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 3izr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRVIRAQRK GAGSVFKSHT HHRKGPARFR SLDFGERNGY LKGVVTDIIH DATA SEQUENCE DPGRGAPLAK VTFRHPFRYK HQKELFVAAE GMYTGQFVYC GRRATLSIGN DATA SEQUENCE VLPIRSVPEG AVVCNVEHHV GDRGVFARAS GDYAIVISHN PDNGTSRIKL DATA SEQUENCE PSGAKKIVPS SCRAMIGQVA GGGRTEKPML KAGNAYHKYR VKRNCWPKVR DATA SEQUENCE GVAMNPVEHP HGGGNHQHIG HASTVRRDAP PGQKVGLIAA RRTGRLRGQA DATA SEQUENCE AATAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 G N 0.018 108.803 108.800 -0.024 0.000 2.601 2 G HA2 0.636 4.588 3.960 -0.014 0.000 0.291 2 G HA3 0.636 4.588 3.960 -0.014 0.000 0.291 2 G C -1.896 172.992 174.900 -0.021 0.000 1.456 2 G CA -0.893 44.195 45.100 -0.021 0.000 0.804 2 G HN 0.530 nan 8.290 nan 0.000 0.499 3 R N -0.014 120.477 120.500 -0.015 0.000 2.643 3 R HA 0.363 4.695 4.340 -0.014 0.000 0.270 3 R C 0.527 176.815 176.300 -0.020 0.000 1.061 3 R CA -0.352 55.740 56.100 -0.013 0.000 1.107 3 R CB 0.558 30.855 30.300 -0.005 0.000 0.999 3 R HN 0.320 nan 8.270 nan 0.000 0.460 4 V N 5.939 125.840 119.914 -0.022 0.000 2.673 4 V HA -0.008 4.104 4.120 -0.014 0.000 0.303 4 V C 0.907 176.980 176.094 -0.035 0.000 1.046 4 V CA 0.155 62.435 62.300 -0.034 0.000 1.126 4 V CB -0.037 31.767 31.823 -0.031 0.000 0.934 4 V HN 0.633 nan 8.190 nan 0.000 0.487 5 I N 2.221 122.753 120.570 -0.063 0.000 2.662 5 I HA 0.424 4.586 4.170 -0.014 0.000 0.291 5 I C 1.486 177.574 176.117 -0.048 0.000 1.046 5 I CA -0.487 60.769 61.300 -0.073 0.000 1.361 5 I CB 0.582 38.474 38.000 -0.180 0.000 1.429 5 I HN 0.585 nan 8.210 nan 0.000 0.558 6 R N 3.634 124.135 120.500 0.001 0.000 2.105 6 R HA -0.173 4.159 4.340 -0.014 0.000 0.239 6 R C 1.983 178.256 176.300 -0.045 0.000 1.135 6 R CA 1.856 57.977 56.100 0.036 0.000 0.967 6 R CB -0.451 29.922 30.300 0.121 0.000 0.861 6 R HN 0.958 nan 8.270 nan 0.000 0.442 7 A N 0.949 123.732 122.820 -0.062 0.000 1.978 7 A HA -0.203 4.109 4.320 -0.014 0.000 0.220 7 A C 1.980 179.454 177.584 -0.182 0.000 1.170 7 A CA 1.379 53.351 52.037 -0.108 0.000 0.636 7 A CB -0.338 18.621 19.000 -0.068 0.000 0.810 7 A HN 0.417 nan 8.150 nan 0.000 0.448 8 Q N -0.076 119.631 119.800 -0.155 0.000 2.170 8 Q HA -0.139 4.193 4.340 -0.014 0.000 0.203 8 Q C 1.963 177.825 176.000 -0.230 0.000 0.976 8 Q CA 1.327 57.033 55.803 -0.161 0.000 0.858 8 Q CB -0.481 28.193 28.738 -0.105 0.000 0.907 8 Q HN 0.743 nan 8.270 nan 0.000 0.433 9 R N 0.959 121.295 120.500 -0.274 0.000 2.193 9 R HA -0.077 4.255 4.340 -0.014 0.000 0.229 9 R C 2.163 177.979 176.300 -0.807 0.000 1.110 9 R CA 0.786 56.689 56.100 -0.327 0.000 0.988 9 R CB -0.156 30.101 30.300 -0.072 0.000 0.871 9 R HN 0.285 nan 8.270 nan 0.000 0.458 10 K N 0.207 119.873 120.400 -1.223 0.000 2.000 10 K HA -0.181 4.131 4.320 -0.014 0.000 0.218 10 K C 1.864 178.201 176.600 -0.438 0.000 1.053 10 K CA 1.514 57.070 56.287 -1.219 0.000 0.946 10 K CB -0.612 31.528 32.500 -0.601 0.000 0.723 10 K HN 0.335 nan 8.250 nan 0.000 0.446 11 G N 1.165 109.797 108.800 -0.281 0.000 2.868 11 G HA2 -0.396 3.555 3.960 -0.014 0.000 0.368 11 G HA3 -0.396 3.555 3.960 -0.014 0.000 0.368 11 G C 0.300 175.162 174.900 -0.062 0.000 1.209 11 G CA 1.389 46.405 45.100 -0.141 0.000 1.065 11 G HN 0.779 nan 8.290 nan 0.000 0.679 12 A N -2.203 120.599 122.820 -0.029 0.000 2.568 12 A HA 1.011 5.323 4.320 -0.014 0.000 0.291 12 A C 0.489 178.112 177.584 0.065 0.000 1.159 12 A CA 0.898 52.948 52.037 0.023 0.000 0.679 12 A CB 1.018 20.027 19.000 0.015 0.000 1.285 12 A HN 2.866 nan 8.150 nan 0.000 0.428 13 G N -1.278 107.576 108.800 0.089 0.000 2.528 13 G HA2 0.368 4.320 3.960 -0.014 0.000 0.681 13 G HA3 0.368 4.320 3.960 -0.014 0.000 0.681 13 G C 0.364 175.341 174.900 