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 1sgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKPKS GTQGNYDDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQAcAXXX XXXXXXXXXS DATA SEQUENCE cINLDWDVIR DKTKTKIESL KEHGPIKNKM SESPNKTVSE EKAKQYLEEF DATA SEQUENCE HQTALEHPEL SELKTVTGTN PVFAGANYAA WAVNVAQVID SETADNLEKT DATA SEQUENCE TAALSILPGI GSVMGIADGA VHHNTEEIVA QSIALSSLMV AQAIPLVGEL DATA SEQUENCE VDIGFAAYNF VESIINLFQV VHNSYNRPAY SPGHKTQPFL HDGYAVSWNT DATA SEQUENCE VEDSIIRTGF QGESGHDIKI TAENTPLPIA GVLLPTIPGK LDVNKSKTHI DATA SEQUENCE SVNGRKIRMR cRAIDGDVTF cRPKSPVYVG NGVHANLHVA FHRSSSEKIH DATA SEQUENCE SNEISSDSIG VLGYQKTVDH TKVNSKLSLF FEIKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.925 174.900 0.041 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 A N -0.153 122.701 122.820 0.057 0.000 2.119 2 A HA 0.137 4.457 4.320 0.000 0.000 0.217 2 A C 1.419 179.027 177.584 0.041 0.000 1.153 2 A CA 1.877 53.953 52.037 0.065 0.000 0.692 2 A CB -0.058 19.024 19.000 0.137 0.000 0.799 2 A HN 0.536 nan 8.150 nan 0.000 0.458 3 D N -0.261 120.162 120.400 0.038 0.000 2.339 3 D HA -0.007 4.633 4.640 0.000 0.000 0.217 3 D C 0.251 176.566 176.300 0.026 0.000 1.050 3 D CA 0.191 54.209 54.000 0.030 0.000 0.856 3 D CB 0.054 40.872 40.800 0.029 0.000 0.922 3 D HN 0.394 nan 8.370 nan 0.000 0.518 4 D N 0.326 120.741 120.400 0.026 0.000 2.348 4 D HA -0.043 4.597 4.640 0.000 0.000 0.211 4 D C 2.038 178.352 176.300 0.025 0.000 0.998 4 D CA 0.479 54.493 54.000 0.025 0.000 0.873 4 D CB 1.184 41.999 40.800 0.025 0.000 0.925 4 D HN 0.218 nan 8.370 nan 0.000 0.524 5 V N -2.915 117.012 119.914 0.021 0.000 3.480 5 V HA 0.242 4.362 4.120 0.000 0.000 0.263 5 V C 0.578 176.677 176.094 0.009 0.000 1.442 5 V CA -0.243 62.068 62.300 0.019 0.000 1.053 5 V CB 0.791 32.623 31.823 0.015 0.000 0.846 5 V HN -0.246 nan 8.190 nan 0.000 0.440 6 V N 2.502 122.417 119.914 0.001 0.000 2.435 6 V HA 0.547 4.668 4.120 0.000 0.000 0.290 6 V C -0.895 175.208 176.094 0.015 0.000 1.030 6 V CA -0.105 62.192 62.300 -0.004 0.000 0.881 6 V CB 1.493 33.301 31.823 -0.023 0.000 0.983 6 V HN 0.421 nan 8.190 nan 0.000 0.445 7 D N 2.957 123.367 120.400 0.018 0.000 2.479 7 D HA 0.251 4.892 4.640 0.000 0.000 0.218 7 D C 1.130 177.451 176.300 0.036 0.000 1.131 7 D CA 0.051 54.069 54.000 0.030 0.000 0.916 7 D CB 1.388 42.209 40.800 0.035 0.000 1.022 7 D HN 0.448 nan 8.370 nan 0.000 0.515 8 S N 1.442 117.165 115.700 0.038 0.000 2.370 8 S HA -0.212 4.258 4.470 0.000 0.000 0.226 8 S C 2.061 176.700 174.600 0.065 0.000 1.033 8 S CA 1.449 59.677 58.200 0.046 0.000 1.011 8 S CB -0.221 63.005 63.200 0.042 0.000 0.852 8 S HN 0.686 nan 8.310 nan 0.000 0.457 9 S N 1.293 117.030 115.700 0.063 0.000 2.440 9 S HA -0.062 4.409 4.470 0.000 0.000 0.238 9 S C 1.344 176.011 174.600 0.112 0.000 1.010 9 S CA 0.881 59.126 58.200 0.075 0.000 0.972 9 S CB -0.209 63.026 63.200 0.058 0.000 0.774 9 S HN 0.245 nan 8.310 nan 0.000 0.501 10 K N 1.154 121.625 120.400 0.117 0.000 2.358 10 K HA 0.402 4.723 4.320 0.000 0.000 0.200 10 K C -0.079 176.646 176.600 0.207 0.000 1.030 10 K CA -0.013 56.380 56.287 0.176 0.000 1.097 10 K CB 0.515 33.093 32.500 0.129 0.000 0.862 10 K HN 0.315 nan 8.250 nan 0.000 0.534 11 S N 1.703 117.475 115.700 0.120 0.000 2.525 11 S HA 0.680 5.150 4.470 0.000 0.000 0.278 11 S C -0.284 174.387 174.600 0.119 0.000 1.234 11 S CA -0.672 57.521 58.200 -0.013 0.000 1.058 11 S CB 0.352 63.539 63.200 -0.021 0.000 0.983 11 S HN 0.259 nan 8.310 nan 0.000 0.495 12 F N -0.762 119.186 119.950 -0.003 0.000 2.741 12 F HA 0.727 5.254 4.527 0.000 0.000 0.311 12 F C -1.526 174.254 175.800 -0.034 0.000 1.149 12 F CA -1.372 56.624 58.000 -0.006 0.000 0.930 12 F CB 0.590 39.596 39.000 0.009 0.000 1.312 12 F HN 0.229 nan 8.300 nan 0.000 0.450 13 V N 3.160 123.226 119.914 0.254 0.000 2.435 13 V HA 0.618 4.738 4.120 0.000 0.000 0.290 13 V C -0.299 175.948 176.094 0.254 0.000 1.030 13 V CA -0.526 61.853 62.300 0.132 0.000 0.881 13 V CB 1.578 33.438 31.823 0.061 0.000 0.983 13 V HN 0.920 nan 8.190 nan 0.000 0.445 14 M N 3.744 123.470 119.600 0.211 0.000 2.457 14 M HA 0.575 5.055 4.480 0.000 0.000 0.300 14 M C -0.837 175.570 176.300 0.178 0.000 1.141 14 M CA -0.538 54.907 55.300 0.242 0.000 0.901 14 M CB 2.408 35.247 32.600 0.398 0.000 1.687 14 M HN 0.796 nan 8.290 nan 0.000 0.449 15 E N 2.959 123.246 120.200 0.144 0.000 2.216 15 E HA 0.277 4.627 4.350 0.000 0.000 0.279 15 E C -0.608 176.072 176.600 0.134 0.000 0.997 15 E CA -0.180 56.290 56.400 0.117 0.000 0.817 15 E CB 0.644 30.390 29.700 0.076 0.000 1.096 15 E HN 0.848 nan 8.360 nan 0.000 0.393 16 N N 2.591 121.373 118.700 0.136 0.000 2.754 16 N HA -0.259 4.482 4.740 0.000 0.000 0.248 16 N C -0.913 174.670 175.510 0.120 0.000 1.093 16 N CA 0.743 53.859 53.050 0.110 0.000 0.699 16 N CB -1.772 36.749 38.487 0.057 0.000 1.016 16 N HN 0.495 nan 8.380 nan 0.000 0.552 17 F N 1.787 121.781 119.950 0.073 0.000 2.571 17 F HA 0.257 4.784 4.527 0.000 0.000 0.384 17 F C 0.877 176.670 175.800 -0.012 0.000 1.058 17 F CA -0.346 57.688 58.000 0.057 0.000 1.200 17 F CB 0.336 39.389 39.000 0.088 0.000 1.077 17 F HN 0.173 nan 8.300 nan 0.000 0.558 18 S N 4.000 119.181 115.700 -0.865 0.000 2.634 18 S HA 0.943 5.413 4.470 0.000 0.000 0.296 18 S C -0.710 173.286 174.600 -1.006 0.000 1.104 18 S CA -0.163 57.509 58.200 -0.881 0.000 0.920 18 S CB 1.730 64.636 63.200 -0.491 0.000 1.111 18 S HN 1.002 nan 8.310 nan 0.000 0.493 19 S N -0.244 114.971 115.700 -0.807 0.000 2.752 19 S HA 0.743 5.214 4.470 0.000 0.000 0.284 19 S C -1.972 172.249 174.600 -0.630 0.000 1.189 19 S CA -0.901 56.967 58.200 -0.553 0.000 0.835 19 S CB 0.152 63.190 63.200 -0.271 0.000 1.192 19 S HN 0.753 nan 8.310 nan 0.000 0.506 20 Y N -0.276 120.049 120.300 0.042 0.000 2.549 20 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 20 Y C -0.085 175.907 175.900 0.153 0.000 1.053 20 Y CA -0.578 57.565 58.100 0.070 0.000 1.105 20 Y CB 1.671 40.146 38.460 0.025 0.000 1.258 20 Y HN 0.996 nan 8.280 nan 0.000 0.478 21 H N -0.028 119.175 119.070 0.221 0.000 3.018 21 H HA 0.518 5.074 4.556 0.000 0.000 0.334 21 H C -0.309 175.136 175.328 0.194 0.000 0.983 21 H CA -0.732 55.415 56.048 0.165 0.000 1.363 21 H CB 1.095 30.974 29.762 0.195 0.000 1.668 21 H HN 0.894 nan 8.280 nan 0.000 0.513 22 G N 3.221 111.887 108.800 -0.224 0.000 2.398 22 G HA2 0.408 4.368 3.960 0.000 0.000 0.246 22 G HA3 0.408 4.368 3.960 0.000 0.000 0.246 22 G C -0.656 174.163 174.900 -0.134 0.000 1.289 22 G CA -0.165 44.903 45.100 -0.053 0.000 0.869 22 G HN 0.614 nan 8.290 nan 0.000 0.543 23 T N 3.125 117.728 114.554 0.081 0.000 2.861 23 T HA 0.376 4.726 4.350 0.000 0.000 0.287 23 T C -0.101 174.707 174.700 0.180 0.000 1.003 23 T CA -0.907 61.293 62.100 0.167 0.000 0.977 23 T CB 1.854 70.859 68.868 0.228 0.000 0.996 23 T HN 0.363 nan 8.240 nan 0.000 0.448 24 K N 3.274 123.798 120.400 0.207 0.000 2.295 24 K HA 0.271 4.591 4.320 0.000 0.000 0.270 24 K C -2.440 174.330 176.600 0.282 0.000 1.011 24 K CA -2.390 54.036 56.287 0.231 0.000 0.953 24 K CB 0.198 32.833 32.500 0.225 0.000 0.956 24 K HN 0.356 nan 8.250 nan 0.000 0.477 25 P HA -0.021 nan 4.420 nan 0.000 0.267 25 P C 0.579 177.943 177.300 0.107 0.000 1.209 25 P CA 0.606 63.789 63.100 0.139 0.000 0.763 25 P CB 0.517 32.280 31.700 0.105 0.000 0.816 26 G N 3.201 111.993 108.800 -0.012 0.000 2.352 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.204 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.204 26 G C 0.290 174.897 174.900 -0.488 0.000 1.004 26 G CA -0.347 44.590 45.100 -0.271 0.000 0.648 26 G HN 0.466 nan 8.290 nan 0.000 0.491 27 Y N 0.896 121.230 120.300 0.058 0.000 2.507 27 Y HA 0.468 5.018 4.550 0.000 0.000 0.254 27 Y C 2.314 178.253 175.900 0.066 0.000 1.171 27 Y CA 0.403 58.543 58.100 0.067 0.000 1.238 27 Y CB 0.534 39.052 38.460 0.096 0.000 1.148 27 Y HN 0.158 nan 8.280 nan 0.000 0.525 28 V N 0.152 120.143 119.914 0.128 0.000 2.407 28 V HA -0.242 3.878 4.120 0.000 0.000 0.248 28 V C 1.335 177.462 176.094 0.055 0.000 1.055 28 V CA 2.175 64.527 62.300 0.086 0.000 1.049 28 V CB -0.135 31.705 31.823 0.029 0.000 0.662 28 V HN 0.397 nan 8.190 nan 0.000 0.455 29 D N -0.744 119.674 120.400 0.029 0.000 2.355 29 D HA -0.010 4.630 4.640 0.000 0.000 0.206 29 D C 2.359 178.673 176.300 0.024 0.000 1.010 29 D CA 1.236 55.245 54.000 0.014 0.000 0.875 29 D CB 0.120 40.915 40.800 -0.008 0.000 0.966 29 D HN 0.565 nan 8.370 nan 0.000 0.512 30 S N 0.831 116.555 115.700 0.040 0.000 2.357 30 S HA -0.079 4.391 4.470 0.000 0.000 0.221 30 S C 2.122 176.767 174.600 0.075 0.000 1.031 30 S CA 0.227 58.459 58.200 0.054 0.000 0.982 30 S CB -0.516 62.727 63.200 0.072 0.000 0.853 30 S HN 0.242 nan 8.310 nan 0.000 0.458 31 I N 1.552 122.193 120.570 0.118 0.000 2.361 31 I HA -0.213 3.957 4.170 0.000 0.000 0.251 31 I C 2.505 178.646 176.117 0.039 0.000 1.133 31 I CA 1.402 62.760 61.300 0.097 0.000 1.413 31 I CB -0.273 37.825 38.000 0.162 0.000 1.073 31 I HN 0.420 nan 8.210 nan 0.000 0.424 32 Q N 0.393 120.215 119.800 0.037 0.000 2.364 32 Q HA -0.191 4.149 4.340 0.000 0.000 0.209 32 Q C 1.649 177.645 176.000 -0.007 0.000 0.977 32 Q CA 0.968 56.776 55.803 0.009 0.000 0.885 32 Q CB -0.028 28.714 28.738 0.007 0.000 0.941 32 Q HN 0.517 nan 8.270 nan 0.000 0.464 33 K N 0.051 120.451 120.400 0.001 0.000 2.525 33 K HA 0.080 4.400 4.320 0.000 0.000 0.192 33 K C 0.420 177.008 176.600 -0.019 0.000 1.029 33 K CA 0.549 56.833 56.287 -0.006 0.000 1.029 33 K CB 0.450 32.951 32.500 0.002 0.000 0.814 33 K HN 0.211 nan 8.250 nan 0.000 0.503 34 G N 1.100 109.880 108.800 -0.034 0.000 2.348 34 G HA2 -0.013 3.947 3.960 0.000 0.000 0.606 34 G HA3 -0.013 3.947 3.960 0.000 0.000 0.606 34 G C -1.355 173.488 174.900 -0.095 0.000 1.466 34 G CA -1.084 43.978 45.100 -0.063 0.000 0.950 34 G HN -0.047 nan 8.290 nan 0.000 0.657 35 I N 1.632 122.102 120.570 -0.167 0.000 2.325 35 I HA 0.432 4.602 4.170 0.000 0.000 0.291 35 I C 0.453 176.505 176.117 -0.108 0.000 1.019 35 I CA -0.144 60.999 61.300 -0.261 0.000 1.302 35 I CB 0.547 38.175 38.000 -0.620 0.000 1.401 35 I HN 0.750 nan 8.210 nan 0.000 0.485 36 Q N 4.558 124.340 119.800 -0.029 0.000 2.377 36 Q HA 0.443 4.783 4.340 0.000 0.000 0.279 36 Q C -0.786 175.086 176.000 -0.213 0.000 1.049 36 Q CA -1.065 54.722 55.803 -0.026 0.000 0.825 36 Q CB 2.260 30.962 28.738 -0.060 0.000 1.401 36 Q HN 0.379 nan 8.270 nan 0.000 0.404 37 K N 3.091 123.187 120.400 -0.507 0.000 2.430 37 K HA 0.106 4.426 4.320 0.000 0.000 0.280 37 K C -1.853 174.337 176.600 -0.683 0.000 1.063 37 K CA -1.062 54.457 56.287 -1.281 0.000 1.071 37 K CB 0.291 32.057 32.500 -1.225 0.000 0.899 37 K HN 0.508 nan 8.250 nan 0.000 0.473 38 P HA -0.026 nan 4.420 nan 0.000 0.266 38 P C -0.775 176.382 177.300 -0.237 0.000 1.195 38 P CA 0.157 63.090 63.100 -0.278 0.000 0.768 38 P CB 0.753 32.344 31.700 -0.181 0.000 0.838 39 K N 0.158 120.473 120.400 -0.142 0.000 2.393 39 K HA 0.126 4.447 4.320 0.000 0.000 0.193 39 K C 1.020 177.578 176.600 -0.070 0.000 1.026 39 K CA 0.235 56.458 56.287 -0.106 0.000 1.064 39 K CB 0.322 32.777 32.500 -0.075 0.000 0.833 39 K HN 0.336 nan 8.250 nan 0.000 0.521 40 S N -0.191 115.473 115.700 -0.060 0.000 2.542 40 S HA 0.663 5.133 4.470 0.000 0.000 0.293 40 S C -0.299 174.283 174.600 -0.031 0.000 1.089 40 S CA 0.019 58.200 58.200 -0.032 0.000 0.961 40 S CB 1.376 64.569 63.200 -0.012 0.000 1.062 40 S HN 0.481 nan 8.310 nan 0.000 0.483 41 G N 1.930 110.723 108.800 -0.012 0.000 2.757 41 G HA2 -0.198 3.762 3.960 0.000 0.000 0.638 41 G HA3 -0.198 3.762 3.960 0.000 0.000 0.638 41 G C 0.568 175.476 174.900 0.013 0.000 1.344 41 G CA 0.248 45.350 45.100 0.003 0.000 0.855 41 G HN 1.608 nan 8.290 nan 0.000 0.537 42 T N -2.672 111.906 114.554 0.039 0.000 3.051 42 T HA 0.128 4.478 4.350 0.000 0.000 0.269 42 T C 1.242 176.008 174.700 0.110 0.000 1.127 42 T CA 1.697 63.836 62.100 0.064 0.000 1.107 42 T CB -0.214 68.701 68.868 0.079 0.000 0.898 42 T HN 1.583 nan 8.240 nan 0.000 0.517 43 Q N 0.262 120.139 119.800 0.129 0.000 2.468 43 Q HA -0.209 4.132 4.340 0.000 0.000 0.289 43 Q C 1.133 177.478 176.000 0.575 0.000 1.299 43 Q CA 0.440 56.407 55.803 0.273 0.000 0.838 43 Q CB -1.940 26.843 28.738 0.075 0.000 1.195 43 Q HN 0.928 nan 8.270 nan 0.000 0.456 44 G N -0.999 108.015 108.800 0.356 0.000 2.376 44 G HA2 -0.250 3.710 3.960 0.000 0.000 0.208 44 G HA3 -0.250 3.710 3.960 0.000 0.000 0.208 44 G C -0.020 174.909 174.900 0.049 0.000 1.032 44 G CA 0.019 45.250 45.100 0.218 0.000 0.641 44 G HN 0.397 nan 8.290 nan 0.000 0.503 45 N N -1.870 116.923 118.700 0.155 0.000 2.859 45 N HA 0.303 5.043 4.740 0.000 0.000 0.250 45 N C 0.283 175.889 175.510 0.161 0.000 1.341 45 N CA 0.007 53.145 53.050 0.146 0.000 0.881 45 N CB 1.136 39.779 38.487 0.261 0.000 1.516 45 N HN 0.142 nan 8.380 nan 0.000 0.503 46 Y N 1.075 121.416 120.300 0.068 0.000 2.263 46 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 46 Y C 0.523 176.476 175.900 0.089 0.000 1.130 46 Y CA 1.290 59.426 58.100 0.060 0.000 1.179 46 Y CB 0.073 38.556 38.460 0.037 0.000 0.998 46 Y HN 0.425 nan 8.280 nan 0.000 0.532 47 D N 0.860 121.330 120.400 0.117 0.000 2.277 47 D HA 0.011 4.651 4.640 0.000 0.000 0.249 47 D C 0.342 176.679 176.300 0.063 0.000 1.134 47 D CA 0.024 54.072 54.000 0.080 0.000 0.863 47 D CB 1.095 42.106 40.800 0.352 0.000 1.143 47 D HN 0.285 nan 8.370 nan 0.000 0.458 48 D N 2.407 122.782 120.400 -0.042 0.000 2.149 48 D HA -0.167 4.474 4.640 0.000 0.000 0.198 48 D C 1.112 177.390 176.300 -0.037 0.000 0.990 48 D CA 0.949 54.932 54.000 -0.029 0.000 0.839 48 D CB 0.217 40.980 40.800 -0.062 0.000 0.948 48 D HN 0.533 nan 8.370 nan 0.000 0.460 49 D N -0.966 119.362 120.400 -0.121 0.000 2.182 49 D HA -0.148 4.493 4.640 0.000 0.000 0.201 49 D C 1.143 177.185 176.300 -0.430 0.000 0.986 49 D CA 0.751 54.542 54.000 -0.348 0.000 0.847 49 D CB -0.175 40.287 40.800 -0.563 0.000 0.942 49 D HN 0.457 nan 8.370 nan 0.000 0.467 50 W N 1.082 122.414 121.300 0.053 0.000 3.123 50 W HA 0.185 4.845 4.660 0.000 0.000 0.383 50 W C 0.348 176.967 176.519 0.166 0.000 1.102 50 W CA -0.699 56.703 57.345 0.094 0.000 1.865 50 W CB 0.458 29.994 29.460 0.127 0.000 1.111 50 W HN -0.395 nan 8.180 nan 0.000 0.621 51 K N 1.291 121.876 120.400 0.308 0.000 2.412 51 K HA 0.465 4.785 4.320 0.000 0.000 0.281 51 K C 0.510 177.279 176.600 0.282 0.000 1.027 51 K CA 0.335 56.839 56.287 0.362 0.000 0.989 51 K CB 0.551 33.253 32.500 0.337 0.000 0.935 51 K HN 0.091 nan 8.250 nan 0.000 0.475 52 G N 1.955 110.870 108.800 0.192 0.000 2.356 52 G HA2 0.197 4.157 3.960 0.000 0.000 0.294 52 G HA3 0.197 4.157 3.960 0.000 0.000 0.294 52 G C -2.106 172.383 174.900 -0.685 0.000 1.423 52 G CA -1.007 43.778 45.100 -0.525 0.000 0.806 52 G HN 0.389 nan 8.290 nan 0.000 0.527 53 F N 1.124 120.321 119.950 -1.254 0.000 2.420 53 F HA 0.739 5.266 4.527 0.000 0.000 0.352 53 F C -0.885 174.782 175.800 -0.222 0.000 1.108 53 F CA -1.015 56.472 58.000 -0.855 0.000 1.162 53 F CB 0.610 39.075 39.000 -0.892 0.000 1.118 53 F HN 0.350 nan 8.300 nan 0.000 0.510 54 Y N 3.783 123.609 120.300 -0.791 0.000 2.360 54 Y HA 0.540 5.090 4.550 0.001 0.000 0.337 54 Y C 0.131 175.752 175.900 -0.464 0.000 1.039 54 Y CA -0.758 57.071 58.100 -0.452 0.000 1.109 54 Y CB 1.677 39.991 38.460 -0.243 0.000 1.201 54 Y HN 0.645 nan 8.280 nan 0.000 0.458 55 S N 0.384 116.073 115.700 -0.019 0.000 2.651 55 S HA 0.821 5.292 4.470 0.000 0.000 0.279 55 S C -0.805 173.981 174.600 0.311 0.000 1.148 55 S CA -0.910 57.377 58.200 0.145 0.000 0.837 55 S CB 2.325 65.609 63.200 0.139 0.000 1.138 55 S HN 0.561 nan 8.310 nan 0.000 0.478 56 T N -0.381 114.367 114.554 0.322 0.000 2.903 56 T HA 0.420 4.770 4.350 0.000 0.000 0.299 56 T C -0.226 174.684 174.700 0.352 0.000 1.093 56 T CA -0.371 61.861 62.100 0.220 0.000 1.002 56 T CB 1.442 70.313 68.868 0.006 0.000 1.127 56 T HN 0.767 nan 8.240 nan 0.000 0.488 57 D N 2.089 122.665 120.400 0.294 0.000 2.347 57 D HA -0.036 4.604 4.640 0.000 0.000 0.215 57 D C 0.415 176.868 176.300 0.256 0.000 0.976 57 D CA 0.315 54.554 54.000 0.398 0.000 0.884 57 D CB -0.014 41.001 40.800 0.359 0.000 0.915 57 D HN 0.366 nan 8.370 nan 0.000 0.526 58 N N 1.144 119.869 118.700 0.041 0.000 2.444 58 N HA 0.038 4.779 4.740 0.000 0.000 0.262 58 N C 1.039 176.367 175.510 -0.304 0.000 0.974 58 N CA -0.302 52.657 53.050 -0.152 0.000 0.933 58 N CB 1.521 39.879 38.487 -0.215 0.000 1.137 58 N HN 0.159 nan 8.380 nan 0.000 0.498 59 K N 2.885 122.834 120.400 -0.753 0.000 2.211 59 K HA -0.117 4.204 4.320 0.000 0.000 0.203 59 K C 0.556 176.850 176.600 -0.510 0.000 1.050 59 K CA 1.239 56.979 56.287 -0.911 0.000 0.945 59 K CB -0.159 31.459 32.500 -1.470 0.000 0.732 59 K HN 0.412 nan 8.250 nan 0.000 0.451 60 Y N 2.227 122.382 120.300 -0.242 0.000 2.395 60 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 60 Y C 1.780 177.585 175.900 -0.159 0.000 1.123 60 Y CA 0.717 58.701 58.100 -0.192 0.000 1.227 60 Y CB -0.235 38.066 38.460 -0.264 0.000 1.012 60 Y HN 0.125 nan 8.280 nan 0.000 0.552 61 D N -0.310 120.020 120.400 -0.118 0.000 2.194 61 D HA -0.055 4.586 4.640 0.000 0.000 0.204 61 D C 2.241 178.462 176.300 -0.132 0.000 0.964 61 D CA 1.147 55.022 54.000 -0.208 0.000 0.846 61 D CB -0.201 40.267 40.800 -0.553 0.000 0.962 61 D HN 0.317 nan 8.370 nan 0.000 0.490 62 A N 1.279 124.087 122.820 -0.020 0.000 1.930 62 A HA -0.025 4.296 4.320 0.000 0.000 0.217 62 A C 2.328 179.976 177.584 0.106 0.000 1.175 62 A CA 1.852 53.965 52.037 0.128 0.000 0.627 62 A CB -0.559 18.527 19.000 0.144 0.000 0.815 62 A HN 0.214 nan 8.150 nan 0.000 0.443 63 A N -0.396 122.495 122.820 0.119 0.000 1.978 63 A HA 0.085 4.405 4.320 0.000 0.000 0.220 63 A C 2.268 179.832 177.584 -0.034 0.000 1.170 63 A CA 1.771 53.929 52.037 0.202 0.000 0.636 63 A CB -1.257 17.984 19.000 0.402 0.000 0.810 63 A HN 0.804 nan 8.150 nan 0.000 0.448 64 G N -2.683 105.996 108.800 -0.202 0.000 2.625 64 G HA2 -0.006 3.954 3.960 0.000 0.000 0.214 64 G HA3 -0.006 3.954 3.960 0.000 0.000 0.214 64 G C 0.764 175.468 174.900 -0.327 0.000 1.132 64 G CA 0.695 45.584 45.100 -0.351 0.000 0.782 64 G HN 0.560 nan 8.290 nan 0.000 0.538 65 Y N 0.397 120.701 120.300 0.007 0.000 2.636 65 Y HA 0.219 4.769 4.550 0.000 0.000 0.260 65 Y C 2.040 177.935 175.900 -0.008 0.000 1.177 65 Y CA -0.555 57.539 58.100 -0.010 