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 2va5_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYNI 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 -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.815 175.800 0.026 0.000 0.967 -1 F CA 0.000 58.022 58.000 0.036 0.000 1.383 -1 F CB 0.000 39.025 39.000 0.042 0.000 1.145 0 V N -0.876 119.124 119.914 0.143 0.000 2.392 0 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 0 V C 2.037 178.175 176.094 0.073 0.000 1.059 0 V CA 2.405 64.755 62.300 0.082 0.000 1.051 0 V CB -1.070 30.773 31.823 0.034 0.000 0.658 0 V HN 0.577 nan 8.190 nan 0.000 0.455 1 E N 1.240 121.493 120.200 0.088 0.000 2.200 1 E HA -0.348 4.002 4.350 -0.001 0.000 0.211 1 E C 2.012 178.663 176.600 0.085 0.000 1.048 1 E CA 2.449 58.901 56.400 0.085 0.000 0.851 1 E CB -0.658 29.116 29.700 0.123 0.000 0.747 1 E HN 0.637 nan 8.360 nan 0.000 0.462 2 M N 0.891 120.565 119.600 0.122 0.000 2.465 2 M HA 0.139 4.618 4.480 -0.001 0.000 0.249 2 M C 0.176 176.520 176.300 0.074 0.000 1.130 2 M CA -0.159 55.206 55.300 0.108 0.000 1.067 2 M CB 1.009 33.672 32.600 0.105 0.000 1.394 2 M HN -0.118 nan 8.290 nan 0.000 0.483 3 V N 2.159 122.112 119.914 0.065 0.000 2.763 3 V HA -0.102 4.017 4.120 -0.001 0.000 0.306 3 V C 0.703 176.804 176.094 0.012 0.000 1.059 3 V CA 0.847 63.172 62.300 0.042 0.000 1.138 3 V CB 0.543 32.386 31.823 0.033 0.000 0.940 3 V HN 0.571 nan 8.190 nan 0.000 0.489 4 D N 2.334 122.743 120.400 0.016 0.000 3.041 4 D HA -0.183 4.457 4.640 -0.001 0.000 0.220 4 D C 0.876 177.178 176.300 0.002 0.000 1.157 4 D CA 1.145 55.147 54.000 0.003 0.000 0.876 4 D CB -0.836 39.954 40.800 -0.017 0.000 1.107 4 D HN 0.889 nan 8.370 nan 0.000 0.422 5 N N 0.402 119.119 118.700 0.028 0.000 2.313 5 N HA 0.052 4.792 4.740 -0.001 0.000 0.207 5 N C -0.035 175.512 175.510 0.062 0.000 1.141 5 N CA 0.108 53.200 53.050 0.071 0.000 0.830 5 N CB -0.032 38.532 38.487 0.128 0.000 1.008 5 N HN 0.379 nan 8.380 nan 0.000 0.481 6 L N 0.182 121.418 121.223 0.021 0.000 2.362 6 L HA 0.541 4.881 4.340 -0.001 0.000 0.275 6 L C 0.170 176.976 176.870 -0.106 0.000 0.998 6 L CA -0.737 54.092 54.840 -0.019 0.000 0.820 6 L CB 2.022 44.116 42.059 0.058 0.000 1.270 6 L HN -0.058 nan 8.230 nan 0.000 0.415 7 R N 0.773 121.030 120.500 -0.405 0.000 3.018 7 R HA 0.943 5.283 4.340 -0.001 0.000 0.243 7 R C -0.487 175.232 176.300 -0.969 0.000 1.315 7 R CA -0.681 55.087 56.100 -0.552 0.000 1.039 7 R CB 2.182 32.224 30.300 -0.429 0.000 1.315 7 R HN 0.789 nan 8.270 nan 0.000 0.492 8 G N 0.134 108.553 108.800 -0.636 0.000 2.352 8 G HA2 0.195 4.154 3.960 -0.001 0.000 0.302 8 G HA3 0.195 4.154 3.960 -0.001 0.000 0.302 8 G C -1.896 172.921 174.900 -0.138 0.000 1.370 8 G CA -0.933 43.977 45.100 -0.318 0.000 0.918 8 G HN 0.314 nan 8.290 nan 0.000 0.610 9 K N -0.235 120.130 120.400 -0.058 0.000 2.435 9 K HA 0.675 4.994 4.320 -0.001 0.000 0.251 9 K C 0.056 176.611 176.600 -0.074 0.000 0.954 9 K CA -0.738 55.521 56.287 -0.046 0.000 0.820 9 K CB 2.266 34.777 32.500 0.019 0.000 1.292 9 K HN 0.710 nan 8.250 nan 0.000 0.436 10 S N 0.551 116.214 115.700 -0.062 0.000 2.626 10 S HA 0.078 4.548 4.470 -0.001 0.000 0.303 10 S C 1.264 175.848 174.600 -0.027 0.000 1.256 10 S CA 1.643 59.814 58.200 -0.049 0.000 1.069 10 S CB -0.669 62.516 63.200 -0.025 0.000 0.807 10 S HN 0.879 nan 8.310 nan 0.000 0.500 11 G N 4.188 112.975 108.800 -0.022 0.000 2.220 11 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.269 11 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.269 11 G C 0.652 175.568 174.900 0.027 0.000 0.977 11 G CA 0.836 45.940 45.100 0.005 0.000 0.634 11 G HN 0.742 nan 8.290 nan 0.000 0.539 12 Q N -0.050 119.774 119.800 0.040 0.000 2.356 12 Q HA 0.433 4.773 4.340 -0.001 0.000 0.205 12 Q C 1.337 177.466 176.000 0.216 0.000 0.901 12 Q CA 0.525 56.415 55.803 0.144 0.000 0.938 12 Q CB 0.714 29.541 28.738 0.149 0.000 1.081 12 Q HN 1.650 nan 8.270 nan 0.000 0.517 13 G N 0.428 109.250 108.800 0.036 0.000 2.663 13 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.686 13 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.686 13 G C -1.357 173.460 174.900 -0.137 0.000 1.288 13 G CA -0.964 44.125 45.100 -0.018 0.000 0.836 13 G HN 0.152 nan 8.290 nan 0.000 0.584 14 Y N 0.313 120.583 120.300 -0.049 0.000 2.330 14 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 14 Y C 0.725 176.578 175.900 -0.078 0.000 1.036 14 Y CA -0.071 57.969 58.100 -0.099 0.000 1.125 14 Y CB 1.546 39.950 38.460 -0.094 0.000 1.194 14 Y HN 0.758 nan 8.280 nan 0.000 0.469 15 Y N 0.445 120.780 120.300 0.058 0.000 2.536 15 Y HA 0.817 5.367 4.550 -0.001 0.000 0.347 15 Y C -1.564 174.359 175.900 0.038 0.000 1.000 15 Y CA -1.747 56.357 58.100 0.006 0.000 1.051 15 Y CB 0.951 39.439 38.460 0.046 0.000 1.259 15 Y HN 0.402 nan 8.280 nan 0.000 0.468 16 V N 1.859 121.891 119.914 0.197 0.000 2.769 16 V HA 0.407 4.526 4.120 -0.001 0.000 0.312 16 V C -0.783 175.394 176.094 0.139 0.000 1.061 16 V CA -0.881 61.493 62.300 0.123 0.000 0.931 16 V CB 1.831 33.666 31.823 0.020 0.000 1.010 16 V HN 0.978 nan 8.190 nan 0.000 0.433 17 E N 5.274 125.539 120.200 0.109 0.000 2.290 17 E HA 0.469 4.818 4.350 -0.001 0.000 0.277 17 E C -0.691 175.897 176.600 -0.020 0.000 1.035 17 E CA -0.185 56.245 56.400 0.050 0.000 0.873 17 E CB 0.785 30.491 29.700 0.010 0.000 1.029 17 E HN 0.669 nan 8.360 nan 0.000 0.419 18 M N 2.205 121.794 119.600 -0.017 0.000 2.727 18 M HA 0.397 4.876 4.480 -0.001 0.000 0.300 18 M C -0.427 175.863 176.300 -0.017 0.000 1.246 18 M CA -1.004 54.272 55.300 -0.040 0.000 0.835 18 M CB 2.325 34.886 32.600 -0.065 0.000 1.755 18 M HN 0.484 nan 8.290 nan 0.000 0.473 19 T N -0.950 113.597 114.554 -0.011 0.000 2.887 19 T HA 0.833 5.183 4.350 -0.001 0.000 0.288 19 T C -0.875 173.839 174.700 0.023 0.000 1.021 19 T CA -0.782 61.319 62.100 0.002 0.000 1.000 19 T CB 1.544 70.411 68.868 -0.002 0.000 1.034 19 T HN 0.452 nan 8.240 nan 0.000 0.467 20 V N 1.529 121.451 119.914 0.013 0.000 2.623 20 V HA 0.835 4.954 4.120 -0.001 0.000 0.304 20 V C 0.683 176.816 176.094 0.064 0.000 1.054 20 V CA 0.165 62.463 62.300 -0.004 0.000 0.882 20 V CB 0.855 32.549 31.823 -0.214 0.000 1.002 20 V HN 1.667 nan 8.190 nan 0.000 0.424 21 G N 4.126 112.999 108.800 0.121 0.000 2.758 21 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.686 21 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.686 21 G C -0.429 174.543 174.900 0.120 0.000 1.389 21 G CA -0.331 44.879 45.100 0.184 0.000 0.845 21 G HN 1.233 nan 8.290 nan 0.000 0.572 22 S N 2.652 118.418 115.700 0.111 0.000 2.498 22 S HA 0.752 5.222 4.470 -0.001 0.000 0.317 22 S C -2.050 172.589 174.600 0.064 0.000 1.090 22 S CA -1.096 57.148 58.200 0.072 0.000 1.089 22 S CB 2.476 65.712 63.200 0.061 0.000 0.997 22 S HN 0.821 nan 8.310 nan 0.000 0.470 23 P HA 0.213 nan 4.420 nan 0.000 0.270 23 P C -2.756 174.572 177.300 0.046 0.000 1.223 23 P CA -1.432 61.690 63.100 0.037 0.000 0.785 23 P CB -0.737 30.977 31.700 0.023 0.000 0.923 24 P HA 0.133 nan 4.420 nan 0.000 0.271 24 P C -0.706 176.611 177.300 0.029 0.000 1.226 24 P CA 0.284 63.405 63.100 0.035 0.000 0.765 24 P CB 0.456 32.168 31.700 0.020 0.000 0.835 25 Q N 1.530 121.354 119.800 0.040 0.000 2.400 25 Q HA 0.274 4.613 4.340 -0.001 0.000 0.255 25 Q C -0.139 175.864 176.000 0.005 0.000 1.008 25 Q CA -0.407 55.411 55.803 0.025 0.000 0.841 25 Q CB 0.932 29.708 28.738 0.065 0.000 1.220 25 Q HN 0.375 nan 8.270 nan 0.000 0.474 26 T N 3.573 118.121 114.554 -0.010 0.000 2.901 26 T HA 0.396 4.746 4.350 -0.001 0.000 0.301 26 T C -0.145 174.543 174.700 -0.021 0.000 1.012 26 T CA 0.018 62.107 62.100 -0.018 0.000 1.135 26 T CB 0.245 69.098 68.868 -0.025 0.000 0.936 26 T HN 0.361 nan 8.240 nan 0.000 0.539 27 L N 2.994 124.209 121.223 -0.013 0.000 2.482 27 L HA 0.406 4.746 4.340 -0.001 0.000 0.263 27 L C -0.606 176.268 176.870 0.007 0.000 0.957 27 L CA -1.265 53.568 54.840 -0.011 0.000 0.836 27 L CB 1.996 44.051 42.059 -0.006 0.000 1.324 27 L HN 0.439 nan 8.230 nan 0.000 0.406 28 N N 3.479 122.168 118.700 -0.018 0.000 2.430 28 N HA 0.439 5.178 4.740 -0.001 0.000 0.265 28 N C -0.771 174.780 175.510 0.069 0.000 1.100 28 N CA -0.163 52.889 53.050 0.002 0.000 0.961 28 N CB 1.200 39.522 38.487 -0.274 0.000 1.075 28 N HN 0.309 nan 8.380 nan 0.000 0.478 29 I N 1.941 122.582 120.570 0.117 0.000 2.530 29 I HA 0.326 4.495 4.170 -0.001 0.000 0.297 29 I C 0.149 176.282 176.117 0.027 0.000 1.011 29 I CA -0.925 60.431 61.300 0.094 0.000 1.107 29 I CB 1.716 39.786 38.000 0.117 0.000 1.285 29 I HN 0.290 nan 8.210 nan 0.000 0.436 30 L N 6.237 127.362 121.223 -0.164 0.000 2.265 30 L HA 0.375 4.714 4.340 -0.001 0.000 0.288 30 L C -0.399 176.335 176.870 -0.226 0.000 1.058 30 L CA -0.296 54.327 54.840 -0.363 0.000 0.809 30 L CB 1.137 42.566 42.059 -1.049 0.000 1.179 30 L HN 0.316 nan 8.230 nan 0.000 0.429 31 V N 4.769 124.599 119.914 -0.139 0.000 2.415 31 V HA 0.187 4.307 4.120 -0.001 0.000 0.267 31 V C -0.313 175.701 176.094 -0.133 0.000 1.042 31 V CA -0.004 62.213 62.300 -0.138 0.000 1.000 31 V CB 0.762 32.521 31.823 -0.107 0.000 1.015 31 V HN 0.739 nan 8.190 nan 0.000 0.478 32 D N 3.352 123.669 120.400 -0.140 0.000 2.473 32 D HA 0.215 4.855 4.640 -0.001 0.000 0.253 32 D C 0.936 177.197 176.300 -0.064 0.000 1.233 32 D CA -0.217 53.732 54.000 -0.086 0.000 0.908 32 D CB 1.906 42.669 40.800 -0.062 0.000 1.170 32 D HN 0.556 nan 8.370 nan 0.000 0.558 33 T N -0.006 114.525 114.554 -0.038 0.000 3.148 33 T HA 0.189 4.539 4.350 -0.001 0.000 0.253 33 T C 1.433 176.230 174.700 0.162 0.000 1.134 33 T CA 0.376 62.499 62.100 0.037 0.000 1.051 33 T CB 0.196 69.014 68.868 -0.084 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 0.782 109.650 108.800 0.114 0.000 3.126 34 G HA2 0.427 4.386 3.960 -0.001 0.000 0.224 34 G HA3 0.427 4.386 3.960 -0.001 0.000 0.224 34 G C 0.357 175.338 174.900 0.135 0.000 1.142 34 G CA 0.162 45.369 45.100 0.179 0.000 0.759 34 G HN 0.753 nan 8.290 nan 0.000 0.550 35 S N -1.702 114.030 115.700 0.052 0.000 2.671 35 S HA 0.651 5.120 4.470 -0.001 0.000 0.277 35 S C -0.215 174.381 174.600 -0.007 0.000 1.165 35 S CA -0.391 57.825 58.200 0.026 0.000 0.822 35 S CB 1.882 65.173 63.200 0.151 0.000 1.150 35 S HN -0.055 nan 8.310 nan 0.000 0.479 36 S N 0.486 116.195 115.700 0.015 0.000 2.952 36 S HA 0.400 4.870 4.470 -0.001 0.000 0.251 36 S C -0.502 174.163 174.600 0.109 0.000 1.021 36 S CA -0.592 57.621 58.200 0.022 0.000 1.067 36 S CB -0.387 62.798 63.200 -0.025 0.000 1.002 36 S HN 0.613 nan 8.310 nan 0.000 0.574 37 N N 1.304 120.107 118.700 0.172 0.000 2.314 37 N HA 0.427 5.167 4.740 -0.001 0.000 0.304 37 N C -1.781 173.897 175.510 0.280 0.000 1.073 37 N CA -0.350 52.849 53.050 0.249 0.000 0.822 37 N CB 1.502 40.200 38.487 0.352 0.000 1.280 37 N HN 0.159 nan 8.380 nan 0.000 0.489 38 F N 2.241 122.242 119.950 0.084 0.000 2.371 38 F HA 0.579 5.106 4.527 -0.001 0.000 0.363 38 F C -0.550 175.230 175.800 -0.032 0.000 1.122 38 F CA -1.266 56.737 58.000 0.004 0.000 1.129 38 F CB 0.241 39.249 39.000 0.013 0.000 1.173 38 F HN 0.424 nan 8.300 nan 0.000 0.489 39 A N 6.033 128.584 122.820 -0.449 0.000 2.393 39 A HA 0.777 5.097 4.320 -0.001 0.000 0.306 39 A C -1.576 175.677 177.584 -0.551 0.000 1.050 39 A CA -0.525 51.143 52.037 -0.615 0.000 0.724 39 A CB 1.358 19.725 19.000 -1.055 0.000 1.248 39 A HN 0.933 nan 8.150 nan 0.000 0.424 40 V N 0.089 119.742 119.914 -0.434 0.000 2.735 40 V HA 0.881 5.001 4.120 -0.001 0.000 0.310 40 V C 0.571 176.680 176.094 0.024 0.000 1.061 40 V CA -0.376 61.817 62.300 -0.178 0.000 0.913 40 V CB 1.158 32.835 31.823 -0.242 0.000 1.005 40 V HN 1.525 nan 8.190 nan 0.000 0.428 41 G N 2.006 110.927 108.800 0.202 0.000 2.225 41 G HA2 0.450 4.410 3.960 -0.001 0.000 0.245 41 G HA3 0.450 4.410 3.960 -0.001 0.000 0.245 41 G C 0.626 175.628 174.900 0.169 0.000 1.249 41 G CA 0.262 45.485 45.100 0.205 0.000 0.919 41 G HN 1.772 nan 8.290 nan 0.000 0.486 42 A N 1.748 124.649 122.820 0.134 0.000 2.508 42 A HA 0.773 5.093 4.320 -0.001 0.000 0.257 42 A C 0.986 178.595 177.584 0.043 0.000 1.226 42 A CA 0.825 52.962 52.037 0.165 0.000 0.947 42 A CB 0.244 19.303 19.000 0.099 0.000 1.079 42 A HN 1.612 nan 8.150 nan 0.000 0.531 43 A N 0.409 123.098 122.820 -0.219 0.000 2.515 43 A HA 0.747 5.067 4.320 -0.001 0.000 0.296 43 A C -3.017 173.990 177.584 -0.962 0.000 1.094 43 A CA -1.758 49.970 52.037 -0.515 0.000 0.718 43 A CB 0.883 19.752 19.000 -0.218 0.000 1.307 43 A HN -0.012 nan 8.150 nan 0.000 0.408 44 P HA 0.064 nan 4.420 nan 0.000 0.241 44 P C -0.398 176.683 177.300 -0.364 0.000 1.760 44 P CA 0.410 63.035 63.100 -0.792 0.000 1.081 44 P CB -0.924 30.535 31.700 -0.401 0.000 1.975 45 H N 4.406 123.243 119.070 -0.389 0.000 2.928 45 H HA 0.054 4.610 4.556 -0.000 0.000 0.338 45 H C -0.787 174.374 175.328 -0.279 0.000 1.047 45 H CA -0.882 54.990 56.048 -0.292 0.000 1.435 45 H CB 0.848 30.467 29.762 -0.238 0.000 1.428 45 H HN 0.163 nan 8.280 nan 0.000 0.590 46 P HA -0.164 nan 4.420 nan 0.000 0.222 46 P C 0.520 177.871 177.300 0.085 0.000 1.147 46 P CA 1.003 63.988 63.100 -0.192 0.000 0.790 46 P CB 0.218 31.750 31.700 -0.281 0.000 0.780 47 F N -0.551 119.445 119.950 0.077 0.000 2.797 47 F HA 0.199 4.726 