0.129 0.000 1.340 13 G CA 0.264 45.429 45.100 0.108 0.000 0.855 13 G HN 1.398 nan 8.290 nan 0.000 0.649 14 S N -0.173 115.587 115.700 0.100 0.000 2.382 14 S HA -0.117 4.345 4.470 -0.014 0.000 0.228 14 S C 2.565 177.214 174.600 0.082 0.000 1.027 14 S CA 1.615 59.870 58.200 0.091 0.000 0.991 14 S CB -0.069 63.175 63.200 0.074 0.000 0.823 14 S HN 1.376 nan 8.310 nan 0.000 0.469 15 V N 0.872 120.833 119.914 0.078 0.000 2.295 15 V HA -0.144 3.968 4.120 -0.014 0.000 0.246 15 V C 1.764 177.826 176.094 -0.054 0.000 1.049 15 V CA 1.729 64.043 62.300 0.025 0.000 1.024 15 V CB -0.515 31.335 31.823 0.045 0.000 0.648 15 V HN 0.484 nan 8.190 nan 0.000 0.447 16 F N 0.430 120.397 119.950 0.029 0.000 2.293 16 F HA 0.086 4.604 4.527 -0.014 0.000 0.300 16 F C 1.640 177.459 175.800 0.030 0.000 1.086 16 F CA 1.164 59.180 58.000 0.027 0.000 1.375 16 F CB -0.099 38.914 39.000 0.022 0.000 1.045 16 F HN 0.070 nan 8.300 nan 0.000 0.516 17 K N 0.473 120.951 120.400 0.129 0.000 2.149 17 K HA 0.146 4.458 4.320 -0.014 0.000 0.245 17 K C 0.571 177.203 176.600 0.053 0.000 1.024 17 K CA -0.057 56.290 56.287 0.101 0.000 0.899 17 K CB 0.579 33.139 32.500 0.099 0.000 1.038 17 K HN 0.098 nan 8.250 nan 0.000 0.496 18 S N 0.066 115.797 115.700 0.052 0.000 2.652 18 S HA 0.092 4.554 4.470 -0.014 0.000 0.270 18 S C 0.024 174.696 174.600 0.121 0.000 1.243 18 S CA -0.643 57.583 58.200 0.044 0.000 0.999 18 S CB 0.377 63.605 63.200 0.046 0.000 0.973 18 S HN 0.781 nan 8.310 nan 0.000 0.544 19 H N -0.763 118.326 119.070 0.032 0.000 3.198 19 H HA 0.235 4.783 4.556 -0.013 0.000 0.255 19 H C 0.913 176.117 175.328 -0.208 0.000 1.729 19 H CA -0.262 55.842 56.048 0.094 0.000 1.495 19 H CB -0.368 29.557 29.762 0.271 0.000 1.807 19 H HN 0.650 nan 8.280 nan 0.000 0.554 20 T N 1.497 115.811 114.554 -0.401 0.000 2.833 20 T HA -0.223 4.119 4.350 -0.014 0.000 0.269 20 T C 1.836 176.253 174.700 -0.471 0.000 1.054 20 T CA 1.659 63.543 62.100 -0.360 0.000 1.135 20 T CB -0.272 68.460 68.868 -0.226 0.000 0.869 20 T HN 0.820 nan 8.240 nan 0.000 0.466 21 H N -1.350 117.731 119.070 0.019 0.000 2.387 21 H HA -0.122 4.426 4.556 -0.014 0.000 0.299 21 H C 2.232 177.502 175.328 -0.097 0.000 1.099 21 H CA 1.790 57.825 56.048 -0.022 0.000 1.315 21 H CB -0.692 29.070 29.762 -0.001 0.000 1.380 21 H HN 0.485 nan 8.280 nan 0.000 0.513 22 H N 1.251 120.243 119.070 -0.129 0.000 2.333 22 H HA 0.089 4.637 4.556 -0.013 0.000 0.302 22 H C 0.667 175.912 175.328 -0.137 0.000 1.075 22 H CA 0.378 56.285 56.048 -0.235 0.000 1.348 22 H CB 0.187 29.433 29.762 -0.860 0.000 1.393 22 H HN 0.135 nan 8.280 nan 0.000 0.509 23 R N 1.087 121.531 120.500 -0.093 0.000 2.545 23 R HA -0.126 4.206 4.340 -0.014 0.000 0.269 23 R C 1.067 177.299 176.300 -0.113 0.000 0.970 23 R CA 0.386 56.446 56.100 -0.066 0.000 1.096 23 R CB 0.404 30.676 30.300 -0.047 0.000 0.889 23 R HN 0.287 nan 8.270 nan 0.000 0.422 24 K N 0.931 121.283 120.400 -0.081 0.000 2.314 24 K HA 0.112 4.424 4.320 -0.014 0.000 0.198 24 K C 0.905 177.468 176.600 -0.062 0.000 1.045 24 K CA 0.900 57.136 56.287 -0.084 0.000 0.988 24 K CB 0.708 33.171 32.500 -0.061 0.000 0.783 24 K HN 0.852 nan 8.250 nan 0.000 0.484 25 G N 1.863 110.631 108.800 -0.053 0.000 2.336 25 G HA2 0.114 4.065 3.960 -0.014 0.000 0.300 25 G HA3 0.114 4.065 3.960 -0.014 0.000 0.300 25 G C -3.012 171.857 174.900 -0.052 0.000 1.375 25 G CA -1.027 44.045 45.100 -0.046 0.000 0.885 25 G HN -0.126 nan 8.290 nan 0.000 0.599 26 P HA 0.584 nan 4.420 nan 0.000 0.280 26 P C 0.143 177.367 177.300 -0.128 0.000 1.244 26 P CA 0.146 63.193 63.100 -0.089 0.000 0.784 26 P CB 1.817 33.465 31.700 -0.087 0.000 0.913 27 A N 3.250 125.955 122.820 -0.192 0.000 2.538 27 A HA 0.156 4.467 4.320 -0.014 