0.000 1.209 65 Y CB 0.325 38.769 38.460 -0.028 0.000 1.166 65 Y HN 0.213 nan 8.280 nan 0.000 0.531 66 S N -2.099 113.679 115.700 0.131 0.000 2.540 66 S HA 0.190 4.661 4.470 0.000 0.000 0.218 66 S C 0.320 174.984 174.600 0.108 0.000 0.977 66 S CA -0.232 58.054 58.200 0.143 0.000 0.918 66 S CB -0.493 62.852 63.200 0.241 0.000 0.806 66 S HN -0.054 nan 8.310 nan 0.000 0.496 67 V N 3.229 123.178 119.914 0.058 0.000 2.686 67 V HA 0.203 4.323 4.120 0.000 0.000 0.295 67 V C 0.471 176.603 176.094 0.064 0.000 1.055 67 V CA -0.684 61.639 62.300 0.037 0.000 1.050 67 V CB 0.721 32.540 31.823 -0.006 0.000 0.984 67 V HN 0.442 nan 8.190 nan 0.000 0.482 68 D N 3.920 124.358 120.400 0.065 0.000 2.581 68 D HA -0.111 4.529 4.640 0.000 0.000 0.238 68 D C 1.215 177.552 176.300 0.063 0.000 1.145 68 D CA 0.531 54.576 54.000 0.075 0.000 0.866 68 D CB 0.452 41.291 40.800 0.065 0.000 1.151 68 D HN 0.475 nan 8.370 nan 0.000 0.500 69 N N 3.122 121.863 118.700 0.069 0.000 2.205 69 N HA -0.158 4.582 4.740 0.000 0.000 0.186 69 N C 1.104 176.641 175.510 0.045 0.000 1.015 69 N CA 0.924 54.006 53.050 0.053 0.000 0.862 69 N CB 0.105 38.622 38.487 0.050 0.000 0.986 69 N HN 0.638 nan 8.380 nan 0.000 0.429 70 E N 0.029 120.259 120.200 0.049 0.000 2.299 70 E HA 0.024 4.374 4.350 0.000 0.000 0.193 70 E C -0.024 176.598 176.600 0.035 0.000 0.998 70 E CA 0.512 56.937 56.400 0.041 0.000 0.851 70 E CB -0.112 29.614 29.700 0.043 0.000 0.795 70 E HN 0.351 nan 8.360 nan 0.000 0.492 71 N N 2.031 120.753 118.700 0.037 0.000 2.791 71 N HA 0.126 4.866 4.740 0.000 0.000 0.265 71 N C -2.133 173.394 175.510 0.028 0.000 1.580 71 N CA -1.018 52.050 53.050 0.030 0.000 0.809 71 N CB 1.857 40.361 38.487 0.030 0.000 1.178 71 N HN -0.022 nan 8.380 nan 0.000 0.499 72 P HA -0.144 nan 4.420 nan 0.000 0.216 72 P C 1.564 178.876 177.300 0.019 0.000 1.153 72 P CA 0.892 64.008 63.100 0.026 0.000 0.848 72 P CB 0.650 32.367 31.700 0.028 0.000 0.787 73 L N 0.330 121.563 121.223 0.017 0.000 1.973 73 L HA -0.099 4.241 4.340 0.000 0.000 0.208 73 L C 2.502 179.377 176.870 0.008 0.000 1.073 73 L CA 2.508 57.356 54.840 0.013 0.000 0.746 73 L CB -1.390 40.675 42.059 0.010 0.000 0.891 73 L HN 0.116 nan 8.230 nan 0.000 0.433 74 S N -0.907 114.795 115.700 0.003 0.000 2.554 74 S HA 0.221 4.691 4.470 0.000 0.000 0.226 74 S C 0.863 175.463 174.600 -0.001 0.000 0.980 74 S CA -0.176 58.019 58.200 -0.008 0.000 0.939 74 S CB -0.151 63.036 63.200 -0.021 0.000 0.832 74 S HN 0.289 nan 8.310 nan 0.000 0.486 75 G N 1.791 110.596 108.800 0.009 0.000 2.684 75 G HA2 0.381 4.341 3.960 0.000 0.000 0.255 75 G HA3 0.381 4.341 3.960 0.000 0.000 0.255 75 G C -0.195 174.712 174.900 0.011 0.000 1.219 75 G CA -0.635 44.475 45.100 0.017 0.000 0.901 75 G HN 0.181 nan 8.290 nan 0.000 0.548 76 K N -0.476 119.940 120.400 0.026 0.000 2.219 76 K HA 0.488 4.809 4.320 0.000 0.000 0.258 76 K C 0.304 176.926 176.600 0.036 0.000 1.008 76 K CA -0.171 56.134 56.287 0.030 0.000 0.928 76 K CB 1.294 33.824 32.500 0.050 0.000 0.983 76 K HN 0.532 nan 8.250 nan 0.000 0.484 77 A N 1.027 123.869 122.820 0.036 0.000 2.324 77 A HA 0.597 4.917 4.320 0.000 0.000 0.330 77 A C 0.978 178.706 177.584 0.240 0.000 1.165 77 A CA -0.106 51.975 52.037 0.074 0.000 0.813 77 A CB 1.205 20.125 19.000 -0.134 0.000 1.197 77 A HN 0.668 nan 8.150 nan 0.000 0.484 78 G N 1.223 110.178 108.800 0.257 0.000 2.670 78 G HA2 0.463 4.423 3.960 0.000 0.000 0.215 78 G HA3 0.463 4.423 3.960 0.000 0.000 0.215 78 G C 0.672 175.671 174.900 0.165 0.000 1.359 78 G CA 0.841 46.064 45.100 0.205 0.000 0.897 78 G HN 1.711 nan 8.290 nan 0.000 0.552 79 G N -2.395 106.447 108.800 0.070 0.000 2.490 79 G HA2 0.484 4.444 3.960 0.000 0.000 0.308 79 G HA3 0.484 4.444 3.960 0.000 0.000 0.308 79 G C -2.171 172.630 174.900 -0.165 0.000 1.286 79 G CA 0.032 44.917 45.100 -0.358 0.000 0.825 79 G HN 0.749 nan 8.290 nan 0.000 0.479 80 V N 0.058 119.807 119.914 -0.275 0.000 2.789 80 V HA 0.766 4.886 4.120 0.000 0.000 0.311 80 V C -0.079 176.020 176.094 0.008 0.000 1.073 80 V CA -0.621 61.651 62.300 -0.046 0.000 0.921 80 V CB 1.488 33.290 31.823 -0.036 0.000 1.009 80 V HN 1.381 nan 8.190 nan 0.000 0.426 81 V N 1.126 121.121 119.914 0.135 0.000 2.914 81 V HA 0.732 4.852 4.120 0.000 0.000 0.314 81 V C -0.678 175.501 176.094 0.142 0.000 1.084 81 V CA -1.073 61.298 62.300 0.118 0.000 0.963 81 V CB 1.938 33.829 31.823 0.113 0.000 1.025 81 V HN 0.878 nan 8.190 nan 0.000 0.432 82 K N 2.581 122.999 120.400 0.029 0.000 2.265 82 K HA 0.720 5.041 4.320 0.000 0.000 0.267 82 K C -0.735 175.758 176.600 -0.178 0.000 0.994 82 K CA -0.619 55.560 56.287 -0.179 0.000 0.860 82 K CB 1.752 34.117 32.500 -0.226 0.000 1.099 82 K HN 1.112 nan 8.250 nan 0.000 0.448 83 V N 0.978 120.752 119.914 -0.234 0.000 2.435 83 V HA 0.613 4.733 4.120 0.000 0.000 0.290 83 V C -0.673 175.203 176.094 -0.363 0.000 1.030 83 V CA -0.338 61.820 62.300 -0.238 0.000 0.881 83 V CB 1.499 33.221 31.823 -0.167 0.000 0.983 83 V HN 0.739 nan 8.190 nan 0.000 0.445 84 T N 4.653 119.024 114.554 -0.306 0.000 2.863 84 T HA 0.613 4.964 4.350 0.000 0.000 0.285 84 T C -1.344 173.251 174.700 -0.173 0.000 1.009 84 T CA -0.112 61.831 62.100 -0.262 0.000 0.989 84 T CB 1.392 70.168 68.868 -0.154 0.000 1.004 84 T HN 0.626 nan 8.240 nan 0.000 0.455 85 Y N 3.822 124.093 120.300 -0.049 0.000 2.369 85 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 85 Y C -1.962 173.953 175.900 0.025 0.000 0.961 85 Y CA -2.611 55.501 58.100 0.020 0.000 1.186 85 Y CB 1.035 39.560 38.460 0.109 0.000 1.139 85 Y HN 0.365 nan 8.280 nan 0.000 0.494 86 P HA 0.204 nan 4.420 nan 0.000 0.269 86 P C 0.604 177.961 177.300 0.095 0.000 1.215 86 P CA 0.696 63.858 63.100 0.102 0.000 0.780 86 P CB 1.288 33.030 31.700 0.069 0.000 0.898 87 G N 1.606 110.448 108.800 0.069 0.000 2.553 87 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 87 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 87 G C -0.917 174.018 174.900 0.060 0.000 1.277 87 G CA -0.405 44.725 45.100 0.051 0.000 0.910 87 G HN 0.587 nan 8.290 nan 0.000 0.576 88 L N 0.843 122.083 121.223 0.029 0.000 2.289 88 L HA 0.627 4.967 4.340 0.000 0.000 0.285 88 L C 0.287 177.137 176.870 -0.033 0.000 1.049 88 L CA -0.534 54.319 54.840 0.020 0.000 0.804 88 L CB 1.745 43.810 42.059 0.010 0.000 1.195 88 L HN 0.650 nan 8.230 nan 0.000 0.428 89 T N 1.753 116.287 114.554 -0.034 0.000 2.876 89 T HA 0.328 4.678 4.350 0.000 0.000 0.289 89 T C -0.584 173.997 174.700 -0.198 0.000 1.014 89 T CA -0.723 61.282 62.100 -0.158 0.000 0.986 89 T CB 2.157 70.946 68.868 -0.132 0.000 1.021 89 T HN 0.274 nan 8.240 nan 0.000 0.458 90 K N 2.729 122.989 120.400 -0.234 0.000 2.281 90 K HA 0.491 4.811 4.320 0.000 0.000 0.272 90 K C -1.059 175.314 176.600 -0.378 0.000 1.048 90 K CA -0.585 55.556 56.287 -0.245 0.000 0.898 90 K CB 0.302 32.727 32.500 -0.126 0.000 1.128 90 K HN 0.345 nan 8.250 nan 0.000 0.460 91 V N 6.379 125.915 119.914 -0.629 0.000 2.372 91 V HA 0.226 4.347 4.120 0.000 0.000 0.261 91 V C -0.366 175.448 176.094 -0.468 0.000 1.055 91 V CA -0.782 61.111 62.300 -0.678 0.000 0.930 91 V CB 0.523 31.698 31.823 -1.079 0.000 1.031 91 V HN 0.628 nan 8.190 nan 0.000 0.479 92 L N 6.146 127.232 121.223 -0.229 0.000 2.255 92 L HA 0.686 5.026 4.340 0.000 0.000 0.289 92 L C 0.609 177.430 176.870 -0.081 0.000 1.046 92 L CA 0.038 54.802 54.840 -0.126 0.000 0.816 92 L CB 0.811 42.837 42.059 -0.055 0.000 1.197 92 L HN 0.665 nan 8.230 nan 0.000 0.427 93 A N 6.470 129.249 122.820 -0.067 0.000 2.362 93 A HA 0.569 4.889 4.320 0.000 0.000 0.276 93 A C -0.516 177.067 177.584 -0.002 0.000 1.153 93 A CA -0.397 51.629 52.037 -0.018 0.000 0.813 93 A CB -0.032 18.976 19.000 0.013 0.000 1.081 93 A HN 0.736 nan 8.150 nan 0.000 0.507 94 L N 2.693 123.922 121.223 0.010 0.000 2.309 94 L HA 0.356 4.697 4.340 0.000 0.000 0.282 94 L C 1.057 177.941 176.870 0.023 0.000 1.036 94 L CA -0.437 54.416 54.840 0.023 0.000 0.806 94 L CB 1.671 43.761 42.059 0.052 0.000 1.220 94 L HN 0.820 nan 8.230 nan 0.000 0.429 95 K N 1.348 121.764 120.400 0.026 0.000 2.426 95 K HA 0.226 4.546 4.320 0.000 0.000 0.193 95 K C -0.317 176.300 176.600 0.028 0.000 1.028 95 K CA 0.283 56.585 56.287 0.026 0.000 1.047 95 K CB 0.668 33.184 32.500 0.026 0.000 0.821 95 K HN 0.307 nan 8.250 nan 0.000 0.513 96 V N 1.785 121.722 119.914 0.039 0.000 3.012 96 V HA 0.036 4.157 4.120 0.000 0.000 0.307 96 V C -1.151 174.987 176.094 0.073 0.000 1.166 96 V CA -0.795 61.534 62.300 0.048 0.000 0.974 96 V CB 2.215 34.074 31.823 0.060 0.000 1.040 96 V HN 0.257 nan 8.190 nan 0.000 0.428 97 D N 2.241 122.665 120.400 0.041 0.000 2.501 97 D HA 0.059 4.699 4.640 0.000 0.000 0.226 97 D C -0.068 176.341 176.300 0.182 0.000 1.198 97 D CA -0.203 53.787 54.000 -0.016 0.000 0.830 97 D CB 0.290 40.947 40.800 -0.237 0.000 1.014 97 D HN 0.354 nan 8.370 nan 0.000 0.496 98 N N 0.919 119.780 118.700 0.268 0.000 2.457 98 N HA 0.275 5.015 4.740 0.000 0.000 0.250 98 N C 0.840 176.553 175.510 0.338 0.000 0.982 98 N CA -0.146 53.083 53.050 0.298 0.000 0.941 98 N CB 1.772 40.351 38.487 0.154 0.000 1.120 98 N HN 0.072 nan 8.380 nan 0.000 0.505 99 A N 4.054 127.105 122.820 0.386 0.000 1.933 99 A HA -0.111 4.209 4.320 0.000 0.000 0.218 99 A C 1.731 179.288 177.584 -0.045 0.000 1.175 99 A CA 1.143 53.160 52.037 -0.034 0.000 0.628 99 A CB -0.128 18.618 19.000 -0.423 0.000 0.814 99 A HN 0.713 nan 8.150 nan 0.000 0.444 100 E N -0.252 119.962 120.200 0.024 0.000 2.072 100 E HA -0.105 4.245 4.350 0.000 0.000 0.191 100 E C 2.143 178.754 176.600 0.019 0.000 0.985 100 E CA 1.670 58.075 56.400 0.009 0.000 0.801 100 E CB -0.872 28.845 29.700 0.028 0.000 0.750 100 E HN 0.618 nan 8.360 nan 0.000 0.452 101 T N 2.125 116.707 114.554 0.045 0.000 2.674 101 T HA -0.087 4.263 4.350 0.000 0.000 0.265 101 T C 2.203 176.922 174.700 0.031 0.000 1.039 101 T CA 1.082 63.208 62.100 0.043 0.000 1.150 101 T CB -0.316 68.587 68.868 0.057 0.000 0.864 101 T HN 0.103 nan 8.240 nan 0.000 0.427 102 I N 0.885 121.476 120.570 0.035 0.000 2.194 102 I HA -0.237 3.933 4.170 0.000 0.000 0.246 102 I C 2.586 178.695 176.117 -0.013 0.000 1.093 102 I CA 1.489 62.795 61.300 0.010 0.000 1.355 102 I CB -0.387 37.617 38.000 0.006 0.000 1.046 102 I HN 0.209 nan 8.210 nan 0.000 0.413 103 K N 0.677 121.059 120.400 -0.030 0.000 2.057 103 K HA -0.196 4.125 4.320 0.000 0.000 0.206 103 K C 2.185 178.792 176.600 0.012 0.000 1.050 103 K CA 1.190 57.465 56.287 -0.020 0.000 0.935 103 K CB -0.098 32.371 32.500 -0.051 0.000 0.715 103 K HN 0.222 nan 8.250 nan 0.000 0.439 104 K N 1.242 121.649 120.400 0.011 0.000 1.973 104 K HA -0.159 4.162 4.320 0.000 0.000 0.210 104 K C 1.860 178.478 176.600 0.030 0.000 1.045 104 K CA 1.468 57.768 56.287 0.021 0.000 0.937 104 K CB 0.115 32.627 32.500 0.020 0.000 0.721 104 K HN -0.052 nan 8.250 nan 0.000 0.438 105 E N 0.752 120.969 120.200 0.029 0.000 2.204 105 E HA -0.161 4.189 4.350 0.000 0.000 0.195 105 E C 1.842 178.470 176.600 0.047 0.000 0.990 105 E CA 0.901 57.321 56.400 0.034 0.000 0.821 105 E CB -0.010 29.707 29.700 0.028 0.000 0.750 105 E HN 0.432 nan 8.360 nan 0.000 0.477 106 L N -0.036 121.216 121.223 0.049 0.000 2.592 106 L HA 0.152 4.492 4.340 0.000 0.000 0.227 106 L C 0.680 177.642 176.870 0.153 0.000 1.127 106 L CA 0.137 55.033 54.840 0.094 0.000 0.884 106 L CB -0.217 41.843 42.059 0.001 0.000 1.065 106 L HN 0.122 nan 8.230 nan 0.000 0.457 107 G N 1.608 110.466 108.800 0.096 0.000 2.367 107 G HA2 -0.259 3.701 3.960 0.000 0.000 0.295 107 G HA3 -0.259 3.701 3.960 0.000 0.000 0.295 107 G C -0.245 174.718 174.900 0.105 0.000 1.019 107 G CA 0.201 45.352 45.100 0.084 0.000 1.224 107 G HN 0.261 nan 8.290 nan 0.000 0.510 108 L N -0.440 120.839 121.223 0.093 0.000 2.260 108 L HA 0.722 5.062 4.340 0.000 0.000 0.265 108 L C 1.137 178.037 176.870 0.051 0.000 1.015 108 L CA -0.991 53.910 54.840 0.102 0.000 0.826 108 L CB 1.644 43.775 42.059 0.120 0.000 1.373 108 L HN 0.308 nan 8.230 nan 0.000 0.450 109 S N -0.046 115.677 115.700 0.039 0.000 2.516 109 S HA 0.194 4.665 4.470 0.000 0.000 0.282 109 S C 0.663 175.259 174.600 -0.007 0.000 1.286 109 S CA -0.385 57.823 58.200 0.013 0.000 1.066 109 S CB 0.171 63.376 63.200 0.007 0.000 0.884 109 S HN 0.484 nan 8.310 nan 0.000 0.491 110 L N 4.603 125.822 121.223 -0.007 0.000 2.554 110 L HA 0.064 4.404 4.340 0.000 0.000 0.226 110 L C 2.597 179.451 176.870 -0.027 0.000 1.137 110 L CA 0.874 55.702 54.840 -0.019 0.000 0.863 110 L CB -0.420 41.634 42.059 -0.009 0.000 0.985 110 L HN 0.899 nan 8.230 nan 0.000 0.451 111 T N -3.640 110.902 114.554 -0.022 0.000 2.894 111 T HA -0.003 4.348 4.350 0.000 0.000 0.258 111 T C 0.860 175.539 174.700 -0.036 0.000 1.043 111 T CA 0.174 62.260 62.100 -0.024 0.000 1.141 111 T CB -0.053 68.806 68.868 -0.015 0.000 0.873 111 T HN 0.101 nan 8.240 nan 0.000 0.449 112 E N 2.353 122.528 120.200 -0.041 0.000 2.318 112 E HA 0.407 4.757 4.350 0.000 0.000 0.265 112 E C -2.778 173.768 176.600 -0.090 0.000 1.069 112 E CA -2.468 53.900 56.400 -0.055 0.000 0.893 112 E CB 0.609 30.282 29.700 -0.045 0.000 1.076 112 E HN 0.214 nan 8.360 nan 0.000 0.414 113 P HA -0.045 nan 4.420 nan 0.000 0.271 113 P C 0.280 177.454 177.300 -0.210 0.000 1.233 113 P CA -0.087 62.921 63.100 -0.153 0.000 0.764 113 P CB 0.569 32.206 31.700 -0.105 0.000 0.825 114 L N 4.410 125.444 121.223 -0.315 0.000 2.034 114 L HA -0.252 4.088 4.340 0.000 0.000 0.217 114 L C 1.696 178.334 176.870 -0.388 0.000 1.077 114 L CA 2.321 56.927 54.840 -0.389 0.000 0.769 114 L CB -0.825 40.879 42.059 -0.592 0.000 0.890 114 L HN 0.353 nan 8.230 nan 0.000 0.435 115 M N -0.864 118.537 119.600 -0.333 0.000 2.374 115 M HA -0.128 4.352 4.480 0.000 0.000 0.264 115 M C 2.124 178.320 176.300 -0.173 0.000 1.067 115 M CA 1.268 56.431 55.300 -0.228 0.000 1.103 115 M CB -1.035 31.503 32.600 -0.103 0.000 1.402 115 M HN 0.449 nan 8.290 nan 0.000 0.444 116 E N -0.360 119.754 120.200 -0.144 0.000 2.051 116 E HA -0.155 4.195 4.350 0.000 0.000 0.189 116 E C 2.022 178.537 176.600 -0.141 0.000 0.979 116 E CA 0.764 57.110 56.400 -0.090 0.000 0.803 116 E CB -0.066 29.601 29.700 -0.055 0.000 0.761 116 E HN 0.595 nan 8.360 nan 0.000 0.451 117 Q N 0.584 120.265 119.800 -0.198 0.000 2.096 117 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 117 Q C 2.400 178.124 176.000 -0.460 0.000 0.982 117 Q CA 1.339 57.013 55.803 -0.214 0.000 0.850 117 Q CB -0.172 28.463 28.738 -0.173 0.000 0.901 117 Q HN 0.123 nan 8.270 nan 0.000 0.422 118 V N 0.540 119.978 119.914 -0.794 0.000 2.439 118 V HA -0.244 3.877 4.120 0.000 0.000 0.253 118 V C 2.013 177.865 176.094 -0.404 0.000 1.074 118 V CA 1.953 63.568 62.300 -1.142 0.000 1.076 118 V CB -0.856 30.529 31.823 -0.730 0.000 0.664 118 V HN 0.549 nan 8.190 nan 0.000 0.461 119 G N -0.316 108.361 108.800 -0.204 0.000 2.985 119 G HA2 0.024 3.984 3.960 0.000 0.000 0.209 119 G HA3 0.024 3.984 3.960 0.000 0.000 0.209 119 G C 0.733 175.637 174.900 0.006 0.000 1.165 119 G CA 0.652 45.719 45.100 -0.054 0.000 0.776 119 G HN 0.595 nan 8.290 nan 0.000 0.541 120 T N -1.408 113.159 114.554 0.021 0.000 2.899 120 T HA 0.253 4.603 4.350 0.000 0.000 0.295 120 T C 1.417 176.182 174.700 0.108 0.000 1.033 120 T CA 0.300 62.439 62.100 0.065 0.000 1.084 120 T CB 1.747 70.660 68.868 0.074 0.000 0.979 120 T HN 0.467 nan 8.240 nan 0.000 0.532 121 E N 0.747 120.989 120.200 0.070 0.000 2.153 121 E HA -0.227 4.123 4.350 0.000 0.000 0.194 121 E C 1.766 178.402 176.600 0.061 0.000 0.988 121 E CA 0.917 57.351 56.400 0.056 0.000 0.811 121 E CB -0.150 29.567 29.700 0.028 0.000 0.746 121 E HN 0.778 nan 8.360 nan 0.000 0.466 122 E N 0.166 120.409 120.200 0.072 0.000 2.106 122 E HA -0.157 4.194 4.350 0.000 0.000 0.192 122 E C 1.678 178.321 176.600 0.072 0.000 0.984 122 E CA 0.805 57.234 56.400 0.049 0.000 0.806 122 E CB -0.125 29.605 29.700 0.051 0.000 0.750 122 E HN 0.395 nan 8.360 nan 0.000 0.458 123 F N 1.188 121.159 119.950 0.035 0.000 2.128 123 F HA -0.051 4.477 4.527 0.001 0.000 0.295 123 F C 2.149 178.017 175.800 0.114 0.000 1.100 123 F CA 1.066 59.141 58.000 0.125 0.000 1.260 123 F CB -0.137 38.945 39.000 0.136 0.000 1.009 123 F HN -0.074 nan 8.300 nan 0.000 0.476 124 I N 0.275 121.020 120.570 0.293 0.000 2.454 124 I HA -0.289 3.881 4.170 0.000 0.000 0.254 124 I C 2.428 178.545 176.117 0.001 0.000 1.156 124 I CA 1.267 62.659 61.300 0.153 0.000 1.433 124 I CB -0.566 37.497 38.000 0.105 0.000 1.082 124 I HN 0.192 nan 8.210 nan 0.000 0.432 125 K N 1.284 121.661 120.400 -0.038 0.000 2.007 125 K HA -0.119 4.201 4.320 0.000 0.000 0.206 125 K C 2.352 178.818 176.600 -0.222 0.000 1.047 125 K CA 1.059 57.286 56.287 -0.101 0.000 0.937 125 K CB 0.053 32.504 32.500 -0.081 0.000 0.718 125 K HN 0.170 nan 8.250 nan 0.000 0.438 126 R N -0.660 119.613 120.500 -0.379 0.000 2.070 126 R HA -0.108 4.232 4.340 0.000 0.000 0.233 126 R C 1.793 177.541 176.300 -0.920 0.000 1.137 126 R CA 1.875 57.517 56.100 -0.763 0.000 0.945 126 R CB -0.136 29.442 30.300 -1.204 0.000 0.845 126 R HN 0.230 nan 8.270 nan 0.000 0.430 127 F N -2.074 117.642 119.950 -0.390 0.000 2.682 127 F HA 0.316 4.844 4.527 0.001 0.000 0.308 127 F C 1.935 177.621 175.800 -0.190 0.000 1.093 127 F CA -0.130 57.681 58.000 -0.315 0.000 1.244 127 F CB 0.206 38.932 39.000 -0.456 0.000 1.052 127 F HN 0.020 nan 8.300 nan 0.000 0.573 128 G N -0.834 107.954 108.800 -0.021 0.000 2.598 128 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 128 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 128 G C 0.548 175.426 174.900 -0.036 0.000 1.131 128 G CA 0.483 45.575 45.100 -0.013 0.000 0.785 128 G HN 0.287 nan 8.290 nan 0.000 0.539 129 D N -0.731 119.639 120.400 -0.050 0.000 2.811 129 D HA -0.182 4.458 4.640 0.000 0.000 0.231 129 D C 1.553 177.832 176.300 -0.034 0.000 1.157 129 D CA 1.650 55.625 54.000 -0.042 0.000 0.716 129 D CB -1.319 39.469 40.800 -0.021 0.000 1.077 129 D HN 0.913 nan 8.370 nan 0.000 0.428 130 G N -1.773 107.003 108.800 -0.041 0.000 2.141 130 G HA2 -0.099 3.861 3.960 0.000 0.000 0.242 130 G HA3 -0.099 3.861 3.960 0.000 0.000 0.242 130 G C 0.414 175.297 174.900 -0.028 0.000 0.982 130 G CA 0.705 45.786 45.100 -0.032 0.000 0.662 130 G HN 1.038 nan 8.290 nan 0.000 0.527 131 A N -0.131 122.668 122.820 -0.035 0.000 2.279 131 A HA 0.831 5.151 4.320 0.000 0.000 0.303 131 A C 1.549 179.100 177.584 -0.055 0.000 