4.527 -0.001 0.000 0.302 47 F C 1.406 177.033 175.800 -0.289 0.000 1.130 47 F CA -0.694 57.261 58.000 -0.076 0.000 1.387 47 F CB -0.978 38.020 39.000 -0.003 0.000 1.107 47 F HN -0.174 nan 8.300 nan 0.000 0.577 48 L N 0.008 121.169 121.223 -0.104 0.000 2.307 48 L HA 0.247 4.586 4.340 -0.001 0.000 0.282 48 L C 1.652 178.424 176.870 -0.163 0.000 1.051 48 L CA -0.504 54.189 54.840 -0.245 0.000 0.804 48 L CB 1.183 43.063 42.059 -0.298 0.000 1.197 48 L HN 0.107 nan 8.230 nan 0.000 0.431 49 H N 2.297 121.304 119.070 -0.105 0.000 2.403 49 H HA 0.118 4.674 4.556 -0.001 0.000 0.298 49 H C 0.280 175.589 175.328 -0.031 0.000 1.059 49 H CA 0.869 56.880 56.048 -0.062 0.000 1.363 49 H CB 0.451 30.159 29.762 -0.090 0.000 1.410 49 H HN 0.525 nan 8.280 nan 0.000 0.528 50 R N -0.500 120.059 120.500 0.098 0.000 2.855 50 R HA 0.425 4.765 4.340 -0.001 0.000 0.266 50 R C -1.531 174.831 176.300 0.104 0.000 1.034 50 R CA -0.849 55.261 56.100 0.016 0.000 0.944 50 R CB 2.293 32.577 30.300 -0.028 0.000 1.219 50 R HN 0.060 nan 8.270 nan 0.000 0.474 51 Y N -2.443 117.841 120.300 -0.027 0.000 2.604 51 Y HA 0.333 4.882 4.550 -0.001 0.000 0.331 51 Y C -1.570 174.371 175.900 0.069 0.000 1.158 51 Y CA -1.543 56.550 58.100 -0.011 0.000 1.056 51 Y CB 0.382 38.817 38.460 -0.042 0.000 1.330 51 Y HN 0.497 nan 8.280 nan 0.000 0.457 52 Y N 3.532 123.883 120.300 0.085 0.000 2.677 52 Y HA 0.194 4.744 4.550 -0.000 0.000 0.335 52 Y C -0.215 175.702 175.900 0.027 0.000 1.162 52 Y CA -0.373 57.730 58.100 0.005 0.000 1.483 52 Y CB 0.600 39.052 38.460 -0.015 0.000 1.209 52 Y HN 0.704 nan 8.280 nan 0.000 0.528 53 Q N 7.444 127.220 119.800 -0.041 0.000 2.569 53 Q HA 0.216 4.556 4.340 -0.001 0.000 0.226 53 Q C 1.015 176.770 176.000 -0.409 0.000 1.136 53 Q CA -0.377 55.310 55.803 -0.193 0.000 0.947 53 Q CB 0.698 29.347 28.738 -0.148 0.000 1.218 53 Q HN 0.779 nan 8.270 nan 0.000 0.547 54 R N 1.071 121.104 120.500 -0.778 0.000 2.159 54 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 54 R C 2.132 178.185 176.300 -0.412 0.000 1.131 54 R CA 1.302 56.872 56.100 -0.884 0.000 0.982 54 R CB 0.074 29.623 30.300 -1.252 0.000 0.868 54 R HN 0.601 nan 8.270 nan 0.000 0.453 55 Q N 0.987 120.619 119.800 -0.280 0.000 2.291 55 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 55 Q C 1.388 177.336 176.000 -0.088 0.000 0.976 55 Q CA 1.442 57.157 55.803 -0.147 0.000 0.875 55 Q CB -0.109 28.566 28.738 -0.106 0.000 0.927 55 Q HN 0.433 nan 8.270 nan 0.000 0.450 56 L N 0.851 122.022 121.223 -0.088 0.000 2.628 56 L HA 0.269 4.609 4.340 -0.001 0.000 0.229 56 L C 0.674 177.547 176.870 0.005 0.000 1.137 56 L CA -0.273 54.546 54.840 -0.035 0.000 0.909 56 L CB 0.552 42.591 42.059 -0.034 0.000 1.137 56 L HN -0.033 nan 8.230 nan 0.000 0.470 57 S N -1.171 114.539 115.700 0.016 0.000 2.498 57 S HA 0.286 4.755 4.470 -0.001 0.000 0.317 57 S C 1.076 175.737 174.600 0.102 0.000 1.090 57 S CA -0.576 57.676 58.200 0.087 0.000 1.089 57 S CB 1.464 64.768 63.200 0.173 0.000 0.997 57 S HN 0.172 nan 8.310 nan 0.000 0.470 58 S N 2.907 118.659 115.700 0.086 0.000 2.402 58 S HA -0.092 4.378 4.470 -0.001 0.000 0.229 58 S C 1.691 176.349 174.600 0.096 0.000 1.021 58 S CA 1.608 59.854 58.200 0.076 0.000 0.974 58 S CB -0.378 62.855 63.200 0.054 0.000 0.800 58 S HN 0.915 nan 8.310 nan 0.000 0.484 59 T N -1.034 113.590 114.554 0.117 0.000 3.107 59 T HA 0.176 4.526 4.350 -0.001 0.000 0.249 59 T C 0.393 175.179 174.700 0.143 0.000 1.096 59 T CA -0.336 61.829 62.100 0.108 0.000 1.012 59 T CB -0.512 68.412 68.868 0.094 0.000 0.977 59 T HN 0.341 nan 8.240 nan 0.000 0.527 60 Y N 2.833 123.182 120.300 0.083 0.000 2.607 60 Y HA 0.299 4.849 4.550 -0.001 0.000 0.348 60 Y C 0.433 176.372 175.900 0.065 0.000 1.261 60 Y CA -0.597 57.560 58.100 0.094 0.000 1.480 60 Y CB 0.398 38.890 38.460 0.053 0.000 1.358 60 Y HN 0.041 nan 8.280 nan 0.000 0.630 61 R N 4.210 124.082 120.500 -1.046 0.000 2.772 61 R HA 0.084 4.424 4.340 -0.001 0.000 0.288 61 R C -1.579 174.248 176.300 -0.788 0.000 1.365 61 R CA -0.814 54.904 56.100 -0.638 0.000 1.023 61 R CB 0.665 30.796 30.300 -0.282 0.000 1.261 61 R HN 0.704 nan 8.270 nan 0.000 0.422 62 D N 2.414 122.508 120.400 -0.511 0.000 2.419 62 D HA 0.003 4.643 4.640 -0.001 0.000 0.236 62 D C 0.501 176.745 176.300 -0.094 0.000 1.165 62 D CA 0.332 54.241 54.000 -0.152 0.000 0.882 62 D CB 1.062 41.930 40.800 0.113 0.000 1.201 62 D HN 0.481 nan 8.370 nan 0.000 0.443 63 L N 3.085 124.302 121.223 -0.011 0.000 3.014 63 L HA 0.221 4.560 4.340 -0.001 0.000 0.263 63 L C 0.566 177.457 176.870 0.035 0.000 1.207 63 L CA -0.178 54.667 54.840 0.007 0.000 1.017 63 L CB 0.012 42.084 42.059 0.022 0.000 1.360 63 L HN 0.446 nan 8.230 nan 0.000 0.560 64 R N 1.290 121.820 120.500 0.050 0.000 3.184 64 R HA -0.209 4.130 4.340 -0.001 0.000 0.242 64 R C -0.013 176.316 176.300 0.048 0.000 0.907 64 R CA 0.790 56.920 56.100 0.051 0.000 0.618 64 R CB -1.322 28.999 30.300 0.035 0.000 1.016 64 R HN 0.324 nan 8.270 nan 0.000 0.469 65 K N -0.538 119.899 120.400 0.062 0.000 2.542 65 K HA 0.462 4.781 4.320 -0.001 0.000 0.259 65 K C 0.144 176.787 176.600 0.072 0.000 0.932 65 K CA -0.141 56.179 56.287 0.056 0.000 0.820 65 K CB 1.873 34.402 32.500 0.049 0.000 1.345 65 K HN 0.142 nan 8.250 nan 0.000 0.432 66 G N 0.400 109.236 108.800 0.060 0.000 2.525 66 G HA2 0.617 4.577 3.960 -0.001 0.000 0.287 66 G HA3 0.617 4.577 3.960 -0.001 0.000 0.287 66 G C -0.751 174.186 174.900 0.063 0.000 1.350 66 G CA -0.337 44.805 45.100 0.071 0.000 1.039 66 G HN 0.688 nan 8.290 nan 0.000 0.513 67 V N -3.774 116.170 119.914 0.050 0.000 2.839 67 V HA 0.436 4.555 4.120 -0.001 0.000 0.284 67 V C -1.784 174.217 176.094 -0.156 0.000 1.397 67 V CA -1.010 61.266 62.300 -0.040 0.000 0.938 67 V CB 0.896 32.717 31.823 -0.003 0.000 1.112 67 V HN 0.886 nan 8.190 nan 0.000 0.443 68 Y N 4.075 124.161 120.300 -0.356 0.000 2.662 68 Y HA 0.680 5.230 4.550 -0.001 0.000 0.358 68 Y C -0.229 175.344 175.900 -0.545 0.000 1.041 68 Y CA -0.733 57.129 58.100 -0.397 0.000 1.184 68 Y CB 1.504 39.827 38.460 -0.229 0.000 1.114 68 Y HN 0.653 nan 8.280 nan 0.000 0.650 69 V N 7.490 126.775 119.914 -1.048 0.000 2.326 69 V HA 0.201 4.320 4.120 -0.001 0.000 0.249 69 V C -2.094 173.340 176.094 -1.099 0.000 1.114 69 V CA -1.259 60.365 62.300 -1.125 0.000 1.028 69 V CB -0.501 30.287 31.823 -1.725 0.000 1.170 69 V HN 0.531 nan 8.190 nan 0.000 0.494 70 P HA 0.509 nan 4.420 nan 0.000 0.280 70 P C -0.786 176.136 177.300 -0.631 0.000 1.272 70 P CA -0.187 62.587 63.100 -0.543 0.000 0.819 70 P CB 1.232 32.831 31.700 -0.169 0.000 1.122 71 Y N -2.112 118.159 120.300 -0.048 0.000 3.326 71 Y HA 0.571 5.121 4.550 -0.001 0.000 0.269 71 Y C 0.435 176.343 175.900 0.012 0.000 2.118 71 Y CA -0.637 57.462 58.100 -0.001 0.000 0.942 71 Y CB 0.796 39.277 38.460 0.034 0.000 1.585 71 Y HN 0.149 nan 8.280 nan 0.000 0.542 72 T N 1.638 116.326 114.554 0.223 0.000 3.446 72 T HA 0.148 4.498 4.350 -0.001 0.000 0.289 72 T C -1.554 173.204 174.700 0.097 0.000 1.203 72 T CA -0.503 61.668 62.100 0.119 0.000 1.645 72 T CB -0.399 68.519 68.868 0.083 0.000 0.841 72 T HN 0.536 nan 8.240 nan 0.000 0.617 73 Q N 1.954 121.817 119.800 0.104 0.000 2.928 73 Q HA 0.387 4.727 4.340 -0.001 0.000 0.353 73 Q C 0.322 176.407 176.000 0.141 0.000 0.870 73 Q CA -0.810 55.063 55.803 0.116 0.000 0.963 73 Q CB 0.578 29.365 28.738 0.081 0.000 1.419 73 Q HN 0.569 nan 8.270 nan 0.000 0.396 74 G N 1.820 110.752 108.800 0.221 0.000 2.489 74 G HA2 0.511 4.471 3.960 -0.001 0.000 0.271 74 G HA3 0.511 4.471 3.960 -0.001 0.000 0.271 74 G C -0.483 174.545 174.900 0.214 0.000 1.427 74 G CA -0.033 45.234 45.100 0.278 0.000 1.057 74 G HN 0.576 nan 8.290 nan 0.000 0.532 75 K N -2.131 118.379 120.400 0.183 0.000 2.894 75 K HA 0.297 4.617 4.320 -0.001 0.000 0.293 75 K C -1.470 175.006 176.600 -0.207 0.000 1.091 75 K CA -0.960 55.221 56.287 -0.176 0.000 0.865 75 K CB 0.315 32.604 32.500 -0.352 0.000 1.441 75 K HN 1.050 nan 8.250 nan 0.000 0.361 76 W N 1.188 122.135 121.300 -0.587 0.000 3.083 76 W HA 0.783 5.443 4.660 -0.001 0.000 0.333 76 W C -1.571 174.625 176.519 -0.539 0.000 1.217 76 W CA -0.577 56.408 57.345 -0.600 0.000 1.170 76 W CB 1.480 30.405 29.460 -0.892 0.000 1.437 76 W HN 0.981 nan 8.180 nan 0.000 0.557 77 E N 1.455 121.664 120.200 0.016 0.000 2.390 77 E HA 0.807 5.157 4.350 -0.001 0.000 0.277 77 E C -0.758 176.002 176.600 0.266 0.000 0.939 77 E CA -0.901 55.499 56.400 0.001 0.000 0.769 77 E CB 2.364 32.008 29.700 -0.093 0.000 1.251 77 E HN 0.803 nan 8.360 nan 0.000 0.450 78 G N 0.859 109.819 108.800 0.266 0.000 2.650 78 G HA2 0.451 4.411 3.960 -0.001 0.000 0.310 78 G HA3 0.451 4.411 3.960 -0.001 0.000 0.310 78 G C -1.570 173.450 174.900 0.200 0.000 1.270 78 G CA -0.820 44.438 45.100 0.264 0.000 0.810 78 G HN 0.471 nan 8.290 nan 0.000 0.493 79 E N 0.329 120.642 120.200 0.188 0.000 2.279 79 E HA 0.368 4.718 4.350 -0.001 0.000 0.252 79 E C -0.595 176.125 176.600 0.200 0.000 0.894 79 E CA -0.459 56.040 56.400 0.166 0.000 0.785 79 E CB 2.199 31.983 29.700 0.141 0.000 1.237 79 E HN 0.326 nan 8.360 nan 0.000 0.418 80 L N 2.595 123.923 121.223 0.175 0.000 2.499 80 L HA 0.354 4.694 4.340 -0.001 0.000 0.273 80 L C 0.866 177.841 176.870 0.175 0.000 1.195 80 L CA 0.346 55.289 54.840 0.171 0.000 0.882 80 L CB 0.306 42.441 42.059 0.126 0.000 1.133 80 L HN 0.631 nan 8.230 nan 0.000 0.483 81 G N 1.249 110.168 108.800 0.198 0.000 2.975 81 G HA2 0.763 4.722 3.960 -0.001 0.000 0.291 81 G HA3 0.763 4.722 3.960 -0.001 0.000 0.291 81 G C -1.103 173.818 174.900 0.034 0.000 1.334 81 G CA -0.085 45.054 45.100 0.065 0.000 0.843 81 G HN 0.547 nan 8.290 nan 0.000 0.548 82 T N -2.057 112.437 114.554 -0.100 0.000 3.041 82 T HA 0.635 4.985 4.350 -0.001 0.000 0.321 82 T C -1.761 172.973 174.700 0.056 0.000 1.184 82 T CA -0.652 61.464 62.100 0.027 0.000 1.050 82 T CB 2.776 71.642 68.868 -0.003 0.000 1.159 82 T HN 0.587 nan 8.240 nan 0.000 0.469 83 D N 0.987 121.483 120.400 0.160 0.000 2.812 83 D HA 0.449 5.089 4.640 -0.001 0.000 0.318 83 D C -0.913 175.470 176.300 0.138 0.000 1.234 83 D CA -0.818 53.295 54.000 0.187 0.000 0.989 83 D CB 1.826 42.839 40.800 0.354 0.000 1.442 83 D HN 0.679 nan 8.370 nan 0.000 0.537 84 L N 1.568 122.864 121.223 0.123 0.000 2.268 84 L HA 0.398 4.737 4.340 -0.001 0.000 0.289 84 L C -0.181 176.747 176.870 0.097 0.000 1.064 84 L CA -0.805 54.087 54.840 0.087 0.000 0.824 84 L CB 1.196 43.293 42.059 0.063 0.000 1.202 84 L HN 0.064 nan 8.230 nan 0.000 0.433 85 V N 2.386 122.370 119.914 0.117 0.000 2.567 85 V HA 0.484 4.604 4.120 -0.001 0.000 0.289 85 V C 0.390 176.543 176.094 0.098 0.000 1.049 85 V CA -0.227 62.153 62.300 0.134 0.000 0.969 85 V CB 1.533 33.491 31.823 0.225 0.000 0.995 85 V HN 0.872 nan 8.190 nan 0.000 0.471 86 S N 4.709 120.445 115.700 0.061 0.000 2.627 86 S HA 0.770 5.239 4.470 -0.001 0.000 0.283 86 S C -1.111 173.494 174.600 0.008 0.000 1.127 86 S CA -0.764 57.459 58.200 0.037 0.000 0.863 86 S CB 1.892 65.103 63.200 0.017 0.000 1.121 86 S HN 0.514 nan 8.310 nan 0.000 0.479 87 I N 2.878 123.450 120.570 0.003 0.000 2.521 87 I HA 0.325 4.495 4.170 -0.001 0.000 0.277 87 I C -2.016 174.074 176.117 -0.044 0.000 1.054 87 I CA -2.244 59.040 61.300 -0.027 0.000 1.117 87 I CB 1.959 39.957 38.000 -0.004 0.000 1.217 87 I HN 0.475 nan 8.210 nan 0.000 0.469 88 P HA -0.213 nan 4.420 nan 0.000 0.218 88 P C 0.491 177.703 177.300 -0.146 0.000 1.165 88 P CA 1.707 64.681 63.100 -0.210 0.000 0.922 88 P CB 0.020 31.457 31.700 -0.437 0.000 0.794 89 H N -1.110 117.980 119.070 0.033 0.000 2.540 89 H HA 0.568 5.123 4.556 -0.001 0.000 0.264 89 H C 1.061 176.413 175.328 0.040 0.000 1.427 89 H CA -0.040 56.031 56.048 0.039 0.000 1.103 89 H CB -0.492 29.292 29.762 0.036 0.000 1.572 89 H HN 0.125 nan 8.280 nan 0.000 0.511 90 G N 0.638 109.511 108.800 0.122 0.000 3.183 90 G HA2 0.354 4.314 3.960 -0.001 0.000 0.247 90 G HA3 0.354 4.314 3.960 -0.001 0.000 0.247 90 G C -2.639 172.317 174.900 0.095 0.000 1.211 90 G CA -1.257 43.898 45.100 0.091 0.000 0.835 90 G HN 0.006 nan 8.290 nan 0.000 0.604 91 P HA 0.202 nan 4.420 nan 0.000 0.274 91 P C -0.819 176.515 177.300 0.057 0.000 1.237 91 P CA -0.281 62.867 63.100 0.081 0.000 0.793 91 P CB 1.119 32.854 31.700 0.058 0.000 0.977 92 N N 0.507 119.240 118.700 0.056 0.000 3.331 92 N HA 0.250 4.990 4.740 -0.001 0.000 0.303 92 N C -0.804 174.714 175.510 0.014 0.000 1.326 92 N CA -0.260 52.812 53.050 0.038 0.000 1.207 92 N CB -0.659 37.856 38.487 0.046 0.000 1.477 92 N HN 0.166 nan 8.380 nan 0.000 0.541 93 V N -1.681 118.232 119.914 -0.002 0.000 2.638 93 V HA 0.627 4.747 4.120 -0.001 0.000 0.306 93 V C 0.251 176.328 176.094 -0.029 0.000 1.052 93 V CA -0.813 61.468 62.300 -0.033 0.000 0.885 93 V CB 1.435 33.215 31.823 -0.072 0.000 0.999 93 V HN 0.013 nan 8.190 nan 0.000 0.424 94 T N 4.391 118.928 114.554 -0.028 0.000 2.922 94 T HA 0.800 5.150 4.350 -0.001 0.000 0.285 94 T C -0.085 174.585 174.700 -0.049 0.000 1.005 94 T CA -0.295 61.793 62.100 -0.019 0.000 1.061 94 T CB 1.527 70.393 68.868 -0.004 0.000 1.007 94 T HN 1.449 nan 8.240 nan 0.000 0.502 95 V N 0.305 120.194 119.914 -0.043 0.000 3.178 95 V HA 0.658 4.778 4.120 -0.001 0.000 0.302 95 V C -0.762 175.310 176.094 -0.038 