0.000 0.269 27 A C 0.782 177.918 177.584 -0.747 0.000 1.231 27 A CA -0.471 51.389 52.037 -0.296 0.000 0.948 27 A CB -0.213 18.681 19.000 -0.176 0.000 1.110 27 A HN 0.502 nan 8.150 nan 0.000 0.529 28 R N -0.393 119.754 120.500 -0.588 0.000 2.474 28 R HA -0.032 4.300 4.340 -0.014 0.000 0.275 28 R C -1.151 174.473 176.300 -1.127 0.000 0.945 28 R CA 0.603 56.269 56.100 -0.725 0.000 1.115 28 R CB -0.167 29.940 30.300 -0.323 0.000 0.874 28 R HN 0.333 nan 8.270 nan 0.000 0.421 29 F N 2.152 121.866 119.950 -0.392 0.000 2.420 29 F HA 0.167 4.686 4.527 -0.014 0.000 0.352 29 F C 1.384 177.020 175.800 -0.275 0.000 1.108 29 F CA -0.473 57.184 58.000 -0.572 0.000 1.162 29 F CB 0.528 39.297 39.000 -0.384 0.000 1.118 29 F HN 0.212 nan 8.300 nan 0.000 0.510 30 R N 2.208 122.613 120.500 -0.160 0.000 2.458 30 R HA -0.013 4.319 4.340 -0.014 0.000 0.303 30 R C 0.035 176.366 176.300 0.052 0.000 1.013 30 R CA 0.163 56.254 56.100 -0.015 0.000 1.026 30 R CB 0.630 30.875 30.300 -0.093 0.000 0.948 30 R HN 0.638 nan 8.270 nan 0.000 0.417 31 S N 6.037 121.805 115.700 0.113 0.000 3.024 31 S HA 0.007 4.469 4.470 -0.014 0.000 0.316 31 S C 0.343 174.988 174.600 0.076 0.000 1.197 31 S CA -0.610 57.663 58.200 0.122 0.000 1.097 31 S CB -0.556 62.738 63.200 0.157 0.000 1.471 31 S HN 0.478 nan 8.310 nan 0.000 0.543 32 L N 5.311 126.583 121.223 0.081 0.000 2.862 32 L HA -0.130 4.202 4.340 -0.014 0.000 0.297 32 L C 1.130 178.103 176.870 0.172 0.000 1.190 32 L CA 0.991 55.902 54.840 0.118 0.000 0.902 32 L CB 0.184 42.331 42.059 0.147 0.000 1.236 32 L HN 0.614 nan 8.230 nan 0.000 0.485 33 D N 5.646 126.197 120.400 0.252 0.000 2.092 33 D HA -0.067 4.564 4.640 -0.014 0.000 0.193 33 D C 0.299 176.856 176.300 0.428 0.000 0.994 33 D CA 2.471 56.682 54.000 0.351 0.000 0.828 33 D CB -0.029 41.160 40.800 0.647 0.000 0.963 33 D HN 0.617 nan 8.370 nan 0.000 0.450 34 F N -5.706 114.321 119.950 0.127 0.000 2.892 34 F HA 0.341 4.860 4.527 -0.014 0.000 0.334 34 F C 0.370 176.195 175.800 0.042 0.000 1.131 34 F CA -0.615 57.425 58.000 0.068 0.000 0.896 34 F CB 0.211 39.235 39.000 0.041 0.000 1.396 34 F HN 0.263 nan 8.300 nan 0.000 0.458 35 G N 1.916 110.653 108.800 -0.105 0.000 2.728 35 G HA2 -0.016 3.936 3.960 -0.014 0.000 0.269 35 G HA3 -0.016 3.936 3.960 -0.014 0.000 0.269 35 G C 0.178 175.008 174.900 -0.116 0.000 1.334 35 G CA 1.430 46.360 45.100 -0.284 0.000 0.974 35 G HN 2.337 nan 8.290 nan 0.000 0.550 36 E N -0.403 119.727 120.200 -0.116 0.000 2.468 36 E HA -0.171 4.171 4.350 -0.014 0.000 0.264 36 E C 0.343 176.911 176.600 -0.053 0.000 1.069 36 E CA 1.693 58.070 56.400 -0.038 0.000 0.768 36 E CB -1.556 28.175 29.700 0.052 0.000 1.332 36 E HN 1.145 nan 8.360 nan 0.000 0.398 37 R N 1.728 122.170 120.500 -0.096 0.000 2.272 37 R HA 0.432 4.764 4.340 -0.014 0.000 0.334 37 R C 0.367 176.577 176.300 -0.150 0.000 1.117 37 R CA 0.152 56.183 56.100 -0.115 0.000 0.966 37 R CB 0.019 30.256 30.300 -0.105 0.000 1.049 37 R HN 0.272 nan 8.270 nan 0.000 0.477 38 N N 2.531 121.087 118.700 -0.240 0.000 2.536 38 N HA -0.224 4.508 4.740 -0.014 0.000 0.299 38 N C -0.150 175.298 175.510 -0.103 0.000 1.309 38 N CA 1.372 54.230 53.050 -0.319 0.000 0.696 38 N CB -0.371 37.927 38.487 -0.315 0.000 0.965 38 N HN 1.202 nan 8.380 nan 0.000 0.530 39 G N 2.582 111.398 108.800 0.026 0.000 2.325 39 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.248 39 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.248 39 G C -0.157 174.559 174.900 -0.307 0.000 1.108 39 G CA 0.226 45.304 45.100 -0.036 0.000 0.881 39 G HN 0.710 nan 8.290 nan 0.000 0.494 40 Y N -0.304 119.671 120.300 -0.541 0.000 2.458 40 Y HA 0.562 5.104 4.550 -0.014 0.000 0.256 40 Y C 1.030 176.522 175.900 -0.679 0.000 