1.108 131 A CA 0.923 52.933 52.037 -0.046 0.000 0.830 131 A CB 0.770 19.730 19.000 -0.067 0.000 1.106 131 A HN 0.838 nan 8.150 nan 0.000 0.493 132 S N 0.192 115.850 115.700 -0.069 0.000 2.447 132 S HA -0.013 4.457 4.470 0.000 0.000 0.233 132 S C 0.879 175.417 174.600 -0.105 0.000 1.006 132 S CA 1.351 59.507 58.200 -0.074 0.000 0.957 132 S CB -0.318 62.840 63.200 -0.070 0.000 0.773 132 S HN 0.834 nan 8.310 nan 0.000 0.507 133 R N -0.613 119.790 120.500 -0.162 0.000 2.712 133 R HA 0.531 4.871 4.340 0.000 0.000 0.272 133 R C -2.198 174.005 176.300 -0.163 0.000 1.032 133 R CA -0.685 55.312 56.100 -0.171 0.000 0.874 133 R CB 0.729 30.852 30.300 -0.294 0.000 1.256 133 R HN -0.036 nan 8.270 nan 0.000 0.468 134 V N 1.008 120.880 119.914 -0.070 0.000 2.581 134 V HA 0.593 4.714 4.120 0.000 0.000 0.303 134 V C -0.456 175.602 176.094 -0.060 0.000 1.041 134 V CA -0.817 61.466 62.300 -0.027 0.000 0.907 134 V CB 1.817 33.758 31.823 0.197 0.000 0.994 134 V HN 0.526 nan 8.190 nan 0.000 0.442 135 V N 5.229 125.087 119.914 -0.093 0.000 2.577 135 V HA 0.437 4.557 4.120 0.000 0.000 0.303 135 V C -0.213 175.867 176.094 -0.023 0.000 1.042 135 V CA -0.523 61.758 62.300 -0.031 0.000 0.872 135 V CB 1.858 33.665 31.823 -0.027 0.000 0.998 135 V HN 0.650 nan 8.190 nan 0.000 0.423 136 L N 3.145 124.378 121.223 0.017 0.000 2.397 136 L HA 0.520 4.861 4.340 0.000 0.000 0.271 136 L C 0.483 177.389 176.870 0.061 0.000 1.148 136 L CA 0.275 55.132 54.840 0.028 0.000 0.825 136 L CB 1.448 43.539 42.059 0.052 0.000 1.117 136 L HN 0.676 nan 8.230 nan 0.000 0.456 137 S N 3.347 119.064 115.700 0.028 0.000 2.502 137 S HA 0.783 5.254 4.470 0.000 0.000 0.304 137 S C -0.819 173.762 174.600 -0.031 0.000 1.097 137 S CA -0.529 57.670 58.200 -0.003 0.000 1.045 137 S CB 0.964 64.175 63.200 0.018 0.000 1.019 137 S HN 0.472 nan 8.310 nan 0.000 0.481 138 L N 4.078 125.261 121.223 -0.067 0.000 2.376 138 L HA 0.575 4.915 4.340 0.000 0.000 0.258 138 L C -2.495 174.356 176.870 -0.031 0.000 1.013 138 L CA -2.564 52.246 54.840 -0.051 0.000 0.822 138 L CB 2.758 44.762 42.059 -0.091 0.000 1.388 138 L HN 0.466 nan 8.230 nan 0.000 0.413 139 P HA 0.005 nan 4.420 nan 0.000 0.268 139 P C 0.065 177.402 177.300 0.063 0.000 1.204 139 P CA 0.066 63.186 63.100 0.035 0.000 0.768 139 P CB 0.375 32.089 31.700 0.024 0.000 0.842 140 F N 3.888 123.809 119.950 -0.048 0.000 2.102 140 F HA 0.034 4.562 4.527 0.000 0.000 0.298 140 F C 0.835 176.628 175.800 -0.011 0.000 1.105 140 F CA 2.012 59.995 58.000 -0.028 0.000 1.239 140 F CB -0.062 38.934 39.000 -0.007 0.000 0.991 140 F HN 0.422 nan 8.300 nan 0.000 0.474 141 A N -0.935 121.921 122.820 0.061 0.000 2.544 141 A HA 0.388 4.708 4.320 0.000 0.000 0.291 141 A C -1.071 176.532 177.584 0.031 0.000 1.055 141 A CA -0.927 51.083 52.037 -0.046 0.000 0.651 141 A CB 0.324 19.264 19.000 -0.100 0.000 1.296 141 A HN -0.011 nan 8.150 nan 0.000 0.431 142 E N 0.065 120.269 120.200 0.006 0.000 2.338 142 E HA 0.423 4.773 4.350 0.000 0.000 0.272 142 E C 1.040 177.659 176.600 0.031 0.000 1.029 142 E CA 1.084 57.500 56.400 0.028 0.000 0.872 142 E CB 1.075 30.788 29.700 0.022 0.000 1.015 142 E HN 1.960 nan 8.360 nan 0.000 0.417 143 G N 2.264 111.084 108.800 0.033 0.000 2.159 143 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 143 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 143 G C 0.325 175.215 174.900 -0.018 0.000 0.977 143 G CA 0.644 45.734 45.100 -0.017 0.000 0.652 143 G HN 0.531 nan 8.290 nan 0.000 0.531 144 S N -0.823 114.901 115.700 0.040 0.000 2.542 144 S HA 0.725 5.195 4.470 0.000 0.000 0.293 144 S C 0.980 175.622 174.600 0.070 0.000 1.089 144 S CA 0.733 58.978 58.200 0.075 0.000 0.961 144 S CB 1.781 65.107 63.200 0.210 0.000 1.062 144 S HN 1.342 nan 8.310 nan 0.000 0.483 145 S N 2.008 117.734 115.700 0.043 0.000 2.554 145 S HA 0.330 4.800 4.470 0.000 0.000 0.226 145 S C 0.414 175.036 174.600 0.038 0.000 0.980 145 S CA -0.421 57.803 58.200 0.041 0.000 0.939 145 S CB -0.015 63.198 63.200 0.023 0.000 0.832 145 S HN 0.460 nan 8.310 nan 0.000 0.486 146 S N 1.759 117.474 115.700 0.025 0.000 2.655 146 S HA 0.660 5.130 4.470 0.000 0.000 0.265 146 S C 0.172 174.789 174.600 0.029 0.000 1.240 146 S CA -0.261 57.911 58.200 -0.046 0.000 0.986 146 S CB 1.347 64.368 63.200 -0.298 0.000 0.985 146 S HN 0.740 nan 8.310 nan 0.000 0.562 147 V N -1.097 118.781 119.914 -0.060 0.000 3.046 147 V HA 0.738 4.858 4.120 0.000 0.000 0.316 147 V C -0.672 175.330 176.094 -0.152 0.000 1.104 147 V CA -0.910 61.329 62.300 -0.102 0.000 1.006 147 V CB 1.786 33.457 31.823 -0.253 0.000 1.058 147 V HN 0.920 nan 8.190 nan 0.000 0.440 148 E N 1.305 121.436 120.200 -0.114 0.000 2.187 148 E HA 0.492 4.842 4.350 0.000 0.000 0.268 148 E C -2.024 174.428 176.600 -0.247 0.000 0.896 148 E CA -0.694 55.695 56.400 -0.019 0.000 0.766 148 E CB 1.812 31.597 29.700 0.142 0.000 1.142 148 E HN 0.755 nan 8.360 nan 0.000 0.408 149 Y N 3.351 123.694 120.300 0.071 0.000 2.341 149 Y HA 0.420 4.971 4.550 0.000 0.000 0.337 149 Y C 0.051 175.826 175.900 -0.208 0.000 1.014 149 Y CA -0.794 57.312 58.100 0.009 0.000 1.111 149 Y CB 1.339 39.894 38.460 0.159 0.000 1.194 149 Y HN 0.397 nan 8.280 nan 0.000 0.462 150 I N 4.026 124.522 120.570 -0.123 0.000 2.382 150 I HA 0.319 4.490 4.170 0.000 0.000 0.285 150 I C -0.999 175.011 176.117 -0.178 0.000 1.007 150 I CA -0.627 60.406 61.300 -0.445 0.000 1.142 150 I CB 0.980 38.731 38.000 -0.415 0.000 1.289 150 I HN 0.611 nan 8.210 nan 0.000 0.453 151 N N 4.944 123.545 118.700 -0.164 0.000 2.430 151 N HA 0.183 4.923 4.740 0.000 0.000 0.292 151 N C -0.196 175.245 175.510 -0.115 0.000 1.051 151 N CA -0.740 52.308 53.050 -0.005 0.000 0.917 151 N CB 0.878 39.477 38.487 0.186 0.000 1.164 151 N HN 0.523 nan 8.380 nan 0.000 0.484 152 N N 1.392 120.068 118.700 -0.040 0.000 2.458 152 N HA -0.061 4.680 4.740 0.000 0.000 0.258 152 N C 0.329 175.859 175.510 0.033 0.000 1.219 152 N CA 0.208 53.238 53.050 -0.033 0.000 0.902 152 N CB 0.539 39.023 38.487 -0.006 0.000 1.076 152 N HN 0.658 nan 8.380 nan 0.000 0.455 153 W N 2.019 123.367 121.300 0.080 0.000 2.358 153 W HA -0.170 4.490 4.660 0.001 0.000 0.303 153 W C 2.236 178.771 176.519 0.026 0.000 1.208 153 W CA 0.621 58.005 57.345 0.064 0.000 1.274 153 W CB 0.050 29.544 29.460 0.056 0.000 1.138 153 W HN 0.677 nan 8.180 nan 0.000 0.515 154 E N 0.157 120.512 120.200 0.259 0.000 2.047 154 E HA -0.218 4.132 4.350 0.000 0.000 0.191 154 E C 2.078 178.752 176.600 0.122 0.000 0.987 154 E CA 1.534 58.024 56.400 0.149 0.000 0.799 154 E CB -0.446 29.314 29.700 0.100 0.000 0.752 154 E HN 0.094 nan 8.360 nan 0.000 0.449 155 Q N -0.034 119.837 119.800 0.118 0.000 2.124 155 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 155 Q C 2.104 178.241 176.000 0.228 0.000 0.977 155 Q CA 1.440 57.315 55.803 0.121 0.000 0.850 155 Q CB -0.619 28.162 28.738 0.072 0.000 0.901 155 Q HN 0.403 nan 8.270 nan 0.000 0.429 156 A N 1.108 124.050 122.820 0.203 0.000 2.225 156 A HA -0.148 4.172 4.320 0.000 0.000 0.215 156 A C 1.890 179.481 177.584 0.012 0.000 1.164 156 A CA 0.884 52.984 52.037 0.104 0.000 0.710 156 A CB -0.328 18.628 19.000 -0.072 0.000 0.780 156 A HN 0.233 nan 8.150 nan 0.000 0.473 157 K N -0.435 120.008 120.400 0.072 0.000 2.280 157 K HA -0.036 4.284 4.320 0.000 0.000 0.202 157 K C 1.885 178.502 176.600 0.027 0.000 1.047 157 K CA 0.889 57.194 56.287 0.031 0.000 0.942 157 K CB -0.160 32.368 32.500 0.046 0.000 0.739 157 K HN 0.486 nan 8.250 nan 0.000 0.457 158 A N 0.897 123.773 122.820 0.093 0.000 2.169 158 A HA 0.078 4.398 4.320 0.000 0.000 0.212 158 A C 0.773 178.396 177.584 0.065 0.000 1.153 158 A CA 0.027 52.133 52.037 0.115 0.000 0.756 158 A CB -0.126 18.996 19.000 0.203 0.000 0.813 158 A HN 0.117 nan 8.150 nan 0.000 0.471 159 L N 1.922 123.103 121.223 -0.070 0.000 2.499 159 L HA 0.055 4.395 4.340 0.000 0.000 0.273 159 L C 0.045 176.823 176.870 -0.153 0.000 1.195 159 L CA -0.294 54.398 54.840 -0.245 0.000 0.882 159 L CB 0.685 42.488 42.059 -0.426 0.000 1.133 159 L HN 0.206 nan 8.230 nan 0.000 0.483 160 S N 2.647 118.267 115.700 -0.133 0.000 2.525 160 S HA 0.545 5.015 4.470 0.000 0.000 0.278 160 S C -0.224 174.306 174.600 -0.116 0.000 1.234 160 S CA -0.849 57.296 58.200 -0.092 0.000 1.058 160 S CB 1.816 64.975 63.200 -0.067 0.000 0.983 160 S HN 0.310 nan 8.310 nan 0.000 0.495 161 V N 3.082 122.944 119.914 -0.086 0.000 2.448 161 V HA 0.574 4.694 4.120 0.000 0.000 0.295 161 V C -0.201 175.866 176.094 -0.045 0.000 1.025 161 V CA -0.731 61.526 62.300 -0.072 0.000 0.859 161 V CB 1.279 33.067 31.823 -0.058 0.000 0.988 161 V HN 1.038 nan 8.190 nan 0.000 0.431 162 E N 4.187 124.364 120.200 -0.039 0.000 2.314 162 E HA 0.634 4.984 4.350 0.000 0.000 0.272 162 E C -1.227 175.366 176.600 -0.012 0.000 0.884 162 E CA -1.109 55.275 56.400 -0.026 0.000 0.753 162 E CB 2.425 32.106 29.700 -0.031 0.000 1.213 162 E HN 0.419 nan 8.360 nan 0.000 0.432 163 L N 2.397 123.611 121.223 -0.015 0.000 2.490 163 L HA 0.075 4.416 4.340 0.000 0.000 0.274 163 L C 0.792 177.647 176.870 -0.024 0.000 1.201 163 L CA 0.689 55.513 54.840 -0.026 0.000 0.869 163 L CB 0.534 42.565 42.059 -0.047 0.000 1.123 163 L HN 0.752 nan 8.230 nan 0.000 0.484 164 E N 3.884 124.060 120.200 -0.039 0.000 2.121 164 E HA 0.319 4.669 4.350 0.000 0.000 0.194 164 E C -0.306 176.196 176.600 -0.163 0.000 0.940 164 E CA 0.493 56.876 56.400 -0.029 0.000 0.884 164 E CB 0.467 30.196 29.700 0.048 0.000 0.874 164 E HN 0.632 nan 8.360 nan 0.000 0.471 165 I N 0.892 121.257 120.570 -0.342 0.000 2.692 165 I HA 0.253 4.423 4.170 0.000 0.000 0.293 165 I C -1.621 174.081 176.117 -0.693 0.000 1.200 165 I CA -0.574 60.394 61.300 -0.554 0.000 1.036 165 I CB 1.997 39.437 38.000 -0.934 0.000 1.258 165 I HN -0.153 nan 8.210 nan 0.000 0.421 166 N N 6.540 124.935 118.700 -0.509 0.000 2.564 166 N HA 0.250 4.991 4.740 0.000 0.000 0.248 166 N C 0.159 175.464 175.510 -0.342 0.000 0.986 166 N CA -0.316 52.496 53.050 -0.396 0.000 0.921 166 N CB 0.753 39.133 38.487 -0.178 0.000 1.136 166 N HN 0.495 nan 8.380 nan 0.000 0.509 167 F N 1.786 121.681 119.950 -0.092 0.000 2.134 167 F HA -0.060 4.468 4.527 0.000 0.000 0.299 167 F C 2.118 177.896 175.800 -0.036 0.000 1.097 167 F CA 0.945 58.899 58.000 -0.076 0.000 1.264 167 F CB -0.227 38.726 39.000 -0.079 0.000 1.001 167 F HN 0.498 nan 8.300 nan 0.000 0.479 168 E N -0.289 119.996 120.200 0.141 0.000 2.130 168 E HA -0.203 4.147 4.350 0.000 0.000 0.196 168 E C 2.075 178.704 176.600 0.048 0.000 0.998 168 E CA 1.894 58.345 56.400 0.084 0.000 0.806 168 E CB -0.547 29.189 29.700 0.058 0.000 0.738 168 E HN 0.362 nan 8.360 nan 0.000 0.459 169 T N 0.703 115.267 114.554 0.016 0.000 2.881 169 T HA -0.107 4.243 4.350 0.000 0.000 0.270 169 T C 1.705 176.417 174.700 0.020 0.000 1.068 169 T CA 0.851 62.953 62.100 0.003 0.000 1.131 169 T CB -0.077 68.774 68.868 -0.028 0.000 0.871 169 T HN -0.039 nan 8.240 nan 0.000 0.479 170 R N 0.759 121.284 120.500 0.043 0.000 2.189 170 R HA 0.129 4.469 4.340 0.000 0.000 0.223 170 R C 1.639 177.974 176.300 0.058 0.000 1.092 170 R CA 0.590 56.726 56.100 0.060 0.000 0.989 170 R CB -0.810 29.551 30.300 0.101 0.000 0.876 170 R HN 0.447 nan 8.270 nan 0.000 0.457 171 G N 1.029 109.863 108.800 0.055 0.000 2.323 171 G HA2 -0.307 3.654 3.960 0.000 0.000 0.292 171 G HA3 -0.307 3.654 3.960 0.000 0.000 0.292 171 G C -0.379 174.554 174.900 0.054 0.000 1.040 171 G CA 0.445 45.574 45.100 0.048 0.000 0.942 171 G HN 0.185 nan 8.290 nan 0.000 0.506 172 K N -0.684 119.754 120.400 0.063 0.000 2.185 172 K HA 0.542 4.862 4.320 0.000 0.000 0.240 172 K C 0.905 177.537 176.600 0.053 0.000 0.983 172 K CA -1.012 55.314 56.287 0.065 0.000 0.873 172 K CB 1.360 33.907 32.500 0.080 0.000 1.118 172 K HN 0.228 nan 8.250 nan 0.000 0.441 173 R N -0.168 120.363 120.500 0.052 0.000 2.707 173 R HA 0.185 4.525 4.340 0.000 0.000 0.270 173 R C 1.157 177.466 176.300 0.015 0.000 1.083 173 R CA 1.140 57.264 56.100 0.040 0.000 1.182 173 R CB -0.144 30.184 30.300 0.047 0.000 1.084 173 R HN 0.914 nan 8.270 nan 0.000 0.528 174 G N 0.958 109.759 108.800 0.002 0.000 2.660 174 G HA2 -0.394 3.566 3.960 0.000 0.000 0.338 174 G HA3 -0.394 3.566 3.960 0.000 0.000 0.338 174 G C 0.007 174.892 174.900 -0.026 0.000 1.336 174 G CA 0.764 45.847 45.100 -0.027 0.000 0.990 174 G HN 0.640 nan 8.290 nan 0.000 0.537 175 Q N 0.445 120.222 119.800 -0.040 0.000 2.206 175 Q HA 0.241 4.582 4.340 0.000 0.000 0.265 175 Q C 1.003 176.999 176.000 -0.007 0.000 0.866 175 Q CA -0.041 55.739 55.803 -0.039 0.000 1.073 175 Q CB 0.559 29.301 28.738 0.007 0.000 1.165 175 Q HN 0.542 nan 8.270 nan 0.000 0.465 176 D N 1.517 121.908 120.400 -0.015 0.000 2.104 176 D HA -0.192 4.448 4.640 0.000 0.000 0.194 176 D C 1.842 178.182 176.300 0.067 0.000 0.994 176 D CA 1.564 55.581 54.000 0.028 0.000 0.830 176 D CB 0.056 40.898 40.800 0.069 0.000 0.959 176 D HN 0.383 nan 8.370 nan 0.000 0.452 177 A N 0.561 123.403 122.820 0.038 0.000 1.908 177 A HA -0.200 4.121 4.320 0.000 0.000 0.218 177 A C 2.176 179.722 177.584 -0.063 0.000 1.181 177 A CA 1.771 53.855 52.037 0.080 0.000 0.627 177 A CB -0.649 18.452 19.000 0.168 0.000 0.818 177 A HN 0.260 nan 8.150 nan 0.000 0.445 178 M N -1.862 117.464 119.600 -0.458 0.000 2.059 178 M HA -0.173 4.307 4.480 0.000 0.000 0.259 178 M C 2.069 178.126 176.300 -0.405 0.000 1.072 178 M CA 1.967 56.732 55.300 -0.892 0.000 1.117 178 M CB -0.301 31.664 32.600 -1.058 0.000 1.320 178 M HN 0.458 nan 8.290 nan 0.000 0.408 179 Y N 0.567 120.777 120.300 -0.149 0.000 2.274 179 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 179 Y C 2.461 178.384 175.900 0.039 0.000 1.145 179 Y CA 1.975 60.041 58.100 -0.058 0.000 1.203 179 Y CB -0.665 37.736 38.460 -0.098 0.000 0.984 179 Y HN 0.466 nan 8.280 nan 0.000 0.533 180 E N -0.874 119.455 120.200 0.215 0.000 2.072 180 E HA -0.268 4.082 4.350 0.000 0.000 0.191 180 E C 1.999 178.726 176.600 0.211 0.000 0.985 180 E CA 1.115 57.644 56.400 0.216 0.000 0.801 180 E CB -0.414 29.415 29.700 0.215 0.000 0.750 180 E HN 0.533 nan 8.360 nan 0.000 0.452 181 Y N 0.896 121.260 120.300 0.107 0.000 2.163 181 Y HA -0.143 4.408 4.550 0.000 0.000 0.288 181 Y C 2.103 178.074 175.900 0.119 0.000 1.136 181 Y CA 1.876 60.086 58.100 0.183 0.000 1.147 181 Y CB -0.195 38.466 38.460 0.335 0.000 0.987 181 Y HN 0.027 nan 8.280 nan 0.000 0.509 182 M N -0.316 119.320 119.600 0.061 0.000 2.213 182 M HA -0.179 4.301 4.480 0.000 0.000 0.263 182 M C 2.315 178.413 176.300 -0.338 0.000 1.062 182 M CA 1.571 56.769 55.300 -0.169 0.000 1.105 182 M CB -0.421 32.149 32.600 -0.050 0.000 1.385 182 M HN 0.418 nan 8.290 nan 0.000 0.417 183 A N -0.252 122.490 122.820 -0.129 0.000 2.121 183 A HA -0.158 4.162 4.320 0.000 0.000 0.218 183 A C 1.922 179.375 177.584 -0.218 0.000 1.154 183 A CA 1.132 53.102 52.037 -0.112 0.000 0.679 183 A CB -0.568 18.448 19.000 0.026 0.000 0.795 183 A HN 0.557 nan 8.150 nan 0.000 0.458 184 Q N -0.710 118.906 119.800 -0.307 0.000 2.364 184 Q HA -0.072 4.268 4.340 0.000 0.000 0.207 184 Q C 2.260 177.982 176.000 -0.463 0.000 0.970 184 Q CA 0.816 56.446 55.803 -0.290 0.000 0.888 184 Q CB -0.321 28.308 28.738 -0.181 0.000 0.951 184 Q HN 0.734 nan 8.270 nan 0.000 0.469 185 A N 0.758 123.076 122.820 -0.835 0.000 1.933 185 A HA -0.166 4.154 4.320 0.000 0.000 0.218 185 A C 1.939 179.341 177.584 -0.303 0.000 1.175 185 A CA 1.340 52.944 52.037 -0.722 0.000 0.628 185 A CB -0.547 17.975 19.000 -0.797 0.000 0.814 185 A HN 0.632 nan 8.150 nan 0.000 0.444 186 c N -2.612 115.846 118.600 -0.236 0.000 2.336 186 c HA 0.712 5.282 4.570 0.000 0.000 0.332 186 c C 1.073 175.102 174.090 -0.102 0.000 1.375 186 c CA -1.171 55.075 56.329 -0.138 0.000 1.785 186 c CB -2.127 40.316 42.510 -0.113 0.000 2.407 186 c HN 1.773 nan 8.230 nan 0.000 0.562 201 c N 0.635 119.192 118.600 -0.072 0.000 0.326 201 c HA -0.075 4.496 4.570 0.000 0.000 0.051 201 c C -0.642 173.401 174.090 -0.078 0.000 0.198 201 c CA -0.183 56.104 56.329 -0.069 0.000 0.847 201 c CB -2.232 40.237 42.510 -0.068 0.000 3.166 201 c HN 0.799 nan 8.230 nan 0.000 1.095 202 I N 6.275 126.800 120.570 -0.076 0.000 2.287 202 I HA 0.291 4.461 4.170 0.000 0.000 0.290 202 I C 0.091 176.188 176.117 -0.033 0.000 1.069 202 I CA 0.214 61.451 61.300 -0.105 0.000 1.237 202 I CB 0.539 38.418 38.000 -0.201 0.000 1.418 202 I HN 0.643 nan 8.210 nan 0.000 0.481 203 N N 7.092 125.767 118.700 -0.042 0.000 2.706 203 N HA 0.429 5.170 4.740 0.000 0.000 0.240 203 N C -1.018 174.470 175.510 -0.037 0.000 1.039 203 N CA -0.604 52.446 53.050 -0.001 0.000 0.888 203 N CB 1.155 39.635 38.487 -0.012 0.000 1.128 203 N HN 0.273 nan 8.380 nan 0.000 0.512 204 L N 0.743 121.943 121.223 -0.039 0.000 2.375 204 L HA 0.398 4.738 4.340 0.000 0.000 0.268 204 L C 0.190 176.947 176.870 -0.189 0.000 1.058 204 L CA -0.444 54.263 54.840 -0.222 0.000 0.803 204 L CB 1.122 42.880 42.059 -0.502 0.000 1.212 204 L HN 0.478 nan 8.230 nan 0.000 0.451 205 D N 0.710 120.966 120.400 -0.239 0.000 2.443 205 D HA 0.057 4.697 4.640 0.000 0.000 0.221 205 D C 0.295 176.493 176.300 -0.169 0.000 1.097 205 D CA -0.251 53.689 54.000 -0.099 0.000 0.865 205 D CB 0.462 41.224 40.800 -0.063 0.000 1.034 205 D HN 0.395 nan 8.370 nan 0.000 0.511 206 W N 2.292 123.592 121.300 0.001 0.000 2.595 206 W HA -0.031 4.629 4.660 0.001 0.000 0.257 206 W C 1.836 178.342 176.519 -0.022 0.000 1.267 206 W CA -0.179 57.153 57.345 -0.022 0.000 1.300 206 W CB 0.334 29.782 29.460 -0.019 0.000 1.120 206 W HN 0.388 nan 8.180 nan 0.000 0.618 207 D N -0.096 120.404 120.400 0.168 0.000 2.097 207 D HA -0.154 4.486 4.640 0.000 0.000 0.197 207 D C 2.265 178.594 176.300 0.048 0.000 0.984 207 D CA 1.474 55.535 54.000 0.102 0.000 0.826 207 D CB -0.474 40.371 40.800 0.076 0.000 0.973 207 D HN -0.016 nan 8.370 nan 0.000 0.460 208 V N 1.565 121.481 119.914 0.003 0.000 2.295 208 V HA -0.222 3.899 4.120 0.000 0.000 0.246 208 V C 2.587 178.645 176.094 -0.061 0.000 1.049 208 V CA 1.123 63.400 62.300 -0.037 0.000 1.024 208 V CB -0.341 31.442 31.823 -0.067 0.000 0.648 208 V HN 0.194 nan 8.190 nan 0.000 0.447 209 I N -0.511 119.990 120.570 -0.114 0.000 2.264 209 I HA -0.286 3.884 4.170 0.000 0.000 0.248 209 I C 2.736 178.835 176.117 -0.028 0.000 1.111 209 I CA 1.615 62.825 61.300 -0.149 0.000 1.382 209 I CB -0.425 37.357 38.000 -0.364 0.000 1.060 209 I HN 0.245 nan 