0.000 1.262 95 V CA -1.544 60.704 62.300 -0.086 0.000 1.030 95 V CB 2.071 33.772 31.823 -0.204 0.000 1.074 95 V HN 0.829 nan 8.190 nan 0.000 0.438 96 R N 1.653 122.125 120.500 -0.047 0.000 2.215 96 R HA 0.820 5.160 4.340 -0.001 0.000 0.337 96 R C -0.338 175.958 176.300 -0.007 0.000 1.010 96 R CA 0.231 56.329 56.100 -0.004 0.000 0.871 96 R CB 0.814 31.110 30.300 -0.007 0.000 1.134 96 R HN 1.280 nan 8.270 nan 0.000 0.477 97 A N 3.888 126.743 122.820 0.058 0.000 2.386 97 A HA 0.475 4.794 4.320 -0.001 0.000 0.308 97 A C -0.820 176.865 177.584 0.168 0.000 1.128 97 A CA -1.102 50.992 52.037 0.094 0.000 0.789 97 A CB 1.053 20.144 19.000 0.152 0.000 1.325 97 A HN 0.775 nan 8.150 nan 0.000 0.437 98 N N -0.079 118.723 118.700 0.170 0.000 2.381 98 N HA 0.364 5.104 4.740 -0.001 0.000 0.241 98 N C -0.686 174.990 175.510 0.277 0.000 1.279 98 N CA 0.677 53.839 53.050 0.187 0.000 0.896 98 N CB 0.283 38.867 38.487 0.162 0.000 1.118 98 N HN 0.522 nan 8.380 nan 0.000 0.438 99 I N -0.096 120.602 120.570 0.214 0.000 2.649 99 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 99 I C -0.756 175.440 176.117 0.132 0.000 1.222 99 I CA -0.968 60.410 61.300 0.128 0.000 1.046 99 I CB 1.895 39.941 38.000 0.077 0.000 1.272 99 I HN 0.378 nan 8.210 nan 0.000 0.425 100 A N 4.729 127.583 122.820 0.057 0.000 2.302 100 A HA 0.762 5.082 4.320 -0.001 0.000 0.295 100 A C 0.379 177.974 177.584 0.017 0.000 1.235 100 A CA -0.354 51.755 52.037 0.119 0.000 0.876 100 A CB 0.533 19.680 19.000 0.246 0.000 1.133 100 A HN 0.834 nan 8.150 nan 0.000 0.533 101 A N 4.120 127.023 122.820 0.138 0.000 2.350 101 A HA 0.512 4.832 4.320 -0.001 0.000 0.293 101 A C 0.192 177.824 177.584 0.079 0.000 1.231 101 A CA -0.282 51.833 52.037 0.130 0.000 0.883 101 A CB -0.450 18.643 19.000 0.154 0.000 1.133 101 A HN 0.768 nan 8.150 nan 0.000 0.533 102 I N 3.272 123.839 120.570 -0.005 0.000 2.533 102 I HA 0.103 4.273 4.170 -0.001 0.000 0.284 102 I C 1.503 177.679 176.117 0.098 0.000 1.109 102 I CA 0.538 61.848 61.300 0.017 0.000 1.412 102 I CB 1.049 38.981 38.000 -0.112 0.000 1.396 102 I HN 0.844 nan 8.210 nan 0.000 0.543 103 T N 0.818 115.441 114.554 0.114 0.000 2.986 103 T HA 0.253 4.603 4.350 -0.001 0.000 0.264 103 T C 0.276 175.026 174.700 0.083 0.000 0.964 103 T CA -0.250 61.899 62.100 0.081 0.000 0.895 103 T CB 0.541 69.448 68.868 0.065 0.000 1.163 103 T HN 0.632 nan 8.240 nan 0.000 0.517 104 E N 0.778 121.038 120.200 0.099 0.000 2.392 104 E HA 0.552 4.902 4.350 -0.001 0.000 0.279 104 E C -1.713 174.929 176.600 0.069 0.000 0.964 104 E CA -0.593 55.859 56.400 0.086 0.000 0.777 104 E CB 2.313 32.050 29.700 0.063 0.000 1.249 104 E HN 0.378 nan 8.360 nan 0.000 0.449 105 S N 1.932 117.678 115.700 0.076 0.000 2.552 105 S HA 0.456 4.926 4.470 -0.001 0.000 0.272 105 S C -1.760 172.889 174.600 0.082 0.000 1.150 105 S CA -1.022 57.198 58.200 0.034 0.000 0.849 105 S CB 1.783 64.970 63.200 -0.023 0.000 1.113 105 S HN 0.482 nan 8.310 nan 0.000 0.458 106 D N 0.391 120.839 120.400 0.080 0.000 2.696 106 D HA 0.509 5.149 4.640 -0.001 0.000 0.251 106 D C -0.789 175.616 176.300 0.176 0.000 1.188 106 D CA -0.428 53.644 54.000 0.120 0.000 0.876 106 D CB 1.027 41.874 40.800 0.080 0.000 1.334 106 D HN 0.727 nan 8.370 nan 0.000 0.540 107 K N 2.087 122.602 120.400 0.192 0.000 3.069 107 K HA -0.256 4.064 4.320 -0.001 0.000 0.267 107 K C -0.023 176.711 176.600 0.223 0.000 1.082 107 K CA 0.559 56.962 56.287 0.193 0.000 0.782 107 K CB -1.163 31.428 32.500 0.153 0.000 1.230 107 K HN 0.462 nan 8.250 nan 0.000 0.488 108 F N 0.294 120.257 119.950 0.020 0.000 2.387 108 F HA 0.277 4.803 4.527 -0.001 0.000 0.278 108 F C 0.607 176.382 175.800 -0.042 0.000 1.010 108 F CA -0.051 57.924 58.000 -0.042 0.000 1.236 108 F CB 0.262 39.135 39.000 -0.212 0.000 1.137 108 F HN -0.098 nan 8.300 nan 0.000 0.604 109 F N 2.235 122.142 119.950 -0.072 0.000 2.506 109 F HA 0.235 4.762 4.527 -0.000 0.000 0.351 109 F C 0.270 175.924 175.800 -0.244 0.000 1.136 109 F CA -0.397 57.371 58.000 -0.387 0.000 1.298 109 F CB -0.133 38.645 39.000 -0.368 0.000 1.145 109 F HN -0.193 nan 8.300 nan 0.000 0.593 110 I N 2.709 123.107 120.570 -0.287 0.000 2.362 110 I HA 0.143 4.313 4.170 -0.001 0.000 0.289 110 I C -0.109 175.776 176.117 -0.387 0.000 0.994 110 I CA -0.955 60.191 61.300 -0.257 0.000 1.158 110 I CB 1.250 39.101 38.000 -0.249 0.000 1.315 110 I HN 0.444 nan 8.210 nan 0.000 0.451 111 N N 4.847 123.174 118.700 -0.623 0.000 2.434 111 N HA 0.145 4.884 4.740 -0.001 0.000 0.268 111 N C 0.806 176.008 175.510 -0.514 0.000 1.256 111 N CA 1.415 53.851 53.050 -1.023 0.000 0.914 111 N CB 0.635 38.205 38.487 -1.528 0.000 1.088 111 N HN 0.887 nan 8.380 nan 0.000 0.478 112 G N 1.550 110.115 108.800 -0.392 0.000 2.159 112 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.227 112 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.227 112 G C 0.104 174.909 174.900 -0.158 0.000 0.986 112 G CA 0.345 45.309 45.100 -0.228 0.000 0.651 112 G HN 0.974 nan 8.290 nan 0.000 0.523 113 S N -1.055 114.499 115.700 -0.243 0.000 2.713 113 S HA 0.613 5.083 4.470 -0.001 0.000 0.283 113 S C 0.555 175.076 174.600 -0.132 0.000 1.161 113 S CA 0.036 58.093 58.200 -0.238 0.000 0.999 113 S CB 1.857 64.736 63.200 -0.536 0.000 1.039 113 S HN 0.320 nan 8.310 nan 0.000 0.548 114 N N 0.612 119.208 118.700 -0.174 0.000 2.282 114 N HA 0.170 4.910 4.740 -0.001 0.000 0.240 114 N C -0.807 174.403 175.510 -0.501 0.000 1.182 114 N CA -0.510 52.367 53.050 -0.290 0.000 0.874 114 N CB 0.337 38.626 38.487 -0.331 0.000 1.126 114 N HN 0.810 nan 8.380 nan 0.000 0.516 115 W N 0.168 121.242 121.300 -0.377 0.000 2.736 115 W HA 0.498 5.158 4.660 -0.000 0.000 0.335 115 W C -0.696 175.731 176.519 -0.153 0.000 1.059 115 W CA -0.662 56.475 57.345 -0.346 0.000 1.226 115 W CB 0.751 30.050 29.460 -0.268 0.000 1.416 115 W HN -0.127 nan 8.180 nan 0.000 0.505 116 E N 1.760 122.080 120.200 0.200 0.000 2.562 116 E HA 0.354 4.704 4.350 -0.001 0.000 0.214 116 E C 0.525 177.320 176.600 0.324 0.000 0.979 116 E CA 0.067 56.503 56.400 0.059 0.000 1.002 116 E CB 1.422 31.109 29.700 -0.021 0.000 1.048 116 E HN 0.640 nan 8.360 nan 0.000 0.488 117 G N 0.013 109.102 108.800 0.481 0.000 2.576 117 G HA2 0.500 4.460 3.960 -0.001 0.000 0.290 117 G HA3 0.500 4.460 3.960 -0.001 0.000 0.290 117 G C -1.709 173.269 174.900 0.130 0.000 1.442 117 G CA -0.796 44.493 45.100 0.315 0.000 0.792 117 G HN 0.076 nan 8.290 nan 0.000 0.491 118 I N -0.243 120.362 120.570 0.059 0.000 2.498 118 I HA 0.748 4.917 4.170 -0.001 0.000 0.301 118 I C -1.128 175.059 176.117 0.117 0.000 0.984 118 I CA -1.250 60.045 61.300 -0.007 0.000 1.204 118 I CB 1.737 39.795 38.000 0.097 0.000 1.362 118 I HN 0.400 nan 8.210 nan 0.000 0.471 119 L N 7.022 128.270 121.223 0.041 0.000 2.342 119 L HA 0.614 4.954 4.340 -0.001 0.000 0.276 119 L C -0.207 176.638 176.870 -0.041 0.000 0.997 119 L CA -0.055 54.795 54.840 0.017 0.000 0.838 119 L CB 1.249 43.178 42.059 -0.216 0.000 1.224 119 L HN 0.604 nan 8.230 nan 0.000 0.416 120 G N 5.406 114.228 108.800 0.036 0.000 2.393 120 G HA2 0.423 4.383 3.960 -0.001 0.000 0.311 120 G HA3 0.423 4.383 3.960 -0.001 0.000 0.311 120 G C 0.323 175.198 174.900 -0.041 0.000 1.067 120 G CA -0.378 44.732 45.100 0.017 0.000 1.000 120 G HN 0.714 nan 8.290 nan 0.000 0.422 121 L N 1.993 123.147 121.223 -0.116 0.000 2.628 121 L HA 0.274 4.613 4.340 -0.001 0.000 0.229 121 L C 1.799 178.591 176.870 -0.130 0.000 1.137 121 L CA -0.169 54.557 54.840 -0.189 0.000 0.909 121 L CB -0.078 41.682 42.059 -0.499 0.000 1.137 121 L HN 0.566 nan 8.230 nan 0.000 0.470 122 A N -0.945 121.761 122.820 -0.191 0.000 2.529 122 A HA 0.481 4.801 4.320 -0.001 0.000 0.269 122 A C -0.697 176.601 177.584 -0.477 0.000 1.509 122 A CA -0.088 51.622 52.037 -0.544 0.000 0.857 122 A CB 0.087 18.835 19.000 -0.421 0.000 1.531 122 A HN 0.073 nan 8.150 nan 0.000 0.541 123 Y N -2.198 117.986 120.300 -0.192 0.000 2.432 123 Y HA 0.484 5.033 4.550 -0.000 0.000 0.322 123 Y C 1.619 177.501 175.900 -0.029 0.000 1.246 123 Y CA 0.057 58.114 58.100 -0.071 0.000 1.268 123 Y CB 1.090 39.521 38.460 -0.049 0.000 1.276 123 Y HN 0.668 nan 8.280 nan 0.000 0.499 124 A N 0.411 123.354 122.820 0.205 0.000 1.917 124 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 124 A C 1.945 179.590 177.584 0.101 0.000 1.182 124 A CA 2.156 54.267 52.037 0.124 0.000 0.633 124 A CB -0.674 18.395 19.000 0.114 0.000 0.819 124 A HN 0.951 nan 8.150 nan 0.000 0.448 125 E N -0.541 119.735 120.200 0.127 0.000 2.147 125 E HA -0.223 4.126 4.350 -0.001 0.000 0.199 125 E C 1.686 178.353 176.600 0.113 0.000 1.005 125 E CA 1.679 58.154 56.400 0.125 0.000 0.810 125 E CB -0.330 29.475 29.700 0.175 0.000 0.736 125 E HN 0.939 nan 8.360 nan 0.000 0.460 126 I N -2.916 117.681 120.570 0.044 0.000 3.956 126 I HA 0.281 4.451 4.170 -0.001 0.000 0.333 126 I C 0.595 176.687 176.117 -0.043 0.000 1.302 126 I CA -0.407 60.858 61.300 -0.058 0.000 1.122 126 I CB 0.425 38.189 38.000 -0.395 0.000 1.013 126 I HN -0.233 nan 8.210 nan 0.000 0.405 127 A N 2.276 125.101 122.820 0.007 0.000 2.475 127 A HA 0.351 4.671 4.320 -0.001 0.000 0.293 127 A C 0.328 177.928 177.584 0.027 0.000 1.252 127 A CA -0.217 51.839 52.037 0.032 0.000 0.920 127 A CB -0.316 18.722 19.000 0.063 0.000 1.125 127 A HN 0.482 nan 8.150 nan 0.000 0.528 128 R N 3.646 124.148 120.500 0.003 0.000 2.590 128 R HA 0.186 4.526 4.340 -0.001 0.000 0.274 128 R C -1.371 174.928 176.300 -0.001 0.000 1.061 128 R CA -0.968 55.113 56.100 -0.031 0.000 1.081 128 R CB 0.600 30.828 30.300 -0.120 0.000 0.984 128 R HN 0.539 nan 8.270 nan 0.000 0.448 129 P HA -0.068 nan 4.420 nan 0.000 0.224 129 P C -0.780 176.520 177.300 -0.001 0.000 1.157 129 P CA 1.123 64.212 63.100 -0.019 0.000 0.799 129 P CB 0.206 31.901 31.700 -0.007 0.000 0.809 130 D N -2.309 118.101 120.400 0.017 0.000 2.671 130 D HA 0.070 4.710 4.640 -0.001 0.000 0.273 130 D C -0.214 176.108 176.300 0.037 0.000 1.264 130 D CA -0.665 53.350 54.000 0.025 0.000 0.788 130 D CB -0.174 40.639 40.800 0.021 0.000 1.324 130 D HN -0.302 nan 8.370 nan 0.000 0.424 131 D N -0.478 119.947 120.400 0.041 0.000 2.384 131 D HA -0.152 4.488 4.640 -0.001 0.000 0.222 131 D C 1.429 177.758 176.300 0.049 0.000 0.976 131 D CA 1.121 55.151 54.000 0.051 0.000 0.915 131 D CB -0.325 40.506 40.800 0.052 0.000 0.896 131 D HN 0.309 nan 8.370 nan 0.000 0.523 132 S N -0.473 115.252 115.700 0.041 0.000 2.474 132 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 132 S C 0.944 175.573 174.600 0.048 0.000 0.997 132 S CA -0.302 57.922 58.200 0.039 0.000 0.949 132 S CB -0.495 62.724 63.200 0.031 0.000 0.766 132 S HN 0.261 nan 8.310 nan 0.000 0.517 133 L N 3.623 124.881 121.223 0.057 0.000 2.454 133 L HA 0.312 4.651 4.340 -0.001 0.000 0.284 133 L C 0.279 177.198 176.870 0.083 0.000 1.139 133 L CA -0.390 54.493 54.840 0.073 0.000 0.911 133 L CB -0.474 41.635 42.059 0.084 0.000 1.262 133 L HN 0.366 nan 8.230 nan 0.000 0.453 134 E N 6.824 127.068 120.200 0.074 0.000 2.383 134 E HA 0.111 4.461 4.350 -0.001 0.000 0.257 134 E C -2.170 174.486 176.600 0.094 0.000 1.079 134 E CA -1.326 55.117 56.400 0.072 0.000 0.934 134 E CB 0.409 30.136 29.700 0.045 0.000 0.978 134 E HN 0.437 nan 8.360 nan 0.000 0.462 135 P HA -0.074 nan 4.420 nan 0.000 0.269 135 P C -0.043 177.342 177.300 0.141 0.000 1.217 135 P CA -0.150 63.036 63.100 0.143 0.000 0.783 135 P CB 0.363 32.140 31.700 0.128 0.000 0.898 136 F N 2.028 121.984 119.950 0.011 0.000 2.043 136 F HA -0.259 4.267 4.527 -0.001 0.000 0.297 136 F C 2.031 177.790 175.800 -0.069 0.000 1.121 136 F CA 1.571 59.523 58.000 -0.081 0.000 1.199 136 F CB -0.785 38.069 39.000 -0.244 0.000 0.968 136 F HN 0.204 nan 8.300 nan 0.000 0.478 137 F N 1.506 121.463 119.950 0.011 0.000 2.171 137 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 137 F C 2.071 177.798 175.800 -0.120 0.000 1.090 137 F CA 2.080 60.020 58.000 -0.101 0.000 1.293 137 F CB -0.630 38.368 39.000 -0.004 0.000 1.013 137 F HN 0.030 nan 8.300 nan 0.000 0.486 138 D N -0.622 119.844 120.400 0.111 0.000 2.123 138 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 138 D C 2.381 178.621 176.300 -0.101 0.000 0.992 138 D CA 1.734 55.767 54.000 0.055 0.000 0.833 138 D CB -0.595 40.263 40.800 0.097 0.000 0.954 138 D HN 0.202 nan 8.370 nan 0.000 0.455 139 S N 0.163 115.751 115.700 -0.187 0.000 2.383 139 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 139 S C 1.794 176.159 174.600 -0.392 0.000 1.026 139 S CA 0.227 58.276 58.200 -0.252 0.000 0.981 139 S CB -0.246 62.808 63.200 -0.243 0.000 0.818 139 S HN 0.160 nan 8.310 nan 0.000 0.472 140 L N 1.675 122.507 121.223 -0.652 0.000 2.093 140 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 140 L C 2.197 178.773 176.870 -0.489 0.000 1.085 140 L CA 1.416 55.828 54.840 -0.714 0.000 0.755 140 L CB -0.588 40.825 42.059 -1.076 0.000 0.904 140 L HN 0.120 nan 8.230 nan 0.000 0.435 141 V N -0.387 119.260 119.914 -0.446 0.000 2.283 141 V HA -0.247 3.873 4.120 -0.001 0.000 0.243 141 V C 2.599 178.609 176.094 -0.140 0.000 1.039 141 V CA 1.893 64.047 62.300 -0.243 0.000 1.016 141 V CB -0.341 31.409 31.823 -0.121 0.000 0.650 141 V HN 0.492 nan 8.190 nan 0.000 0.449 142 K N -0.598 119.728 120.400 -0.125 0.000 2.281 142 K HA -0.192 4.128 4.320 -0.001 0.000 0.203 142 K C 1.811 178.353 176.600 -0.097 0.000 1.046 142 K CA 1.470 57.709 56.287 -0.079 0.000 0.938 142 K CB 0.032 32.495 32.500 -0.062 0.000 0.737 142 K HN 0.546 nan 8.250 nan 0.000 0.458 143 Q N -0.483 119.227 119.800 -0.149 0.000 2.217 143 Q HA 0.059 4.399 4.340 -0.001 0.000 0.217 143 Q C -0.299 175.592 176.000 -0.181 0.000 0.844 143 Q CA 0.153 55.866 55.803 -0.150 0.000 0.957 143 Q CB 1.580 30.221 28.738 -0.162 0.000 1.127 143 Q HN 0.275 nan 8.270 nan 0.000 0.503 144 T N -3.937 110.503 114.554 -0.189 0.000 2.696 144 T HA 0.278 4.628 4.350 -0.001 0.000 0.291 144 T C 0.242 174.852 174.700 -0.150 0.000 1.095 144 T CA -0.753 61.205 62.100 -0.236 0.000 1.026 144 T CB 0.827 69.578 68.868 -0.196 0.000 1.390 144 T HN -0.039 nan 8.240 nan 0.000 0.513 145 H N -0.694 118.355 119.070 -0.034 0.000 2.551 145 H HA 0.308 4.864 4.556 -0.001 0.000 0.266 145 H C 0.705 176.032 175.328 -0.001 0.000 0.964 145 H CA -0.251 55.791 56.048 -0.010 0.000 1.180 145 H CB -0.286 29.480 29.762 0.005 0.000 1.408 145 H HN 0.289 nan 8.280 nan 0.000 0.563 146 V N 4.698 124.653 119.914 0.069 0.000 2.583 146 V HA -0.076 4.044 4.120 -0.001 0.000 0.302 146 V C -1.792 174.337 176.094 0.059 0.000 1.033 146 V CA -0.628 61.697 62.300 0.040 0.000 1.194 146 V CB 0.032 31.815 31.823 -0.067 0.000 0.879 146 V HN 0.153 nan 8.190 nan 0.000 0.482 147 P HA 0.065 nan 4.420 nan 0.000 0.268 147 P C -0.009 177.407 177.300 0.194 0.000 1.205 147 P CA -0.295 62.888 63.100 0.138 0.000 0.771 147 P CB 0.295 32.086 31.700 0.151 0.000 0.858 148 N N 2.936 121.760 118.700 0.206 0.000 3.027 148 N HA 0.162 4.902 4.740 -0.001 0.000 0.309 148 N C -0.648 175.064 175.510 0.337 0.000 1.222 148 N CA 0.164 53.411 53.050 0.328 0.000 1.187 148 N CB -1.240 37.397 38.487 0.251 0.000 1.458 148 N HN 0.314 nan 8.380 nan 0.000 0.535 149 L N -1.780 119.680 121.223 0.395 0.000 2.869 149 L HA 0.759 5.099 4.340 -0.001 0.000 0.265 149 L C -1.451 175.587 176.870 0.280 0.000 1.011 149 L CA -1.313 53.653 54.840 0.210 0.000 0.913 149 L CB 1.179 43.282 42.059 0.073 0.000 1.490 149 L HN -0.023 nan 8.230 nan 0.000 0.410 150 F N -0.872 119.025 119.950 -0.089 0.000 2.668 150 F HA 0.950 5.477 4.527 -0.000 0.000 0.309 150 F C -0.801 174.946 175.800 -0.089 0.000 1.117 150 F CA -0.344 57.588 58.000 -0.113 0.000 0.951 150 F CB 1.408 40.272 39.000 -0.227 0.000 1.323 150 F HN 0.763 nan 8.300 nan 0.000 0.451 151 S N 1.362 117.048 115.700 -0.023 0.000 2.632 151 S HA 0.911 5.381 4.470 -0.001 0.000 0.289 151 S C -1.513 173.080 174.600 -0.012 0.000 1.115 151 S CA -0.937 57.132 58.200 -0.218 0.000 0.889 151 S CB 2.177 65.109 63.200 -0.447 0.000 1.116 151 S HN 0.863 nan 8.310 nan 0.000 0.486 152 L N 1.040 122.196 121.223 -0.111 0.000 2.470 152 L HA 0.523 4.863 4.340 -0.001 0.000 0.268 152 L C -0.852 176.041 176.870 0.037 0.000 0.964 152 L CA -0.309 54.543 54.840 0.021 0.000 0.839 152 L CB 2.233 44.341 42.059 0.080 0.000 1.276 152 L HN 0.781 nan 8.230 nan 0.000 0.403 153 Q N 4.998 124.879 119.800 0.135 0.000 2.456 153 Q HA 0.465 4.805 4.340 -0.001 0.000 0.252 153 Q C -1.594 174.395 176.000 -0.019 0.000 1.042 153 Q CA -0.575 55.320 55.803 0.153 0.000 0.766 153 Q CB 1.159 30.040 28.738 0.238 0.000 1.196 153 Q HN 0.618 nan 8.270 nan 0.000 0.504 154 L N 3.562 124.702 121.223 -0.138 0.000 2.260 154 L HA 0.288 4.628 4.340 -0.001 0.000 0.289 154 L C 0.575 177.406 176.870 -0.065 0.000 1.057 154 L CA -0.658 53.966 54.840 -0.360 0.000 0.811 154 L CB 0.766 42.408 42.059 -0.695 0.000 1.184 154 L HN 0.770 nan 8.230 nan 0.000 0.429 155 c N 1.080 119.728 118.600 0.080 0.000 2.587 155 c HA 0.255 4.825 4.570 -0.001 0.000 0.287 155 c C 1.441 175.622 174.090 0.152 0.000 1.374 155 c CA 0.383 56.777 56.329 0.109 0.000 1.770 155 c CB -0.402 42.158 42.510 0.083 0.000 2.137 155 c HN 1.123 nan 8.230 nan 0.000 0.550 156 G N 1.259 110.187 108.800 0.212 0.000 2.422 156 G HA2 0.357 4.317 3.960 -0.001 0.000 0.290 156 G HA3 0.357 4.317 3.960 -0.001 0.000 0.290 156 G C 0.213 175.144 174.900 0.053 0.000 1.059 156 G CA 0.313 45.486 45.100 0.122 0.000 1.242 156 G HN 2.118 nan 8.290 nan 0.000 0.520 169 S N 0.097 115.781 115.700 -0.028 0.000 2.437 169 S HA 0.610 5.079 4.470 -0.001 0.000 0.305 169 S C -0.268 174.300 174.600 -0.053 0.000 1.109 169 S CA 0.104 58.281 58.200 -0.038 0.000 1.099 169 S CB 0.525 63.712 63.200 -0.021 0.000 1.004 169 S HN 1.910 nan 8.310 nan 0.000 0.475 170 V N 2.602 122.453 119.914 -0.106 0.000 3.093 170 V HA 1.095 5.215 4.120 -0.001 0.000 0.320 170 V C 0.411 176.460 176.094 -0.075 0.000 1.093 170 V CA -0.238 61.996 62.300 -0.109 0.000 1.016 170 V CB 1.168 32.817 31.823 -0.291 0.000 1.096 170 V HN 0.999 nan 8.190 nan 0.000 0.452 171 G N -1.054 107.792 108.800 0.077 0.000 2.660 171 G HA2 0.873 4.833 3.960 -0.001 0.000 0.290 171 G HA3 0.873 4.833 3.960 -0.001 0.000 0.290 171 G C -0.552 174.469 174.900 0.202 0.000 1.432 171 G CA -0.074 45.086 45.100 0.099 0.000 0.807 171 G HN 1.744 nan 8.290 nan 0.000 0.485 172 G N -1.264 107.605 108.800 0.115 0.000 2.348 172 G HA2 0.628 4.588 3.960 -0.001 0.000 0.296 172 G HA3 0.628 4.588 3.960 -0.001 0.000 0.296 172 G C -1.377 173.547 174.900 0.041 0.000 1.258 172 G CA 0.187 45.324 45.100 0.062 0.000 0.868 172 G HN 1.375 nan 8.290 nan 0.000 0.488 173 S N -0.092 115.629 115.700 0.035 0.000 2.677 173 S HA 0.540 5.010 4.470 -0.001 0.000 0.283 173 S C -0.568 174.070 174.600 0.064 0.000 1.159 173 S CA -0.443 57.791 58.200 0.057 0.000 1.001 173 S CB 1.543 64.789 63.200 0.077 0.000 1.032 173 S HN 0.770 nan 8.310 nan 0.000 0.487 174 M N 5.068 124.697 119.600 0.048 0.000 2.103 174 M HA 0.430 4.909 4.480 -0.001 0.000 0.350 174 M C -1.389 174.940 176.300 0.047 0.000 1.100 174 M CA -0.674 54.656 55.300 0.050 0.000 1.042 174 M CB -0.018 32.583 32.600 0.001 0.000 1.368 174 M HN 0.457 nan 8.290 nan 0.000 0.404 175 I N 6.442 127.041 120.570 0.048 0.000 2.329 175 I HA 0.159 4.328 4.170 -0.001 0.000 0.295 175 I C 0.065 176.139 176.117 -0.073 0.000 1.109 175 I CA -0.235 61.022 61.300 -0.072 0.000 1.297 175 I CB -0.298 37.629 38.000 -0.123 0.000 1.433 175 I HN 0.586 nan 8.210 nan 0.000 0.509 176 I N 5.820 126.362 120.570 -0.045 0.000 2.337 176 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 176 I C 1.263 177.347 176.117 -0.054 0.000 1.046 176 I CA 0.322 61.670 61.300 0.080 0.000 1.324 176 I CB 0.460 38.536 38.000 0.126 0.000 1.409 176 I HN 0.849 nan 8.210 nan 0.000 0.494 177 G N 4.532 113.348 108.800 0.026 0.000 2.428 177 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.199 177 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.199 177 G C 0.311 175.202 174.900 -0.015 0.000 1.005 177 G CA -0.101 45.012 45.100 0.020 0.000 0.671 177 G HN 1.075 nan 8.290 nan 0.000 0.485 178 G N -0.787 107.851 108.800 -0.269 0.000 2.510 178 G HA2 0.601 4.561 3.960 -0.001 0.000 0.277 178 G HA3 0.601 4.561 3.960 -0.001 0.000 0.277 178 G C -1.556 173.283 174.900 -0.100 0.000 1.223 178 G CA -0.165 44.893 45.100 -0.071 0.000 0.887 178 G HN 0.766 nan 8.290 nan 0.000 0.485 179 I N 0.693 121.348 120.570 0.142 0.000 2.603 179 I HA 0.472 4.642 4.170 -0.001 0.000 0.300 179 I C -1.455 174.769 176.117 0.178 0.000 1.017 179 I CA -0.718 60.684 61.300 0.171 0.000 1.098 179 I CB 2.337 40.428 38.000 0.151 0.000 1.279 179 I HN 0.367 nan 8.210 nan 0.000 0.437 180 D N 3.550 124.043 120.400 0.155 0.000 2.469 180 D HA 0.233 4.873 4.640 -0.001 0.000 0.251 180 D C 0.569 176.778 176.300 -0.152 0.000 1.173 180 D CA -0.345 53.677 54.000 0.036 0.000 0.882 180 D CB 0.792 41.692 40.800 0.166 0.000 1.129 180 D HN 0.451 nan 8.370 nan 0.000 0.549 181 H N 1.714 120.798 119.070 0.025 0.000 2.559 181 H HA -0.033 4.522 4.556 -0.001 0.000 0.273 181 H C 1.678 176.766 175.328 -0.401 0.000 1.000 181 H CA 0.913 56.797 56.048 -0.273 0.000 1.195 181 H CB 0.116 29.743 29.762 -0.225 0.000 1.368 181 H HN 0.398 nan 8.280 nan 0.000 0.592 182 S N 0.483 116.095 115.700 -0.147 0.000 2.481 182 S HA -0.014 4.455 4.470 -0.001 0.000 0.231 182 S C 1.952 176.442 174.600 -0.184 0.000 0.996 182 S CA 0.192 58.306 58.200 -0.142 0.000 0.942 182 S CB -0.452 62.705 63.200 -0.071 0.000 0.768 182 S HN 0.278 nan 8.310 nan 0.000 0.520 183 L N 0.375 121.425 121.223 -0.288 0.000 2.554 183 L HA 0.260 4.600 4.340 -0.001 0.000 0.226 183 L C 0.447 177.168 176.870 -0.248 0.000 1.137 183 L CA 0.026 54.654 54.840 -0.355 0.000 0.863 183 L CB -0.380 41.269 42.059 -0.683 0.000 0.985 183 L HN 0.600 nan 8.230 nan 0.000 0.451 184 Y N -2.657 117.475 120.300 -0.281 0.000 2.597 184 Y HA 0.640 5.190 4.550 -0.000 0.000 0.340 184 Y C -0.235 175.669 175.900 0.007 0.000 1.097 184 Y CA -1.420 56.634 58.100 -0.077 0.000 1.037 184 Y CB 0.878 39.349 38.460 0.017 0.000 1.305 184 Y HN -0.104 nan 8.280 nan 0.000 0.463 185 T N -0.748 113.917 114.554 0.186 0.000 2.938 185 T HA 0.785 5.134 4.350 -0.001 0.000 0.285 185 T C 0.665 175.515 174.700 0.250 0.000 1.028 185 T CA -0.201 61.961 62.100 0.104 0.000 1.005 185 T CB 1.012 69.926 68.868 0.077 0.000 1.157 185 T HN 2.157 nan 8.240 nan 0.000 0.550 186 G N 0.916 109.812 108.800 0.160 0.000 2.574 186 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.282 186 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.282 186 G C 0.068 175.133 174.900 0.274 0.000 1.257 186 G CA 0.165 45.376 45.100 0.185 0.000 0.956 186 G HN 1.628 nan 8.290 nan 0.000 0.560 187 S N -1.490 114.359 115.700 0.249 0.000 2.566 187 S HA 0.716 5.186 4.470 -0.001 0.000 0.298 187 S C -0.041 174.580 174.600 0.036 0.000 1.083 187 S CA -0.595 57.705 58.200 0.167 0.000 0.978 187 S CB 1.269 64.495 63.200 0.043 0.000 1.073 187 S HN 0.840 nan 8.310 nan 0.000 0.491 188 L N 3.053 124.155 121.223 -0.201 0.000 2.349 188 L HA 0.411 4.751 4.340 -0.001 0.000 0.275 188 L C -1.027 175.474 176.870 -0.614 0.000 1.115 188 L CA -0.284 54.290 54.840 -0.444 0.000 0.820 188 L CB 0.607 42.300 42.059 -0.610 0.000 1.135 188 L HN 0.690 nan 8.230 nan 0.000 0.445 189 W N 2.388 123.246 121.300 -0.737 0.000 2.736 189 W HA 0.441 5.101 4.660 -0.001 0.000 0.335 189 W C -0.901 174.996 176.519 -1.038 0.000 1.059 189 W CA -0.263 56.496 57.345 -0.976 0.000 1.226 189 W CB 1.244 29.753 29.460 -1.586 0.000 1.416 189 W HN 0.174 nan 8.180 nan 0.000 0.505 190 Y N 1.606 121.736 120.300 -0.284 0.000 2.335 190 Y HA 0.450 4.999 4.550 -0.001 0.000 0.338 190 Y C 0.543 176.648 175.900 0.342 0.000 0.977 190 Y CA -0.760 57.350 58.100 0.016 0.000 1.114 190 Y CB 1.988 40.422 38.460 -0.043 0.000 1.182 190 Y HN 0.119 nan 8.280 nan 0.000 0.463 191 T N 6.272 121.175 114.554 0.582 0.000 2.867 191 T HA 0.442 4.791 4.350 -0.001 0.000 0.282 191 T C -2.700 172.188 174.700 0.313 0.000 1.000 191 T CA -2.351 60.029 62.100 0.467 0.000 1.042 191 T CB 0.812 69.894 68.868 0.357 0.000 0.973 191 T HN 0.301 nan 8.240 nan 0.000 0.465 192 P HA 0.332 nan 4.420 nan 0.000 0.278 192 P C -0.512 176.908 177.300 0.199 0.000 1.238 192 P CA -0.431 62.783 63.100 0.191 0.000 0.794 192 P CB 0.593 32.382 31.700 0.149 0.000 0.955 193 I N 3.216 123.911 120.570 0.207 0.000 2.421 193 I HA 0.124 4.294 4.170 -0.001 0.000 0.291 193 I C 2.195 178.429 176.117 0.196 0.000 1.089 193 I CA -0.026 61.426 61.300 0.254 0.000 1.354 193 I CB 0.331 38.523 38.000 0.321 0.000 1.413 193 I HN 0.425 nan 8.210 nan 0.000 0.513 194 R N 5.560 126.186 120.500 0.210 0.000 2.066 194 R HA 0.058 4.398 4.340 -0.001 0.000 0.232 194 R C 0.861 177.239 176.300 0.130 0.000 1.131 194 R CA 1.241 57.440 56.100 0.165 0.000 0.955 194 R CB 0.315 30.727 30.300 0.186 0.000 0.851 194 R HN 0.557 nan 8.270 nan 0.000 0.432 195 R N 0.275 120.890 120.500 0.193 0.000 2.651 195 R HA 0.128 4.468 4.340 -0.001 0.000 0.278 195 R C -1.329 175.073 176.300 0.170 0.000 1.010 195 R CA -0.480 55.675 56.100 0.092 0.000 0.896 195 R CB 1.819 32.070 30.300 -0.082 0.000 1.211 195 R HN 0.151 nan 8.270 nan 0.000 0.456 196 E N 4.481 124.604 120.200 -0.129 0.000 1.842 196 E HA 0.017 4.367 4.350 -0.001 0.000 0.278 196 E C -0.013 176.513 176.600 -0.124 0.000 1.171 196 E CA 0.020 56.038 56.400 -0.637 0.000 1.127 196 E CB 0.183 29.208 29.700 -1.125 0.000 1.100 196 E HN 0.453 nan 8.360 nan 0.000 0.456 197 W N 1.465 122.771 121.300 0.010 0.000 4.526 197 W HA 0.169 4.829 4.660 -0.001 0.000 0.175 197 W C -0.079 176.461 176.519 0.034 0.000 3.132 197 W CA -0.233 57.153 57.345 0.067 0.000 1.746 197 W CB -0.674 28.812 29.460 0.043 0.000 1.875 197 W HN 0.008 nan 8.180 nan 0.000 0.544 198 Y N 0.462 120.532 120.300 -0.384 0.000 2.282 198 Y HA 0.254 4.803 4.550 -0.000 0.000 0.335 198 Y C -0.061 175.781 175.900 -0.097 0.000 1.335 198 Y CA -0.444 57.444 58.100 -0.353 0.000 1.529 198 Y CB -0.000 38.133 38.460 -0.544 0.000 1.429 198 Y HN -0.179 nan 8.280 nan 0.000 0.563 199 Y N 0.862 121.353 120.300 0.318 0.000 2.623 199 Y HA 0.097 4.647 4.550 -0.001 0.000 0.341 199 Y C 0.416 176.489 175.900 0.287 0.000 1.292 199 Y CA -0.495 57.818 58.100 0.354 0.000 1.840 199 Y CB -0.587 38.096 38.460 0.372 0.000 1.865 199 Y HN 0.394 nan 8.280 nan 0.000 0.440 200 E N 2.330 122.772 120.200 0.404 0.000 2.259 200 E HA 0.489 4.839 4.350 -0.001 0.000 0.281 200 E C -0.616 176.165 176.600 0.302 0.000 1.027 200 E CA -0.436 56.167 56.400 0.338 0.000 0.838 200 E CB 0.873 30.868 29.700 0.492 