1.159 40 Y CA -0.373 57.222 58.100 -0.842 0.000 1.261 40 Y CB 0.623 38.872 38.460 -0.352 0.000 1.119 40 Y HN 0.304 nan 8.280 nan 0.000 0.524 41 L N 1.686 122.778 121.223 -0.219 0.000 2.457 41 L HA 0.362 4.694 4.340 -0.014 0.000 0.266 41 L C -0.826 176.157 176.870 0.188 0.000 0.979 41 L CA -0.567 54.315 54.840 0.070 0.000 0.857 41 L CB 1.840 44.060 42.059 0.268 0.000 1.213 41 L HN -0.199 nan 8.230 nan 0.000 0.418 42 K N 2.350 122.856 120.400 0.177 0.000 2.323 42 K HA 0.762 5.073 4.320 -0.014 0.000 0.259 42 K C -0.400 175.939 176.600 -0.435 0.000 0.947 42 K CA -0.393 55.825 56.287 -0.116 0.000 0.819 42 K CB 2.125 34.665 32.500 0.066 0.000 1.109 42 K HN 0.622 nan 8.250 nan 0.000 0.429 43 G N 1.671 109.938 108.800 -0.888 0.000 2.473 43 G HA2 0.589 4.541 3.960 -0.014 0.000 0.321 43 G HA3 0.589 4.541 3.960 -0.014 0.000 0.321 43 G C -1.351 173.224 174.900 -0.542 0.000 1.200 43 G CA -0.620 43.856 45.100 -1.041 0.000 0.963 43 G HN 0.402 nan 8.290 nan 0.000 0.483 44 V N 0.760 120.470 119.914 -0.339 0.000 2.588 44 V HA 0.336 4.448 4.120 -0.014 0.000 0.304 44 V C 0.112 176.118 176.094 -0.146 0.000 1.042 44 V CA -0.834 61.426 62.300 -0.066 0.000 0.877 44 V CB 1.695 33.527 31.823 0.016 0.000 0.996 44 V HN 0.585 nan 8.190 nan 0.000 0.425 45 V N 4.316 124.174 119.914 -0.094 0.000 2.479 45 V HA 0.148 4.260 4.120 -0.014 0.000 0.281 45 V C 1.416 177.493 176.094 -0.029 0.000 1.031 45 V CA 0.901 63.164 62.300 -0.062 0.000 1.038 45 V CB 0.918 32.731 31.823 -0.016 0.000 0.981 45 V HN 1.136 nan 8.190 nan 0.000 0.478 46 T N -0.160 114.380 114.554 -0.024 0.000 3.001 46 T HA 0.255 4.597 4.350 -0.014 0.000 0.251 46 T C 0.130 174.836 174.700 0.010 0.000 1.040 46 T CA 0.230 62.325 62.100 -0.009 0.000 0.985 46 T CB 0.239 69.097 68.868 -0.016 0.000 1.011 46 T HN 0.669 nan 8.240 nan 0.000 0.509 47 D N -0.712 119.700 120.400 0.019 0.000 2.683 47 D HA 0.508 5.140 4.640 -0.014 0.000 0.246 47 D C -1.993 174.329 176.300 0.037 0.000 1.238 47 D CA -0.676 53.341 54.000 0.028 0.000 0.759 47 D CB 1.447 42.261 40.800 0.024 0.000 1.349 47 D HN 0.177 nan 8.370 nan 0.000 0.426 48 I N 2.688 123.282 120.570 0.041 0.000 2.512 48 I HA 0.472 4.634 4.170 -0.014 0.000 0.287 48 I C -0.958 175.191 176.117 0.053 0.000 1.069 48 I CA -0.811 60.516 61.300 0.045 0.000 1.056 48 I CB 1.840 39.860 38.000 0.033 0.000 1.229 48 I HN 0.413 nan 8.210 nan 0.000 0.429 49 I N 5.447 126.054 120.570 0.061 0.000 2.498 49 I HA 0.361 4.523 4.170 -0.014 0.000 0.290 49 I C -0.245 175.929 176.117 0.096 0.000 1.032 49 I CA -0.564 60.782 61.300 0.077 0.000 1.073 49 I CB 1.644 39.679 38.000 0.059 0.000 1.251 49 I HN 0.604 nan 8.210 nan 0.000 0.426 50 H N 5.504 124.590 119.070 0.026 0.000 2.972 50 H HA 0.025 4.573 4.556 -0.014 0.000 0.343 50 H C -0.780 174.568 175.328 0.034 0.000 1.054 50 H CA 0.677 56.743 56.048 0.030 0.000 1.412 50 H CB 0.545 30.324 29.762 0.029 0.000 1.385 50 H HN 0.479 nan 8.280 nan 0.000 0.600 51 D N 5.299 125.420 120.400 -0.464 0.000 2.412 51 D HA 0.170 4.802 4.640 -0.014 0.000 0.224 51 D C -1.904 174.233 176.300 -0.271 0.000 1.093 51 D CA -2.468 51.385 54.000 -0.244 0.000 0.850 51 D CB 1.421 42.114 40.800 -0.178 0.000 1.046 51 D HN 0.389 nan 8.370 nan 0.000 0.507 52 P HA -0.000 nan 4.420 nan 0.000 0.221 52 P C 1.156 178.500 177.300 0.072 0.000 1.145 52 P CA 0.773 63.960 63.100 0.145 0.000 0.795 52 P CB 0.320 32.190 31.700 0.282 0.000 0.775 53 G N -0.859 107.954 108.800 0.022 0.000 2.920 53 G HA2 -0.111 3.841 3.960 -0.014 0.000 0.208 53 G HA3 -0.111 3.841 3.960 -0.014 0.000 0.208 53 G C 1.123 176.021 174.900 -0.002 0.000 1.159 53 G CA 0.132 45.248 45.100 0.026 0.000 0.784 53 G HN 0.307 nan 8.290 nan 0.000 0.535 54 R N -1.784 118.697 120.500 -0.033 0.000 2.495 54 