8.210 nan 0.000 0.418 210 R N 0.636 121.167 120.500 0.053 0.000 2.075 210 R HA -0.151 4.189 4.340 0.000 0.000 0.232 210 R C 1.934 178.252 176.300 0.030 0.000 1.126 210 R CA 1.638 57.778 56.100 0.066 0.000 0.963 210 R CB -0.266 30.089 30.300 0.092 0.000 0.858 210 R HN 0.368 nan 8.270 nan 0.000 0.435 211 D N 0.474 120.885 120.400 0.018 0.000 2.097 211 D HA -0.121 4.520 4.640 0.000 0.000 0.197 211 D C 1.641 177.939 176.300 -0.005 0.000 0.984 211 D CA 1.205 55.210 54.000 0.009 0.000 0.826 211 D CB -0.094 40.710 40.800 0.007 0.000 0.973 211 D HN 0.183 nan 8.370 nan 0.000 0.460 212 K N 0.236 120.623 120.400 -0.022 0.000 2.097 212 K HA -0.063 4.258 4.320 0.000 0.000 0.206 212 K C 2.152 178.735 176.600 -0.028 0.000 1.049 212 K CA 1.141 57.409 56.287 -0.031 0.000 0.933 212 K CB -0.189 32.278 32.500 -0.054 0.000 0.717 212 K HN 0.078 nan 8.250 nan 0.000 0.442 213 T N 1.392 115.931 114.554 -0.026 0.000 2.708 213 T HA -0.159 4.191 4.350 0.000 0.000 0.266 213 T C 1.842 176.543 174.700 0.002 0.000 1.037 213 T CA 1.499 63.590 62.100 -0.015 0.000 1.146 213 T CB -0.109 68.753 68.868 -0.009 0.000 0.865 213 T HN 0.060 nan 8.240 nan 0.000 0.435 214 K N 1.052 121.460 120.400 0.012 0.000 2.057 214 K HA -0.029 4.291 4.320 0.000 0.000 0.207 214 K C 2.386 178.992 176.600 0.010 0.000 1.049 214 K CA 1.491 57.790 56.287 0.021 0.000 0.931 214 K CB -1.048 31.468 32.500 0.027 0.000 0.714 214 K HN 0.272 nan 8.250 nan 0.000 0.440 215 T N 0.827 115.383 114.554 0.003 0.000 2.684 215 T HA -0.130 4.220 4.350 0.000 0.000 0.267 215 T C 1.659 176.353 174.700 -0.010 0.000 1.036 215 T CA 1.830 63.931 62.100 0.001 0.000 1.148 215 T CB -0.148 68.720 68.868 -0.000 0.000 0.863 215 T HN 0.300 nan 8.240 nan 0.000 0.436 216 K N 0.344 120.729 120.400 -0.026 0.000 2.155 216 K HA 0.138 4.459 4.320 0.000 0.000 0.203 216 K C 2.192 178.743 176.600 -0.081 0.000 1.052 216 K CA 0.798 57.046 56.287 -0.066 0.000 0.948 216 K CB -0.194 32.265 32.500 -0.069 0.000 0.728 216 K HN 0.307 nan 8.250 nan 0.000 0.448 217 I N 1.353 121.907 120.570 -0.028 0.000 2.179 217 I HA -0.279 3.892 4.170 0.000 0.000 0.242 217 I C 2.066 178.180 176.117 -0.004 0.000 1.088 217 I CA 1.461 62.760 61.300 -0.002 0.000 1.357 217 I CB -0.158 37.864 38.000 0.038 0.000 1.051 217 I HN 0.218 nan 8.210 nan 0.000 0.409 218 E N 0.025 120.228 120.200 0.005 0.000 2.077 218 E HA -0.230 4.120 4.350 0.000 0.000 0.193 218 E C 2.250 178.856 176.600 0.011 0.000 0.989 218 E CA 1.586 57.995 56.400 0.016 0.000 0.800 218 E CB -0.185 29.527 29.700 0.020 0.000 0.746 218 E HN 0.322 nan 8.360 nan 0.000 0.452 219 S N 0.545 116.239 115.700 -0.010 0.000 2.356 219 S HA -0.144 4.326 4.470 0.000 0.000 0.223 219 S C 1.962 176.524 174.600 -0.064 0.000 1.032 219 S CA 0.690 58.892 58.200 0.004 0.000 1.005 219 S CB -0.116 63.095 63.200 0.018 0.000 0.867 219 S HN 0.072 nan 8.310 nan 0.000 0.449 220 L N 1.932 123.012 121.223 -0.239 0.000 2.043 220 L HA -0.072 4.269 4.340 0.000 0.000 0.212 220 L C 2.354 179.204 176.870 -0.034 0.000 1.075 220 L CA 1.838 56.490 54.840 -0.314 0.000 0.752 220 L CB -0.991 40.918 42.059 -0.250 0.000 0.891 220 L HN 0.365 nan 8.230 nan 0.000 0.432 221 K N -0.424 119.992 120.400 0.027 0.000 2.097 221 K HA -0.093 4.228 4.320 0.000 0.000 0.205 221 K C 0.535 177.199 176.600 0.107 0.000 1.050 221 K CA 0.742 57.082 56.287 0.087 0.000 0.938 221 K CB -0.073 32.471 32.500 0.073 0.000 0.718 221 K HN 0.252 nan 8.250 nan 0.000 0.442 222 E N 1.518 121.780 120.200 0.103 0.000 2.392 222 E HA 0.021 4.371 4.350 0.000 0.000 0.307 222 E C -0.952 175.759 176.600 0.186 0.000 1.505 222 E CA 0.168 56.636 56.400 0.113 0.000 1.716 222 E CB -0.421 29.333 29.700 0.090 0.000 1.450 222 E HN 0.268 nan 8.360 nan 0.000 0.484 223 H N -1.142 117.971 119.070 0.072 0.000 3.177 223 H HA 0.328 4.885 4.556 0.000 0.000 0.314 223 H C 1.342 176.704 175.328 0.057 0.000 1.059 223 H CA -0.073 56.029 56.048 0.091 0.000 1.515 223 H CB 0.764 30.628 29.762 0.172 0.000 1.672 223 H HN 0.215 nan 8.280 nan 0.000 0.514 224 G N 4.839 113.515 108.800 -0.208 0.000 2.853 224 G HA2 -0.355 3.605 3.960 0.000 0.000 0.234 224 G HA3 -0.355 3.605 3.960 0.000 0.000 0.234 224 G C -0.787 174.042 174.900 -0.119 0.000 1.198 224 G CA 1.154 46.154 45.100 -0.167 0.000 0.767 224 G HN 0.578 nan 8.290 nan 0.000 0.657 225 P HA -0.076 nan 4.420 nan 0.000 0.217 225 P C 1.971 179.320 177.300 0.082 0.000 1.151 225 P CA 1.008 64.088 63.100 -0.033 0.000 0.849 225 P CB -0.068 31.628 31.700 -0.007 0.000 0.787 226 I N 0.004 120.706 120.570 0.220 0.000 2.141 226 I HA -0.236 3.934 4.170 0.000 0.000 0.236 226 I C 2.285 178.511 176.117 0.182 0.000 1.071 226 I CA 1.532 62.921 61.300 0.149 0.000 1.345 226 I CB -0.614 37.483 38.000 0.163 0.000 1.066 226 I HN -0.016 nan 8.210 nan 0.000 0.406 227 K N 0.738 121.238 120.400 0.167 0.000 2.442 227 K HA -0.197 4.124 4.320 0.000 0.000 0.199 227 K C 1.585 178.261 176.600 0.127 0.000 1.044 227 K CA 1.579 57.957 56.287 0.151 0.000 0.941 227 K CB -0.533 32.033 32.500 0.109 0.000 0.759 227 K HN 0.445 nan 8.250 nan 0.000 0.472 228 N N 1.005 119.769 118.700 0.106 0.000 2.336 228 N HA -0.101 4.639 4.740 0.000 0.000 0.177 228 N C 1.664 177.255 175.510 0.136 0.000 1.018 228 N CA 0.453 53.556 53.050 0.088 0.000 0.878 228 N CB 0.162 38.676 38.487 0.045 0.000 0.997 228 N HN 0.047 nan 8.380 nan 0.000 0.433 229 K N 1.307 121.808 120.400 0.169 0.000 2.097 229 K HA 0.022 4.342 4.320 0.000 0.000 0.206 229 K C 2.018 178.874 176.600 0.427 0.000 1.049 229 K CA 1.217 57.655 56.287 0.251 0.000 0.933 229 K CB -0.156 32.446 32.500 0.169 0.000 0.717 229 K HN 0.207 nan 8.250 nan 0.000 0.442 230 M N -0.317 119.527 119.600 0.406 0.000 2.213 230 M HA -0.139 4.342 4.480 0.000 0.000 0.263 230 M C 2.015 178.409 176.300 0.158 0.000 1.062 230 M CA 1.405 56.922 55.300 0.362 0.000 1.105 230 M CB -0.156 32.613 32.600 0.282 0.000 1.385 230 M HN 0.009 nan 8.290 nan 0.000 0.417 231 S N 0.296 116.075 115.700 0.132 0.000 2.383 231 S HA -0.149 4.321 4.470 0.000 0.000 0.229 231 S C 1.650 176.270 174.600 0.035 0.000 1.030 231 S CA 1.349 59.587 58.200 0.063 0.000 1.002 231 S CB -0.245 62.991 63.200 0.061 0.000 0.829 231 S HN 0.438 nan 8.310 nan 0.000 0.467 232 E N 1.391 121.641 120.200 0.083 0.000 2.418 232 E HA 0.088 4.438 4.350 0.000 0.000 0.197 232 E C 0.820 177.358 176.600 -0.103 0.000 1.026 232 E CA -0.014 56.421 56.400 0.059 0.000 0.862 232 E CB -0.015 29.790 29.700 0.174 0.000 0.799 232 E HN 0.236 nan 8.360 nan 0.000 0.518 233 S N 0.449 115.969 115.700 -0.300 0.000 2.560 233 S HA 0.036 4.507 4.470 0.000 0.000 0.284 233 S C -1.616 172.758 174.600 -0.377 0.000 1.327 233 S CA -1.305 56.442 58.200 -0.755 0.000 1.055 233 S CB 0.705 63.426 63.200 -0.799 0.000 0.868 233 S HN -0.130 nan 8.310 nan 0.000 0.506 234 P HA -0.010 nan 4.420 nan 0.000 0.218 234 P C 0.422 177.636 177.300 -0.144 0.000 1.149 234 P CA 0.832 63.823 63.100 -0.183 0.000 0.817 234 P CB -0.238 31.373 31.700 -0.149 0.000 0.785 235 N N -2.570 116.028 118.700 -0.170 0.000 2.681 235 N HA -0.236 4.504 4.740 0.000 0.000 0.250 235 N C -0.236 175.227 175.510 -0.079 0.000 1.133 235 N CA 0.538 53.520 53.050 -0.113 0.000 0.732 235 N CB -0.466 37.969 38.487 -0.087 0.000 1.107 235 N HN 0.047 nan 8.380 nan 0.000 0.559 236 K N -0.989 119.363 120.400 -0.080 0.000 2.532 236 K HA 0.351 4.671 4.320 0.000 0.000 0.265 236 K C -1.026 175.541 176.600 -0.054 0.000 0.948 236 K CA -0.514 55.739 56.287 -0.057 0.000 0.842 236 K CB 1.391 33.862 32.500 -0.049 0.000 1.392 236 K HN -0.010 nan 8.250 nan 0.000 0.436 237 T N 1.707 116.235 114.554 -0.043 0.000 2.734 237 T HA 0.107 4.457 4.350 0.000 0.000 0.269 237 T C -0.026 174.655 174.700 -0.032 0.000 0.964 237 T CA -0.035 62.043 62.100 -0.038 0.000 1.226 237 T CB -0.395 68.453 68.868 -0.033 0.000 0.910 237 T HN 0.307 nan 8.240 nan 0.000 0.534 238 V N 3.637 123.533 119.914 -0.031 0.000 3.193 238 V HA 0.642 4.762 4.120 0.000 0.000 0.320 238 V C 0.445 176.532 176.094 -0.012 0.000 1.112 238 V CA -0.898 61.389 62.300 -0.022 0.000 1.026 238 V CB 2.160 33.968 31.823 -0.025 0.000 1.128 238 V HN 0.966 nan 8.190 nan 0.000 0.452 239 S N 1.547 117.244 115.700 -0.004 0.000 2.562 239 S HA 0.096 4.566 4.470 0.000 0.000 0.281 239 S C 1.027 175.632 174.600 0.008 0.000 1.333 239 S CA 0.645 58.846 58.200 0.001 0.000 1.052 239 S CB 0.760 63.963 63.200 0.005 0.000 0.884 239 S HN 0.895 nan 8.310 nan 0.000 0.506 240 E N 0.928 121.131 120.200 0.005 0.000 2.130 240 E HA -0.271 4.079 4.350 0.000 0.000 0.196 240 E C 1.767 178.380 176.600 0.023 0.000 0.998 240 E CA 1.403 57.808 56.400 0.009 0.000 0.806 240 E CB -0.068 29.632 29.700 0.001 0.000 0.738 240 E HN 0.822 nan 8.360 nan 0.000 0.459 241 E N 0.914 121.128 120.200 0.023 0.000 2.047 241 E HA -0.214 4.136 4.350 0.000 0.000 0.191 241 E C 1.977 178.604 176.600 0.046 0.000 0.987 241 E CA 1.317 57.736 56.400 0.031 0.000 0.799 241 E CB -0.066 29.649 29.700 0.026 0.000 0.752 241 E HN 0.023 nan 8.360 nan 0.000 0.449 242 K N 0.770 121.197 120.400 0.046 0.000 2.148 242 K HA 0.019 4.340 4.320 0.000 0.000 0.204 242 K C 1.802 178.461 176.600 0.098 0.000 1.050 242 K CA 1.357 57.683 56.287 0.066 0.000 0.942 242 K CB -0.521 32.007 32.500 0.047 0.000 0.724 242 K HN 0.096 nan 8.250 nan 0.000 0.446 243 A N 1.786 124.651 122.820 0.075 0.000 1.877 243 A HA -0.204 4.117 4.320 0.000 0.000 0.216 243 A C 2.019 179.672 177.584 0.114 0.000 1.186 243 A CA 2.109 54.203 52.037 0.094 0.000 0.620 243 A CB -0.653 18.373 19.000 0.043 0.000 0.822 243 A HN 0.561 nan 8.150 nan 0.000 0.443 244 K N -0.314 120.133 120.400 0.078 0.000 2.097 244 K HA -0.189 4.131 4.320 0.000 0.000 0.205 244 K C 2.126 178.775 176.600 0.081 0.000 1.050 244 K CA 1.551 57.881 56.287 0.072 0.000 0.938 244 K CB -0.386 32.146 32.500 0.054 0.000 0.718 244 K HN 0.557 nan 8.250 nan 0.000 0.442 245 Q N 0.038 119.893 119.800 0.091 0.000 2.020 245 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 245 Q C 2.144 178.214 176.000 0.116 0.000 0.982 245 Q CA 1.757 57.617 55.803 0.094 0.000 0.838 245 Q CB -0.339 28.456 28.738 0.094 0.000 0.899 245 Q HN 0.532 nan 8.270 nan 0.000 0.423 246 Y N 0.934 121.273 120.300 0.064 0.000 2.097 246 Y HA -0.242 4.308 4.550 0.001 0.000 0.282 246 Y C 1.859 177.841 175.900 0.136 0.000 1.152 246 Y CA 1.820 59.971 58.100 0.085 0.000 1.136 246 Y CB -0.497 37.995 38.460 0.054 0.000 0.975 246 Y HN 0.141 nan 8.280 nan 0.000 0.498 247 L N 0.151 121.334 121.223 -0.067 0.000 2.043 247 L HA -0.273 4.067 4.340 0.000 0.000 0.212 247 L C 2.422 179.314 176.870 0.037 0.000 1.075 247 L CA 2.043 56.846 54.840 -0.062 0.000 0.752 247 L CB -0.589 41.502 42.059 0.052 0.000 0.891 247 L HN 0.288 nan 8.230 nan 0.000 0.432 248 E N -0.277 119.950 120.200 0.045 0.000 2.110 248 E HA -0.221 4.129 4.350 0.000 0.000 0.193 248 E C 2.114 178.755 176.600 0.068 0.000 0.988 248 E CA 1.123 57.572 56.400 0.080 0.000 0.804 248 E CB 0.013 29.751 29.700 0.064 0.000 0.745 248 E HN 0.515 nan 8.360 nan 0.000 0.458 249 E N 0.078 120.273 120.200 -0.009 0.000 2.077 249 E HA -0.190 4.160 4.350 0.000 0.000 0.193 249 E C 1.813 178.362 176.600 -0.085 0.000 0.989 249 E CA 0.847 57.224 56.400 -0.038 0.000 0.800 249 E CB -0.167 29.509 29.700 -0.041 0.000 0.746 249 E HN 0.199 nan 8.360 nan 0.000 0.452 250 F N 1.643 121.390 119.950 -0.338 0.000 2.069 250 F HA -0.271 4.257 4.527 0.001 0.000 0.298 250 F C 2.485 178.211 175.800 -0.123 0.000 1.113 250 F CA 2.003 59.819 58.000 -0.306 0.000 1.214 250 F CB -0.331 38.384 39.000 -0.474 0.000 0.978 250 F HN 0.119 nan 8.300 nan 0.000 0.474 251 H N 0.446 119.501 119.070 -0.024 0.000 2.353 251 H HA -0.248 4.309 4.556 0.000 0.000 0.298 251 H C 2.226 177.445 175.328 -0.181 0.000 1.103 251 H CA 2.110 58.104 56.048 -0.090 0.000 1.293 251 H CB -0.528 29.228 29.762 -0.010 0.000 1.372 251 H HN 0.524 nan 8.280 nan 0.000 0.501 252 Q N 0.033 119.757 119.800 -0.126 0.000 2.170 252 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 252 Q C 1.580 177.456 176.000 -0.207 0.000 0.976 252 Q CA 1.932 57.650 55.803 -0.143 0.000 0.858 252 Q CB 0.182 28.905 28.738 -0.025 0.000 0.907 252 Q HN 0.450 nan 8.270 nan 0.000 0.433 253 T N 0.084 114.490 114.554 -0.248 0.000 2.976 253 T HA 0.152 4.502 4.350 0.000 0.000 0.257 253 T C 1.824 176.337 174.700 -0.311 0.000 1.051 253 T CA 0.728 62.690 62.100 -0.229 0.000 1.141 253 T CB -0.144 68.595 68.868 -0.215 0.000 0.881 253 T HN 0.410 nan 8.240 nan 0.000 0.461 254 A N 1.581 124.095 122.820 -0.510 0.000 1.933 254 A HA 0.023 4.343 4.320 0.000 0.000 0.218 254 A C 2.090 179.445 177.584 -0.381 0.000 1.175 254 A CA 1.069 52.792 52.037 -0.523 0.000 0.628 254 A CB -0.777 17.826 19.000 -0.661 0.000 0.814 254 A HN 0.370 nan 8.150 nan 0.000 0.444 255 L N 0.174 121.139 121.223 -0.430 0.000 2.549 255 L HA -0.013 4.327 4.340 0.000 0.000 0.229 255 L C 1.588 178.327 176.870 -0.218 0.000 1.158 255 L CA 1.364 55.985 54.840 -0.365 0.000 0.842 255 L CB -0.525 41.230 42.059 -0.507 0.000 0.952 255 L HN 0.455 nan 8.230 nan 0.000 0.452 256 E N -1.801 118.289 120.200 -0.184 0.000 2.489 256 E HA -0.051 4.299 4.350 0.000 0.000 0.193 256 E C 0.142 176.675 176.600 -0.110 0.000 1.057 256 E CA -0.175 56.156 56.400 -0.115 0.000 0.866 256 E CB -0.009 29.646 29.700 -0.076 0.000 0.916 256 E HN 0.455 nan 8.360 nan 0.000 0.500 257 H N 2.113 121.019 119.070 -0.273 0.000 2.803 257 H HA 0.025 4.582 4.556 0.001 0.000 0.330 257 H C -1.583 173.633 175.328 -0.187 0.000 1.057 257 H CA -1.489 54.360 56.048 -0.332 0.000 1.458 257 H CB 1.360 30.850 29.762 -0.452 0.000 1.470 257 H HN -0.067 nan 8.280 nan 0.000 0.560 258 P HA -0.106 nan 4.420 nan 0.000 0.226 258 P C 0.581 177.846 177.300 -0.059 0.000 1.146 258 P CA 1.031 64.019 63.100 -0.186 0.000 0.773 258 P CB 0.299 31.866 31.700 -0.222 0.000 0.772 259 E N -0.652 119.628 120.200 0.134 0.000 2.447 259 E HA 0.116 4.466 4.350 0.000 0.000 0.195 259 E C 1.219 177.845 176.600 0.043 0.000 1.028 259 E CA 0.245 56.732 56.400 0.144 0.000 0.876 259 E CB 0.127 29.965 29.700 0.230 0.000 0.885 259 E HN 0.364 nan 8.360 nan 0.000 0.500 260 L N 0.839 122.075 121.223 0.022 0.000 3.066 260 L HA 0.129 4.469 4.340 0.000 0.000 0.265 260 L C 1.870 178.695 176.870 -0.074 0.000 1.232 260 L CA -0.106 54.698 54.840 -0.060 0.000 1.031 260 L CB 0.278 42.272 42.059 -0.109 0.000 1.379 260 L HN 0.032 nan 8.230 nan 0.000 0.563 261 S N -0.525 115.141 115.700 -0.057 0.000 2.345 261 S HA -0.179 4.291 4.470 0.000 0.000 0.220 261 S C 1.614 176.182 174.600 -0.054 0.000 1.031 261 S CA 0.987 59.153 58.200 -0.058 0.000 0.996 261 S CB -0.079 63.091 63.200 -0.051 0.000 0.882 261 S HN 0.369 nan 8.310 nan 0.000 0.445 262 E N 1.630 121.797 120.200 -0.055 0.000 2.038 262 E HA -0.083 4.267 4.350 0.000 0.000 0.195 262 E C 2.026 178.590 176.600 -0.061 0.000 1.000 262 E CA 1.191 57.559 56.400 -0.052 0.000 0.803 262 E CB -0.645 29.019 29.700 -0.059 0.000 0.750 262 E HN 0.445 nan 8.360 nan 0.000 0.448 263 L N 1.328 122.493 121.223 -0.096 0.000 2.129 263 L HA -0.246 4.094 4.340 0.000 0.000 0.212 263 L C 2.113 178.950 176.870 -0.055 0.000 1.087 263 L CA 1.874 56.641 54.840 -0.121 0.000 0.757 263 L CB -0.248 41.717 42.059 -0.156 0.000 0.896 263 L HN 0.025 nan 8.230 nan 0.000 0.434 264 K N -1.558 118.806 120.400 -0.060 0.000 2.103 264 K HA -0.173 4.147 4.320 0.000 0.000 0.207 264 K C 1.791 178.391 176.600 0.000 0.000 1.048 264 K CA 1.905 58.165 56.287 -0.045 0.000 0.930 264 K CB -0.135 32.325 32.500 -0.065 0.000 0.716 264 K HN 0.421 nan 8.250 nan 0.000 0.444 265 T N 0.786 115.341 114.554 0.001 0.000 2.735 265 T HA -0.094 4.256 4.350 0.000 0.000 0.256 265 T C 1.789 176.525 174.700 0.061 0.000 1.042 265 T CA 1.480 63.593 62.100 0.023 0.000 1.147 265 T CB -0.195 68.680 68.868 0.010 0.000 0.865 265 T HN 0.286 nan 8.240 nan 0.000 0.421 266 V N 1.816 121.770 119.914 0.066 0.000 2.867 266 V HA -0.081 4.039 4.120 0.000 0.000 0.260 266 V C 2.115 178.364 176.094 0.258 0.000 1.099 266 V CA 1.937 64.318 62.300 0.136 0.000 1.122 266 V CB -1.691 30.199 31.823 0.111 0.000 0.708 266 V HN 0.679 nan 8.190 nan 0.000 0.490 267 T N -3.932 110.762 114.554 0.233 0.000 3.054 267 T HA 0.354 4.704 4.350 0.000 0.000 0.255 267 T C 1.706 176.575 174.700 0.281 0.000 1.035 267 T CA 0.592 62.920 62.100 0.380 0.000 0.941 267 T CB 0.419 69.499 68.868 0.353 0.000 1.026 267 T HN 0.529 nan 8.240 nan 0.000 0.533 268 G N 1.030 109.931 108.800 0.168 0.000 2.448 268 G HA2 -0.072 3.889 3.960 0.000 0.000 0.218 268 G HA3 -0.072 3.889 3.960 0.000 0.000 0.218 268 G C 1.478 176.424 174.900 0.078 0.000 1.135 268 G CA 1.253 46.419 45.100 0.110 0.000 0.784 268 G HN 0.537 nan 8.290 nan 0.000 0.543 269 T N -0.471 114.119 114.554 0.061 0.000 3.042 269 T HA 0.087 4.437 4.350 0.000 0.000 0.245 269 T C 0.940 175.599 174.700 -0.067 0.000 1.029 269 T CA -0.220 61.882 62.100 0.003 0.000 1.120 269 T CB -0.284 68.583 68.868 -0.002 0.000 0.917 269 T HN 0.168 nan 8.240 nan 0.000 0.467 270 N N 2.549 121.161 118.700 -0.146 0.000 2.420 270 N HA 0.131 4.871 4.740 0.000 0.000 0.262 270 N C -1.468 173.835 175.510 -0.344 0.000 1.144 270 N CA -1.691 51.120 53.050 -0.399 0.000 0.952 270 N CB 1.803 39.720 38.487 -0.949 0.000 1.081 270 N HN 0.213 nan 8.380 nan 0.000 0.480 271 P HA -0.181 nan 4.420 nan 0.000 0.216 271 P C 1.384 178.601 177.300 -0.138 0.000 1.153 271 P CA 0.974 63.994 63.100 -0.134 0.000 0.858 271 P CB 0.333 31.971 31.700 -0.104 0.000 0.789 272 V N -0.807 118.939 119.914 -0.280 0.000 2.568 272 V HA -0.197 3.923 4.120 0.000 0.000 0.253 272 V C 2.114 178.259 176.094 0.084 0.000 1.072 272 V CA 1.598 63.797 62.300 -0.169 0.000 1.084 272 V CB -1.426 30.247 31.823 -0.249 0.000 0.676 272 V HN -0.048 nan 8.190 nan 0.000 0.469 273 F N 0.300 120.247 119.950 -0.006 0.000 2.797 273 F HA 0.499 5.026 4.527 0.000 0.000 0.302 273 F C 1.461 177.398 175.800 0.228 0.000 1.130 273 F CA -0.763 57.298 58.000 0.102 0.000 1.387 273 F CB -1.608 37.477 39.000 0.141 0.000 1.107 273 F HN 0.057 nan 8.300 nan 0.000 0.577 274 A N 0.504 123.487 122.820 0.272 0.000 2.521 274 A HA 0.344 4.664 4.320 0.000 0.000 0.237 274 A C 1.999 179.686 177.584 0.172 0.000 1.087 274 A CA 0.588 52.745 52.037 0.199 0.000 0.777 274 A CB -0.323 18.735 19.000 0.097 0.000 1.035 274 A HN 0.431 nan 8.150 nan 0.000 0.510 275 G N -0.157 108.652 108.800 0.016 0.000 2.408 275 G HA2 0.067 4.028 3.960 0.000 0.000 0.217 275 G HA3 0.067 4.028 3.960 0.000 0.000 