0.000 1.066 200 E HN 0.393 nan 8.360 nan 0.000 0.401 201 V N 1.464 121.515 119.914 0.229 0.000 3.084 201 V HA 0.657 4.777 4.120 -0.001 0.000 0.311 201 V C -0.727 175.449 176.094 0.137 0.000 1.311 201 V CA -0.960 61.450 62.300 0.184 0.000 1.062 201 V CB 1.685 33.607 31.823 0.165 0.000 1.113 201 V HN 0.622 nan 8.190 nan 0.000 0.468 202 I N 1.182 121.806 120.570 0.090 0.000 2.500 202 I HA 0.462 4.632 4.170 -0.001 0.000 0.286 202 I C -1.126 174.994 176.117 0.004 0.000 1.063 202 I CA -0.352 60.992 61.300 0.072 0.000 1.062 202 I CB 1.908 39.962 38.000 0.089 0.000 1.223 202 I HN 0.504 nan 8.210 nan 0.000 0.435 203 I N 6.587 127.155 120.570 -0.004 0.000 2.379 203 I HA 0.034 4.204 4.170 -0.001 0.000 0.290 203 I C 1.330 177.425 176.117 -0.036 0.000 1.063 203 I CA -0.062 61.180 61.300 -0.097 0.000 1.351 203 I CB 1.248 39.154 38.000 -0.157 0.000 1.410 203 I HN 0.521 nan 8.210 nan 0.000 0.505 204 V N 3.471 123.342 119.914 -0.072 0.000 3.650 204 V HA 0.343 4.462 4.120 -0.001 0.000 0.271 204 V C 0.634 176.679 176.094 -0.081 0.000 1.281 204 V CA 0.201 62.492 62.300 -0.015 0.000 1.120 204 V CB -0.509 31.302 31.823 -0.019 0.000 0.856 204 V HN 0.877 nan 8.190 nan 0.000 0.443 205 R N -0.336 120.009 120.500 -0.259 0.000 2.725 205 R HA 0.568 4.908 4.340 -0.001 0.000 0.254 205 R C -2.582 173.416 176.300 -0.503 0.000 1.076 205 R CA -0.391 55.462 56.100 -0.413 0.000 0.940 205 R CB 2.243 32.150 30.300 -0.654 0.000 1.260 205 R HN 0.046 nan 8.270 nan 0.000 0.466 206 V N 3.101 122.687 119.914 -0.547 0.000 2.525 206 V HA 0.452 4.572 4.120 -0.001 0.000 0.299 206 V C -0.546 175.448 176.094 -0.168 0.000 1.034 206 V CA -0.758 61.297 62.300 -0.409 0.000 0.863 206 V CB 1.767 33.201 31.823 -0.649 0.000 0.999 206 V HN 0.754 nan 8.190 nan 0.000 0.423 207 E N 3.749 123.907 120.200 -0.069 0.000 2.221 207 E HA 0.673 5.023 4.350 -0.001 0.000 0.268 207 E C -1.510 175.081 176.600 -0.015 0.000 0.933 207 E CA -0.988 55.397 56.400 -0.025 0.000 0.809 207 E CB 2.894 32.609 29.700 0.026 0.000 1.190 207 E HN 0.429 nan 8.360 nan 0.000 0.406 208 I N 2.313 122.883 120.570 0.001 0.000 2.382 208 I HA 0.166 4.336 4.170 -0.001 0.000 0.286 208 I C 0.470 176.610 176.117 0.038 0.000 1.002 208 I CA 0.132 61.444 61.300 0.019 0.000 1.135 208 I CB 0.521 38.531 38.000 0.018 0.000 1.288 208 I HN 0.698 nan 8.210 nan 0.000 0.448 209 N N 3.939 122.673 118.700 0.058 0.000 2.927 209 N HA -0.260 4.480 4.740 -0.001 0.000 0.215 209 N C 1.108 176.645 175.510 0.046 0.000 0.868 209 N CA 1.439 54.527 53.050 0.063 0.000 1.075 209 N CB -0.650 37.878 38.487 0.068 0.000 0.989 209 N HN 0.979 nan 8.380 nan 0.000 0.609 210 G N -1.291 107.529 108.800 0.033 0.000 3.505 210 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.210 210 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.210 210 G C -0.751 174.155 174.900 0.010 0.000 1.047 210 G CA -0.135 44.982 45.100 0.028 0.000 0.884 210 G HN 0.260 nan 8.290 nan 0.000 0.434 211 Q N 2.361 122.165 119.800 0.007 0.000 2.279 211 Q HA 0.451 4.791 4.340 -0.001 0.000 0.256 211 Q C -0.737 175.254 176.000 -0.014 0.000 0.937 211 Q CA -0.407 55.392 55.803 -0.005 0.000 0.933 211 Q CB 1.619 30.357 28.738 0.000 0.000 1.189 211 Q HN 0.625 nan 8.270 nan 0.000 0.417 212 D N 1.907 122.288 120.400 -0.032 0.000 2.423 212 D HA 0.049 4.689 4.640 -0.001 0.000 0.255 212 D C 0.421 176.720 176.300 -0.002 0.000 1.174 212 D CA -0.669 53.310 54.000 -0.035 0.000 1.008 212 D CB 0.992 41.741 40.800 -0.085 0.000 1.101 212 D HN 0.242 nan 8.370 nan 0.000 0.516 213 L N -0.526 120.720 121.223 0.039 0.000 2.675 213 L HA 0.041 4.381 4.340 -0.001 0.000 0.239 213 L C 1.143 178.037 176.870 0.041 0.000 1.151 213 L CA 0.210 55.085 54.840 0.057 0.000 0.905 213 L CB -1.652 40.486 42.059 0.131 0.000 1.057 213 L HN 0.455 nan 8.230 nan 0.000 0.435 214 K N -0.847 119.568 120.400 0.025 0.000 2.945 214 K HA -0.252 4.067 4.320 -0.001 0.000 0.248 214 K C 0.410 176.999 176.600 -0.018 0.000 0.911 214 K CA 0.727 57.014 56.287 -0.001 0.000 0.672 214 K CB -1.316 31.174 32.500 -0.018 0.000 1.291 214 K HN 0.405 nan 8.250 nan 0.000 0.483 215 M N 0.738 120.329 119.600 -0.015 0.000 2.288 215 M HA 0.067 4.546 4.480 -0.001 0.000 0.334 215 M C 0.604 176.777 176.300 -0.213 0.000 1.150 215 M CA -0.454 54.755 55.300 -0.151 0.000 1.118 215 M CB 0.704 33.127 32.600 -0.294 0.000 1.501 215 M HN 0.005 nan 8.290 nan 0.000 0.462 216 D N 0.906 121.180 120.400 -0.210 0.000 2.525 216 D HA -0.070 4.570 4.640 -0.001 0.000 0.235 216 D C 0.842 176.976 176.300 -0.277 0.000 1.137 216 D CA 0.108 53.999 54.000 -0.181 0.000 0.868 216 D CB 0.998 41.712 40.800 -0.143 0.000 1.180 216 D HN 0.694 nan 8.370 nan 0.000 0.465 217 c N 4.234 122.752 118.600 -0.136 0.000 2.403 217 c HA -0.147 4.423 4.570 -0.001 0.000 0.277 217 c C 2.393 176.448 174.090 -0.059 0.000 1.248 217 c CA 0.889 57.193 56.329 -0.042 0.000 1.762 217 c CB -0.689 41.839 42.510 0.030 0.000 2.014 217 c HN 0.707 nan 8.230 nan 0.000 0.486 218 K N 0.111 120.465 120.400 -0.075 0.000 2.211 218 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 218 K C 1.934 178.531 176.600 -0.005 0.000 1.050 218 K CA 1.078 57.356 56.287 -0.015 0.000 0.945 218 K CB -0.066 32.407 32.500 -0.046 0.000 0.732 218 K HN 0.461 nan 8.250 nan 0.000 0.451 219 E N -0.310 119.808 120.200 -0.138 0.000 2.338 219 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 219 E C 1.394 177.975 176.600 -0.033 0.000 1.007 219 E CA 1.070 57.420 56.400 -0.083 0.000 0.849 219 E CB -0.109 29.482 29.700 -0.182 0.000 0.774 219 E HN 0.539 nan 8.360 nan 0.000 0.506 220 Y N 0.710 121.057 120.300 0.079 0.000 2.457 220 Y HA 0.014 4.563 4.550 -0.001 0.000 0.292 220 Y C 1.077 177.021 175.900 0.074 0.000 1.125 220 Y CA 0.386 58.521 58.100 0.057 0.000 1.254 220 Y CB 0.303 38.773 38.460 0.018 0.000 1.012 220 Y HN 0.023 nan 8.280 nan 0.000 0.555 221 N N -1.113 117.731 118.700 0.240 0.000 2.517 221 N HA -0.009 4.730 4.740 -0.001 0.000 0.285 221 N C -1.296 174.360 175.510 0.244 0.000 1.528 221 N CA -0.112 53.061 53.050 0.205 0.000 0.892 221 N CB 0.309 38.912 38.487 0.193 0.000 1.356 221 N HN 0.125 nan 8.380 nan 0.000 0.495 222 Y N 3.284 123.623 120.300 0.064 0.000 2.434 222 Y HA 0.187 4.737 4.550 -0.000 0.000 0.341 222 Y C 0.586 176.448 175.900 -0.063 0.000 0.965 222 Y CA -1.636 56.468 58.100 0.007 0.000 1.205 222 Y CB 0.408 38.894 38.460 0.042 0.000 1.121 222 Y HN 0.058 nan 8.280 nan 0.000 0.507 223 D N 3.825 124.109 120.400 -0.193 0.000 2.368 223 D HA 0.140 4.779 4.640 -0.001 0.000 0.218 223 D C -0.317 176.007 176.300 0.041 0.000 1.112 223 D CA -0.026 53.908 54.000 -0.110 0.000 0.834 223 D CB 0.456 41.033 40.800 -0.371 0.000 0.953 223 D HN 0.400 nan 8.370 nan 0.000 0.505 224 K N -0.508 119.927 120.400 0.058 0.000 2.589 224 K HA 0.304 4.624 4.320 -0.001 0.000 0.265 224 K C -1.830 174.798 176.600 0.046 0.000 0.935 224 K CA -0.443 55.890 56.287 0.076 0.000 0.850 224 K CB 2.023 34.497 32.500 -0.044 0.000 1.372 224 K HN -0.170 nan 8.250 nan 0.000 0.420 225 S N 3.331 119.079 115.700 0.080 0.000 2.519 225 S HA 0.644 5.113 4.470 -0.001 0.000 0.309 225 S C -0.673 173.963 174.600 0.060 0.000 1.100 225 S CA -0.816 57.416 58.200 0.054 0.000 1.059 225 S CB 0.679 63.924 63.200 0.074 0.000 1.008 225 S HN 0.528 nan 8.310 nan 0.000 0.478 226 I N -0.621 119.965 120.570 0.025 0.000 3.145 226 I HA 0.831 5.001 4.170 -0.001 0.000 0.313 226 I C -1.409 174.787 176.117 0.131 0.000 1.122 226 I CA -1.310 60.038 61.300 0.080 0.000 0.987 226 I CB 1.925 39.909 38.000 -0.028 0.000 1.236 226 I HN 0.275 nan 8.210 nan 0.000 0.453 227 V N 2.119 122.176 119.914 0.237 0.000 2.357 227 V HA 0.465 4.584 4.120 -0.001 0.000 0.284 227 V C -1.136 175.122 176.094 0.274 0.000 1.018 227 V CA -0.070 62.384 62.300 0.257 0.000 0.841 227 V CB 0.976 32.974 31.823 0.292 0.000 0.991 227 V HN 0.709 nan 8.190 nan 0.000 0.437 228 D N 2.570 123.082 120.400 0.186 0.000 2.473 228 D HA 0.262 4.902 4.640 -0.001 0.000 0.253 228 D C 1.082 177.444 176.300 0.103 0.000 1.233 228 D CA -0.077 54.007 54.000 0.140 0.000 0.908 228 D CB 2.105 42.959 40.800 0.090 0.000 1.170 228 D HN 0.517 nan 8.370 nan 0.000 0.558 229 S N 1.267 117.016 115.700 0.082 0.000 2.474 229 S HA -0.030 4.439 4.470 -0.001 0.000 0.235 229 S C 1.768 176.394 174.600 0.044 0.000 0.997 229 S CA 0.801 59.026 58.200 0.043 0.000 0.949 229 S CB 0.115 63.306 63.200 -0.015 0.000 0.766 229 S HN 0.409 nan 8.310 nan 0.000 0.517 230 G N 0.338 109.154 108.800 0.026 0.000 2.744 230 G HA2 0.228 4.188 3.960 -0.001 0.000 0.211 230 G HA3 0.228 4.188 3.960 -0.001 0.000 0.211 230 G C 0.376 175.276 174.900 -0.001 0.000 1.146 230 G CA 0.101 45.197 45.100 -0.006 0.000 0.787 230 G HN 0.485 nan 8.290 nan 0.000 0.534 231 T N 0.132 114.697 114.554 0.018 0.000 2.907 231 T HA 0.405 4.755 4.350 -0.001 0.000 0.284 231 T C 1.256 175.972 174.700 0.027 0.000 1.004 231 T CA -0.200 61.904 62.100 0.006 0.000 1.063 231 T CB 1.922 70.788 68.868 -0.005 0.000 0.992 231 T HN -0.057 nan 8.240 nan 0.000 0.483 232 T N 2.297 116.859 114.554 0.014 0.000 2.901 232 T HA 0.085 4.435 4.350 -0.001 0.000 0.252 232 T C 0.889 175.595 174.700 0.010 0.000 1.035 232 T CA 0.625 62.741 62.100 0.027 0.000 1.142 232 T CB -0.097 68.779 68.868 0.014 0.000 0.869 232 T HN 0.476 nan 8.240 nan 0.000 0.442 233 N N 1.168 119.853 118.700 -0.025 0.000 2.483 233 N HA 0.319 5.059 4.740 -0.001 0.000 0.269 233 N C -0.808 174.672 175.510 -0.049 0.000 1.209 233 N CA -0.423 52.591 53.050 -0.059 0.000 0.969 233 N CB 0.914 39.337 38.487 -0.107 0.000 1.173 233 N HN 0.189 nan 8.380 nan 0.000 0.475 234 L N 2.306 123.489 121.223 -0.066 0.000 2.433 234 L HA 0.185 4.524 4.340 -0.001 0.000 0.275 234 L C -0.451 176.356 176.870 -0.106 0.000 1.128 234 L CA -0.037 54.765 54.840 -0.062 0.000 0.875 234 L CB -0.024 41.999 42.059 -0.060 0.000 1.171 234 L HN 0.446 nan 8.230 nan 0.000 0.463 235 R N 6.392 126.842 120.500 -0.083 0.000 2.360 235 R HA 0.519 4.858 4.340 -0.001 0.000 0.318 235 R C -1.092 175.170 176.300 -0.063 0.000 0.950 235 R CA -0.646 55.388 56.100 -0.109 0.000 0.837 235 R CB 1.500 31.737 30.300 -0.106 0.000 1.165 235 R HN 0.621 nan 8.270 nan 0.000 0.458 236 L N 4.037 125.236 121.223 -0.039 0.000 2.344 236 L HA 0.576 4.916 4.340 -0.001 0.000 0.272 236 L C -2.128 174.776 176.870 0.057 0.000 1.035 236 L CA -2.550 52.325 54.840 0.057 0.000 0.807 236 L CB 1.166 43.324 42.059 0.165 0.000 1.237 236 L HN 0.248 nan 8.230 nan 0.000 0.442 237 P HA 0.090 nan 4.420 nan 0.000 0.274 237 P C -0.278 177.091 177.300 0.115 0.000 1.260 237 P CA -0.477 62.645 63.100 0.036 0.000 0.793 237 P CB 0.509 32.219 31.700 0.016 0.000 1.048 238 K N 0.599 121.050 120.400 0.084 0.000 2.002 238 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 238 K C 1.722 178.412 176.600 0.150 0.000 1.048 238 K CA 1.334 57.712 56.287 0.150 0.000 0.930 238 K CB -0.553 32.008 32.500 0.101 0.000 0.714 238 K HN 0.184 nan 8.250 nan 0.000 0.438 239 K N 0.887 121.354 120.400 0.111 0.000 2.059 239 K HA -0.163 4.156 4.320 -0.001 0.000 0.212 239 K C 2.192 178.830 176.600 0.063 0.000 1.050 239 K CA 1.991 58.327 56.287 0.082 0.000 0.927 239 K CB -0.315 32.242 32.500 0.096 0.000 0.714 239 K HN 0.045 nan 8.250 nan 0.000 0.447 240 V N 0.569 120.543 119.914 0.099 0.000 2.488 240 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 240 V C 1.920 178.103 176.094 0.150 0.000 1.046 240 V CA 1.209 63.579 62.300 0.117 0.000 1.053 240 V CB -0.514 31.417 31.823 0.180 0.000 0.679 240 V HN 0.208 nan 8.190 nan 0.000 0.458 241 F N 1.659 121.640 119.950 0.052 0.000 2.126 241 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 241 F C 2.404 178.232 175.800 0.047 0.000 1.096 241 F CA 2.179 60.210 58.000 0.052 0.000 1.255 241 F CB -0.430 38.601 39.000 0.052 0.000 0.997 241 F HN 0.254 nan 8.300 nan 0.000 0.479 242 E N 0.241 120.337 120.200 -0.172 0.000 2.049 242 E HA -0.289 4.060 4.350 -0.001 0.000 0.198 242 E C 2.298 178.751 176.600 -0.245 0.000 1.007 242 E CA 1.478 57.719 56.400 -0.265 0.000 0.809 242 E CB -0.451 29.201 29.700 -0.079 0.000 0.749 242 E HN 0.470 nan 8.360 nan 0.000 0.450 243 A N 1.186 123.937 122.820 -0.115 0.000 1.858 243 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 243 A C 2.432 179.964 177.584 -0.087 0.000 1.190 243 A CA 2.189 54.180 52.037 -0.077 0.000 0.617 243 A CB -0.948 18.042 19.000 -0.017 0.000 0.827 243 A HN 0.442 nan 8.150 nan 0.000 0.443 244 A N -0.857 121.930 122.820 -0.054 0.000 1.902 244 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 244 A C 2.352 179.874 177.584 -0.104 0.000 1.181 244 A CA 1.881 53.900 52.037 -0.029 0.000 0.623 244 A CB -1.150 17.882 19.000 0.053 0.000 0.818 244 A HN 0.788 nan 8.150 nan 0.000 0.443 245 V N 0.148 119.911 119.914 -0.252 0.000 2.407 245 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 245 V C 2.459 178.316 176.094 -0.394 0.000 1.055 245 V CA 2.743 64.821 62.300 -0.370 0.000 1.049 245 V CB -0.505 30.841 31.823 -0.796 0.000 0.662 245 V HN 0.706 nan 8.190 nan 0.000 0.455 246 K N -0.566 119.645 120.400 -0.316 0.000 2.057 246 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 246 K C 2.385 178.881 176.600 -0.173 0.000 1.049 246 K CA 1.871 58.012 56.287 -0.244 0.000 0.931 246 K CB -0.353 32.043 32.500 -0.172 0.000 0.714 246 K HN 0.498 nan 8.250 