R HA 0.210 4.542 4.340 -0.014 0.000 0.299 54 R C 1.147 177.414 176.300 -0.056 0.000 0.902 54 R CA 0.052 56.130 56.100 -0.036 0.000 1.103 54 R CB 0.168 30.450 30.300 -0.031 0.000 1.750 54 R HN 0.208 nan 8.270 nan 0.000 0.480 55 G N 1.737 110.478 108.800 -0.097 0.000 2.371 55 G HA2 -0.126 3.826 3.960 -0.014 0.000 0.299 55 G HA3 -0.126 3.826 3.960 -0.014 0.000 0.299 55 G C -0.032 174.836 174.900 -0.054 0.000 1.014 55 G CA 0.596 45.665 45.100 -0.051 0.000 1.097 55 G HN 0.610 nan 8.290 nan 0.000 0.512 56 A N -0.058 122.648 122.820 -0.190 0.000 2.588 56 A HA 1.002 5.314 4.320 -0.014 0.000 0.290 56 A C -2.869 174.633 177.584 -0.137 0.000 1.136 56 A CA -0.938 51.054 52.037 -0.075 0.000 0.681 56 A CB 2.073 21.059 19.000 -0.022 0.000 1.282 56 A HN 0.300 nan 8.150 nan 0.000 0.421 57 P HA 0.605 nan 4.420 nan 0.000 0.287 57 P C -1.088 176.220 177.300 0.013 0.000 1.270 57 P CA -0.284 62.809 63.100 -0.011 0.000 0.844 57 P CB 1.068 32.795 31.700 0.045 0.000 1.068 58 L N 0.814 122.054 121.223 0.027 0.000 2.332 58 L HA 0.746 5.078 4.340 -0.014 0.000 0.269 58 L C 0.576 177.495 176.870 0.082 0.000 1.016 58 L CA -1.169 53.714 54.840 0.072 0.000 0.809 58 L CB 0.518 42.623 42.059 0.077 0.000 1.280 58 L HN 0.435 nan 8.230 nan 0.000 0.447 59 A N 1.021 123.911 122.820 0.116 0.000 2.318 59 A HA 0.450 4.762 4.320 -0.014 0.000 0.317 59 A C -0.162 177.482 177.584 0.100 0.000 1.159 59 A CA -0.642 51.449 52.037 0.091 0.000 0.799 59 A CB 0.749 19.807 19.000 0.096 0.000 1.194 59 A HN 0.673 nan 8.150 nan 0.000 0.479 60 K N 2.651 123.087 120.400 0.060 0.000 2.349 60 K HA 0.451 4.763 4.320 -0.014 0.000 0.289 60 K C -1.140 175.458 176.600 -0.003 0.000 1.064 60 K CA 0.030 56.344 56.287 0.046 0.000 0.947 60 K CB 0.344 32.864 32.500 0.034 0.000 1.007 60 K HN 0.458 nan 8.250 nan 0.000 0.478 61 V N 3.154 123.056 119.914 -0.020 0.000 2.540 61 V HA 0.297 4.409 4.120 -0.014 0.000 0.302 61 V C -0.243 175.800 176.094 -0.084 0.000 1.035 61 V CA -0.877 61.324 62.300 -0.166 0.000 0.873 61 V CB 1.733 33.326 31.823 -0.384 0.000 0.992 61 V HN 0.821 nan 8.190 nan 0.000 0.428 62 T N 4.817 119.267 114.554 -0.173 0.000 2.864 62 T HA 0.645 4.987 4.350 -0.014 0.000 0.299 62 T C -0.698 173.853 174.700 -0.249 0.000 1.011 62 T CA -0.138 61.917 62.100 -0.075 0.000 0.975 62 T CB -0.229 68.610 68.868 -0.047 0.000 0.962 62 T HN 0.575 nan 8.240 nan 0.000 0.448 63 F N 2.880 122.735 119.950 -0.159 0.000 2.057 63 F HA -0.185 4.334 4.527 -0.014 0.000 0.347 63 F C 1.031 176.753 175.800 -0.131 0.000 1.113 63 F CA 0.383 58.306 58.000 -0.128 0.000 1.166 63 F CB -0.039 38.885 39.000 -0.127 0.000 1.782 63 F HN 0.695 nan 8.300 nan 0.000 0.743 64 R N 1.007 121.503 120.500 -0.006 0.000 2.540 64 R HA 0.085 4.417 4.340 -0.014 0.000 0.273 64 R C 0.383 176.506 176.300 -0.295 0.000 0.937 64 R CA -0.330 55.669 56.100 -0.168 0.000 1.127 64 R CB 0.302 30.443 30.300 -0.266 0.000 1.745 64 R HN 0.606 nan 8.270 nan 0.000 0.485 65 H N 2.507 121.438 119.070 -0.231 0.000 2.998 65 H HA 0.079 4.626 4.556 -0.014 0.000 0.353 65 H C -2.101 172.934 175.328 -0.489 0.000 1.099 65 H CA 0.043 55.785 56.048 -0.510 0.000 1.393 65 H CB 0.826 30.059 29.762 -0.882 0.000 1.343 65 H HN 0.272 nan 8.280 nan 0.000 0.609 66 P HA 0.460 nan 4.420 nan 0.000 0.332 66 P C -0.410 176.851 177.300 -0.065 0.000 1.256 66 P CA -0.380 62.618 63.100 -0.170 0.000 0.819 66 P CB 2.778 34.420 31.700 -0.097 0.000 1.377 67 F N -2.733 117.313 119.950 0.160 0.000 2.230 67 F HA -0.002 4.517 4.527 -0.014 0.000 0.316 67 F C -0.781 175.080 175.800 0.102 0.000 0.607 67 F CA -0.404 57.701 58.000 0.176 0.000 0.909 67 F CB -0.525 38.609 39.000 0.225 0.000 4.103 67 F HN 0.496 nan 8.300 nan 0.000 0.140 68 R N 0.500 121.215 120.500 0.359 0.000 