0.217 275 G C 1.556 176.369 174.900 -0.146 0.000 1.150 275 G CA 1.382 46.225 45.100 -0.428 0.000 0.776 275 G HN 1.294 nan 8.290 nan 0.000 0.542 276 A N 1.388 124.211 122.820 0.006 0.000 1.940 276 A HA -0.120 4.200 4.320 0.000 0.000 0.219 276 A C 2.261 179.885 177.584 0.066 0.000 1.176 276 A CA 1.858 53.919 52.037 0.041 0.000 0.631 276 A CB -0.395 18.633 19.000 0.046 0.000 0.814 276 A HN 0.355 nan 8.150 nan 0.000 0.446 277 N N -1.459 117.288 118.700 0.078 0.000 2.270 277 N HA -0.105 4.636 4.740 0.000 0.000 0.181 277 N C 1.471 177.043 175.510 0.103 0.000 1.016 277 N CA 1.305 54.401 53.050 0.077 0.000 0.870 277 N CB -0.478 38.033 38.487 0.041 0.000 0.979 277 N HN 0.657 nan 8.380 nan 0.000 0.431 278 Y N 1.406 121.702 120.300 -0.006 0.000 2.200 278 Y HA -0.033 4.517 4.550 0.000 0.000 0.290 278 Y C 2.440 178.416 175.900 0.126 0.000 1.137 278 Y CA 1.153 59.289 58.100 0.060 0.000 1.163 278 Y CB -0.329 38.061 38.460 -0.117 0.000 0.988 278 Y HN 0.033 nan 8.280 nan 0.000 0.518 279 A N -0.022 122.919 122.820 0.202 0.000 1.877 279 A HA -0.146 4.175 4.320 0.000 0.000 0.216 279 A C 2.417 180.077 177.584 0.126 0.000 1.186 279 A CA 1.773 53.897 52.037 0.144 0.000 0.620 279 A CB -1.264 17.791 19.000 0.092 0.000 0.822 279 A HN 0.402 nan 8.150 nan 0.000 0.443 280 A N -1.109 121.788 122.820 0.128 0.000 1.902 280 A HA -0.201 4.119 4.320 0.000 0.000 0.217 280 A C 2.135 179.800 177.584 0.134 0.000 1.181 280 A CA 1.434 53.536 52.037 0.108 0.000 0.623 280 A CB -0.974 18.090 19.000 0.106 0.000 0.818 280 A HN 0.872 nan 8.150 nan 0.000 0.443 281 W N 0.747 122.062 121.300 0.024 0.000 2.354 281 W HA -0.204 4.456 4.660 0.001 0.000 0.315 281 W C 2.324 178.871 176.519 0.047 0.000 1.206 281 W CA 2.112 59.477 57.345 0.033 0.000 1.290 281 W CB -0.432 29.040 29.460 0.019 0.000 1.152 281 W HN 0.428 nan 8.180 nan 0.000 0.489 282 A N 0.721 123.564 122.820 0.038 0.000 1.892 282 A HA -0.238 4.082 4.320 0.000 0.000 0.218 282 A C 2.123 179.599 177.584 -0.181 0.000 1.188 282 A CA 2.687 54.665 52.037 -0.098 0.000 0.631 282 A CB -1.262 17.760 19.000 0.037 0.000 0.822 282 A HN 0.193 nan 8.150 nan 0.000 0.447 283 V N 0.440 120.294 119.914 -0.101 0.000 2.255 283 V HA -0.320 3.801 4.120 0.000 0.000 0.247 283 V C 2.369 178.367 176.094 -0.160 0.000 1.051 283 V CA 2.355 64.596 62.300 -0.098 0.000 1.018 283 V CB -1.060 30.740 31.823 -0.039 0.000 0.641 283 V HN 0.782 nan 8.190 nan 0.000 0.445 284 N N -0.338 118.239 118.700 -0.204 0.000 2.104 284 N HA -0.171 4.569 4.740 0.000 0.000 0.190 284 N C 1.773 177.091 175.510 -0.320 0.000 1.024 284 N CA 1.413 54.319 53.050 -0.240 0.000 0.853 284 N CB -0.007 38.335 38.487 -0.241 0.000 1.008 284 N HN 0.302 nan 8.380 nan 0.000 0.424 285 V N 1.159 120.789 119.914 -0.474 0.000 2.295 285 V HA -0.203 3.917 4.120 0.000 0.000 0.246 285 V C 2.404 178.348 176.094 -0.251 0.000 1.049 285 V CA 1.913 63.986 62.300 -0.379 0.000 1.024 285 V CB -0.885 30.693 31.823 -0.408 0.000 0.648 285 V HN 0.432 nan 8.190 nan 0.000 0.447 286 A N -0.735 121.948 122.820 -0.229 0.000 1.978 286 A HA -0.288 4.033 4.320 0.000 0.000 0.220 286 A C 2.101 179.587 177.584 -0.164 0.000 1.170 286 A CA 1.877 53.805 52.037 -0.181 0.000 0.636 286 A CB -0.459 18.457 19.000 -0.140 0.000 0.810 286 A HN 0.675 nan 8.150 nan 0.000 0.448 287 Q N -0.629 119.080 119.800 -0.152 0.000 2.435 287 Q HA 0.015 4.356 4.340 0.000 0.000 0.207 287 Q C 1.629 177.555 176.000 -0.123 0.000 0.956 287 Q CA 1.229 56.959 55.803 -0.121 0.000 0.917 287 Q CB 0.001 28.679 28.738 -0.100 0.000 0.997 287 Q HN 0.761 nan 8.270 nan 0.000 0.497 288 V N -3.809 116.014 119.914 -0.152 0.000 3.612 288 V HA 0.215 4.335 4.120 0.000 0.000 0.268 288 V C 0.626 176.618 176.094 -0.170 0.000 1.365 288 V CA -0.217 62.001 62.300 -0.136 0.000 1.044 288 V CB 0.419 32.172 31.823 -0.117 0.000 0.820 288 V HN 0.015 nan 8.190 nan 0.000 0.444 289 I N 4.467 124.886 120.570 -0.252 0.000 2.312 289 I HA 0.486 4.656 4.170 0.000 0.000 0.291 289 I C -0.301 175.640 176.117 -0.294 0.000 1.031 289 I CA 0.051 61.126 61.300 -0.375 0.000 1.293 289 I CB 0.472 38.001 38.000 -0.786 0.000 1.403 289 I HN 0.552 nan 8.210 nan 0.000 0.484 290 D N 3.394 123.663 120.400 -0.217 0.000 2.506 290 D HA 0.340 4.980 4.640 0.000 0.000 0.254 290 D C 1.057 177.280 176.300 -0.128 0.000 1.089 290 D CA -0.567 53.345 54.000 -0.147 0.000 1.050 290 D CB 0.458 41.201 40.800 -0.096 0.000 1.221 290 D HN 0.360 nan 8.370 nan 0.000 0.589 291 S N -0.579 115.076 115.700 -0.075 0.000 2.369 291 S HA -0.364 4.106 4.470 0.000 0.000 0.225 291 S C 1.668 176.256 174.600 -0.020 0.000 1.043 291 S CA 1.622 59.800 58.200 -0.037 0.000 1.074 291 S CB -0.856 62.333 63.200 -0.019 0.000 0.962 291 S HN 0.706 nan 8.310 nan 0.000 0.433 292 E N 1.146 121.334 120.200 -0.021 0.000 2.023 292 E HA -0.188 4.162 4.350 0.000 0.000 0.196 292 E C 2.089 178.687 176.600 -0.002 0.000 1.003 292 E CA 1.892 58.289 56.400 -0.005 0.000 0.809 292 E CB -0.602 29.093 29.700 -0.009 0.000 0.755 292 E HN 0.627 nan 8.360 nan 0.000 0.449 293 T N 0.875 115.411 114.554 -0.031 0.000 2.635 293 T HA -0.221 4.129 4.350 0.000 0.000 0.267 293 T C 1.919 176.619 174.700 -0.000 0.000 1.040 293 T CA 1.783 63.863 62.100 -0.032 0.000 1.156 293 T CB -0.558 68.256 68.868 -0.091 0.000 0.863 293 T HN 0.412 nan 8.240 nan 0.000 0.430 294 A N 1.823 124.610 122.820 -0.055 0.000 1.948 294 A HA -0.190 4.130 4.320 0.000 0.000 0.220 294 A C 2.029 179.734 177.584 0.202 0.000 1.177 294 A CA 1.816 53.898 52.037 0.076 0.000 0.636 294 A CB -0.574 18.425 19.000 -0.002 0.000 0.815 294 A HN 0.451 nan 8.150 nan 0.000 0.449 295 D N -0.770 119.700 120.400 0.116 0.000 2.355 295 D HA -0.014 4.626 4.640 0.000 0.000 0.218 295 D C 0.165 176.530 176.300 0.107 0.000 1.004 295 D CA 0.256 54.331 54.000 0.124 0.000 0.880 295 D CB -0.049 40.805 40.800 0.090 0.000 0.911 295 D HN 0.470 nan 8.370 nan 0.000 0.528 296 N N 1.498 120.250 118.700 0.088 0.000 2.483 296 N HA 0.075 4.815 4.740 0.000 0.000 0.267 296 N C 0.966 176.511 175.510 0.060 0.000 0.998 296 N CA -0.325 52.765 53.050 0.067 0.000 0.918 296 N CB 1.892 40.407 38.487 0.047 0.000 1.215 296 N HN -0.037 nan 8.380 nan 0.000 0.500 297 L N 2.913 124.157 121.223 0.036 0.000 1.990 297 L HA -0.214 4.126 4.340 0.000 0.000 0.213 297 L C 2.165 179.043 176.870 0.014 0.000 1.072 297 L CA 1.907 56.746 54.840 -0.000 0.000 0.755 297 L CB -0.160 41.882 42.059 -0.028 0.000 0.889 297 L HN 0.671 nan 8.230 nan 0.000 0.432 298 E N 0.480 120.691 120.200 0.019 0.000 2.070 298 E HA -0.280 4.071 4.350 0.000 0.000 0.197 298 E C 2.077 178.692 176.600 0.025 0.000 1.004 298 E CA 1.899 58.311 56.400 0.019 0.000 0.805 298 E CB -0.040 29.673 29.700 0.021 0.000 0.744 298 E HN 0.374 nan 8.360 nan 0.000 0.451 299 K N -0.846 119.572 120.400 0.030 0.000 2.217 299 K HA -0.026 4.294 4.320 0.000 0.000 0.202 299 K C 2.202 178.825 176.600 0.038 0.000 1.051 299 K CA 1.394 57.697 56.287 0.026 0.000 0.952 299 K CB -0.045 32.467 32.500 0.020 0.000 0.736 299 K HN 0.111 nan 8.250 nan 0.000 0.453 300 T N 0.676 115.271 114.554 0.069 0.000 2.737 300 T HA -0.108 4.243 4.350 0.000 0.000 0.265 300 T C 1.877 176.642 174.700 0.109 0.000 1.038 300 T CA 1.707 63.886 62.100 0.131 0.000 1.144 300 T CB -0.274 68.740 68.868 0.242 0.000 0.866 300 T HN 0.245 nan 8.240 nan 0.000 0.434 301 T N 2.151 116.742 114.554 0.062 0.000 2.720 301 T HA -0.065 4.285 4.350 0.000 0.000 0.268 301 T C 2.355 177.080 174.700 0.042 0.000 1.037 301 T CA 1.187 63.310 62.100 0.039 0.000 1.144 301 T CB -0.573 68.298 68.868 0.005 0.000 0.864 301 T HN 0.415 nan 8.240 nan 0.000 0.444 302 A N 1.511 124.351 122.820 0.033 0.000 1.883 302 A HA 0.095 4.416 4.320 0.000 0.000 0.217 302 A C 2.645 180.247 177.584 0.029 0.000 1.186 302 A CA 1.983 54.035 52.037 0.026 0.000 0.624 302 A CB -1.163 17.847 19.000 0.018 0.000 0.822 302 A HN 0.525 nan 8.150 nan 0.000 0.444 303 A N -0.265 122.573 122.820 0.030 0.000 1.855 303 A HA 0.001 4.322 4.320 0.000 0.000 0.215 303 A C 2.177 179.786 177.584 0.041 0.000 1.191 303 A CA 1.431 53.478 52.037 0.017 0.000 0.613 303 A CB -0.705 18.292 19.000 -0.005 0.000 0.829 303 A HN 0.457 nan 8.150 nan 0.000 0.442 304 L N 0.720 121.996 121.223 0.088 0.000 2.042 304 L HA -0.205 4.136 4.340 0.000 0.000 0.210 304 L C 2.914 179.883 176.870 0.164 0.000 1.076 304 L CA 1.698 56.628 54.840 0.150 0.000 0.749 304 L CB -0.667 41.531 42.059 0.230 0.000 0.893 304 L HN 0.633 nan 8.230 nan 0.000 0.432 305 S N 0.537 116.300 115.700 0.105 0.000 2.500 305 S HA -0.136 4.334 4.470 0.000 0.000 0.239 305 S C 1.547 176.192 174.600 0.074 0.000 0.989 305 S CA 1.030 59.278 58.200 0.080 0.000 0.951 305 S CB -0.687 62.536 63.200 0.040 0.000 0.759 305 S HN 0.658 nan 8.310 nan 0.000 0.523 306 I N -1.891 118.721 120.570 0.070 0.000 3.941 306 I HA 0.466 4.636 4.170 0.000 0.000 0.335 306 I C -0.241 175.916 176.117 0.067 0.000 1.402 306 I CA -0.629 60.703 61.300 0.053 0.000 1.112 306 I CB -0.022 37.994 38.000 0.028 0.000 1.043 306 I HN 0.085 nan 8.210 nan 0.000 0.395 307 L N 3.472 124.763 121.223 0.114 0.000 2.357 307 L HA 0.574 4.914 4.340 0.000 0.000 0.273 307 L C -1.992 175.017 176.870 0.231 0.000 1.080 307 L CA -1.698 53.221 54.840 0.132 0.000 0.803 307 L CB 0.901 43.003 42.059 0.071 0.000 1.174 307 L HN 0.044 nan 8.230 nan 0.000 0.443 308 P HA 0.276 nan 4.420 nan 0.000 0.280 308 P C 0.329 177.800 177.300 0.285 0.000 1.272 308 P CA -0.175 63.033 63.100 0.179 0.000 0.819 308 P CB 1.470 33.233 31.700 0.105 0.000 1.122 309 G N 0.396 109.289 108.800 0.155 0.000 2.143 309 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 309 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 309 G C 0.657 175.482 174.900 -0.124 0.000 0.981 309 G CA 0.228 45.395 45.100 0.112 0.000 0.665 309 G HN 0.554 nan 8.290 nan 0.000 0.528 310 I N 0.682 121.080 120.570 -0.286 0.000 2.676 310 I HA 0.109 4.279 4.170 0.000 0.000 0.259 310 I C 2.554 178.336 176.117 -0.558 0.000 1.194 310 I CA 1.571 62.406 61.300 -0.776 0.000 1.473 310 I CB -0.235 37.400 38.000 -0.607 0.000 1.096 310 I HN 0.229 nan 8.210 nan 0.000 0.443 311 G N -0.257 108.359 108.800 -0.307 0.000 2.450 311 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 311 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 311 G C 1.651 176.429 174.900 -0.204 0.000 1.130 311 G CA 0.918 45.887 45.100 -0.218 0.000 0.760 311 G HN 0.407 nan 8.290 nan 0.000 0.557 312 S N -0.448 115.116 115.700 -0.226 0.000 2.353 312 S HA -0.161 4.309 4.470 0.000 0.000 0.222 312 S C 2.424 176.747 174.600 -0.463 0.000 1.035 312 S CA 1.366 59.438 58.200 -0.212 0.000 1.025 312 S CB -0.515 62.512 63.200 -0.288 0.000 0.902 312 S HN 0.264 nan 8.310 nan 0.000 0.440 313 V N 1.490 121.017 119.914 -0.645 0.000 2.515 313 V HA -0.036 4.085 4.120 0.000 0.000 0.250 313 V C 1.767 177.767 176.094 -0.157 0.000 1.058 313 V CA 1.602 63.613 62.300 -0.482 0.000 1.064 313 V CB -0.443 31.089 31.823 -0.485 0.000 0.675 313 V HN 0.494 nan 8.190 nan 0.000 0.461 314 M N 0.138 119.481 119.600 -0.428 0.000 2.419 314 M HA 0.218 4.699 4.480 0.000 0.000 0.264 314 M C 1.430 177.509 176.300 -0.368 0.000 1.082 314 M CA 1.128 56.112 55.300 -0.528 0.000 1.119 314 M CB -0.249 31.880 32.600 -0.785 0.000 1.398 314 M HN 0.599 nan 8.290 nan 0.000 0.453 315 G N 2.548 110.953 108.800 -0.657 0.000 2.289 315 G HA2 -0.230 3.730 3.960 0.000 0.000 0.280 315 G HA3 -0.230 3.730 3.960 0.000 0.000 0.280 315 G C -0.256 174.376 174.900 -0.446 0.000 1.089 315 G CA -0.197 44.017 45.100 -1.475 0.000 0.939 315 G HN 0.482 nan 8.290 nan 0.000 0.499 316 I N 0.300 120.829 120.570 -0.068 0.000 2.418 316 I HA 0.715 4.885 4.170 0.000 0.000 0.287 316 I C 0.283 176.496 176.117 0.160 0.000 1.008 316 I CA -0.350 60.962 61.300 0.020 0.000 1.104 316 I CB 1.817 39.738 38.000 -0.132 0.000 1.264 316 I HN 0.536 nan 8.210 nan 0.000 0.438 317 A N 4.090 127.039 122.820 0.214 0.000 2.605 317 A HA 0.481 4.801 4.320 0.000 0.000 0.294 317 A C -0.625 177.034 177.584 0.125 0.000 1.062 317 A CA -0.554 51.550 52.037 0.111 0.000 0.682 317 A CB 1.174 20.149 19.000 -0.042 0.000 1.278 317 A HN 0.816 nan 8.150 nan 0.000 0.410 318 D N 0.423 120.848 120.400 0.042 0.000 2.751 318 D HA -0.208 4.432 4.640 0.000 0.000 0.233 318 D C 1.103 177.416 176.300 0.021 0.000 1.149 318 D CA 2.638 56.653 54.000 0.025 0.000 0.682 318 D CB -1.348 39.468 40.800 0.026 0.000 1.068 318 D HN 2.317 nan 8.370 nan 0.000 0.429 319 G N -1.335 107.484 108.800 0.032 0.000 2.179 319 G HA2 -0.073 3.887 3.960 0.000 0.000 0.260 319 G HA3 -0.073 3.887 3.960 0.000 0.000 0.260 319 G C 0.281 175.088 174.900 -0.155 0.000 0.977 319 G CA 0.672 45.803 45.100 0.051 0.000 0.641 319 G HN 1.269 nan 8.290 nan 0.000 0.533 320 A N -0.740 121.890 122.820 -0.316 0.000 2.401 320 A HA 0.815 5.136 4.320 0.000 0.000 0.310 320 A C -0.295 176.827 177.584 -0.769 0.000 1.075 320 A CA -0.215 51.476 52.037 -0.576 0.000 0.746 320 A CB 2.149 20.807 19.000 -0.570 0.000 1.277 320 A HN 1.128 nan 8.150 nan 0.000 0.425 321 V N 4.093 123.564 119.914 -0.738 0.000 2.320 321 V HA 0.179 4.299 4.120 0.000 0.000 0.265 321 V C 0.886 176.700 176.094 -0.468 0.000 1.048 321 V CA -0.230 61.747 62.300 -0.539 0.000 0.865 321 V CB -0.209 31.346 31.823 -0.447 0.000 1.043 321 V HN 1.009 nan 8.190 nan 0.000 0.474 322 H N 2.555 121.496 119.070 -0.214 0.000 2.403 322 H HA 0.030 4.586 4.556 0.000 0.000 0.298 322 H C 0.335 175.636 175.328 -0.044 0.000 1.059 322 H CA 0.784 56.757 56.048 -0.126 0.000 1.363 322 H CB 0.347 30.084 29.762 -0.041 0.000 1.410 322 H HN 0.623 nan 8.280 nan 0.000 0.528 323 H N 2.358 121.409 119.070 -0.032 0.000 3.008 323 H HA 0.055 4.611 4.556 0.000 0.000 0.268 323 H C 0.391 175.678 175.328 -0.068 0.000 1.323 323 H CA -0.383 55.638 56.048 -0.045 0.000 1.401 323 H CB -0.538 29.215 29.762 -0.016 0.000 1.556 323 H HN 0.500 nan 8.280 nan 0.000 0.502 324 N N 0.494 119.198 118.700 0.007 0.000 2.416 324 N HA 0.008 4.749 4.740 0.000 0.000 0.267 324 N C -0.466 174.978 175.510 -0.109 0.000 1.294 324 N CA -0.507 52.480 53.050 -0.104 0.000 0.891 324 N CB 0.468 38.867 38.487 -0.147 0.000 1.238 324 N HN 0.331 nan 8.380 nan 0.000 0.508 325 T N -3.842 110.655 114.554 -0.095 0.000 2.907 325 T HA 0.452 4.802 4.350 0.000 0.000 0.292 325 T C 0.490 175.091 174.700 -0.164 0.000 1.043 325 T CA -0.607 61.421 62.100 -0.119 0.000 1.003 325 T CB 2.183 70.998 68.868 -0.088 0.000 1.084 325 T HN -0.176 nan 8.240 nan 0.000 0.483 326 E N 0.415 120.499 120.200 -0.193 0.000 2.106 326 E HA -0.078 4.272 4.350 0.000 0.000 0.192 326 E C 1.886 178.372 176.600 -0.190 0.000 0.984 326 E CA 1.141 57.393 56.400 -0.247 0.000 0.806 326 E CB -0.101 29.463 29.700 -0.226 0.000 0.750 326 E HN 0.841 nan 8.360 nan 0.000 0.458 327 E N 0.850 120.967 120.200 -0.139 0.000 2.038 327 E HA -0.156 4.194 4.350 0.000 0.000 0.195 327 E C 1.766 178.292 176.600 -0.124 0.000 1.000 327 E CA 1.363 57.695 56.400 -0.114 0.000 0.803 327 E CB -0.259 29.388 29.700 -0.088 0.000 0.750 327 E HN 0.319 nan 8.360 nan 0.000 0.448 328 I N -0.226 120.264 120.570 -0.134 0.000 2.439 328 I HA -0.173 3.998 4.170 0.000 0.000 0.251 328 I C 2.176 178.175 176.117 -0.197 0.000 1.139 328 I CA 0.475 61.668 61.300 -0.177 0.000 1.438 328 I CB -0.115 37.771 38.000 -0.190 0.000 1.085 328 I HN 0.035 nan 8.210 nan 0.000 0.427 329 V N 1.181 121.009 119.914 -0.144 0.000 2.358 329 V HA -0.232 3.888 4.120 0.000 0.000 0.246 329 V C 2.768 178.765 176.094 -0.161 0.000 1.047 329 V CA 1.906 64.142 62.300 -0.107 0.000 1.035 329 V CB -0.875 30.840 31.823 -0.180 0.000 0.658 329 V HN 0.471 nan 8.190 nan 0.000 0.452 330 A N -0.777 121.939 122.820 -0.173 0.000 1.933 330 A HA -0.273 4.047 4.320 0.000 0.000 0.218 330 A C 2.182 179.718 177.584 -0.081 0.000 1.175 330 A CA 1.830 53.789 52.037 -0.130 0.000 0.628 330 A CB -0.448 18.482 19.000 -0.116 0.000 0.814 330 A HN 0.620 nan 8.150 nan 0.000 0.444 331 Q N -0.899 118.847 119.800 -0.090 0.000 2.084 331 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 331 Q C 2.465 178.449 176.000 -0.027 0.000 0.978 331 Q CA 1.684 57.442 55.803 -0.075 0.000 0.844 331 Q CB -0.271 28.402 28.738 -0.107 0.000 0.898 331 Q HN 0.642 nan 8.270 nan 0.000 0.426 332 S N 0.319 116.015 115.700 -0.006 0.000 2.368 332 S HA -0.090 4.380 4.470 0.000 0.000 0.224 332 S C 1.910 176.656 174.600 0.244 0.000 1.029 332 S CA 0.681 58.979 58.200 0.164 0.000 0.988 332 S CB -0.132 63.200 63.200 0.221 0.000 0.838 332 S HN 0.261 nan 8.310 nan 0.000 0.462 333 I N 1.481 122.128 120.570 0.128 0.000 2.142 333 I HA -0.201 3.969 4.170 0.000 0.000 0.240 333 I C 2.770 179.001 176.117 0.190 0.000 1.078 333 I CA 1.204 62.583 61.300 0.130 0.000 1.343 333 I CB -0.587 37.369 38.000 -0.074 0.000 1.046 333 I HN 0.356 nan 8.210 nan 0.000 0.405 334 A N 0.643 123.524 122.820 0.101 0.000 1.908 334 A HA -0.256 4.064 4.320 0.000 0.000 0.218 334 A C 2.246 179.906 177.584 0.128 0.000 1.181 334 A CA 1.794 53.885 52.037 0.090 0.000 0.627 334 A CB -0.889 18.118 19.000 0.012 0.000 0.818 334 A HN 0.416 nan 8.150 nan 0.000 0.445 335 L N -0.504 120.794 121.223 0.125 0.000 2.083 335 L HA -0.060 4.280 4.340 0.000 0.000 0.209 335 L C 2.510 179.551 176.870 0.286 0.000 1.083 335 L CA 2.503 57.425 54.840 0.135 0.000 0.752 335 L CB -0.775 41.301 42.059 0.028 0.000 0.899 335 L HN 0.308 nan 8.230 nan 0.000 0.433 336 S N -1.713 114.229 115.700 0.404 0.000 2.368 336 S HA -0.173 4.297 4.470 0.000 0.000 0.224 336 S C 2.214 177.024 174.600 0.350 0.000 1.029 336 S CA 1.353 59.865 58.200 0.520 0.000 0.988 336 S CB -0.399 63.197 63.200 0.660 0.000 0.838 336 S HN 0.673 nan 8.310 nan 0.000 0.462 337 S N 0.947 116.871 115.700 0.373 0.000 2.348 337 S HA -0.027 4.443 4.470 0.000 0.000 0.221 337 S C 1.895 176.541 174.600 0.078 0.000 1.033 337 S CA 1.071 59.406 58.200 0.225 0.000 1.010 337 S CB -0.588 62.786 63.200 0.290 0.000 0.891 337 S HN 0.458 nan 8.310 nan 0.000 0.442 338 L N 1.099 122.408 121.223 0.143 0.000 2.043 338 L HA -0.132 4.208 4.340 0.000 0.000 0.212 338 L C 2.503 179.396 176.870 0.038 0.000 1.075 338 L CA 1.964 56.896 54.840 0.153 0.000 0.752 338 L CB -1.045 41.194 42.059 0.300 0.000 0.891 338 L HN 0.520 nan 8.230 nan 0.000 0.432 339 M N -1.730 117.932 119.600 0.104 0.000 2.229 339 M HA -0.158 4.322 4.480 0.000 0.000 0.264 339 M C 2.167 178.406 176.300 -0.102 0.000 1.063 339 M CA 1.016 56.313 55.300 -0.004 0.000 1.114 339 M CB -0.283 32.447 32.600 0.217 0.000 1.387 339 M HN 