nan 0.000 0.440 247 S N 0.329 115.956 115.700 -0.123 0.000 2.406 247 S HA -0.037 4.432 4.470 -0.001 0.000 0.228 247 S C 1.858 176.427 174.600 -0.051 0.000 1.020 247 S CA 0.777 58.936 58.200 -0.069 0.000 0.965 247 S CB -0.188 62.989 63.200 -0.038 0.000 0.798 247 S HN 0.333 nan 8.310 nan 0.000 0.488 248 I N 1.173 121.702 120.570 -0.069 0.000 2.252 248 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 248 I C 2.596 178.687 176.117 -0.044 0.000 1.102 248 I CA 1.269 62.573 61.300 0.005 0.000 1.385 248 I CB -0.276 37.750 38.000 0.043 0.000 1.064 248 I HN 0.278 nan 8.210 nan 0.000 0.414 249 K N 1.124 121.363 120.400 -0.268 0.000 2.002 249 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 249 K C 2.231 178.778 176.600 -0.088 0.000 1.048 249 K CA 1.645 57.752 56.287 -0.300 0.000 0.930 249 K CB -0.166 32.053 32.500 -0.468 0.000 0.714 249 K HN 0.295 nan 8.250 nan 0.000 0.438 250 A N 1.140 123.909 122.820 -0.086 0.000 1.858 250 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 250 A C 2.349 179.923 177.584 -0.017 0.000 1.190 250 A CA 2.115 54.126 52.037 -0.044 0.000 0.617 250 A CB -1.170 17.803 19.000 -0.044 0.000 0.827 250 A HN 0.497 nan 8.150 nan 0.000 0.443 251 A N 0.405 123.224 122.820 -0.001 0.000 1.894 251 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 251 A C 2.206 179.791 177.584 0.001 0.000 1.237 251 A CA 2.919 54.971 52.037 0.024 0.000 0.660 251 A CB -1.388 17.657 19.000 0.075 0.000 0.835 251 A HN 1.320 nan 8.150 nan 0.000 0.461 252 S N -0.888 114.812 115.700 0.000 0.000 2.859 252 S HA 0.272 4.742 4.470 -0.001 0.000 0.245 252 S C 0.638 175.212 174.600 -0.043 0.000 1.008 252 S CA 0.495 58.638 58.200 -0.096 0.000 1.089 252 S CB -0.056 63.143 63.200 -0.001 0.000 0.798 252 S HN 0.297 nan 8.310 nan 0.000 0.477 253 S N 1.553 117.232 115.700 -0.035 0.000 2.679 253 S HA 0.092 4.561 4.470 -0.001 0.000 0.233 253 S C 1.173 175.742 174.600 -0.052 0.000 0.951 253 S CA -0.156 58.022 58.200 -0.037 0.000 0.973 253 S CB -0.270 62.915 63.200 -0.025 0.000 0.778 253 S HN 0.708 nan 8.310 nan 0.000 0.477 254 T N 1.645 116.162 114.554 -0.062 0.000 3.072 254 T HA 0.113 4.463 4.350 -0.001 0.000 0.266 254 T C 0.549 175.204 174.700 -0.076 0.000 1.127 254 T CA 0.769 62.838 62.100 -0.052 0.000 1.107 254 T CB 0.206 69.051 68.868 -0.038 0.000 0.910 254 T HN 0.376 nan 8.240 nan 0.000 0.513 255 E N -0.075 120.043 120.200 -0.136 0.000 2.423 255 E HA 0.439 4.789 4.350 -0.001 0.000 0.280 255 E C -1.249 175.069 176.600 -0.470 0.000 1.030 255 E CA -0.721 55.500 56.400 -0.299 0.000 0.812 255 E CB 2.605 32.108 29.700 -0.329 0.000 1.313 255 E HN -0.002 nan 8.360 nan 0.000 0.456 256 K N 1.316 121.328 120.400 -0.646 0.000 2.259 256 K HA 0.661 4.980 4.320 -0.001 0.000 0.249 256 K C -1.545 174.502 176.600 -0.922 0.000 0.942 256 K CA -0.303 55.664 56.287 -0.532 0.000 0.816 256 K CB 0.943 33.315 32.500 -0.213 0.000 1.155 256 K HN 0.303 nan 8.250 nan 0.000 0.428 257 F N 1.474 121.446 119.950 0.037 0.000 2.629 257 F HA 0.443 4.970 4.527 -0.001 0.000 0.316 257 F C -1.996 173.729 175.800 -0.126 0.000 1.081 257 F CA -2.254 55.629 58.000 -0.195 0.000 0.954 257 F CB 1.276 39.933 39.000 -0.571 0.000 1.337 257 F HN 0.438 nan 8.300 nan 0.000 0.474 258 P HA 0.117 nan 4.420 nan 0.000 0.270 258 P C -0.221 177.144 177.300 0.108 0.000 1.223 258 P CA 0.068 63.197 63.100 0.048 0.000 0.785 258 P CB 0.774 32.489 31.700 0.025 0.000 0.923 259 D N 1.064 121.583 120.400 0.198 0.000 2.084 259 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 259 D C 2.222 178.697 176.300 0.293 0.000 0.990 259 D CA 2.069 56.262 54.000 0.321 0.000 0.826 259 D CB -0.818 40.119 40.800 0.229 0.000 0.971 259 D HN 0.548 nan 8.370 nan 0.000 0.453 260 G N 0.096 109.006 108.800 0.182 0.000 2.476 260 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 260 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 260 G C 1.510 176.487 174.900 0.129 0.000 1.164 260 G CA 0.913 46.105 45.100 0.153 0.000 0.768 260 G HN 0.324 nan 8.290 nan 0.000 0.560 261 F N 0.859 120.752 119.950 -0.095 0.000 2.053 261 F HA -0.308 4.219 4.527 -0.001 0.000 0.295 261 F C 2.430 178.164 175.800 -0.110 0.000 1.102 261 F CA 2.363 60.232 58.000 -0.219 0.000 1.225 261 F CB -0.605 38.089 39.000 -0.510 0.000 0.961 261 F HN 0.305 nan 8.300 nan 0.000 0.495 262 W N 0.163 121.445 121.300 -0.029 0.000 2.342 262 W HA -0.146 4.514 4.660 -0.000 0.000 0.297 262 W C 1.829 178.492 176.519 0.241 0.000 1.213 262 W CA 0.285 57.599 57.345 -0.052 0.000 1.251 262 W CB -0.575 28.956 29.460 0.117 0.000 1.136 262 W HN -0.017 nan 8.180 nan 0.000 0.526 263 L N 0.945 122.404 121.223 0.394 0.000 2.645 263 L HA 0.240 4.580 4.340 -0.001 0.000 0.234 263 L C 1.402 178.341 176.870 0.114 0.000 1.165 263 L CA 1.006 56.022 54.840 0.293 0.000 0.944 263 L CB -1.700 40.520 42.059 0.268 0.000 1.149 263 L HN 0.336 nan 8.230 nan 0.000 0.446 264 G N 1.363 110.194 108.800 0.052 0.000 2.295 264 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.287 264 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.287 264 G C 0.538 175.443 174.900 0.009 0.000 1.055 264 G CA 0.348 45.441 45.100 -0.012 0.000 0.922 264 G HN 0.599 nan 8.290 nan 0.000 0.503 265 E N -1.047 119.168 120.200 0.026 0.000 2.603 265 E HA 0.230 4.580 4.350 -0.001 0.000 0.211 265 E C 0.630 177.261 176.600 0.051 0.000 0.995 265 E CA 0.006 56.433 56.400 0.045 0.000 0.990 265 E CB 0.764 30.504 29.700 0.066 0.000 1.036 265 E HN 0.615 nan 8.360 nan 0.000 0.475 266 Q N 0.482 120.316 119.800 0.057 0.000 2.702 266 Q HA 0.326 4.666 4.340 -0.001 0.000 0.289 266 Q C -1.614 174.470 176.000 0.140 0.000 0.923 266 Q CA -0.503 55.351 55.803 0.085 0.000 0.787 266 Q CB 1.493 30.289 28.738 0.096 0.000 1.476 266 Q HN 0.056 nan 8.270 nan 0.000 0.402 267 L N 0.747 122.042 121.223 0.120 0.000 2.387 267 L HA 0.804 5.143 4.340 -0.001 0.000 0.266 267 L C -0.246 176.691 176.870 0.113 0.000 1.059 267 L CA -0.961 53.973 54.840 0.157 0.000 0.801 267 L CB 1.434 43.541 42.059 0.080 0.000 1.223 267 L HN 0.372 nan 8.230 nan 0.000 0.456 268 V N 0.212 120.177 119.914 0.084 0.000 2.876 268 V HA 0.648 4.768 4.120 -0.001 0.000 0.312 268 V C -1.022 174.890 176.094 -0.303 0.000 1.085 268 V CA -0.295 61.844 62.300 -0.268 0.000 0.945 268 V CB 1.970 33.385 31.823 -0.679 0.000 1.017 268 V HN 0.967 nan 8.190 nan 0.000 0.428 269 c N 4.777 122.956 118.600 -0.702 0.000 2.994 269 c HA 0.784 5.354 4.570 -0.001 0.000 0.305 269 c C -0.856 172.799 174.090 -0.725 0.000 1.251 269 c CA -1.068 55.000 56.329 -0.434 0.000 1.478 269 c CB 1.391 43.785 42.510 -0.194 0.000 1.922 269 c HN 0.948 nan 8.230 nan 0.000 0.472 270 W N -0.285 121.047 121.300 0.054 0.000 3.039 270 W HA 0.457 5.116 4.660 -0.001 0.000 0.354 270 W C -0.668 175.856 176.519 0.008 0.000 1.206 270 W CA -0.552 56.814 57.345 0.034 0.000 1.134 270 W CB 1.006 30.490 29.460 0.039 0.000 1.493 270 W HN 0.576 nan 8.180 nan 0.000 0.591 271 Q N 0.369 120.311 119.800 0.238 0.000 2.212 271 Q HA 0.534 4.874 4.340 -0.001 0.000 0.238 271 Q C 0.003 176.048 176.000 0.076 0.000 0.955 271 Q CA -0.575 55.294 55.803 0.109 0.000 0.906 271 Q CB 1.554 30.333 28.738 0.068 0.000 1.215 271 Q HN 0.401 nan 8.270 nan 0.000 0.478 272 A N 0.695 123.534 122.820 0.031 0.000 2.553 272 A HA 0.330 4.650 4.320 -0.001 0.000 0.258 272 A C 1.044 178.621 177.584 -0.012 0.000 1.069 272 A CA 0.962 53.001 52.037 0.005 0.000 0.767 272 A CB -1.280 17.718 19.000 -0.005 0.000 0.997 272 A HN 0.971 nan 8.150 nan 0.000 0.512 273 G N 2.022 110.798 108.800 -0.040 0.000 2.136 273 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.242 273 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.242 273 G C 0.568 175.403 174.900 -0.110 0.000 0.989 273 G CA 1.134 46.186 45.100 -0.080 0.000 0.682 273 G HN 2.324 nan 8.290 nan 0.000 0.522 274 T N -2.760 111.737 114.554 -0.094 0.000 3.487 274 T HA 0.567 4.916 4.350 -0.001 0.000 0.287 274 T C 0.137 174.738 174.700 -0.164 0.000 1.004 274 T CA 0.648 62.703 62.100 -0.075 0.000 0.977 274 T CB 1.076 69.970 68.868 0.043 0.000 1.180 274 T HN 0.269 nan 8.240 nan 0.000 0.490 275 T N 4.479 118.785 114.554 -0.412 0.000 2.859 275 T HA 0.598 4.948 4.350 -0.001 0.000 0.281 275 T C -2.605 171.618 174.700 -0.796 0.000 1.005 275 T CA -1.390 60.245 62.100 -0.775 0.000 1.025 275 T CB 1.589 69.965 68.868 -0.820 0.000 0.977 275 T HN 0.165 nan 8.240 nan 0.000 0.458 276 P HA 0.173 nan 4.420 nan 0.000 0.247 276 P C 0.444 177.692 177.300 -0.086 0.000 1.756 276 P CA -0.336 62.567 63.100 -0.329 0.000 1.117 276 P CB -0.069 31.515 31.700 -0.194 0.000 1.869 277 W N 1.931 123.133 121.300 -0.163 0.000 2.301 277 W HA -0.227 4.433 4.660 -0.001 0.000 0.325 277 W C 1.907 178.452 176.519 0.044 0.000 1.250 277 W CA 0.490 57.772 57.345 -0.105 0.000 1.261 277 W CB -0.608 28.760 29.460 -0.153 0.000 1.157 277 W HN 0.270 nan 8.180 nan 0.000 0.473 278 N N -0.174 118.709 118.700 0.304 0.000 2.446 278 N HA -0.070 4.669 4.740 -0.001 0.000 0.179 278 N C 1.395 177.016 175.510 0.184 0.000 1.054 278 N CA 0.810 54.019 53.050 0.265 0.000 0.905 278 N CB -0.148 38.527 38.487 0.313 0.000 0.973 278 N HN 0.103 nan 8.380 nan 0.000 0.448 279 I N 0.548 121.186 120.570 0.114 0.000 2.700 279 I HA -0.079 4.091 4.170 -0.001 0.000 0.261 279 I C 0.519 176.580 176.117 -0.094 0.000 1.219 279 I CA 0.724 62.012 61.300 -0.019 0.000 1.463 279 I CB -0.989 36.942 38.000 -0.116 0.000 1.092 279 I HN -0.091 nan 8.210 nan 0.000 0.452 280 F N 2.376 122.441 119.950 0.192 0.000 2.425 280 F HA 0.385 4.912 4.527 -0.001 0.000 0.331 280 F C -1.771 174.182 175.800 0.255 0.000 1.085 280 F CA -2.225 55.930 58.000 0.258 0.000 1.028 280 F CB 1.139 40.314 39.000 0.292 0.000 1.177 280 F HN -0.182 nan 8.300 nan 0.000 0.487 281 P HA 0.149 nan 4.420 nan 0.000 0.276 281 P C -0.841 176.676 177.300 0.362 0.000 1.244 281 P CA -0.281 63.018 63.100 0.333 0.000 0.801 281 P CB 1.396 33.247 31.700 0.251 0.000 1.006 282 V N 0.808 120.862 119.914 0.233 0.000 2.686 282 V HA 0.452 4.571 4.120 -0.001 0.000 0.295 282 V C -0.029 176.155 176.094 0.150 0.000 1.057 282 V CA -0.450 61.974 62.300 0.206 0.000 1.012 282 V CB 0.135 32.034 31.823 0.127 0.000 1.006 282 V HN 0.293 nan 8.190 nan 0.000 0.477 283 I N 3.580 124.231 120.570 0.135 0.000 2.607 283 I HA 0.597 4.767 4.170 -0.001 0.000 0.305 283 I C 0.080 176.201 176.117 0.006 0.000 0.995 283 I CA -0.376 60.945 61.300 0.035 0.000 1.148 283 I CB 2.120 40.101 38.000 -0.031 0.000 1.323 283 I HN 0.730 nan 8.210 nan 0.000 0.461 284 S N 5.468 121.141 115.700 -0.045 0.000 2.736 284 S HA 0.540 5.010 4.470 -0.001 0.000 0.285 284 S C -0.658 173.853 174.600 -0.148 0.000 1.163 284 S CA -0.613 57.517 58.200 -0.117 0.000 1.025 284 S CB 1.239 64.362 63.200 -0.129 0.000 1.030 284 S HN 0.319 nan 8.310 nan 0.000 0.486 285 L N 3.448 124.526 121.223 -0.242 0.000 2.282 285 L HA 0.523 4.862 4.340 -0.001 0.000 0.288 285 L C -1.134 175.503 176.870 -0.389 0.000 1.033 285 L CA -0.819 53.854 54.840 -0.278 0.000 0.807 285 L CB 0.453 42.327 42.059 -0.308 0.000 1.209 285 L HN 0.583 nan 8.230 nan 0.000 0.423 286 Y N 3.778 123.786 120.300 -0.486 0.000 2.350 286 Y HA 0.449 4.999 4.550 -0.000 0.000 0.340 286 Y C 0.170 175.753 175.900 -0.529 0.000 1.006 286 Y CA -0.404 57.378 58.100 -0.530 0.000 1.166 286 Y CB 0.954 39.149 38.460 -0.442 0.000 1.168 286 Y HN 0.361 nan 8.280 nan 0.000 0.502 287 L N 4.302 125.141 121.223 -0.640 0.000 2.325 287 L HA 0.455 4.795 4.340 -0.001 0.000 0.278 287 L C 0.303 176.973 176.870 -0.334 0.000 1.023 287 L CA -1.017 53.501 54.840 -0.536 0.000 0.811 287 L CB 1.391 42.995 42.059 -0.759 0.000 1.249 287 L HN 0.615 nan 8.230 nan 0.000 0.431 288 M N 1.632 121.172 119.600 -0.099 0.000 2.240 288 M HA 0.081 4.561 4.480 -0.001 0.000 0.346 288 M C 0.463 176.860 176.300 0.161 0.000 1.236 288 M CA 0.597 55.923 55.300 0.042 0.000 0.986 288 M CB 0.454 33.100 32.600 0.076 0.000 1.786 288 M HN 0.767 nan 8.290 nan 0.000 0.457 289 G N 3.335 112.285 108.800 0.250 0.000 2.642 289 G HA2 0.284 4.244 3.960 -0.001 0.000 0.291 289 G HA3 0.284 4.244 3.960 -0.001 0.000 0.291 289 G C 0.025 175.102 174.900 0.295 0.000 1.345 289 G CA -0.425 44.927 45.100 0.421 0.000 1.043 289 G HN 0.870 nan 8.290 nan 0.000 0.528 290 E N -1.497 118.870 120.200 0.278 0.000 2.216 290 E HA 0.015 4.365 4.350 -0.001 0.000 0.192 290 E C 0.481 177.155 176.600 0.124 0.000 0.988 290 E CA 0.395 56.898 56.400 0.171 0.000 0.834 290 E CB 0.229 30.000 29.700 0.118 0.000 0.772 290 E HN 0.059 nan 8.360 nan 0.000 0.479 291 V N 1.413 121.409 119.914 0.138 0.000 2.732 291 V HA 0.099 4.218 4.120 -0.001 0.000 0.310 291 V C 0.374 176.530 176.094 0.103 0.000 1.053 291 V CA -0.688 61.673 62.300 0.103 0.000 0.957 291 V CB 1.910 33.791 31.823 0.096 0.000 1.018 291 V HN 0.035 nan 8.190 nan 0.000 0.452 292 T N 4.054 118.654 114.554 0.077 0.000 2.923 292 T HA -0.029 4.321 4.350 -0.001 0.000 0.304 292 T C 0.939 175.686 174.700 0.079 0.000 1.044 292 T CA 0.779 62.920 62.100 0.069 0.000 1.141 292 T CB -0.372 68.527 68.868 0.051 0.000 1.023 292 T HN 0.847 nan 8.240 nan 0.000 0.533 293 N N 0.899 119.645 118.700 0.077 0.000 2.678 293 N HA -0.158 4.582 4.740 -0.001 0.000 0.250 293 N C -0.094 175.482 175.510 0.110 0.000 1.136 293 N CA 0.998 54.096 53.050 0.080 0.000 0.757 293 N CB -0.531 