2.259 68 R HA 0.136 4.468 4.340 -0.014 0.000 0.226 68 R C -2.365 174.078 176.300 0.239 0.000 0.736 68 R CA -0.164 56.048 56.100 0.188 0.000 0.774 68 R CB -1.973 28.372 30.300 0.076 0.000 1.535 68 R HN 0.504 nan 8.270 nan 0.000 0.319 69 Y N 2.830 123.196 120.300 0.110 0.000 2.376 69 Y HA 0.537 5.079 4.550 -0.014 0.000 0.325 69 Y C 1.327 177.370 175.900 0.238 0.000 1.199 69 Y CA 0.318 58.509 58.100 0.151 0.000 1.206 69 Y CB 1.457 39.994 38.460 0.128 0.000 1.229 69 Y HN 0.551 nan 8.280 nan 0.000 0.480 70 K N 0.861 121.540 120.400 0.465 0.000 2.567 70 K HA 0.044 4.356 4.320 -0.014 0.000 0.218 70 K C -0.255 176.453 176.600 0.180 0.000 1.440 70 K CA -0.052 56.427 56.287 0.320 0.000 0.995 70 K CB -0.206 32.400 32.500 0.177 0.000 1.186 70 K HN 0.877 nan 8.250 nan 0.000 0.593 71 H N 2.158 121.368 119.070 0.232 0.000 3.181 71 H HA 0.018 4.566 4.556 -0.014 0.000 0.316 71 H C -0.351 175.018 175.328 0.069 0.000 0.995 71 H CA 0.776 56.918 56.048 0.156 0.000 1.332 71 H CB 0.395 30.290 29.762 0.222 0.000 1.245 71 H HN 0.097 nan 8.280 nan 0.000 0.592 72 Q N 1.506 121.365 119.800 0.098 0.000 2.882 72 Q HA 0.485 4.817 4.340 -0.014 0.000 0.315 72 Q C -0.477 175.556 176.000 0.055 0.000 1.004 72 Q CA -1.173 54.634 55.803 0.007 0.000 0.777 72 Q CB 1.956 30.713 28.738 0.032 0.000 1.506 72 Q HN 0.843 nan 8.270 nan 0.000 0.489 73 K N -0.368 120.069 120.400 0.062 0.000 6.247 73 K HA -0.167 4.145 4.320 -0.014 0.000 0.784 73 K C -0.068 176.646 176.600 0.191 0.000 2.569 73 K CA 0.550 56.917 56.287 0.134 0.000 1.719 73 K CB -0.831 31.731 32.500 0.103 0.000 2.440 73 K HN 0.757 nan 8.250 nan 0.000 0.270 74 E N 0.173 120.536 120.200 0.272 0.000 4.231 74 E HA 0.405 4.747 4.350 -0.014 0.000 0.202 74 E C -0.424 176.362 176.600 0.310 0.000 1.161 74 E CA -0.351 56.181 56.400 0.221 0.000 0.821 74 E CB 0.212 29.981 29.700 0.116 0.000 2.683 74 E HN 0.409 nan 8.360 nan 0.000 0.517 75 L N 2.789 124.143 121.223 0.218 0.000 2.448 75 L HA 0.242 4.574 4.340 -0.014 0.000 0.278 75 L C -0.491 176.554 176.870 0.292 0.000 1.201 75 L CA -0.324 54.634 54.840 0.196 0.000 1.036 75 L CB -0.287 41.831 42.059 0.098 0.000 1.325 75 L HN 0.195 nan 8.230 nan 0.000 0.441 76 F N 1.506 121.511 119.950 0.091 0.000 2.378 76 F HA 0.209 4.728 4.527 -0.014 0.000 0.319 76 F C 0.734 176.655 175.800 0.201 0.000 1.155 76 F CA -1.003 57.079 58.000 0.138 0.000 1.157 76 F CB 0.828 40.023 39.000 0.326 0.000 1.252 76 F HN -0.136 nan 8.300 nan 0.000 0.550 77 V N 2.713 122.924 119.914 0.494 0.000 2.540 77 V HA 0.205 4.317 4.120 -0.014 0.000 0.297 77 V C 0.553 176.816 176.094 0.281 0.000 1.024 77 V CA -0.633 61.874 62.300 0.345 0.000 1.105 77 V CB 0.171 32.204 31.823 0.351 0.000 0.938 77 V HN 0.841 nan 8.190 nan 0.000 0.482 78 A N 5.089 128.015 122.820 0.176 0.000 2.445 78 A HA 0.700 5.012 4.320 -0.014 0.000 0.242 78 A C 0.440 178.086 177.584 0.103 0.000 1.075 78 A CA 0.370 52.484 52.037 0.127 0.000 0.777 78 A CB 0.395 19.441 19.000 0.076 0.000 1.013 78 A HN 1.322 nan 8.150 nan 0.000 0.493 79 A N 1.134 124.004 122.820 0.083 0.000 2.313 79 A HA 0.676 4.988 4.320 -0.014 0.000 0.323 79 A C -0.052 177.553 177.584 0.035 0.000 1.133 79 A CA -0.684 51.389 52.037 0.060 0.000 0.847 79 A CB 0.482 19.516 19.000 0.057 0.000 1.308 79 A HN 0.792 nan 8.150 nan 0.000 0.475 80 E N -0.200 120.014 120.200 0.023 0.000 2.384 80 E HA 0.361 4.703 4.350 -0.014 0.000 0.266 80 E C 1.050 177.643 176.600 -0.012 0.000 1.012 80 E CA 1.417 57.817 56.400 0.000 0.000 0.901 80 E CB 0.891 30.591 29.700 0.001 0.000 0.967 80 E HN 1.464 nan 8.360 nan 0.000 0.435 81 G N 2.933 111.704 108.800 -0.049 0.000 2.176 81 G HA2 -0.310 3.642 3.960 -0.014 0.000 0.253 81 G HA3 -0.310 3.642 3.960 -0.014 0.000 0.253 81 G C 0.427 175.321 