0.074 nan 8.290 nan 0.000 0.420 340 V N 0.318 120.147 119.914 -0.141 0.000 2.379 340 V HA -0.162 3.958 4.120 0.000 0.000 0.245 340 V C 2.644 178.648 176.094 -0.149 0.000 1.044 340 V CA 1.793 63.953 62.300 -0.234 0.000 1.036 340 V CB -1.045 30.438 31.823 -0.568 0.000 0.664 340 V HN 0.484 nan 8.190 nan 0.000 0.453 341 A N -0.738 122.012 122.820 -0.117 0.000 1.978 341 A HA -0.254 4.066 4.320 0.000 0.000 0.220 341 A C 2.168 179.694 177.584 -0.096 0.000 1.170 341 A CA 1.661 53.659 52.037 -0.064 0.000 0.636 341 A CB -0.341 18.642 19.000 -0.028 0.000 0.810 341 A HN 0.547 nan 8.150 nan 0.000 0.448 342 Q N -1.055 118.638 119.800 -0.177 0.000 2.212 342 Q HA 0.101 4.441 4.340 0.000 0.000 0.199 342 Q C 2.373 178.320 176.000 -0.089 0.000 0.950 342 Q CA 1.276 56.970 55.803 -0.183 0.000 0.863 342 Q CB -0.539 27.942 28.738 -0.429 0.000 0.944 342 Q HN 0.651 nan 8.270 nan 0.000 0.465 343 A N 0.945 123.709 122.820 -0.094 0.000 1.968 343 A HA -0.084 4.236 4.320 0.000 0.000 0.217 343 A C 2.154 179.698 177.584 -0.067 0.000 1.169 343 A CA 0.619 52.620 52.037 -0.060 0.000 0.638 343 A CB -0.542 18.412 19.000 -0.078 0.000 0.812 343 A HN 0.256 nan 8.150 nan 0.000 0.446 344 I N 0.101 120.625 120.570 -0.077 0.000 2.091 344 I HA -0.227 3.943 4.170 0.000 0.000 0.239 344 I C -0.497 175.584 176.117 -0.061 0.000 1.061 344 I CA 1.863 63.120 61.300 -0.071 0.000 1.317 344 I CB -1.301 36.668 38.000 -0.052 0.000 1.031 344 I HN 0.196 nan 8.210 nan 0.000 0.401 345 P HA -0.159 nan 4.420 nan 0.000 0.216 345 P C 1.825 179.090 177.300 -0.059 0.000 1.150 345 P CA 1.473 64.539 63.100 -0.056 0.000 0.837 345 P CB -0.023 31.639 31.700 -0.064 0.000 0.786 346 L N -2.089 119.099 121.223 -0.059 0.000 2.217 346 L HA -0.019 4.321 4.340 0.000 0.000 0.211 346 L C 0.562 177.408 176.870 -0.041 0.000 1.107 346 L CA 0.900 55.711 54.840 -0.049 0.000 0.783 346 L CB -0.185 41.855 42.059 -0.030 0.000 0.919 346 L HN -0.175 nan 8.230 nan 0.000 0.442 347 V N -0.528 119.357 119.914 -0.048 0.000 3.076 347 V HA 0.537 4.657 4.120 0.000 0.000 0.374 347 V C 0.046 176.100 176.094 -0.067 0.000 1.303 347 V CA -0.252 62.017 62.300 -0.051 0.000 1.602 347 V CB 0.504 32.297 31.823 -0.049 0.000 1.167 347 V HN 0.253 nan 8.190 nan 0.000 0.596 348 G N 0.674 109.435 108.800 -0.065 0.000 2.721 348 G HA2 0.756 4.717 3.960 0.000 0.000 0.296 348 G HA3 0.756 4.717 3.960 0.000 0.000 0.296 348 G C -1.024 173.837 174.900 -0.065 0.000 1.383 348 G CA -0.104 44.950 45.100 -0.077 0.000 0.788 348 G HN 0.235 nan 8.290 nan 0.000 0.500 349 E N -0.378 119.779 120.200 -0.072 0.000 4.230 349 E HA 0.358 4.708 4.350 0.000 0.000 0.218 349 E C -0.293 176.275 176.600 -0.053 0.000 1.140 349 E CA -0.385 55.980 56.400 -0.057 0.000 1.405 349 E CB -0.360 29.306 29.700 -0.055 0.000 1.193 349 E HN 1.067 nan 8.360 nan 0.000 0.423 350 L N -3.485 117.711 121.223 -0.045 0.000 3.048 350 L HA 0.528 4.868 4.340 0.000 0.000 0.290 350 L C -1.277 175.590 176.870 -0.003 0.000 0.967 350 L CA -1.420 53.404 54.840 -0.027 0.000 1.033 350 L CB 1.339 43.371 42.059 -0.045 0.000 1.616 350 L HN -0.165 nan 8.230 nan 0.000 0.357 351 V N 3.112 123.041 119.914 0.025 0.000 2.326 351 V HA 0.098 4.218 4.120 0.000 0.000 0.249 351 V C 0.985 177.126 176.094 0.078 0.000 1.114 351 V CA 0.587 62.916 62.300 0.048 0.000 1.028 351 V CB -0.509 31.351 31.823 0.061 0.000 1.170 351 V HN 0.900 nan 8.190 nan 0.000 0.494 352 D N 6.112 126.542 120.400 0.051 0.000 2.127 352 D HA -0.333 4.307 4.640 0.000 0.000 0.190 352 D C 1.784 178.138 176.300 0.090 0.000 1.000 352 D CA 2.305 56.342 54.000 0.061 0.000 0.839 352 D CB -0.210 40.598 40.800 0.012 0.000 0.955 352 D HN 0.727 nan 8.370 nan 0.000 0.446 353 I N -0.499 120.112 120.570 0.067 0.000 2.315 353 I HA -0.078 4.092 4.170 0.000 0.000 0.251 353 I C 2.580 178.760 176.117 0.104 0.000 1.125 353 I CA 1.844 63.188 61.300 0.073 0.000 1.392 353 I CB -0.916 37.119 38.000 0.057 0.000 1.065 353 I HN 0.048 nan 8.210 nan 0.000 0.424 354 G N 1.048 109.924 108.800 0.127 0.000 2.505 354 G HA2 -0.254 3.707 3.960 0.000 0.000 0.214 354 G HA3 -0.254 3.707 3.960 0.000 0.000 0.214 354 G C 1.458 176.496 174.900 0.230 0.000 1.237 354 G CA 0.953 46.153 45.100 0.167 0.000 0.802 354 G HN 0.446 nan 8.290 nan 0.000 0.549 355 F N 2.539 122.551 119.950 0.103 0.000 2.046 355 F HA 0.007 4.535 4.527 0.001 0.000 0.297 355 F C 2.893 178.794 175.800 0.169 0.000 1.123 355 F CA 1.579 59.649 58.000 0.117 0.000 1.199 355 F CB -0.642 38.399 39.000 0.067 0.000 0.972 355 F HN 0.251 nan 8.300 nan 0.000 0.474 356 A N 0.666 123.526 122.820 0.067 0.000 1.869 356 A HA -0.254 4.066 4.320 0.000 0.000 0.218 356 A C 2.401 180.028 177.584 0.071 0.000 1.203 356 A CA 2.758 54.781 52.037 -0.024 0.000 0.638 356 A CB -1.783 17.217 19.000 -0.001 0.000 0.831 356 A HN 0.613 nan 8.150 nan 0.000 0.450 357 A N -3.153 119.720 122.820 0.089 0.000 2.067 357 A HA 0.170 4.490 4.320 0.000 0.000 0.219 357 A C 1.888 179.564 177.584 0.152 0.000 1.158 357 A CA 1.811 53.919 52.037 0.118 0.000 0.661 357 A CB -0.367 18.697 19.000 0.107 0.000 0.801 357 A HN 0.834 nan 8.150 nan 0.000 0.452 358 Y N -0.900 119.376 120.300 -0.039 0.000 3.154 358 Y HA 0.242 4.792 4.550 0.000 0.000 0.179 358 Y C 1.637 177.461 175.900 -0.127 0.000 0.900 358 Y CA 0.583 58.650 58.100 -0.055 0.000 1.743 358 Y CB -0.373 38.080 38.460 -0.013 0.000 1.362 358 Y HN 0.160 nan 8.280 nan 0.000 0.414 359 N N 0.474 118.737 118.700 -0.727 0.000 2.443 359 N HA -0.149 4.591 4.740 0.000 0.000 0.184 359 N C 1.511 176.614 175.510 -0.680 0.000 1.037 359 N CA 1.166 53.762 53.050 -0.757 0.000 0.896 359 N CB -0.557 37.765 38.487 -0.274 0.000 0.959 359 N HN 0.466 nan 8.380 nan 0.000 0.442 360 F N 0.273 119.569 119.950 -1.090 0.000 2.187 360 F HA -0.003 4.524 4.527 0.000 0.000 0.295 360 F C 1.870 177.461 175.800 -0.348 0.000 1.091 360 F CA 0.742 58.171 58.000 -0.952 0.000 1.308 360 F CB -0.283 38.109 39.000 -1.014 0.000 1.030 360 F HN -0.181 nan 8.300 nan 0.000 0.487 361 V N 0.507 120.152 119.914 -0.449 0.000 2.379 361 V HA -0.182 3.938 4.120 0.000 0.000 0.245 361 V C 2.423 178.313 176.094 -0.340 0.000 1.044 361 V CA 1.807 63.892 62.300 -0.359 0.000 1.036 361 V CB -0.683 31.084 31.823 -0.094 0.000 0.664 361 V HN 0.215 nan 8.190 nan 0.000 0.453 362 E N 0.232 120.237 120.200 -0.325 0.000 2.085 362 E HA -0.214 4.137 4.350 0.000 0.000 0.194 362 E C 2.497 178.931 176.600 -0.277 0.000 0.994 362 E CA 1.814 58.050 56.400 -0.274 0.000 0.801 362 E CB -0.551 28.945 29.700 -0.340 0.000 0.743 362 E HN 0.532 nan 8.360 nan 0.000 0.453 363 S N 0.332 115.847 115.700 -0.308 0.000 2.355 363 S HA -0.038 4.432 4.470 0.000 0.000 0.222 363 S C 2.046 176.511 174.600 -0.226 0.000 1.031 363 S CA 0.623 58.688 58.200 -0.225 0.000 0.993 363 S CB -0.157 62.951 63.200 -0.153 0.000 0.859 363 S HN 0.259 nan 8.310 nan 0.000 0.453 364 I N 0.802 121.169 120.570 -0.337 0.000 2.394 364 I HA -0.106 4.065 4.170 0.000 0.000 0.251 364 I C 1.910 177.977 176.117 -0.083 0.000 1.136 364 I CA 1.045 62.228 61.300 -0.193 0.000 1.425 364 I CB -0.123 37.673 38.000 -0.338 0.000 1.079 364 I HN 0.361 nan 8.210 nan 0.000 0.425 365 I N 0.960 121.370 120.570 -0.266 0.000 2.208 365 I HA -0.383 3.788 4.170 0.000 0.000 0.245 365 I C 2.205 177.983 176.117 -0.565 0.000 1.097 365 I CA 1.985 63.017 61.300 -0.446 0.000 1.363 365 I CB -0.512 37.237 38.000 -0.418 0.000 1.051 365 I HN 0.373 nan 8.210 nan 0.000 0.413 366 N N 0.989 119.452 118.700 -0.395 0.000 2.104 366 N HA -0.177 4.564 4.740 0.000 0.000 0.190 366 N C 1.803 177.114 175.510 -0.332 0.000 1.024 366 N CA 1.356 54.190 53.050 -0.360 0.000 0.853 366 N CB -0.142 38.219 38.487 -0.211 0.000 1.008 366 N HN 0.238 nan 8.380 nan 0.000 0.424 367 L N -1.056 120.047 121.223 -0.200 0.000 2.217 367 L HA -0.050 4.290 4.340 0.000 0.000 0.211 367 L C 1.590 178.322 176.870 -0.230 0.000 1.107 367 L CA 0.463 55.202 54.840 -0.170 0.000 0.783 367 L CB -0.404 41.604 42.059 -0.086 0.000 0.919 367 L HN 0.178 nan 8.230 nan 0.000 0.442 368 F N 0.615 120.312 119.950 -0.422 0.000 2.146 368 F HA -0.203 4.324 4.527 0.000 0.000 0.298 368 F C 2.718 178.073 175.800 -0.742 0.000 1.096 368 F CA 1.424 59.118 58.000 -0.509 0.000 1.275 368 F CB -0.373 38.481 39.000 -0.244 0.000 1.008 368 F HN 0.053 nan 8.300 nan 0.000 0.480 369 Q N -0.566 118.892 119.800 -0.570 0.000 2.124 369 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 369 Q C 2.360 177.872 176.000 -0.813 0.000 0.977 369 Q CA 1.552 56.894 55.803 -0.769 0.000 0.850 369 Q CB -0.458 27.536 28.738 -1.240 0.000 0.901 369 Q HN 0.250 nan 8.270 nan 0.000 0.429 370 V N 0.102 119.620 119.914 -0.660 0.000 2.261 370 V HA -0.243 3.877 4.120 0.000 0.000 0.246 370 V C 2.175 178.159 176.094 -0.183 0.000 1.047 370 V CA 1.593 63.686 62.300 -0.345 0.000 1.015 370 V CB -0.383 31.319 31.823 -0.201 0.000 0.642 370 V HN 0.201 nan 8.190 nan 0.000 0.446 371 V N -0.464 119.337 119.914 -0.188 0.000 2.427 371 V HA -0.276 3.844 4.120 0.000 0.000 0.248 371 V C 2.188 178.363 176.094 0.135 0.000 1.051 371 V CA 2.176 64.441 62.300 -0.059 0.000 1.048 371 V CB -1.001 30.767 31.823 -0.093 0.000 0.666 371 V HN 0.676 nan 8.190 nan 0.000 0.456 372 H N -0.140 118.955 119.070 0.040 0.000 2.353 372 H HA -0.151 4.405 4.556 0.001 0.000 0.300 372 H C 2.472 177.841 175.328 0.069 0.000 1.090 372 H CA 1.313 57.421 56.048 0.100 0.000 1.327 372 H CB -0.034 29.806 29.762 0.130 0.000 1.383 372 H HN 0.436 nan 8.280 nan 0.000 0.508 373 N N 0.722 119.509 118.700 0.146 0.000 2.205 373 N HA -0.145 4.596 4.740 0.000 0.000 0.186 373 N C 1.551 177.086 175.510 0.042 0.000 1.015 373 N CA 1.212 54.327 53.050 0.107 0.000 0.862 373 N CB 0.122 38.711 38.487 0.170 0.000 0.986 373 N HN 0.189 nan 8.380 nan 0.000 0.429 374 S N -0.361 115.339 115.700 0.001 0.000 2.371 374 S HA -0.047 4.424 4.470 0.000 0.000 0.224 374 S C 1.504 176.011 174.600 -0.155 0.000 1.029 374 S CA 0.646 58.780 58.200 -0.110 0.000 0.978 374 S CB -0.384 62.694 63.200 -0.203 0.000 0.833 374 S HN 0.419 nan 8.310 nan 0.000 0.466 375 Y N 2.282 122.569 120.300 -0.022 0.000 2.509 375 Y HA 0.076 4.626 4.550 0.000 0.000 0.293 375 Y C 2.108 177.971 175.900 -0.060 0.000 1.133 375 Y CA 0.362 58.434 58.100 -0.046 0.000 1.283 375 Y CB -0.289 38.142 38.460 -0.048 0.000 1.001 375 Y HN 0.197 nan 8.280 nan 0.000 0.555 376 N N 0.032 118.774 118.700 0.071 0.000 2.354 376 N HA -0.029 4.712 4.740 0.000 0.000 0.179 376 N C 0.291 175.776 175.510 -0.042 0.000 1.021 376 N CA 0.532 53.585 53.050 0.005 0.000 0.887 376 N CB -0.015 38.471 38.487 -0.002 0.000 0.974 376 N HN 0.212 nan 8.380 nan 0.000 0.437 377 R N 0.933 121.400 120.500 -0.055 0.000 2.539 377 R HA 0.253 4.593 4.340 0.000 0.000 0.275 377 R C -2.240 173.998 176.300 -0.104 0.000 1.077 377 R CA -1.369 54.681 56.100 -0.083 0.000 1.097 377 R CB 0.084 30.334 30.300 -0.083 0.000 1.018 377 R HN -0.017 nan 8.270 nan 0.000 0.483 378 P HA 0.053 nan 4.420 nan 0.000 0.267 378 P C -1.268 175.897 177.300 -0.225 0.000 1.209 378 P CA 0.432 63.439 63.100 -0.155 0.000 0.763 378 P CB 1.059 32.672 31.700 -0.145 0.000 0.816 379 A N 3.069 125.734 122.820 -0.259 0.000 2.602 379 A HA 0.657 4.978 4.320 0.000 0.000 0.290 379 A C -1.807 175.599 177.584 -0.296 0.000 1.114 379 A CA -0.501 51.351 52.037 -0.308 0.000 0.683 379 A CB 0.902 19.789 19.000 -0.188 0.000 1.281 379 A HN 0.308 nan 8.150 nan 0.000 0.416 380 Y N 1.045 121.313 120.300 -0.053 0.000 2.328 380 Y HA 0.546 5.096 4.550 0.000 0.000 0.337 380 Y C 1.029 176.892 175.900 -0.062 0.000 1.008 380 Y CA -0.647 57.418 58.100 -0.059 0.000 1.129 380 Y CB 1.660 40.147 38.460 0.046 0.000 1.185 380 Y HN 0.597 nan 8.280 nan 0.000 0.476 381 S N 4.796 120.481 115.700 -0.025 0.000 2.608 381 S HA 0.291 4.761 4.470 0.000 0.000 0.261 381 S C -2.424 172.322 174.600 0.243 0.000 1.314 381 S CA -1.097 57.095 58.200 -0.013 0.000 0.992 381 S CB 0.319 63.378 63.200 -0.235 0.000 0.935 381 S HN 0.380 nan 8.310 nan 0.000 0.564 382 P HA 0.186 nan 4.420 nan 0.000 0.266 382 P C 0.740 178.435 177.300 0.659 0.000 1.195 382 P CA 0.981 64.300 63.100 0.364 0.000 0.768 382 P CB 0.208 32.006 31.700 0.163 0.000 0.838 383 G N 0.979 110.119 108.800 0.567 0.000 2.179 383 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 383 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 383 G C 0.031 175.218 174.900 0.478 0.000 0.977 383 G CA -0.295 45.112 45.100 0.511 0.000 0.641 383 G HN 0.687 nan 8.290 nan 0.000 0.533 384 H N 0.510 119.817 119.070 0.395 0.000 2.457 384 H HA 0.439 4.995 4.556 0.000 0.000 0.335 384 H C 1.012 176.372 175.328 0.053 0.000 1.115 384 H CA -0.152 56.039 56.048 0.239 0.000 1.219 384 H CB 1.524 31.336 29.762 0.083 0.000 1.471 384 H HN 0.126 nan 8.280 nan 0.000 0.491 385 K N 0.122 120.542 120.400 0.032 0.000 1.867 385 K HA -0.230 4.090 4.320 0.000 0.000 0.140 385 K C 1.216 177.902 176.600 0.144 0.000 1.408 385 K CA 1.918 58.120 56.287 -0.142 0.000 0.461 385 K CB -1.649 30.450 32.500 -0.668 0.000 0.594 385 K HN 0.814 nan 8.250 nan 0.000 0.888 386 T N -0.021 114.591 114.554 0.097 0.000 3.188 386 T HA 0.080 4.431 4.350 0.000 0.000 0.250 386 T C 0.521 175.333 174.700 0.186 0.000 1.077 386 T CA -0.071 62.137 62.100 0.180 0.000 0.967 386 T CB 0.272 69.224 68.868 0.140 0.000 1.006 386 T HN 0.195 nan 8.240 nan 0.000 0.552 387 Q N 3.543 123.466 119.800 0.205 0.000 2.313 387 Q HA 0.299 4.640 4.340 0.000 0.000 0.266 387 Q C -2.328 173.806 176.000 0.224 0.000 0.989 387 Q CA -2.299 53.634 55.803 0.216 0.000 0.890 387 Q CB 1.110 30.003 28.738 0.259 0.000 1.200 387 Q HN 0.349 nan 8.270 nan 0.000 0.396 388 P HA 0.161 nan 4.420 nan 0.000 0.277 388 P C -0.950 176.492 177.300 0.238 0.000 1.240 388 P CA -0.380 62.831 63.100 0.186 0.000 0.798 388 P CB 0.593 32.376 31.700 0.138 0.000 0.979 389 F N 2.868 122.873 119.950 0.091 0.000 2.361 389 F HA 0.380 4.908 4.527 0.001 0.000 0.364 389 F C -0.511 175.357 175.800 0.115 0.000 1.117 389 F CA -0.718 57.344 58.000 0.104 0.000 1.071 389 F CB 0.418 39.456 39.000 0.062 0.000 1.188 389 F HN 0.050 nan 8.300 nan 0.000 0.464 390 L N 6.858 128.077 121.223 -0.007 0.000 2.262 390 L HA 0.444 4.784 4.340 0.000 0.000 0.288 390 L C -1.053 175.869 176.870 0.087 0.000 1.035 390 L CA -0.566 54.319 54.840 0.075 0.000 0.820 390 L CB 0.843 42.923 42.059 0.034 0.000 1.204 390 L HN 0.648 nan 8.230 nan 0.000 0.424 391 H N 2.307 121.449 119.070 0.119 0.000 3.123 391 H HA 0.199 4.755 4.556 0.000 0.000 0.346 391 H C -0.586 174.899 175.328 0.262 0.000 1.138 391 H CA -0.588 55.540 56.048 0.133 0.000 1.273 391 H CB 1.335 31.203 29.762 0.176 0.000 1.926 391 H HN 0.549 nan 8.280 nan 0.000 0.524 392 D N 3.553 123.768 120.400 -0.310 0.000 2.911 392 D HA -0.171 4.469 4.640 0.000 0.000 0.227 392 D C 1.198 177.501 176.300 0.006 0.000 1.164 392 D CA 2.517 56.430 54.000 -0.145 0.000 0.782 392 D CB -1.284 39.381 40.800 -0.224 0.000 1.094 392 D HN 1.228 nan 8.370 nan 0.000 0.425 393 G N -2.148 106.644 108.800 -0.014 0.000 2.194 393 G HA2 -0.352 3.608 3.960 0.000 0.000 0.236 393 G HA3 -0.352 3.608 3.960 0.000 0.000 0.236 393 G C 0.226 175.069 174.900 -0.095 0.000 0.987 393 G CA 0.293 45.338 45.100 -0.092 0.000 0.635 393 G HN 0.436 nan 8.290 nan 0.000 0.520 394 Y N 0.651 121.002 120.300 0.084 0.000 2.392 394 Y HA 0.671 5.221 4.550 0.001 0.000 0.323 394 Y C 0.654 176.622 175.900 0.113 0.000 1.291 394 Y CA -0.126 58.033 58.100 0.100 0.000 1.345 394 Y CB 1.630 40.152 38.460 0.103 0.000 1.320 394 Y HN 0.627 nan 8.280 nan 0.000 0.518 395 A N 1.134 124.131 122.820 0.296 0.000 2.442 395 A HA 0.666 4.986 4.320 0.000 0.000 0.284 395 A C -1.486 176.199 177.584 0.168 0.000 1.058 395 A CA -0.596 51.564 52.037 0.205 0.000 0.738 395 A CB 0.388 19.473 19.000 0.142 0.000 1.242 395 A HN 0.758 nan 8.150 nan 0.000 0.421 396 V N 0.477 120.482 119.914 0.152 0.000 2.823 396 V HA 1.022 5.143 4.120 0.000 0.000 0.312 396 V C -0.305 175.809 176.094 0.033 0.000 1.072 396 V CA -0.100 62.228 62.300 0.047 0.000 0.937 396 V CB 1.448 33.238 31.823 -0.055 0.000 1.013 396 V HN 1.831 nan 8.190 nan 0.000 0.430 397 S N 1.507 117.187 115.700 -0.033 0.000 2.587 397 S HA 0.649 5.119 4.470 0.000 0.000 0.269 397 S C -1.466 173.113 174.600 -0.036 0.000 1.154 397 S CA -0.897 57.297 58.200 -0.009 0.000 0.824 397 S CB 0.888 64.148 63.200 0.101 0.000 1.118 397 S HN 0.930 nan 8.310 nan 0.000 0.462 398 W N 1.988 123.325 121.300 0.062 0.000 2.238 398 W HA 0.387 5.047 4.660 0.000 0.000 0.321 398 W C 1.699 178.251 176.519 0.056 0.000 1.293 398 W CA 0.044 57.423 57.345 0.058 0.000 1.204 398 W CB 0.481 29.978 29.460 0.062 0.000 1.167 398 W HN 0.964 nan 8.180 nan 0.000 0.553 399 N N 0.788 119.664 118.700 0.292 0.000 2.104 399 N HA -0.158 4.582 4.740 0.000 0.000 0.190 399 N C 0.557 176.166 175.510 0.166 0.000 1.024 399 N CA 1.868 55.029 53.050 0.185 0.000 0.853 399 N CB 0.115 38.695 38.487 0.155 0.000 1.008 399 N HN 0.460 nan 8.380 nan 0.000 0.424 400 T N -5.400 109.261 114.554 0.178 0.000 2.841 400 T HA 0.371 4.721 4.350 0.000 0.000 0.296 400 T C 0.983 175.733 174.700 0.084 0.000 1.166 400 T CA -0.629 61.537 62.100 0.110 0.000 1.007 400 T CB 1.066 69.976 68.868 0.069 0.000 1.253 400 T HN -0.235 nan 8.240 nan 0.000 0.511 401 V N 0.683 120.615 119.914 0.029 0.000 2.427 401 V HA -0.066 4.054 4.120 0.000 0.000 0.248 401 V C 2.804 178.842 176.094 -0.092 0.000 1.051 401 V CA 2.374 64.649 62.300 -0.041 0.000 1.048 401 V CB -0.924 30.882 31.823 -0.029 0.000 0.666 401 V HN 1.028 nan 8.190 nan 0.000 0.456 402 E N 0.621 120.793 120.200 -0.047 0.000 2.153 402 E HA -0.230 4.121 4.350 0.000 0.000 0.194 402 E C 1.832 178.384 176.600 -0.079 0.000 0.988 402 E CA 1.463 57.830 56.400 -0.056 0.000 0.811 402 E CB -0.375 29.307 29.700 -0.029 0.000 0.746 402 E HN 0.591 nan 8.360 nan 0.000 0.466 403 D N -0.471 119.898 120.400 -0.052 0.000 2.178 403 D HA -0.133 4.508 4.640 0.000 0.000 0.201 403 D C 1.750 177.856 176.300 -0.323 0.000 0.980 403 D CA 1.557 55.562 54.000 0.007 0.000 0.842 403 D CB -0.245 40.690 40.800 0.225 0.000 0.948 403 D HN 0.339 nan 8.370 nan 0.000 0.472 404 S N -0.093 115.131 115.700 -0.793 0.000 2.561 404 S HA 0.003 4.473 4.470 0.000 0.000 0.225 404 S C 1.017 175.176 174.600 -0.735 0.000 0.977 404 S CA -0.064 57.147 58.200 -1.648 0.000 0.926 404 S CB -0.133 62.201 63.200 -1.444 0.000 0.769 404 S HN 0.125 nan 8.310 nan 0.000 0.533 405 I N 1.997 122.361 120.570 -0.344 0.000 2.336 405 I HA 0.395 4.565 4.170 0.000 0.000 