37.995 38.487 0.063 0.000 1.135 293 N HN 0.724 nan 8.380 nan 0.000 0.565 294 Q N 0.829 120.712 119.800 0.138 0.000 2.316 294 Q HA 0.554 4.894 4.340 -0.001 0.000 0.264 294 Q C -0.445 175.696 176.000 0.234 0.000 0.987 294 Q CA -0.233 55.685 55.803 0.191 0.000 0.852 294 Q CB 1.673 30.534 28.738 0.205 0.000 1.287 294 Q HN 0.311 nan 8.270 nan 0.000 0.448 295 S N 3.102 118.964 115.700 0.271 0.000 2.697 295 S HA 0.878 5.348 4.470 -0.001 0.000 0.289 295 S C -0.808 173.999 174.600 0.346 0.000 1.149 295 S CA -0.641 57.717 58.200 0.264 0.000 0.850 295 S CB 1.420 64.714 63.200 0.156 0.000 1.151 295 S HN 0.565 nan 8.310 nan 0.000 0.491 296 F N -1.101 118.853 119.950 0.007 0.000 2.664 296 F HA 0.874 5.400 4.527 -0.001 0.000 0.317 296 F C -0.787 174.746 175.800 -0.445 0.000 1.108 296 F CA -1.151 56.706 58.000 -0.238 0.000 0.957 296 F CB 1.410 40.072 39.000 -0.563 0.000 1.365 296 F HN 0.991 nan 8.300 nan 0.000 0.475 297 R N 2.547 122.724 120.500 -0.538 0.000 2.673 297 R HA 0.795 5.135 4.340 -0.001 0.000 0.281 297 R C -1.800 174.173 176.300 -0.545 0.000 0.991 297 R CA -0.833 54.726 56.100 -0.902 0.000 0.896 297 R CB 2.384 31.698 30.300 -1.645 0.000 1.201 297 R HN 1.059 nan 8.270 nan 0.000 0.457 298 I N -0.376 119.843 120.570 -0.585 0.000 2.562 298 I HA 0.602 4.772 4.170 -0.001 0.000 0.301 298 I C -1.101 174.878 176.117 -0.229 0.000 1.003 298 I CA -0.723 60.293 61.300 -0.474 0.000 1.127 298 I CB 2.668 40.109 38.000 -0.932 0.000 1.304 298 I HN 0.524 nan 8.210 nan 0.000 0.446 299 T N 6.973 121.556 114.554 0.049 0.000 2.881 299 T HA 0.531 4.881 4.350 -0.001 0.000 0.291 299 T C -0.249 174.550 174.700 0.165 0.000 0.990 299 T CA -0.442 61.697 62.100 0.063 0.000 0.976 299 T CB 1.240 70.106 68.868 -0.004 0.000 0.970 299 T HN 0.633 nan 8.240 nan 0.000 0.438 300 I N 1.474 122.123 120.570 0.131 0.000 2.498 300 I HA 0.652 4.822 4.170 -0.001 0.000 0.301 300 I C -0.338 175.841 176.117 0.103 0.000 0.984 300 I CA -1.117 60.234 61.300 0.085 0.000 1.204 300 I CB 0.933 39.005 38.000 0.120 0.000 1.362 300 I HN 0.414 nan 8.210 nan 0.000 0.471 301 L N 4.267 125.492 121.223 0.005 0.000 2.479 301 L HA 0.391 4.731 4.340 -0.001 0.000 0.249 301 L C -1.527 175.208 176.870 -0.225 0.000 1.178 301 L CA -1.511 53.293 54.840 -0.059 0.000 0.811 301 L CB 0.306 42.263 42.059 -0.170 0.000 1.187 301 L HN 0.461 nan 8.230 nan 0.000 0.480 302 P HA -0.066 nan 4.420 nan 0.000 0.235 302 P C 0.933 177.734 177.300 -0.831 0.000 1.177 302 P CA 0.418 62.821 63.100 -1.160 0.000 0.785 302 P CB 0.083 31.432 31.700 -0.584 0.000 0.885 303 Q N 0.228 119.637 119.800 -0.651 0.000 2.152 303 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 303 Q C 1.687 177.509 176.000 -0.297 0.000 0.985 303 Q CA 1.591 57.084 55.803 -0.517 0.000 0.863 303 Q CB -1.174 27.184 28.738 -0.633 0.000 0.904 303 Q HN 0.288 nan 8.270 nan 0.000 0.422 304 Q N 0.408 120.036 119.800 -0.286 0.000 2.083 304 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 304 Q C 1.692 177.655 176.000 -0.061 0.000 0.969 304 Q CA 1.727 57.453 55.803 -0.127 0.000 0.838 304 Q CB -0.227 28.473 28.738 -0.063 0.000 0.900 304 Q HN 0.805 nan 8.270 nan 0.000 0.436 305 Y N -2.950 117.309 120.300 -0.068 0.000 2.478 305 Y HA 0.390 4.940 4.550 -0.000 0.000 0.261 305 Y C -0.170 175.686 175.900 -0.073 0.000 1.127 305 Y CA -0.584 57.450 58.100 -0.111 0.000 1.288 305 Y CB 0.364 38.733 38.460 -0.153 0.000 1.084 305 Y HN -0.149 nan 8.280 nan 0.000 0.530 306 L N 4.429 125.535 121.223 -0.194 0.000 2.283 306 L HA 0.416 4.756 4.340 -0.001 0.000 0.281 306 L C -0.315 176.621 176.870 0.110 0.000 1.033 306 L CA -1.285 53.539 54.840 -0.027 0.000 0.848 306 L CB 0.760 42.672 42.059 -0.245 0.000 1.226 306 L HN 0.352 nan 8.230 nan 0.000 0.429 307 R N 2.946 123.568 120.500 0.202 0.000 2.437 307 R HA 0.749 5.089 4.340 -0.001 0.000 0.310 307 R C -2.752 173.703 176.300 0.258 0.000 0.955 307 R CA -1.910 54.323 56.100 0.222 0.000 0.851 307 R CB 0.970 31.333 30.300 0.105 0.000 1.161 307 R HN 0.182 nan 8.270 nan 0.000 0.446 308 P HA -0.074 nan 4.420 nan 0.000 0.264 308 P C -0.517 176.772 177.300 -0.019 0.000 1.183 308 P CA -0.214 62.847 63.100 -0.065 0.000 0.763 308 P CB 0.617 32.212 31.700 -0.175 0.000 0.807 309 V N 4.018 123.913 119.914 -0.031 0.000 2.432 309 V HA 0.044 4.164 4.120 -0.001 0.000 0.271 309 V C 1.589 177.653 176.094 -0.050 0.000 1.046 309 V CA 0.137 62.425 62.300 -0.020 0.000 0.945 309 V CB 0.675 32.498 31.823 -0.000 0.000 0.992 309 V HN 0.673 nan 8.190 nan 0.000 0.471 310 E N 3.447 123.623 120.200 -0.041 0.000 1.994 310 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 310 E C -0.113 176.460 176.600 -0.044 0.000 0.982 310 E CA 0.835 57.207 56.400 -0.047 0.000 0.855 310 E CB 0.161 29.841 29.700 -0.035 0.000 0.806 310 E HN 0.759 nan 8.360 nan 0.000 0.495 311 D N 1.284 121.663 120.400 -0.036 0.000 2.411 311 D HA 0.156 4.796 4.640 -0.001 0.000 0.225 311 D C -1.004 175.278 176.300 -0.031 0.000 1.156 311 D CA -0.053 53.927 54.000 -0.033 0.000 0.874 311 D CB 1.315 42.096 40.800 -0.031 0.000 1.034 311 D HN 0.034 nan 8.370 nan 0.000 0.502 312 V N 0.324 120.220 119.914 -0.031 0.000 2.370 312 V HA 0.589 4.709 4.120 -0.001 0.000 0.279 312 V C 1.173 177.252 176.094 -0.024 0.000 1.029 312 V CA -1.012 61.273 62.300 -0.026 0.000 0.870 312 V CB 1.327 33.135 31.823 -0.026 0.000 0.984 312 V HN 0.426 nan 8.190 nan 0.000 0.451 313 A N 3.440 126.247 122.820 -0.021 0.000 2.255 313 A HA 0.219 4.539 4.320 -0.001 0.000 0.206 313 A C 1.340 178.913 177.584 -0.018 0.000 1.193 313 A CA 1.040 53.064 52.037 -0.020 0.000 0.794 313 A CB -0.586 18.402 19.000 -0.019 0.000 0.794 313 A HN 1.322 nan 8.150 nan 0.000 0.481 314 T N -3.425 111.117 114.554 -0.019 0.000 3.541 314 T HA 0.424 4.774 4.350 -0.001 0.000 0.309 314 T C -0.161 174.526 174.700 -0.022 0.000 0.973 314 T CA 0.356 62.445 62.100 -0.019 0.000 0.993 314 T CB -0.556 68.303 68.868 -0.016 0.000 1.206 314 T HN 0.558 nan 8.240 nan 0.000 0.489 315 S N 0.478 116.163 115.700 -0.025 0.000 2.572 315 S HA 0.557 5.027 4.470 -0.001 0.000 0.274 315 S C -0.065 174.517 174.600 -0.030 0.000 1.150 315 S CA -0.473 57.709 58.200 -0.029 0.000 0.944 315 S CB 2.468 65.649 63.200 -0.032 0.000 1.071 315 S HN 0.119 nan 8.310 nan 0.000 0.479 316 Q N 2.352 122.135 119.800 -0.029 0.000 2.353 316 Q HA 0.319 4.659 4.340 -0.001 0.000 0.240 316 Q C -0.143 175.841 176.000 -0.027 0.000 0.868 316 Q CA 0.552 56.339 55.803 -0.027 0.000 0.944 316 Q CB 0.319 29.044 28.738 -0.021 0.000 1.104 316 Q HN 0.814 nan 8.270 nan 0.000 0.531 317 D N 0.908 121.292 120.400 -0.026 0.000 2.384 317 D HA 0.024 4.664 4.640 -0.001 0.000 0.244 317 D C -0.650 175.636 176.300 -0.024 0.000 1.251 317 D CA 0.030 54.022 54.000 -0.013 0.000 0.961 317 D CB 0.422 41.213 40.800 -0.015 0.000 1.116 317 D HN 0.107 nan 8.370 nan 0.000 0.484 318 D N 0.464 120.870 120.400 0.011 0.000 2.348 318 D HA 0.087 4.727 4.640 -0.001 0.000 0.259 318 D C -0.516 175.792 176.300 0.014 0.000 1.296 318 D CA 0.112 54.080 54.000 -0.053 0.000 0.931 318 D CB -0.072 40.752 40.800 0.041 0.000 1.067 318 D HN 0.127 nan 8.370 nan 0.000 0.503 319 c N 4.935 123.483 118.600 -0.086 0.000 2.242 319 c HA 0.273 4.843 4.570 -0.001 0.000 0.317 319 c C 0.069 174.174 174.090 0.026 0.000 1.087 319 c CA -1.022 55.314 56.329 0.013 0.000 1.535 319 c CB -1.557 40.946 42.510 -0.013 0.000 1.893 319 c HN 0.429 nan 8.230 nan 0.000 0.426 320 Y N 1.453 121.869 120.300 0.194 0.000 2.314 320 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 320 Y C 0.685 176.708 175.900 0.206 0.000 1.266 320 Y CA 0.079 58.292 58.100 0.187 0.000 1.391 320 Y CB 0.695 39.286 38.460 0.218 0.000 1.306 320 Y HN 0.502 nan 8.280 nan 0.000 0.558 321 K N 1.357 121.952 120.400 0.325 0.000 2.185 321 K HA 0.434 4.753 4.320 -0.001 0.000 0.240 321 K C -1.659 175.089 176.600 0.247 0.000 0.983 321 K CA -0.691 55.734 56.287 0.230 0.000 0.873 321 K CB 0.816 33.384 32.500 0.114 0.000 1.118 321 K HN 0.642 nan 8.250 nan 0.000 0.441 322 F N 2.268 122.153 119.950 -0.109 0.000 2.371 322 F HA 0.372 4.898 4.527 -0.001 0.000 0.363 322 F C 0.435 176.213 175.800 -0.037 0.000 1.122 322 F CA -0.433 57.495 58.000 -0.121 0.000 1.129 322 F CB 1.200 39.902 39.000 -0.496 0.000 1.173 322 F HN 0.709 nan 8.300 nan 0.000 0.489 323 A N 7.044 129.683 122.820 -0.303 0.000 2.251 323 A HA 0.254 4.574 4.320 -0.001 0.000 0.209 323 A C 0.470 177.819 177.584 -0.391 0.000 1.187 323 A CA 0.114 52.003 52.037 -0.247 0.000 0.823 323 A CB -0.696 18.251 19.000 -0.089 0.000 0.846 323 A HN 0.640 nan 8.150 nan 0.000 0.486 324 I N 0.750 120.840 120.570 -0.799 0.000 2.412 324 I HA 0.484 4.654 4.170 -0.001 0.000 0.296 324 I C 0.239 176.065 176.117 -0.484 0.000 0.987 324 I CA -0.341 60.620 61.300 -0.565 0.000 1.180 324 I CB 1.926 39.613 38.000 -0.521 0.000 1.340 324 I HN 0.250 nan 8.210 nan 0.000 0.455 325 S N 4.180 119.572 115.700 -0.514 0.000 2.636 325 S HA 0.448 4.918 4.470 -0.001 0.000 0.268 325 S C -1.176 173.005 174.600 -0.697 0.000 1.159 325 S CA -1.084 56.666 58.200 -0.751 0.000 0.815 325 S CB 1.749 64.717 63.200 -0.386 0.000 1.130 325 S HN 0.643 nan 8.310 nan 0.000 0.471 326 Q N 0.577 119.994 119.800 -0.638 0.000 2.185 326 Q HA 0.839 5.179 4.340 -0.001 0.000 0.225 326 Q C -0.158 175.746 176.000 -0.160 0.000 0.983 326 Q CA -0.840 54.769 55.803 -0.323 0.000 0.950 326 Q CB 1.180 29.845 28.738 -0.120 0.000 1.176 326 Q HN 0.918 nan 8.270 nan 0.000 0.510 327 S N -1.061 114.589 115.700 -0.084 0.000 2.636 327 S HA 0.343 4.812 4.470 -0.001 0.000 0.266 327 S C -0.817 173.726 174.600 -0.096 0.000 1.147 327 S CA -0.031 58.117 58.200 -0.088 0.000 0.815 327 S CB 1.073 64.213 63.200 -0.100 0.000 1.119 327 S HN 0.778 nan 8.310 nan 0.000 0.470 328 S N -0.289 115.341 115.700 -0.118 0.000 2.649 328 S HA 0.138 4.608 4.470 -0.001 0.000 0.246 328 S C 1.307 175.784 174.600 -0.205 0.000 1.057 328 S CA 0.679 58.775 58.200 -0.173 0.000 1.051 328 S CB -0.184 62.939 63.200 -0.128 0.000 1.018 328 S HN 0.978 nan 8.310 nan 0.000 0.569 329 T N -0.757 113.701 114.554 -0.160 0.000 3.043 329 T HA 0.567 4.916 4.350 -0.001 0.000 0.263 329 T C 1.237 175.820 174.700 -0.195 0.000 1.094 329 T CA 0.709 62.704 62.100 -0.175 0.000 1.127 329 T CB -0.005 68.764 68.868 -0.164 0.000 0.905 329 T HN 0.988 nan 8.240 nan 0.000 0.490 330 G N 0.633 109.335 108.800 -0.164 0.000 2.288 330 G HA2 0.219 4.179 3.960 -0.001 0.000 0.227 330 G HA3 0.219 4.179 3.960 -0.001 0.000 0.227 330 G C -1.049 173.807 174.900 -0.073 0.000 1.339 330 G CA -0.484 44.542 45.100 -0.123 0.000 1.057 330 G HN 0.270 nan 8.290 nan 0.000 0.470 331 T N 0.703 115.238 114.554 -0.031 0.000 2.832 331 T HA 0.535 4.885 4.350 -0.001 0.000 0.296 331 T C -0.201 174.477 174.700 -0.037 0.000 0.968 331 T CA -0.032 62.061 62.100 -0.012 0.000 1.107 331 T CB 1.525 70.408 68.868 0.026 0.000 0.916 331 T HN 0.933 nan 8.240 nan 0.000 0.517 332 V N 5.099 124.990 119.914 -0.038 0.000 2.409 332 V HA 0.312 4.431 4.120 -0.001 0.000 0.290 332 V C -0.055 176.039 176.094 -0.000 0.000 1.017 332 V CA -0.741 61.542 62.300 -0.028 0.000 0.841 332 V CB 1.391 33.184 31.823 -0.051 0.000 1.003 332 V HN 0.912 nan 8.190 nan 0.000 0.426 333 M N 4.581 124.202 119.600 0.035 0.000 2.319 333 M HA 0.415 4.894 4.480 -0.001 0.000 0.343 333 M C 0.922 177.272 176.300 0.083 0.000 1.364 333 M CA 0.170 55.505 55.300 0.059 0.000 1.292 333 M CB 0.617 33.268 32.600 0.085 0.000 1.432 333 M HN 0.774 nan 8.290 nan 0.000 0.448 334 G N 1.205 110.040 108.800 0.059 0.000 2.641 334 G HA2 0.551 4.511 3.960 -0.001 0.000 0.239 334 G HA3 0.551 4.511 3.960 -0.001 0.000 0.239 334 G C 0.792 175.741 174.900 0.081 0.000 1.402 334 G CA -0.046 45.092 45.100 0.063 0.000 1.046 334 G HN 0.694 nan 8.290 nan 0.000 0.565 335 A N -1.384 121.485 122.820 0.083 0.000 2.015 335 A HA 0.084 4.404 4.320 -0.001 0.000 0.219 335 A C 2.481 180.113 177.584 0.078 0.000 1.163 335 A CA 1.743 53.841 52.037 0.101 0.000 0.646 335 A CB -0.604 18.499 19.000 0.172 0.000 0.806 335 A HN 0.454 nan 8.150 nan 0.000 0.448 336 V N 0.496 120.445 119.914 0.060 0.000 2.231 336 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 336 V C 2.423 178.550 176.094 0.054 0.000 1.054 336 V CA 2.128 64.455 62.300 0.046 0.000 1.015 336 V CB -0.655 31.188 31.823 0.033 0.000 0.638 336 V HN 0.543 nan 8.190 nan 0.000 0.444 337 I N -0.921 119.705 120.570 0.093 0.000 2.193 337 I HA -0.190 3.980 4.170 -0.001 0.000 0.240 337 I C 2.463 178.715 176.117 0.224 0.000 1.084 337 I CA 1.838 63.244 61.300 0.176 0.000 1.365 337 I CB -0.691 37.425 38.000 0.193 0.000 1.064 337 I HN 0.318 nan 8.210 nan 0.000 0.410 338 M N 0.012 119.726 119.600 0.191 0.000 2.279 338 M HA -0.193 4.287 4.480 -0.001 0.000 0.264 338 M C 1.844 178.190 176.300 0.077 0.000 1.062 338 M CA 1.467 56.882 55.300 0.192 0.000 1.099 338 M CB -0.333 32.334 32.600 0.111 0.000 1.394 338 M HN 0.189 nan 8.290 nan 0.000 0.426 339 E N -0.258 119.949 120.200 0.012 0.000 2.347 339 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 339 E C 1.995 178.519 176.600 -0.128 0.000 1.008 339 E CA 0.678 57.062 56.400 -0.026 0.000 0.852 339 E CB -0.111 29.599 29.700 0.018 0.000 0.783 339 E HN 0.601 nan 8.360 nan 0.000 0.505 340 G N 0.357 108.935 108.800 -0.370 0.000 2.443 340 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.219 