174.900 -0.011 0.000 0.979 81 G CA 0.267 45.342 45.100 -0.042 0.000 0.641 81 G HN 0.448 nan 8.290 nan 0.000 0.530 82 M N -0.096 119.498 119.600 -0.009 0.000 2.217 82 M HA 0.618 5.090 4.480 -0.014 0.000 0.354 82 M C -0.139 176.181 176.300 0.032 0.000 1.225 82 M CA -0.030 55.291 55.300 0.036 0.000 1.137 82 M CB 0.743 33.370 32.600 0.046 0.000 1.576 82 M HN 0.182 nan 8.290 nan 0.000 0.461 83 Y N -0.048 120.240 120.300 -0.020 0.000 2.588 83 Y HA 0.254 4.796 4.550 -0.013 0.000 0.343 83 Y C 0.200 176.075 175.900 -0.043 0.000 1.065 83 Y CA -1.063 57.021 58.100 -0.027 0.000 1.038 83 Y CB 1.833 40.269 38.460 -0.041 0.000 1.297 83 Y HN 0.634 nan 8.280 nan 0.000 0.467 84 T N 0.788 115.482 114.554 0.233 0.000 2.905 84 T HA 0.360 4.701 4.350 -0.014 0.000 0.299 84 T C 1.105 175.791 174.700 -0.023 0.000 1.024 84 T CA 1.551 63.697 62.100 0.077 0.000 1.151 84 T CB -0.312 68.586 68.868 0.050 0.000 0.987 84 T HN 1.488 nan 8.240 nan 0.000 0.535 85 G N 3.361 112.122 108.800 -0.064 0.000 2.199 85 G HA2 -0.203 3.749 3.960 -0.014 0.000 0.254 85 G HA3 -0.203 3.749 3.960 -0.014 0.000 0.254 85 G C 0.089 174.823 174.900 -0.276 0.000 0.982 85 G CA 0.242 45.252 45.100 -0.151 0.000 0.632 85 G HN 0.889 nan 8.290 nan 0.000 0.529 86 Q N -0.003 119.699 119.800 -0.163 0.000 2.327 86 Q HA 0.556 4.888 4.340 -0.014 0.000 0.254 86 Q C 0.160 176.131 176.000 -0.049 0.000 0.952 86 Q CA -0.290 55.412 55.803 -0.169 0.000 0.884 86 Q CB 0.527 29.246 28.738 -0.032 0.000 1.224 86 Q HN 0.223 nan 8.270 nan 0.000 0.422 87 F N 0.490 120.365 119.950 -0.124 0.000 2.399 87 F HA 0.296 4.815 4.527 -0.014 0.000 0.342 87 F C 0.523 176.079 175.800 -0.407 0.000 1.106 87 F CA -0.949 56.879 58.000 -0.287 0.000 1.196 87 F CB 0.568 39.476 39.000 -0.153 0.000 1.163 87 F HN 0.062 nan 8.300 nan 0.000 0.547 88 V N 3.639 123.229 119.914 -0.539 0.000 2.604 88 V HA 0.460 4.572 4.120 -0.014 0.000 0.305 88 V C -1.119 174.437 176.094 -0.898 0.000 1.043 88 V CA -1.080 60.929 62.300 -0.484 0.000 0.888 88 V CB 1.890 33.465 31.823 -0.414 0.000 0.995 88 V HN 0.574 nan 8.190 nan 0.000 0.429 89 Y N 2.095 122.444 120.300 0.083 0.000 2.442 89 Y HA 0.591 5.133 4.550 -0.014 0.000 0.344 89 Y C -0.148 175.870 175.900 0.197 0.000 0.976 89 Y CA -0.536 57.628 58.100 0.106 0.000 1.040 89 Y CB 2.116 40.616 38.460 0.067 0.000 1.228 89 Y HN 0.649 nan 8.280 nan 0.000 0.451 90 C N 3.501 123.022 119.300 0.368 0.000 2.455 90 C HA 0.915 5.367 4.460 -0.014 0.000 0.321 90 C C 0.037 175.174 174.990 0.245 0.000 1.102 90 C CA 0.406 59.632 59.018 0.348 0.000 1.413 90 C CB -0.867 27.125 27.740 0.421 0.000 1.952 90 C HN 1.116 nan 8.230 nan 0.000 0.428 91 G N 4.748 113.663 108.800 0.192 0.000 2.368 91 G HA2 0.124 4.076 3.960 -0.014 0.000 0.302 91 G HA3 0.124 4.076 3.960 -0.014 0.000 0.302 91 G C 0.040 175.001 174.900 0.103 0.000 1.329 91 G CA -0.166 45.018 45.100 0.140 0.000 0.935 91 G HN 0.746 nan 8.290 nan 0.000 0.590 92 R N -0.339 120.204 120.500 0.072 0.000 2.091 92 R HA 0.015 4.347 4.340 -0.014 0.000 0.238 92 R C 1.855 178.168 176.300 0.021 0.000 1.136 92 R CA 1.784 57.909 56.100 0.042 0.000 0.959 92 R CB -0.109 30.211 30.300 0.033 0.000 0.856 92 R HN 0.388 nan 8.270 nan 0.000 0.437 93 R N -0.187 120.318 120.500 0.009 0.000 2.633 93 R HA 0.287 4.619 4.340 -0.014 0.000 0.348 93 R C -0.575 175.712 176.300 -0.023 0.000 1.100 93 R CA -0.170 55.920 56.100 -0.017 0.000 1.068 93 R CB 1.268 31.545 30.300 -0.039 0.000 1.351 93 R HN 0.142 nan 8.270 nan 0.000 0.575 94 A N 0.990 123.829 122.820 0.031 0.000 2.507 94 A HA 0.037 4.349 4.320 -0.014 0.000 0.235 94 A C 0.523 178.124 177.584 0.029 0.000 1.070 94 A CA 0.387 52.465 52.037 0.067 0.000 0.768 94 A CB 0.371 19.480 19.000 0.182 0.000 1.011 94 A HN 0.177 nan 8.150 