0.292 405 I C -0.489 175.590 176.117 -0.063 0.000 0.991 405 I CA -0.748 60.462 61.300 -0.149 0.000 1.227 405 I CB 1.493 39.450 38.000 -0.071 0.000 1.366 405 I HN 0.121 nan 8.210 nan 0.000 0.466 406 I N 6.933 127.415 120.570 -0.146 0.000 2.307 406 I HA 0.304 4.474 4.170 0.000 0.000 0.287 406 I C 0.316 176.393 176.117 -0.067 0.000 1.054 406 I CA -0.482 60.692 61.300 -0.210 0.000 1.218 406 I CB 0.390 38.038 38.000 -0.587 0.000 1.398 406 I HN 0.487 nan 8.210 nan 0.000 0.475 407 R N 3.597 124.149 120.500 0.088 0.000 2.441 407 R HA 0.464 4.804 4.340 0.000 0.000 0.284 407 R C 0.040 176.442 176.300 0.169 0.000 1.070 407 R CA -0.127 56.075 56.100 0.171 0.000 1.047 407 R CB 1.603 32.053 30.300 0.251 0.000 1.016 407 R HN 0.477 nan 8.270 nan 0.000 0.477 408 T N -0.927 113.691 114.554 0.107 0.000 2.888 408 T HA 0.537 4.887 4.350 0.000 0.000 0.288 408 T C 0.277 175.005 174.700 0.048 0.000 1.063 408 T CA 0.291 62.343 62.100 -0.079 0.000 1.010 408 T CB 1.534 70.335 68.868 -0.111 0.000 1.214 408 T HN 0.751 nan 8.240 nan 0.000 0.533 409 G N 1.374 110.120 108.800 -0.091 0.000 2.140 409 G HA2 -0.027 3.933 3.960 0.000 0.000 0.211 409 G HA3 -0.027 3.933 3.960 0.000 0.000 0.211 409 G C -0.200 174.779 174.900 0.132 0.000 1.013 409 G CA 0.301 45.419 45.100 0.029 0.000 0.705 409 G HN 1.360 nan 8.290 nan 0.000 0.508 410 F N -2.303 117.623 119.950 -0.041 0.000 2.713 410 F HA 0.785 5.313 4.527 0.000 0.000 0.311 410 F C -0.622 175.141 175.800 -0.063 0.000 1.141 410 F CA -1.702 56.274 58.000 -0.040 0.000 0.939 410 F CB 0.858 39.840 39.000 -0.030 0.000 1.325 410 F HN 0.049 nan 8.300 nan 0.000 0.453 411 Q N 1.375 121.243 119.800 0.114 0.000 2.290 411 Q HA 0.692 5.032 4.340 0.000 0.000 0.259 411 Q C -0.019 176.072 176.000 0.153 0.000 0.941 411 Q CA -0.294 55.499 55.803 -0.018 0.000 0.912 411 Q CB 1.809 30.550 28.738 0.005 0.000 1.244 411 Q HN 1.173 nan 8.270 nan 0.000 0.441 412 G N 1.773 110.570 108.800 -0.005 0.000 2.368 412 G HA2 0.096 4.056 3.960 0.000 0.000 0.269 412 G HA3 0.096 4.056 3.960 0.000 0.000 0.269 412 G C -1.692 173.281 174.900 0.122 0.000 1.291 412 G CA -0.677 44.524 45.100 0.169 0.000 0.903 412 G HN 0.625 nan 8.290 nan 0.000 0.483 413 E N -1.458 118.923 120.200 0.302 0.000 2.393 413 E HA 0.809 5.159 4.350 0.000 0.000 0.265 413 E C -0.530 176.256 176.600 0.309 0.000 0.941 413 E CA -0.295 56.284 56.400 0.298 0.000 0.801 413 E CB 2.195 32.078 29.700 0.303 0.000 1.313 413 E HN 1.400 nan 8.360 nan 0.000 0.435 414 S N -0.784 115.082 115.700 0.277 0.000 2.565 414 S HA 0.753 5.223 4.470 0.000 0.000 0.269 414 S C -0.568 174.078 174.600 0.078 0.000 1.153 414 S CA -0.520 57.801 58.200 0.201 0.000 0.835 414 S CB 1.362 64.779 63.200 0.362 0.000 1.122 414 S HN 0.895 nan 8.310 nan 0.000 0.462 415 G N 0.549 109.230 108.800 -0.198 0.000 2.524 415 G HA2 0.716 4.676 3.960 0.000 0.000 0.310 415 G HA3 0.716 4.676 3.960 0.000 0.000 0.310 415 G C -1.575 172.913 174.900 -0.687 0.000 1.279 415 G CA -0.624 44.274 45.100 -0.337 0.000 0.974 415 G HN 0.746 nan 8.290 nan 0.000 0.484 416 H N 1.336 120.258 119.070 -0.247 0.000 2.934 416 H HA 0.242 4.798 4.556 0.000 0.000 0.340 416 H C -1.202 174.156 175.328 0.051 0.000 1.008 416 H CA -0.647 55.419 56.048 0.029 0.000 1.317 416 H CB 2.559 32.433 29.762 0.186 0.000 1.670 416 H HN 0.423 nan 8.280 nan 0.000 0.516 417 D N 3.734 124.277 120.400 0.240 0.000 2.198 417 D HA 0.364 5.004 4.640 0.000 0.000 0.245 417 D C 0.249 176.683 176.300 0.222 0.000 1.079 417 D CA -0.227 53.899 54.000 0.211 0.000 0.854 417 D CB 2.272 43.190 40.800 0.197 0.000 1.148 417 D HN 0.403 nan 8.370 nan 0.000 0.456 418 I N 2.138 122.751 120.570 0.072 0.000 2.418 418 I HA 0.146 4.317 4.170 0.000 0.000 0.287 418 I C 0.220 176.325 176.117 -0.021 0.000 1.008 418 I CA -0.723 60.541 61.300 -0.060 0.000 1.104 418 I CB 1.562 39.405 38.000 -0.262 0.000 1.264 418 I HN -0.099 nan 8.210 nan 0.000 0.438 419 K N 7.264 127.668 120.400 0.006 0.000 2.276 419 K HA 0.618 4.939 4.320 0.000 0.000 0.283 419 K C -0.797 175.819 176.600 0.026 0.000 1.044 419 K CA -0.219 56.091 56.287 0.038 0.000 0.944 419 K CB 1.401 33.934 32.500 0.055 0.000 1.012 419 K HN 0.476 nan 8.250 nan 0.000 0.472 420 I N 1.325 121.931 120.570 0.059 0.000 2.582 420 I HA 0.327 4.497 4.170 0.000 0.000 0.292 420 I C -0.119 176.083 176.117 0.141 0.000 1.066 420 I CA -0.551 60.796 61.300 0.077 0.000 1.053 420 I CB 2.426 40.452 38.000 0.042 0.000 1.241 420 I HN 0.592 nan 8.210 nan 0.000 0.421 421 T N 3.133 117.793 114.554 0.177 0.000 2.718 421 T HA 0.800 5.151 4.350 0.000 0.000 0.306 421 T C -1.924 172.896 174.700 0.201 0.000 1.485 421 T CA -0.343 61.869 62.100 0.187 0.000 0.997 421 T CB 1.803 70.767 68.868 0.160 0.000 1.504 421 T HN 0.765 nan 8.240 nan 0.000 0.497 422 A N 0.434 123.330 122.820 0.127 0.000 2.479 422 A HA 0.715 5.035 4.320 0.000 0.000 0.296 422 A C 0.913 178.507 177.584 0.017 0.000 1.121 422 A CA 0.067 52.121 52.037 0.029 0.000 0.743 422 A CB 1.303 20.236 19.000 -0.110 0.000 1.323 422 A HN 0.974 nan 8.150 nan 0.000 0.415 423 E N 0.382 120.574 120.200 -0.015 0.000 2.150 423 E HA -0.153 4.198 4.350 0.000 0.000 0.193 423 E C 0.778 177.374 176.600 -0.007 0.000 0.985 423 E CA 1.693 58.092 56.400 -0.003 0.000 0.814 423 E CB 0.040 29.734 29.700 -0.010 0.000 0.752 423 E HN 0.550 nan 8.360 nan 0.000 0.466 424 N N 0.411 119.095 118.700 -0.026 0.000 2.778 424 N HA -0.034 4.706 4.740 0.000 0.000 0.213 424 N C -0.411 175.084 175.510 -0.026 0.000 1.647 424 N CA 1.199 54.235 53.050 -0.022 0.000 1.354 424 N CB 0.376 38.846 38.487 -0.029 0.000 0.851 424 N HN 0.171 nan 8.380 nan 0.000 0.840 425 T N 0.506 115.035 114.554 -0.042 0.000 2.795 425 T HA 0.390 4.740 4.350 0.000 0.000 0.314 425 T C -2.523 172.159 174.700 -0.029 0.000 1.069 425 T CA -0.873 61.200 62.100 -0.044 0.000 1.071 425 T CB 0.382 69.215 68.868 -0.060 0.000 0.988 425 T HN 0.151 nan 8.240 nan 0.000 0.543 426 P HA 0.329 nan 4.420 nan 0.000 0.269 426 P C -0.835 176.576 177.300 0.184 0.000 1.252 426 P CA -0.045 63.082 63.100 0.046 0.000 0.780 426 P CB 0.093 31.720 31.700 -0.122 0.000 0.829 427 L N 6.668 128.026 121.223 0.224 0.000 2.329 427 L HA 0.535 4.875 4.340 0.000 0.000 0.279 427 L C -2.015 175.081 176.870 0.377 0.000 1.014 427 L CA -2.483 52.509 54.840 0.253 0.000 0.814 427 L CB 2.280 44.281 42.059 -0.096 0.000 1.257 427 L HN 0.165 nan 8.230 nan 0.000 0.424 428 P HA 0.242 nan 4.420 nan 0.000 0.279 428 P C -1.136 176.209 177.300 0.074 0.000 1.252 428 P CA -0.373 62.670 63.100 -0.095 0.000 0.811 428 P CB 1.769 33.322 31.700 -0.246 0.000 1.035 429 I N 1.497 122.026 120.570 -0.068 0.000 2.411 429 I HA 0.199 4.370 4.170 0.000 0.000 0.284 429 I C 1.324 177.394 176.117 -0.078 0.000 1.012 429 I CA -0.787 60.467 61.300 -0.076 0.000 1.119 429 I CB 0.876 38.833 38.000 -0.071 0.000 1.261 429 I HN 0.428 nan 8.210 nan 0.000 0.448 430 A N 4.776 127.574 122.820 -0.036 0.000 1.970 430 A HA 0.523 4.843 4.320 0.000 0.000 0.216 430 A C 1.078 178.705 177.584 0.071 0.000 1.170 430 A CA 1.200 53.256 52.037 0.031 0.000 0.645 430 A CB 0.049 19.104 19.000 0.091 0.000 0.816 430 A HN 0.884 nan 8.150 nan 0.000 0.447 431 G N -2.744 106.115 108.800 0.098 0.000 2.335 431 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 431 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 431 G C -1.534 173.459 174.900 0.155 0.000 1.261 431 G CA 0.246 45.387 45.100 0.069 0.000 0.871 431 G HN 1.122 nan 8.290 nan 0.000 0.491 432 V N -0.235 119.799 119.914 0.200 0.000 2.969 432 V HA 0.707 4.827 4.120 0.000 0.000 0.304 432 V C -1.318 174.904 176.094 0.213 0.000 1.192 432 V CA -0.810 61.551 62.300 0.102 0.000 0.962 432 V CB 1.793 33.588 31.823 -0.048 0.000 1.045 432 V HN 0.795 nan 8.190 nan 0.000 0.428 433 L N 6.821 128.102 121.223 0.097 0.000 2.265 433 L HA 0.584 4.924 4.340 0.000 0.000 0.289 433 L C -0.613 176.293 176.870 0.059 0.000 1.033 433 L CA -0.278 54.613 54.840 0.085 0.000 0.814 433 L CB 1.299 43.339 42.059 -0.033 0.000 1.203 433 L HN 0.455 nan 8.230 nan 0.000 0.423 434 L N 5.550 126.827 121.223 0.091 0.000 2.334 434 L HA 0.623 4.964 4.340 0.000 0.000 0.276 434 L C -2.196 174.767 176.870 0.155 0.000 1.014 434 L CA -1.952 52.966 54.840 0.131 0.000 0.815 434 L CB 2.129 44.250 42.059 0.104 0.000 1.268 434 L HN 0.362 nan 8.230 nan 0.000 0.428 435 P HA 0.275 nan 4.420 nan 0.000 0.277 435 P C -1.037 176.288 177.300 0.041 0.000 1.240 435 P CA -0.203 62.951 63.100 0.090 0.000 0.798 435 P CB 1.517 33.266 31.700 0.081 0.000 0.979 436 T N -0.815 113.744 114.554 0.008 0.000 2.894 436 T HA 0.738 5.089 4.350 0.000 0.000 0.309 436 T C -0.583 174.096 174.700 -0.035 0.000 1.208 436 T CA -0.679 61.417 62.100 -0.008 0.000 1.016 436 T CB 1.031 69.929 68.868 0.050 0.000 1.192 436 T HN 0.283 nan 8.240 nan 0.000 0.491 437 I N 1.555 122.092 120.570 -0.055 0.000 2.571 437 I HA 0.350 4.521 4.170 0.000 0.000 0.286 437 I C -2.828 173.265 176.117 -0.040 0.000 1.134 437 I CA -2.517 58.753 61.300 -0.050 0.000 1.052 437 I CB 2.954 40.907 38.000 -0.079 0.000 1.237 437 I HN 0.398 nan 8.210 nan 0.000 0.435 438 P HA 0.022 nan 4.420 nan 0.000 0.258 438 P C 0.948 178.233 177.300 -0.025 0.000 1.172 438 P CA 1.198 64.292 63.100 -0.011 0.000 0.762 438 P CB 0.546 32.243 31.700 -0.005 0.000 0.764 439 G N 3.957 112.746 108.800 -0.019 0.000 2.708 439 G HA2 -0.388 3.573 3.960 0.000 0.000 0.229 439 G HA3 -0.388 3.573 3.960 0.000 0.000 0.229 439 G C 1.253 176.099 174.900 -0.091 0.000 1.236 439 G CA 0.526 45.603 45.100 -0.038 0.000 0.749 439 G HN 0.512 nan 8.290 nan 0.000 0.515 440 K N -0.616 119.721 120.400 -0.105 0.000 2.228 440 K HA 0.399 4.719 4.320 0.000 0.000 0.202 440 K C 0.355 176.826 176.600 -0.215 0.000 1.051 440 K CA 0.971 57.159 56.287 -0.165 0.000 0.960 440 K CB 0.300 32.716 32.500 -0.139 0.000 0.743 440 K HN 0.346 nan 8.250 nan 0.000 0.458 441 L N 1.845 122.968 121.223 -0.168 0.000 2.490 441 L HA 0.230 4.570 4.340 0.000 0.000 0.261 441 L C -2.035 174.808 176.870 -0.045 0.000 1.232 441 L CA -0.222 54.490 54.840 -0.214 0.000 0.892 441 L CB 1.059 42.892 42.059 -0.378 0.000 1.085 441 L HN -0.095 nan 8.230 nan 0.000 0.491 442 D N 1.822 122.263 120.400 0.069 0.000 2.198 442 D HA 0.467 5.108 4.640 0.000 0.000 0.247 442 D C -0.438 176.022 176.300 0.267 0.000 1.010 442 D CA -0.309 53.779 54.000 0.147 0.000 0.880 442 D CB 3.081 43.957 40.800 0.126 0.000 1.209 442 D HN 0.076 nan 8.370 nan 0.000 0.451 443 V N 2.603 122.632 119.914 0.192 0.000 2.432 443 V HA 0.075 4.195 4.120 0.000 0.000 0.275 443 V C 0.613 176.731 176.094 0.040 0.000 1.043 443 V CA -0.668 61.687 62.300 0.092 0.000 0.925 443 V CB 1.099 32.929 31.823 0.012 0.000 0.985 443 V HN 0.405 nan 8.190 nan 0.000 0.466 444 N N 4.581 123.288 118.700 0.013 0.000 2.719 444 N HA 0.080 4.820 4.740 0.000 0.000 0.243 444 N C 1.097 176.592 175.510 -0.025 0.000 1.104 444 N CA -0.071 52.981 53.050 0.004 0.000 0.981 444 N CB 0.476 38.978 38.487 0.025 0.000 1.290 444 N HN 0.724 nan 8.380 nan 0.000 0.513 445 K N 1.382 121.767 120.400 -0.026 0.000 2.362 445 K HA -0.072 4.248 4.320 0.000 0.000 0.202 445 K C 0.978 177.571 176.600 -0.011 0.000 1.045 445 K CA 1.046 57.315 56.287 -0.031 0.000 0.936 445 K CB 0.275 32.756 32.500 -0.031 0.000 0.747 445 K HN 0.287 nan 8.250 nan 0.000 0.467 446 S N 0.413 116.111 115.700 -0.003 0.000 2.414 446 S HA 0.024 4.494 4.470 0.000 0.000 0.227 446 S C 1.195 175.826 174.600 0.053 0.000 1.022 446 S CA 0.879 59.085 58.200 0.011 0.000 0.958 446 S CB 0.118 63.315 63.200 -0.004 0.000 0.797 446 S HN 0.342 nan 8.310 nan 0.000 0.493 447 K N 0.726 121.171 120.400 0.076 0.000 2.358 447 K HA 0.175 4.495 4.320 0.000 0.000 0.197 447 K C -0.292 176.460 176.600 0.252 0.000 1.025 447 K CA 0.148 56.537 56.287 0.171 0.000 1.104 447 K CB 0.725 33.319 32.500 0.156 0.000 0.855 447 K HN 0.079 nan 8.250 nan 0.000 0.531 448 T N 1.864 116.476 114.554 0.096 0.000 2.771 448 T HA 0.231 4.581 4.350 0.000 0.000 0.291 448 T C -0.576 174.146 174.700 0.037 0.000 0.954 448 T CA -0.425 61.657 62.100 -0.030 0.000 1.045 448 T CB 0.625 69.417 68.868 -0.126 0.000 0.917 448 T HN 0.423 nan 8.240 nan 0.000 0.484 449 H N 0.562 119.649 119.070 0.028 0.000 2.883 449 H HA 0.716 5.273 4.556 0.000 0.000 0.277 449 H C -1.653 173.683 175.328 0.012 0.000 1.451 449 H CA -1.160 54.889 56.048 0.003 0.000 1.157 449 H CB 0.859 30.624 29.762 0.005 0.000 1.851 449 H HN 0.529 nan 8.280 nan 0.000 0.566 450 I N 1.165 121.826 120.570 0.151 0.000 2.512 450 I HA 0.421 4.591 4.170 0.000 0.000 0.287 450 I C -0.991 175.231 176.117 0.174 0.000 1.069 450 I CA -0.487 60.867 61.300 0.089 0.000 1.056 450 I CB 1.708 39.714 38.000 0.010 0.000 1.229 450 I HN 0.696 nan 8.210 nan 0.000 0.429 451 S N 6.482 122.291 115.700 0.182 0.000 2.422 451 S HA 0.562 5.032 4.470 0.000 0.000 0.308 451 S C -0.806 173.835 174.600 0.068 0.000 1.097 451 S CA -0.470 57.808 58.200 0.129 0.000 1.099 451 S CB 0.828 64.117 63.200 0.148 0.000 0.976 451 S HN 0.395 nan 8.310 nan 0.000 0.471 452 V N 6.600 126.531 119.914 0.029 0.000 2.311 452 V HA 0.380 4.501 4.120 0.000 0.000 0.275 452 V C 0.087 176.138 176.094 -0.072 0.000 1.022 452 V CA -0.823 61.471 62.300 -0.011 0.000 0.830 452 V CB 0.568 32.397 31.823 0.010 0.000 1.012 452 V HN 1.026 nan 8.190 nan 0.000 0.452 453 N N 4.263 122.849 118.700 -0.190 0.000 2.708 453 N HA -0.227 4.514 4.740 0.000 0.000 0.249 453 N C 1.207 176.666 175.510 -0.084 0.000 1.097 453 N CA 1.813 54.711 53.050 -0.253 0.000 0.710 453 N CB -1.140 37.208 38.487 -0.231 0.000 1.032 453 N HN 1.405 nan 8.380 nan 0.000 0.551 454 G N -1.014 107.769 108.800 -0.027 0.000 2.234 454 G HA2 -0.372 3.588 3.960 0.000 0.000 0.235 454 G HA3 -0.372 3.588 3.960 0.000 0.000 0.235 454 G C 0.108 175.000 174.900 -0.014 0.000 0.997 454 G CA 0.273 45.371 45.100 -0.004 0.000 0.623 454 G HN 0.609 nan 8.290 nan 0.000 0.514 455 R N 1.305 121.795 120.500 -0.017 0.000 2.291 455 R HA 0.346 4.686 4.340 0.000 0.000 0.333 455 R C 0.336 176.631 176.300 -0.009 0.000 1.082 455 R CA -0.216 55.875 56.100 -0.016 0.000 0.948 455 R CB 0.055 30.349 30.300 -0.010 0.000 1.009 455 R HN 0.263 nan 8.270 nan 0.000 0.460 456 K N 6.093 126.470 120.400 -0.038 0.000 2.278 456 K HA 0.126 4.446 4.320 0.000 0.000 0.289 456 K C -0.570 176.007 176.600 -0.039 0.000 1.080 456 K CA -0.122 56.126 56.287 -0.065 0.000 0.934 456 K CB 0.305 32.678 32.500 -0.212 0.000 1.093 456 K HN 0.537 nan 8.250 nan 0.000 0.459 457 I N 5.116 125.699 120.570 0.022 0.000 2.331 457 I HA 0.244 4.414 4.170 0.000 0.000 0.292 457 I C 0.777 176.922 176.117 0.046 0.000 0.998 457 I CA -0.837 60.475 61.300 0.019 0.000 1.267 457 I CB 1.079 39.089 38.000 0.016 0.000 1.386 457 I HN 0.473 nan 8.210 nan 0.000 0.476 458 R N 5.855 126.364 120.500 0.015 0.000 2.583 458 R HA 0.548 4.888 4.340 0.000 0.000 0.268 458 R C -0.394 175.902 176.300 -0.006 0.000 1.101 458 R CA -0.440 55.673 56.100 0.022 0.000 1.180 458 R CB 0.948 31.245 30.300 -0.005 0.000 1.128 458 R HN 0.482 nan 8.270 nan 0.000 0.568 459 M N 1.649 121.238 119.600 -0.018 0.000 2.528 459 M HA 0.416 4.897 4.480 0.000 0.000 0.321 459 M C 0.034 176.288 176.300 -0.077 0.000 1.153 459 M CA -0.675 54.585 55.300 -0.066 0.000 0.951 459 M CB 1.863 34.413 32.600 -0.083 0.000 1.705 459 M HN 0.365 nan 8.290 nan 0.000 0.451 460 R N 0.823 121.255 120.500 -0.112 0.000 2.272 460 R HA 0.626 4.967 4.340 0.000 0.000 0.323 460 R C -1.360 174.853 176.300 -0.145 0.000 1.002 460 R CA -0.393 55.645 56.100 -0.104 0.000 0.900 460 R CB 0.073 30.316 30.300 -0.094 0.000 1.151 460 R HN 0.593 nan 8.270 nan 0.000 0.507 461 c N 3.698 122.233 118.600 -0.108 0.000 2.307 461 c HA 0.495 5.066 4.570 0.000 0.000 0.340 461 c C 0.501 174.559 174.090 -0.054 0.000 1.275 461 c CA -0.744 55.523 56.329 -0.104 0.000 1.811 461 c CB 0.198 42.663 42.510 -0.075 0.000 2.372 461 c HN 0.894 nan 8.230 nan 0.000 0.531 462 R N 2.285 122.766 120.500 -0.031 0.000 2.562 462 R HA 0.792 5.132 4.340 0.000 0.000 0.298 462 R C -0.416 175.919 176.300 0.059 0.000 0.961 462 R CA -0.310 55.802 56.100 0.020 0.000 0.881 462 R CB 1.006 31.329 30.300 0.038 0.000 1.159 462 R HN 0.672 nan 8.270 nan 0.000 0.450 463 A N 3.923 126.770 122.820 0.045 0.000 2.425 463 A HA 0.468 4.788 4.320 0.000 0.000 0.242 463 A C -0.164 177.454 177.584 0.057 0.000 1.077 463 A CA -0.348 51.719 52.037 0.049 0.000 0.781 463 A CB 0.258 19.279 19.000 0.034 0.000 1.020 463 A HN 0.782 nan 8.150 nan 0.000 0.494 464 I N -0.761 119.839 120.570 0.051 0.000 3.467 464 I HA 0.236 4.406 4.170 0.000 0.000 0.314 464 I C -0.798 175.332 176.117 0.021 0.000 1.177 464 I CA -0.903 60.420 61.300 0.038 0.000 0.943 464 I CB 2.069 40.094 38.000 0.042 0.000 1.338 464 I HN 0.874 nan 8.210 nan 0.000 0.482 465 D N 1.224 121.629 120.400 0.008 0.000 2.350 465 D HA 0.268 4.908 4.640 0.000 0.000 0.249 465 D C 0.469 176.770 176.300 0.001 0.000 1.119 465 D CA 0.336 54.338 54.000 0.003 0.000 0.886 465 D CB 1.589 42.388 40.800 -0.003 0.000 1.195 465 D HN 0.819 nan 8.370 nan 0.000 0.437 466 G N 2.551 111.354 108.800 0.004 0.000 2.130 466 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 466 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 466 G C -0.071 174.836 174.900 0.012 0.000 0.999 466 G CA -0.025 45.078 45.100 0.005 0.000 0.686 466 G HN 0.761 nan 8.290 nan 0.000 0.515 467 D N -2.376 118.033 120.400 0.016 0.000 2.718 467 D HA -0.059 4.582 4.640 0.000 0.000 0.242 467 D C 0.097 176.416 176.300 0.032 0.000 1.123 467 D CA 1.226 55.239 54.000 0.021 0.000 0.690 467 D CB -1.191 39.618 40.800 0.016 0.000 1.059 467 D HN 0.995 nan 8.370 nan 0.000 0.429 468 V N 0.037 119.972 119.914 0.036 0.000 2.686 468 V HA 0.697 4.818 4.120 0.000 0.000 0.306 468 V C 0.201 176.334 176.094 0.065 0.000 1.065 468 V CA -0.592 61.737 62.300 0.048 0.000 0.894 468 V CB 2.316 34.154 31.823 0.024 0.000 1.004 468 V HN 0.192 nan 8.190 nan 0.000 0.424 469 T N 4.811 119.417 114.554 0.087 0.000 2.786 469 T HA 0.564 4.915 4.350 0.000 0.000 0.283 469 T C -1.135 173.660 174.700 0.158 0.000 0.992 469 T CA -0.316 61.843 62.100 0.099 0.000 0.954 469 T CB 0.396 69.305 68.868 0.068 0.000 0.934 469 T HN 0.394 nan 8.240 nan 0.000 0.440 470 F N 5.658 125.594 119.950 -0.022 0.000 2.424 470 F HA 0.575 5.102 4.527 0.000 0.000 0.356 470 F C -0.329 175.448 175.800 -0.038 0.000 1.110 470 F CA -1.696 56.282 58.000 -0.036 0.000 1.161 470 F CB -0.181 38.798 39.000 -0.035 0.000 1.115 470 F HN 0.568 nan 