340 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.219 340 G C 0.232 174.531 174.900 -1.002 0.000 1.131 340 G CA 0.474 45.017 45.100 -0.928 0.000 0.775 340 G HN 0.029 nan 8.290 nan 0.000 0.547 341 F N -2.768 117.214 119.950 0.053 0.000 2.588 341 F HA 0.486 5.012 4.527 -0.000 0.000 0.314 341 F C -0.767 175.086 175.800 0.089 0.000 1.069 341 F CA -2.168 55.878 58.000 0.077 0.000 0.931 341 F CB 1.146 40.246 39.000 0.167 0.000 1.260 341 F HN -0.080 nan 8.300 nan 0.000 0.465 342 Y N 2.209 122.592 120.300 0.139 0.000 2.393 342 Y HA 0.570 5.120 4.550 -0.001 0.000 0.338 342 Y C -0.788 174.994 175.900 -0.196 0.000 1.029 342 Y CA -0.997 57.096 58.100 -0.013 0.000 1.239 342 Y CB 0.527 38.993 38.460 0.010 0.000 1.170 342 Y HN 0.310 nan 8.280 nan 0.000 0.515 343 V N 7.470 127.034 119.914 -0.583 0.000 2.409 343 V HA 0.398 4.517 4.120 -0.001 0.000 0.291 343 V C -0.740 174.724 176.094 -1.049 0.000 1.020 343 V CA -0.993 60.764 62.300 -0.904 0.000 0.848 343 V CB 1.467 32.805 31.823 -0.809 0.000 0.990 343 V HN 0.530 nan 8.190 nan 0.000 0.430 344 V N 5.471 124.724 119.914 -1.101 0.000 2.384 344 V HA 0.464 4.583 4.120 -0.001 0.000 0.287 344 V C -0.642 174.911 176.094 -0.901 0.000 1.020 344 V CA -0.395 61.399 62.300 -0.844 0.000 0.850 344 V CB 1.417 32.890 31.823 -0.582 0.000 0.987 344 V HN 0.709 nan 8.190 nan 0.000 0.436 345 F N 2.880 122.333 119.950 -0.829 0.000 2.351 345 F HA 0.314 4.840 4.527 -0.000 0.000 0.362 345 F C 0.754 176.244 175.800 -0.517 0.000 1.131 345 F CA -0.607 56.879 58.000 -0.857 0.000 1.187 345 F CB 0.511 38.525 39.000 -1.642 0.000 1.434 345 F HN 0.414 nan 8.300 nan 0.000 0.553 346 D N 3.309 123.634 120.400 -0.125 0.000 2.483 346 D HA 0.119 4.758 4.640 -0.001 0.000 0.220 346 D C 1.285 177.636 176.300 0.085 0.000 1.173 346 D CA 0.140 54.136 54.000 -0.007 0.000 0.964 346 D CB 0.372 41.174 40.800 0.004 0.000 1.046 346 D HN 0.481 nan 8.370 nan 0.000 0.517 347 R N 1.818 122.405 120.500 0.145 0.000 2.075 347 R HA -0.002 4.338 4.340 -0.001 0.000 0.226 347 R C 2.272 178.697 176.300 0.209 0.000 1.114 347 R CA 1.116 57.381 56.100 0.275 0.000 0.972 347 R CB -0.116 30.398 30.300 0.357 0.000 0.869 347 R HN 0.386 nan 8.270 nan 0.000 0.437 348 A N 1.485 124.404 122.820 0.166 0.000 1.954 348 A HA -0.252 4.068 4.320 -0.001 0.000 0.222 348 A C 1.653 179.280 177.584 0.071 0.000 1.199 348 A CA 1.815 53.920 52.037 0.112 0.000 0.657 348 A CB -0.402 18.651 19.000 0.089 0.000 0.823 348 A HN 0.275 nan 8.150 nan 0.000 0.463 349 R N -1.543 118.986 120.500 0.049 0.000 2.633 349 R HA 0.216 4.556 4.340 -0.001 0.000 0.348 349 R C -0.423 175.899 176.300 0.036 0.000 1.100 349 R CA -0.156 55.949 56.100 0.008 0.000 1.068 349 R CB 0.200 30.456 30.300 -0.073 0.000 1.351 349 R HN 0.431 nan 8.270 nan 0.000 0.575 350 K N 1.905 122.359 120.400 0.090 0.000 3.177 350 K HA -0.249 4.071 4.320 -0.001 0.000 0.266 350 K C -0.589 176.089 176.600 0.130 0.000 0.937 350 K CA 1.131 57.489 56.287 0.119 0.000 0.702 350 K CB -1.037 31.507 32.500 0.072 0.000 1.365 350 K HN 0.516 nan 8.250 nan 0.000 0.466 351 R N -1.017 119.564 120.500 0.134 0.000 2.680 351 R HA 0.609 4.948 4.340 -0.001 0.000 0.269 351 R C -1.000 175.376 176.300 0.127 0.000 1.026 351 R CA -1.100 55.089 56.100 0.149 0.000 0.889 351 R CB 1.197 31.561 30.300 0.106 0.000 1.241 351 R HN 0.031 nan 8.270 nan 0.000 0.463 352 I N 1.244 121.879 120.570 0.109 0.000 2.433 352 I HA 0.486 4.656 4.170 -0.001 0.000 0.292 352 I C 0.144 176.159 176.117 -0.170 0.000 1.001 352 I CA -0.979 60.212 61.300 -0.181 0.000 1.119 352 I CB 2.248 40.037 38.000 -0.351 0.000 1.289 352 I HN 0.864 nan 8.210 nan 0.000 0.438 353 G N 5.228 113.710 108.800 -0.530 0.000 2.388 353 G HA2 0.704 4.664 3.960 -0.001 0.000 0.330 353 G HA3 0.704 4.664 3.960 -0.001 0.000 0.330 353 G C -1.334 173.043 174.900 -0.872 0.000 1.142 353 G CA -0.263 44.311 45.100 -0.876 0.000 0.908 353 G HN 0.337 nan 8.290 nan 0.000 0.473 354 F N 0.990 120.629 119.950 -0.518 0.000 2.493 354 F HA 0.683 5.210 4.527 -0.000 0.000 0.329 354 F C 0.502 176.119 175.800 -0.305 0.000 1.126 354 F CA -0.474 57.303 58.000 -0.372 0.000 0.937 354 F CB 2.511 41.321 39.000 -0.315 0.000 1.146 354 F HN 0.681 nan 8.300 nan 0.000 0.442 355 A N 2.000 124.789 122.820 -0.052 0.000 2.423 355 A HA 0.779 5.098 4.320 -0.001 0.000 0.304 355 A C -1.107 176.655 177.584 0.297 0.000 1.104 355 A CA -0.875 51.192 52.037 0.050 0.000 0.757 355 A CB 1.159 20.027 19.000 -0.219 0.000 1.313 355 A HN 0.437 nan 8.150 nan 0.000 0.423 356 V N 1.916 122.007 119.914 0.296 0.000 2.475 356 V HA 0.100 4.220 4.120 -0.001 0.000 0.292 356 V C 1.174 177.411 176.094 0.239 0.000 1.003 356 V CA 0.498 62.940 62.300 0.237 0.000 1.120 356 V CB 0.529 32.436 31.823 0.139 0.000 0.937 356 V HN 0.862 nan 8.190 nan 0.000 0.476 357 S N 4.586 120.387 115.700 0.169 0.000 2.516 357 S HA 0.307 4.777 4.470 -0.001 0.000 0.282 357 S C 1.372 176.143 174.600 0.284 0.000 1.286 357 S CA -0.179 58.160 58.200 0.232 0.000 1.066 357 S CB 0.975 64.276 63.200 0.168 0.000 0.884 357 S HN 1.015 nan 8.310 nan 0.000 0.491 358 A N 3.626 126.549 122.820 0.172 0.000 2.225 358 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 358 A C 1.812 179.455 177.584 0.098 0.000 1.164 358 A CA 1.179 53.285 52.037 0.116 0.000 0.710 358 A CB -1.091 17.923 19.000 0.023 0.000 0.780 358 A HN 1.261 nan 8.150 nan 0.000 0.473 359 c N -1.301 117.366 118.600 0.112 0.000 3.385 359 c HA 0.346 4.916 4.570 -0.001 0.000 0.288 359 c C 0.835 174.952 174.090 0.046 0.000 1.429 359 c CA -0.136 56.226 56.329 0.055 0.000 1.778 359 c CB -1.568 40.968 42.510 0.044 0.000 2.503 359 c HN 0.681 nan 8.230 nan 0.000 0.646 360 H N 1.204 120.291 119.070 0.028 0.000 2.771 360 H HA 0.365 4.921 4.556 -0.000 0.000 0.364 360 H C 0.073 175.413 175.328 0.021 0.000 1.133 360 H CA 0.696 56.735 56.048 -0.016 0.000 1.423 360 H CB 1.069 30.775 29.762 -0.095 0.000 1.425 360 H HN 0.523 nan 8.280 nan 0.000 0.606 361 V N 3.030 122.876 119.914 -0.114 0.000 2.326 361 V HA 0.183 4.303 4.120 -0.001 0.000 0.249 361 V C 0.295 176.246 176.094 -0.239 0.000 1.114 361 V CA -0.631 61.545 62.300 -0.207 0.000 1.028 361 V CB -1.071 30.669 31.823 -0.139 0.000 1.170 361 V HN 0.931 nan 8.190 nan 0.000 0.494 362 H N 2.677 121.517 119.070 -0.384 0.000 2.499 362 H HA 0.697 5.253 4.556 -0.000 0.000 0.340 362 H C -0.592 174.608 175.328 -0.214 0.000 1.148 362 H CA -0.486 55.395 56.048 -0.279 0.000 1.215 362 H CB 2.096 31.717 29.762 -0.235 0.000 1.529 362 H HN 0.700 nan 8.280 nan 0.000 0.510 363 D N 1.047 121.366 120.400 -0.136 0.000 2.511 363 D HA -0.007 4.633 4.640 -0.001 0.000 0.276 363 D C 0.935 177.255 176.300 0.033 0.000 1.220 363 D CA -0.632 53.288 54.000 -0.133 0.000 1.077 363 D CB 0.852 41.499 40.800 -0.255 0.000 1.126 363 D HN 0.593 nan 8.370 nan 0.000 0.583 364 E N -1.574 118.652 120.200 0.044 0.000 2.216 364 E HA 0.019 4.368 4.350 -0.001 0.000 0.192 364 E C 1.315 178.136 176.600 0.370 0.000 0.988 364 E CA 0.739 57.255 56.400 0.194 0.000 0.834 364 E CB -0.081 29.742 29.700 0.205 0.000 0.772 364 E HN 0.383 nan 8.360 nan 0.000 0.479 365 F N 0.624 120.613 119.950 0.065 0.000 2.050 365 F HA 0.171 4.697 4.527 -0.000 0.000 0.284 365 F C 1.762 177.590 175.800 0.048 0.000 1.194 365 F CA 0.923 58.957 58.000 0.057 0.000 1.131 365 F CB -1.242 37.798 39.000 0.066 0.000 1.009 365 F HN -0.091 nan 8.300 nan 0.000 0.487 366 R N -0.501 120.164 120.500 0.275 0.000 2.615 366 R HA 0.533 4.873 4.340 -0.001 0.000 0.178 366 R C -0.683 175.684 176.300 0.111 0.000 0.958 366 R CA 0.125 56.315 56.100 0.150 0.000 1.275 366 R CB -0.210 30.162 30.300 0.120 0.000 1.207 366 R HN 0.209 nan 8.270 nan 0.000 0.535 367 T N -1.186 113.417 114.554 0.082 0.000 2.970 367 T HA 0.198 4.547 4.350 -0.001 0.000 0.338 367 T C -1.692 173.046 174.700 0.063 0.000 1.849 367 T CA -0.478 61.688 62.100 0.109 0.000 1.039 367 T CB 0.762 69.663 68.868 0.055 0.000 1.860 367 T HN 0.693 nan 8.240 nan 0.000 0.525 368 A N 1.038 123.874 122.820 0.026 0.000 2.401 368 A HA 0.813 5.133 4.320 -0.001 0.000 0.259 368 A C 0.352 177.893 177.584 -0.072 0.000 1.103 368 A CA 0.283 52.219 52.037 -0.168 0.000 0.789 368 A CB 0.058 18.662 19.000 -0.659 0.000 1.035 368 A HN 1.418 nan 8.150 nan 0.000 0.491 369 A N 1.699 124.560 122.820 0.068 0.000 2.454 369 A HA 0.689 5.008 4.320 -0.001 0.000 0.302 369 A C -0.953 176.694 177.584 0.106 0.000 1.079 369 A CA -0.486 51.596 52.037 0.076 0.000 0.731 369 A CB 1.583 20.598 19.000 0.024 0.000 1.299 369 A HN 1.175 nan 8.150 nan 0.000 0.413 370 V N 1.938 121.885 119.914 0.054 0.000 2.378 370 V HA 0.489 4.609 4.120 -0.001 0.000 0.288 370 V C -0.502 175.498 176.094 -0.158 0.000 1.016 370 V CA -0.291 61.970 62.300 -0.064 0.000 0.840 370 V CB 0.935 32.753 31.823 -0.009 0.000 0.994 370 V HN 0.951 nan 8.190 nan 0.000 0.431 371 E N 2.794 122.825 120.200 -0.281 0.000 2.272 371 E HA 0.826 5.175 4.350 -0.001 0.000 0.269 371 E C -0.037 176.259 176.600 -0.506 0.000 0.877 371 E CA -0.658 55.567 56.400 -0.292 0.000 0.755 371 E CB 2.818 32.487 29.700 -0.052 0.000 1.192 371 E HN 0.851 nan 8.360 nan 0.000 0.422 372 G N 1.893 110.224 108.800 -0.781 0.000 2.550 372 G HA2 0.563 4.523 3.960 -0.001 0.000 0.293 372 G HA3 0.563 4.523 3.960 -0.001 0.000 0.293 372 G C -2.958 171.668 174.900 -0.458 0.000 1.402 372 G CA -0.872 43.647 45.100 -0.968 0.000 0.784 372 G HN 0.366 nan 8.290 nan 0.000 0.482 373 P HA 0.767 nan 4.420 nan 0.000 0.287 373 P C -1.445 175.653 177.300 -0.337 0.000 1.279 373 P CA -0.631 62.404 63.100 -0.109 0.000 0.867 373 P CB 1.537 33.373 31.700 0.227 0.000 1.127 374 F N -0.829 119.142 119.950 0.035 0.000 2.575 374 F HA 0.458 4.984 4.527 -0.001 0.000 0.330 374 F C 0.183 176.032 175.800 0.083 0.000 1.056 374 F CA -1.108 56.932 58.000 0.068 0.000 0.964 374 F CB 1.714 40.788 39.000 0.123 0.000 1.258 374 F HN -0.079 nan 8.300 nan 0.000 0.484 375 V N 1.295 121.365 119.914 0.261 0.000 2.370 375 V HA 0.474 4.593 4.120 -0.001 0.000 0.279 375 V C -0.612 175.558 176.094 0.127 0.000 1.029 375 V CA -0.093 62.302 62.300 0.158 0.000 0.870 375 V CB 1.373 33.258 31.823 0.103 0.000 0.984 375 V HN 0.787 nan 8.190 nan 0.000 0.451 376 T N 6.815 121.429 114.554 0.100 0.000 2.928 376 T HA 0.549 4.899 4.350 -0.001 0.000 0.296 376 T C -0.558 174.168 174.700 0.042 0.000 1.000 376 T CA -0.419 61.710 62.100 0.048 0.000 0.989 376 T CB 1.202 70.091 68.868 0.035 0.000 1.005 376 T HN 0.300 nan 8.240 nan 0.000 0.442 377 L N 2.842 124.079 121.223 0.023 0.000 2.325 377 L HA 0.438 4.778 4.340 -0.001 0.000 0.279 377 L C 0.097 176.977 176.870 0.017 0.000 1.054 377 L CA -0.530 54.323 54.840 0.022 0.000 0.804 377 L CB 0.628 42.695 42.059 0.015 0.000 1.200 377 L HN 0.763 nan 8.230 nan 0.000 0.436 378 D N 1.881 122.294 120.400 0.021 0.000 2.947 378 D HA -0.193 4.447 4.640 -0.001 0.000 0.224 378 D C 1.139 177.453 176.300 0.024 0.000 1.132 378 D CA 0.654 54.665 54.000 0.017 0.000 0.801 378 D CB -0.739 40.065 40.800 0.007 0.000 1.097 378 D HN 0.633 nan 8.370 nan 0.000 0.431 379 M N -0.321 119.300 119.600 0.034 0.000 2.149 379 M HA -0.204 4.276 4.480 -0.001 0.000 0.261 379 M C 2.138 178.466 176.300 0.047 0.000 1.064 379 M CA 1.716 57.041 55.300 0.043 0.000 1.102 379 M CB -0.171 32.461 32.600 0.054 0.000 1.369 379 M HN -0.031 nan 8.290 nan 0.000 0.408 380 E N 0.806 121.031 120.200 0.043 0.000 2.153 380 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 380 E C 0.861 177.481 176.600 0.033 0.000 0.988 380 E CA 1.046 57.471 56.400 0.041 0.000 0.811 380 E CB -0.043 29.677 29.700 0.033 0.000 0.746 380 E HN 0.359 nan 8.360 nan 0.000 0.466 381 D N -1.218 119.196 120.400 0.022 0.000 2.338 381 D HA -0.035 4.605 4.640 -0.001 0.000 0.239 381 D C 0.345 176.656 176.300 0.018 0.000 1.095 381 D CA 0.259 54.264 54.000 0.009 0.000 0.888 381 D CB -0.130 40.667 40.800 -0.004 0.000 0.899 381 D HN 0.282 nan 8.370 nan 0.000 0.525 382 c N -0.075 118.552 118.600 0.045 0.000 3.070 382 c HA 0.339 4.909 4.570 -0.001 0.000 0.280 382 c C 1.676 175.826 174.090 0.101 0.000 1.264 382 c CA -0.764 55.607 56.329 0.069 0.000 1.690 382 c CB -0.490 42.075 42.510 0.092 0.000 2.049 382 c HN 0.238 nan 8.230 nan 0.000 0.636 383 G N -0.493 108.365 108.800 0.096 0.000 2.716 383 G HA2 0.308 4.268 3.960 -0.001 0.000 0.251 383 G HA3 0.308 4.268 3.960 -0.001 0.000 0.251 383 G C -1.031 173.969 174.900 0.167 0.000 1.224 383 G CA 0.108 45.290 45.100 0.136 0.000 0.891 383 G HN 0.503 nan 8.290 nan 0.000 0.561 384 Y N -0.742 119.604 120.300 0.077 0.000 2.468 384 Y HA 0.443 4.993 4.550 -0.000 0.000 0.342 384 Y C 0.729 176.660 175.900 0.052 0.000 1.021 384 Y CA -0.810 57.328 58.100 0.063 0.000 1.079 384 Y CB 2.079 40.617 38.460 0.131 0.000 1.226 384 Y HN 0.558 nan 8.280 nan 0.000 0.460 385 N N 3.452 122.018 118.700 -0.223 0.000 2.218 385 N HA 0.415 5.155 4.740 -0.001 0.000 0.224 385 N C -0.613 174.843 175.510 -0.089 0.000 1.248 385 N CA 0.865 53.889 53.050 -0.044 0.000 0.875 385 N CB 1.723 40.163 38.487 -0.079 0.000 1.165 385 N HN 0.583 nan 8.380 nan 0.000 0.485 386 I N 0.000 120.249 120.570 -0.535 0.000 2.984 386 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 386 I CA 0.000 nan 61.300 nan 0.000 1.566 386 I CB 0.000 nan 38.000 nan 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494