8.300 nan 0.000 0.507 471 c N 6.955 125.353 118.600 -0.335 0.000 2.351 471 c HA 0.669 5.240 4.570 0.000 0.000 0.326 471 c C 0.026 173.681 174.090 -0.724 0.000 1.272 471 c CA -0.810 55.259 56.329 -0.433 0.000 1.650 471 c CB 1.080 43.464 42.510 -0.209 0.000 2.257 471 c HN 0.794 nan 8.230 nan 0.000 0.505 472 R N 3.266 123.405 120.500 -0.601 0.000 2.637 472 R HA 0.510 4.851 4.340 0.000 0.000 0.291 472 R C -2.687 173.466 176.300 -0.246 0.000 0.963 472 R CA -1.421 54.387 56.100 -0.488 0.000 0.901 472 R CB 1.934 31.950 30.300 -0.472 0.000 1.160 472 R HN 0.512 nan 8.270 nan 0.000 0.457 473 P HA 0.034 nan 4.420 nan 0.000 0.271 473 P C -0.635 176.615 177.300 -0.083 0.000 1.216 473 P CA -0.045 62.993 63.100 -0.102 0.000 0.771 473 P CB 0.908 32.559 31.700 -0.081 0.000 0.864 474 K N 0.586 120.950 120.400 -0.059 0.000 2.504 474 K HA 0.101 4.421 4.320 0.000 0.000 0.195 474 K C 0.525 177.108 176.600 -0.029 0.000 1.036 474 K CA 0.600 56.860 56.287 -0.045 0.000 0.984 474 K CB 0.151 32.629 32.500 -0.036 0.000 0.788 474 K HN 0.393 nan 8.250 nan 0.000 0.488 475 S N 0.397 116.083 115.700 -0.024 0.000 2.569 475 S HA 0.376 4.846 4.470 0.000 0.000 0.280 475 S C -2.733 171.860 174.600 -0.012 0.000 1.111 475 S CA -1.393 56.803 58.200 -0.007 0.000 0.887 475 S CB 2.051 65.254 63.200 0.005 0.000 1.095 475 S HN -0.177 nan 8.310 nan 0.000 0.476 476 P HA 0.215 nan 4.420 nan 0.000 0.268 476 P C -1.326 175.955 177.300 -0.030 0.000 1.204 476 P CA -0.198 62.888 63.100 -0.023 0.000 0.768 476 P CB 0.391 32.143 31.700 0.087 0.000 0.842 477 V N 5.156 124.977 119.914 -0.156 0.000 2.409 477 V HA 0.375 4.496 4.120 0.000 0.000 0.291 477 V C -0.666 175.285 176.094 -0.238 0.000 1.020 477 V CA -0.332 61.910 62.300 -0.097 0.000 0.848 477 V CB 0.607 32.390 31.823 -0.067 0.000 0.990 477 V HN 0.429 nan 8.190 nan 0.000 0.430 478 Y N 3.208 123.541 120.300 0.055 0.000 2.462 478 Y HA 0.768 5.318 4.550 0.000 0.000 0.346 478 Y C 0.018 175.960 175.900 0.070 0.000 0.976 478 Y CA -0.907 57.237 58.100 0.072 0.000 1.044 478 Y CB 2.432 40.919 38.460 0.045 0.000 1.230 478 Y HN 0.525 nan 8.280 nan 0.000 0.455 479 V N -0.352 119.718 119.914 0.260 0.000 3.040 479 V HA 1.120 5.240 4.120 0.000 0.000 0.312 479 V C -0.283 175.897 176.094 0.144 0.000 1.115 479 V CA -0.349 62.061 62.300 0.183 0.000 0.998 479 V CB 1.520 33.462 31.823 0.199 0.000 1.042 479 V HN 1.052 nan 8.190 nan 0.000 0.433 480 G N 0.851 109.714 108.800 0.105 0.000 2.335 480 G HA2 0.209 4.169 3.960 0.000 0.000 0.291 480 G HA3 0.209 4.169 3.960 0.000 0.000 0.291 480 G C -1.393 173.545 174.900 0.064 0.000 1.261 480 G CA -0.527 44.609 45.100 0.061 0.000 0.871 480 G HN 0.983 nan 8.290 nan 0.000 0.491 481 N N 0.909 119.633 118.700 0.040 0.000 2.427 481 N HA 0.409 5.150 4.740 0.000 0.000 0.269 481 N C 1.314 176.856 175.510 0.053 0.000 1.235 481 N CA 1.901 54.978 53.050 0.045 0.000 0.934 481 N CB 0.394 38.895 38.487 0.024 0.000 1.121 481 N HN 2.011 nan 8.380 nan 0.000 0.480 482 G N 1.971 110.823 108.800 0.087 0.000 2.195 482 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 482 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 482 G C -0.415 174.530 174.900 0.074 0.000 0.984 482 G CA 0.292 45.446 45.100 0.089 0.000 0.633 482 G HN 0.588 nan 8.290 nan 0.000 0.525 483 V N 2.204 122.161 119.914 0.071 0.000 2.443 483 V HA 0.696 4.817 4.120 0.000 0.000 0.293 483 V C -0.106 176.023 176.094 0.058 0.000 1.021 483 V CA -0.393 61.904 62.300 -0.006 0.000 0.848 483 V CB 1.328 33.163 31.823 0.020 0.000 0.998 483 V HN 0.725 nan 8.190 nan 0.000 0.424 484 H N 2.549 121.656 119.070 0.062 0.000 2.747 484 H HA 0.968 5.524 4.556 0.000 0.000 0.371 484 H C -0.457 174.909 175.328 0.063 0.000 1.161 484 H CA -0.596 55.491 56.048 0.065 0.000 1.167 484 H CB 2.016 31.812 29.762 0.056 0.000 1.732 484 H HN 0.774 nan 8.280 nan 0.000 0.544 485 A N 1.463 124.396 122.820 0.187 0.000 2.479 485 A HA 0.598 4.918 4.320 0.000 0.000 0.296 485 A C -1.154 176.507 177.584 0.128 0.000 1.121 485 A CA -0.892 51.219 52.037 0.123 0.000 0.743 485 A CB 1.506 20.552 19.000 0.077 0.000 1.323 485 A HN 0.868 nan 8.150 nan 0.000 0.415 486 N N 0.196 118.958 118.700 0.103 0.000 2.504 486 N HA 0.455 5.195 4.740 0.000 0.000 0.280 486 N C -1.487 174.049 175.510 0.043 0.000 1.052 486 N CA -0.412 52.689 53.050 0.085 0.000 0.887 486 N CB 1.206 39.761 38.487 0.113 0.000 1.323 486 N HN 0.634 nan 8.380 nan 0.000 0.509 487 L N 3.762 124.981 121.223 -0.006 0.000 2.281 487 L HA 0.430 4.771 4.340 0.000 0.000 0.285 487 L C -0.885 175.945 176.870 -0.068 0.000 1.074 487 L CA -0.219 54.580 54.840 -0.067 0.000 0.817 487 L CB 0.190 42.186 42.059 -0.104 0.000 1.168 487 L HN 0.734 nan 8.230 nan 0.000 0.434 488 H N 4.052 122.933 119.070 -0.314 0.000 2.595 488 H HA 0.605 5.161 4.556 0.000 0.000 0.313 488 H C -1.358 173.788 175.328 -0.303 0.000 1.023 488 H CA -0.682 55.181 56.048 -0.309 0.000 1.218 488 H CB 1.126 30.602 29.762 -0.478 0.000 1.403 488 H HN 0.495 nan 8.280 nan 0.000 0.477 489 V N 4.396 124.018 119.914 -0.488 0.000 2.407 489 V HA 0.602 4.723 4.120 0.000 0.000 0.278 489 V C 0.210 175.938 176.094 -0.609 0.000 1.037 489 V CA -0.373 61.623 62.300 -0.508 0.000 0.900 489 V CB 1.074 32.603 31.823 -0.490 0.000 0.983 489 V HN 0.974 nan 8.190 nan 0.000 0.459 490 A N 5.345 127.876 122.820 -0.481 0.000 2.273 490 A HA 0.837 5.157 4.320 0.000 0.000 0.315 490 A C -0.984 176.459 177.584 -0.235 0.000 1.256 490 A CA -0.307 51.582 52.037 -0.247 0.000 0.851 490 A CB 0.273 19.251 19.000 -0.037 0.000 1.172 490 A HN 0.568 nan 8.150 nan 0.000 0.508 491 F N 1.570 121.568 119.950 0.080 0.000 2.425 491 F HA 0.488 5.015 4.527 0.000 0.000 0.331 491 F C 0.676 176.545 175.800 0.116 0.000 1.085 491 F CA -0.084 57.949 58.000 0.055 0.000 1.028 491 F CB 1.513 40.508 39.000 -0.008 0.000 1.177 491 F HN 0.647 nan 8.300 nan 0.000 0.487 492 H N 2.476 121.670 119.070 0.207 0.000 2.679 492 H HA 0.569 5.125 4.556 0.000 0.000 0.360 492 H C -1.275 174.068 175.328 0.026 0.000 1.105 492 H CA -0.986 55.124 56.048 0.103 0.000 1.196 492 H CB 1.547 31.354 29.762 0.076 0.000 1.636 492 H HN 0.675 nan 8.280 nan 0.000 0.531 493 R N 2.323 122.453 120.500 -0.616 0.000 2.439 493 R HA 0.190 4.530 4.340 0.000 0.000 0.310 493 R C 0.753 176.744 176.300 -0.516 0.000 0.955 493 R CA -0.451 55.364 56.100 -0.476 0.000 0.853 493 R CB 1.682 31.672 30.300 -0.516 0.000 1.171 493 R HN 0.629 nan 8.270 nan 0.000 0.449 494 S N 0.154 115.696 115.700 -0.263 0.000 2.478 494 S HA -0.009 4.461 4.470 0.000 0.000 0.222 494 S C 0.957 175.501 174.600 -0.092 0.000 1.008 494 S CA -0.145 57.987 58.200 -0.112 0.000 0.928 494 S CB 0.395 63.606 63.200 0.019 0.000 0.781 494 S HN 0.398 nan 8.310 nan 0.000 0.518 495 S N 1.569 117.196 115.700 -0.122 0.000 2.489 495 S HA 0.461 4.931 4.470 0.000 0.000 0.291 495 S C 0.851 175.373 174.600 -0.130 0.000 1.151 495 S CA -0.326 57.816 58.200 -0.097 0.000 1.082 495 S CB 1.370 64.521 63.200 -0.082 0.000 1.019 495 S HN 0.396 nan 8.310 nan 0.000 0.492 496 S N 2.688 118.341 115.700 -0.078 0.000 2.593 496 S HA 0.188 4.659 4.470 0.000 0.000 0.217 496 S C 0.249 174.815 174.600 -0.057 0.000 0.966 496 S CA -0.298 57.866 58.200 -0.060 0.000 0.914 496 S CB -0.197 63.005 63.200 0.003 0.000 0.776 496 S HN 0.723 nan 8.310 nan 0.000 0.523 497 E N 2.618 122.780 120.200 -0.063 0.000 2.384 497 E HA 0.201 4.551 4.350 0.000 0.000 0.266 497 E C -0.149 176.412 176.600 -0.064 0.000 1.012 497 E CA 0.199 56.570 56.400 -0.049 0.000 0.901 497 E CB 0.561 30.233 29.700 -0.046 0.000 0.967 497 E HN 0.451 nan 8.360 nan 0.000 0.435 498 K N 1.953 122.333 120.400 -0.034 0.000 2.258 498 K HA 0.234 4.555 4.320 0.000 0.000 0.264 498 K C 0.504 177.090 176.600 -0.023 0.000 1.007 498 K CA -0.312 55.957 56.287 -0.031 0.000 0.941 498 K CB 0.654 33.159 32.500 0.007 0.000 0.966 498 K HN 0.376 nan 8.250 nan 0.000 0.480 499 I N 2.336 122.879 120.570 -0.046 0.000 2.556 499 I HA -0.034 4.137 4.170 0.000 0.000 0.284 499 I C 0.344 176.483 176.117 0.037 0.000 1.114 499 I CA 0.044 61.325 61.300 -0.032 0.000 1.418 499 I CB 0.265 38.213 38.000 -0.087 0.000 1.394 499 I HN 0.543 nan 8.210 nan 0.000 0.552 500 H N 3.992 123.039 119.070 -0.038 0.000 2.472 500 H HA 0.183 4.740 4.556 0.001 0.000 0.338 500 H C 1.128 176.449 175.328 -0.012 0.000 1.133 500 H CA -0.398 55.638 56.048 -0.021 0.000 1.216 500 H CB 1.553 31.304 29.762 -0.019 0.000 1.497 500 H HN 0.640 nan 8.280 nan 0.000 0.500 501 S N 2.573 117.944 115.700 -0.548 0.000 2.392 501 S HA -0.291 4.179 4.470 0.000 0.000 0.232 501 S C 1.480 175.984 174.600 -0.161 0.000 1.041 501 S CA 1.815 59.823 58.200 -0.319 0.000 1.026 501 S CB -0.338 62.658 63.200 -0.340 0.000 0.845 501 S HN 0.762 nan 8.310 nan 0.000 0.465 502 N N 2.151 120.791 118.700 -0.099 0.000 2.223 502 N HA -0.051 4.689 4.740 0.000 0.000 0.185 502 N C 1.641 177.187 175.510 0.061 0.000 1.016 502 N CA 1.567 54.663 53.050 0.076 0.000 0.863 502 N CB -0.344 38.293 38.487 0.250 0.000 0.983 502 N HN 0.717 nan 8.380 nan 0.000 0.429 503 E N -0.364 119.876 120.200 0.066 0.000 2.285 503 E HA -0.027 4.323 4.350 0.000 0.000 0.194 503 E C -0.091 176.519 176.600 0.017 0.000 0.997 503 E CA 0.162 56.585 56.400 0.038 0.000 0.845 503 E CB 0.228 29.949 29.700 0.035 0.000 0.782 503 E HN 0.236 nan 8.360 nan 0.000 0.491 504 I N 2.461 123.038 120.570 0.011 0.000 2.294 504 I HA -0.060 4.110 4.170 0.000 0.000 0.295 504 I C 1.202 177.335 176.117 0.028 0.000 1.098 504 I CA -0.181 61.138 61.300 0.032 0.000 1.277 504 I CB 0.530 38.565 38.000 0.058 0.000 1.434 504 I HN -0.060 nan 8.210 nan 0.000 0.498 505 S N 3.669 119.388 115.700 0.032 0.000 2.349 505 S HA -0.012 4.458 4.470 0.000 0.000 0.216 505 S C 0.817 175.423 174.600 0.010 0.000 1.033 505 S CA 0.587 58.798 58.200 0.019 0.000 1.021 505 S CB -0.447 62.764 63.200 0.019 0.000 0.968 505 S HN 0.559 nan 8.310 nan 0.000 0.426 506 S N 2.555 118.267 115.700 0.020 0.000 2.501 506 S HA 0.429 4.900 4.470 0.000 0.000 0.301 506 S C -0.388 174.157 174.600 -0.090 0.000 1.096 506 S CA -0.554 57.631 58.200 -0.025 0.000 1.063 506 S CB 1.586 64.770 63.200 -0.028 0.000 1.042 506 S HN 0.636 nan 8.310 nan 0.000 0.494 507 D N 0.515 120.768 120.400 -0.245 0.000 2.434 507 D HA 0.095 4.736 4.640 0.000 0.000 0.232 507 D C 0.067 175.724 176.300 -1.071 0.000 1.166 507 D CA -0.299 53.285 54.000 -0.692 0.000 0.830 507 D CB -0.279 40.305 40.800 -0.360 0.000 0.960 507 D HN 0.382 nan 8.370 nan 0.000 0.497 508 S N -1.017 114.270 115.700 -0.689 0.000 2.556 508 S HA 0.566 5.037 4.470 0.000 0.000 0.271 508 S C -0.683 173.847 174.600 -0.117 0.000 1.135 508 S CA -1.023 56.836 58.200 -0.569 0.000 0.858 508 S CB 1.330 63.946 63.200 -0.973 0.000 1.114 508 S HN 0.097 nan 8.310 nan 0.000 0.468 509 I N 1.684 122.240 120.570 -0.024 0.000 2.396 509 I HA 0.519 4.689 4.170 0.000 0.000 0.292 509 I C 0.756 176.709 176.117 -0.272 0.000 0.999 509 I CA -0.349 60.936 61.300 -0.025 0.000 1.310 509 I CB 1.418 39.420 38.000 0.003 0.000 1.404 509 I HN 0.945 nan 8.210 nan 0.000 0.496 510 G N 6.107 114.778 108.800 -0.214 0.000 2.522 510 G HA2 0.505 4.466 3.960 0.000 0.000 0.318 510 G HA3 0.505 4.466 3.960 0.000 0.000 0.318 510 G C -0.668 174.090 174.900 -0.238 0.000 1.192 510 G CA -0.288 44.641 45.100 -0.285 0.000 0.988 510 G HN 0.347 nan 8.290 nan 0.000 0.480 511 V N 3.982 123.715 119.914 -0.302 0.000 2.530 511 V HA 0.256 4.377 4.120 0.000 0.000 0.282 511 V C -0.014 175.928 176.094 -0.254 0.000 1.048 511 V CA -0.681 61.470 62.300 -0.248 0.000 0.997 511 V CB 1.328 32.979 31.823 -0.286 0.000 0.987 511 V HN 0.432 nan 8.190 nan 0.000 0.477 512 L N 4.850 125.967 121.223 -0.177 0.000 2.282 512 L HA 0.608 4.948 4.340 0.000 0.000 0.288 512 L C 0.793 177.523 176.870 -0.233 0.000 1.033 512 L CA 0.469 55.197 54.840 -0.187 0.000 0.807 512 L CB 0.834 42.833 42.059 -0.100 0.000 1.209 512 L HN 0.772 nan 8.230 nan 0.000 0.423 513 G N 2.458 111.049 108.800 -0.348 0.000 2.574 513 G HA2 0.278 4.238 3.960 0.000 0.000 0.248 513 G HA3 0.278 4.238 3.960 0.000 0.000 0.248 513 G C -0.350 174.486 174.900 -0.106 0.000 1.422 513 G CA -0.382 44.488 45.100 -0.383 0.000 1.051 513 G HN 0.535 nan 8.290 nan 0.000 0.560 514 Y N -1.045 119.352 120.300 0.162 0.000 2.546 514 Y HA 0.339 4.889 4.550 0.000 0.000 0.351 514 Y C 0.549 176.494 175.900 0.074 0.000 1.266 514 Y CA -0.728 57.445 58.100 0.122 0.000 1.487 514 Y CB 0.323 38.877 38.460 0.158 0.000 1.365 514 Y HN 0.508 nan 8.280 nan 0.000 0.642 515 Q N 2.505 122.497 119.800 0.320 0.000 2.271 515 Q HA 0.404 4.745 4.340 0.000 0.000 0.258 515 Q C -1.585 174.573 176.000 0.264 0.000 0.936 515 Q CA -1.069 54.853 55.803 0.199 0.000 0.909 515 Q CB 0.951 29.760 28.738 0.117 0.000 1.253 515 Q HN 0.836 nan 8.270 nan 0.000 0.440 516 K N 0.925 121.443 120.400 0.198 0.000 2.427 516 K HA 0.345 4.665 4.320 0.000 0.000 0.252 516 K C -0.342 176.313 176.600 0.092 0.000 0.931 516 K CA -0.801 55.590 56.287 0.174 0.000 0.793 516 K CB 1.566 34.210 32.500 0.239 0.000 1.211 516 K HN 0.538 nan 8.250 nan 0.000 0.426 517 T N -1.049 113.548 114.554 0.072 0.000 3.418 517 T HA 0.112 4.462 4.350 0.000 0.000 0.239 517 T C 0.468 175.182 174.700 0.024 0.000 0.905 517 T CA -0.557 61.574 62.100 0.050 0.000 0.929 517 T CB -0.637 68.266 68.868 0.059 0.000 1.121 517 T HN 0.325 nan 8.240 nan 0.000 0.608 518 V N 1.969 121.891 119.914 0.014 0.000 2.763 518 V HA 0.091 4.211 4.120 0.000 0.000 0.306 518 V C 1.197 177.233 176.094 -0.097 0.000 1.059 518 V CA 0.702 62.983 62.300 -0.031 0.000 1.138 518 V CB 0.075 31.897 31.823 -0.002 0.000 0.940 518 V HN 0.940 nan 8.190 nan 0.000 0.489 519 D N 1.995 122.256 120.400 -0.232 0.000 2.981 519 D HA -0.236 4.404 4.640 0.000 0.000 0.223 519 D C 0.563 176.604 176.300 -0.432 0.000 1.151 519 D CA 1.434 55.197 54.000 -0.395 0.000 0.827 519 D CB -1.315 39.385 40.800 -0.167 0.000 1.101 519 D HN 1.154 nan 8.370 nan 0.000 0.426 520 H N -4.441 114.640 119.070 0.018 0.000 3.631 520 H HA -0.190 4.366 4.556 0.000 0.000 0.202 520 H C -0.224 175.113 175.328 0.015 0.000 1.029 520 H CA 1.334 57.392 56.048 0.016 0.000 1.208 520 H CB -1.773 27.996 29.762 0.012 0.000 1.124 520 H HN 0.284 nan 8.280 nan 0.000 0.329 521 T N 1.159 115.747 114.554 0.057 0.000 2.829 521 T HA 0.337 4.687 4.350 0.000 0.000 0.280 521 T C 0.217 174.932 174.700 0.025 0.000 0.999 521 T CA -1.116 61.009 62.100 0.042 0.000 0.983 521 T CB 2.038 70.921 68.868 0.023 0.000 0.968 521 T HN 0.158 nan 8.240 nan 0.000 0.446 522 K N 2.268 122.686 120.400 0.028 0.000 2.250 522 K HA 0.255 4.575 4.320 0.000 0.000 0.277 522 K C -0.198 176.408 176.600 0.010 0.000 1.091 522 K CA -0.194 56.109 56.287 0.027 0.000 1.046 522 K CB 0.133 32.650 32.500 0.028 0.000 0.982 522 K HN 0.323 nan 8.250 nan 0.000 0.429 523 V N 3.873 123.794 119.914 0.012 0.000 2.532 523 V HA 0.221 4.342 4.120 0.000 0.000 0.295 523 V C -0.307 175.781 176.094 -0.010 0.000 1.041 523 V CA -0.814 61.482 62.300 -0.008 0.000 0.926 523 V CB 1.419 33.239 31.823 -0.006 0.000 0.992 523 V HN 0.697 nan 8.190 nan 0.000 0.457 524 N N 3.154 121.824 118.700 -0.049 0.000 2.492 524 N HA 0.245 4.986 4.740 0.000 0.000 0.289 524 N C -0.574 174.863 175.510 -0.122 0.000 1.133 524 N CA -0.270 52.731 53.050 -0.080 0.000 0.961 524 N CB 1.737 40.160 38.487 -0.106 0.000 1.186 524 N HN 0.693 nan 8.380 nan 0.000 0.493 525 S N 0.918 116.476 115.700 -0.237 0.000 2.488 525 S HA 0.040 4.511 4.470 0.000 0.000 0.278 525 S C -0.113 174.396 174.600 -0.150 0.000 1.259 525 S CA -0.120 57.930 58.200 -0.250 0.000 1.061 525 S CB -0.004 62.832 63.200 -0.607 0.000 0.910 525 S HN 0.410 nan 8.310 nan 0.000 0.491 526 K N 5.441 125.834 120.400 -0.012 0.000 2.265 526 K HA 0.515 4.836 4.320 0.000 0.000 0.267 526 K C -1.347 175.160 176.600 -0.155 0.000 0.994 526 K CA -0.373 55.839 56.287 -0.124 0.000 0.860 526 K CB 0.550 32.968 32.500 -0.137 0.000 1.099 526 K HN 0.626 nan 8.250 nan 0.000 0.448 527 L N 3.504 124.521 121.223 -0.344 0.000 2.305 527 L HA 0.484 4.824 4.340 0.000 0.000 0.284 527 L C -0.641 175.678 176.870 -0.918 0.000 1.013 527 L CA -0.803 53.663 54.840 -0.623 0.000 0.819 527 L CB 1.979 43.837 42.059 -0.336 0.000 1.227 527 L HN 0.594 nan 8.230 nan 0.000 0.417 528 S N 4.600 119.361 115.700 -1.564 0.000 2.451 528 S HA 0.669 5.139 4.470 0.000 0.000 0.301 528 S C -0.575 173.400 174.600 -1.041 0.000 1.116 528 S CA -0.683 56.805 58.200 -1.187 0.000 1.093 528 S CB 1.939 64.419 63.200 -1.200 0.000 1.017 528 S HN 0.269 nan 8.310 nan 0.000 0.482 529 L N 3.660 124.351 121.223 -0.887 0.000 2.342 529 L HA 0.508 4.848 4.340 0.000 0.000 0.276 529 L C -1.037 175.637 176.870 -0.327 0.000 0.997 529 L CA -0.384 54.056 54.840 -0.668 0.000 0.838 529 L CB 0.158 41.507 42.059 -1.183 0.000 1.224 529 L HN 0.606 nan 8.230 nan 0.000 0.416 530 F N 4.583 124.547 119.950 0.023 0.000 2.427 530 F HA 0.437 4.964 4.527 0.000 0.000 0.352 530 F C 0.614 176.531 175.800 0.195 0.000 1.100 530 F CA -0.390 57.545 58.000 -0.108 0.000 1.191 530 F CB 0.522 39.118 39.000 -0.672 0.000 1.128 530 F HN 0.349 nan 8.300 nan 0.000 0.533 531 F N -0.746 119.346 119.950 0.237 0.000 2.631 531 F HA 0.832 5.360 4.527 0.000 0.000 0.350 531 F C -0.836 174.951 175.800 -0.022 0.000 1.080 531 F CA -1.489 56.508 58.000 -0.005 0.000 1.026 531 F CB 0.998 39.956 39.000 -0.070 0.000 1.347 531 F HN 0.365 nan 8.300 nan 0.000 0.501 532 E N 0.911 121.262 120.200 0.252 0.000 2.292 532 E HA 0.418 4.769 4.350 0.000 0.000 0.272 532 E C -1.357 175.320 176.600 0.129 0.000 0.881 532 E CA -0.925 55.567 56.400 0.153 0.000 0.754 532 E CB 2.789 32.519 29.700 0.050 0.000 1.201 532 E HN 0.372 nan 8.360 nan 0.000 0.425 533 I N 2.728 123.361 120.570 0.106 0.000 2.365 533 I HA 0.355 4.525 4.170 0.000 0.000 0.291 533 I C 0.210 176.336 176.117 0.015 0.000 1.004 533 I CA -0.122 61.193 61.300 0.024 0.000 1.311 533 I CB 0.632 38.637 38.000 0.008 0.000 1.401 533 I HN 0.419 nan 8.210 nan 0.000 0.491 534 K N 3.123 123.530 120.400 0.011 0.000 2.466 534 K HA 0.720 5.041 4.320 0.000 0.000 0.260 534 K C -0.620 176.008 176.600 0.046 0.000 1.011 534 K CA -0.642 55.660 56.287 0.026 0.000 0.871 534 K CB 2.259 34.773 32.500 0.024 0.000 1.404 534 K HN 0.697 nan 8.250 nan 0.000 0.450 535 S N 0.000 115.727 115.700 0.045 0.000 2.498 535 S HA 0.000 4.470 4.470 0.000 0.000 0.327 535 S CA 0.000 58.234 58.200 0.057 0.000 1.107 535 S CB 0.000 63.255 63.200 0.092 0.000 0.593 535 S HN 0.000 nan 8.310 nan 0.000 0.517