nan 0.000 0.502 95 T N 1.127 115.690 114.554 0.014 0.000 2.918 95 T HA 0.296 4.638 4.350 -0.014 0.000 0.302 95 T C 0.247 174.985 174.700 0.064 0.000 1.045 95 T CA -0.340 61.767 62.100 0.011 0.000 1.114 95 T CB -0.043 68.822 68.868 -0.004 0.000 0.965 95 T HN 0.566 nan 8.240 nan 0.000 0.540 96 L N 4.831 126.078 121.223 0.040 0.000 2.395 96 L HA 0.413 4.745 4.340 -0.014 0.000 0.268 96 L C -0.005 176.898 176.870 0.055 0.000 1.223 96 L CA -0.075 54.792 54.840 0.045 0.000 1.093 96 L CB -0.419 41.655 42.059 0.025 0.000 1.349 96 L HN 0.561 nan 8.230 nan 0.000 0.427 97 S N 3.532 119.282 115.700 0.084 0.000 2.570 97 S HA 0.559 5.021 4.470 -0.014 0.000 0.286 97 S C -0.245 174.406 174.600 0.084 0.000 1.099 97 S CA -0.779 57.471 58.200 0.084 0.000 0.913 97 S CB 1.473 64.742 63.200 0.115 0.000 1.085 97 S HN 0.411 nan 8.310 nan 0.000 0.480 98 I N 3.140 123.749 120.570 0.064 0.000 2.683 98 I HA 0.302 4.464 4.170 -0.014 0.000 0.286 98 I C 1.587 177.749 176.117 0.075 0.000 1.175 98 I CA 1.452 62.786 61.300 0.057 0.000 1.429 98 I CB 0.358 38.382 38.000 0.039 0.000 1.371 98 I HN 1.077 nan 8.210 nan 0.000 0.569 99 G N 4.112 112.961 108.800 0.081 0.000 2.213 99 G HA2 -0.220 3.731 3.960 -0.014 0.000 0.226 99 G HA3 -0.220 3.731 3.960 -0.014 0.000 0.226 99 G C 0.150 175.129 174.900 0.132 0.000 0.992 99 G CA -0.584 44.577 45.100 0.101 0.000 0.632 99 G HN 0.562 nan 8.290 nan 0.000 0.511 100 N N -0.015 118.767 118.700 0.136 0.000 2.509 100 N HA 0.547 5.279 4.740 -0.014 0.000 0.287 100 N C -0.459 175.149 175.510 0.164 0.000 1.121 100 N CA -0.029 53.127 53.050 0.178 0.000 0.977 100 N CB 2.400 41.013 38.487 0.209 0.000 1.167 100 N HN 0.345 nan 8.380 nan 0.000 0.476 101 V N 3.424 123.461 119.914 0.206 0.000 2.495 101 V HA 0.732 4.843 4.120 -0.014 0.000 0.298 101 V C -0.791 175.388 176.094 0.142 0.000 1.031 101 V CA -0.479 61.913 62.300 0.154 0.000 0.871 101 V CB 0.845 32.778 31.823 0.184 0.000 0.988 101 V HN 0.566 nan 8.190 nan 0.000 0.432 102 L N 4.029 125.305 121.223 0.089 0.000 2.775 102 L HA 0.742 5.074 4.340 -0.014 0.000 0.263 102 L C -2.970 173.933 176.870 0.055 0.000 1.017 102 L CA -2.018 52.870 54.840 0.080 0.000 0.891 102 L CB 1.990 44.093 42.059 0.074 0.000 1.482 102 L HN 0.344 nan 8.230 nan 0.000 0.410 103 P HA 0.124 nan 4.420 nan 0.000 0.269 103 P C 0.848 178.176 177.300 0.047 0.000 1.215 103 P CA -0.043 63.084 63.100 0.046 0.000 0.780 103 P CB 1.583 33.309 31.700 0.044 0.000 0.898 104 I N 1.470 122.089 120.570 0.082 0.000 2.335 104 I HA -0.258 3.904 4.170 -0.014 0.000 0.251 104 I C 2.679 178.842 176.117 0.077 0.000 1.129 104 I CA 1.250 62.654 61.300 0.172 0.000 1.402 104 I CB -0.112 38.046 38.000 0.263 0.000 1.069 104 I HN 0.371 nan 8.210 nan 0.000 0.424 105 R N 0.521 121.019 120.500 -0.002 0.000 2.091 105 R HA -0.207 4.125 4.340 -0.014 0.000 0.238 105 R C 2.368 178.520 176.300 -0.248 0.000 1.136 105 R CA 2.050 58.061 56.100 -0.149 0.000 0.959 105 R CB -0.272 30.003 30.300 -0.041 0.000 0.856 105 R HN 0.539 nan 8.270 nan 0.000 0.437 106 S N -0.542 115.087 115.700 -0.119 0.000 2.515 106 S HA -0.001 4.461 4.470 -0.014 0.000 0.231 106 S C 0.798 175.334 174.600 -0.106 0.000 0.987 106 S CA 0.148 58.292 58.200 -0.094 0.000 0.936 106 S CB 0.022 63.204 63.200 -0.030 0.000 0.766 106 S HN 0.129 nan 8.310 nan 0.000 0.528 107 V N 3.280 123.119 119.914 -0.125 0.000 2.607 107 V HA 0.445 4.557 4.120 -0.014 0.000 0.289 107 V C -2.570 173.483 176.094 -0.069 0.000 1.053 107 V CA -2.400 59.876 62.300 -0.041 0.000 0.996 107 V CB 1.155 33.019 31.823 0.068 0.000 0.995 107 V HN 0.175 nan 8.190 nan 0.000 0.476 108 P HA 0.233 nan 4.420 nan 0.000 0.275 108 P C -0.711 176.657 177.300 0.112 0.000 1.227 108 P CA -0.194 62.921 63.100 0.025 0.000 0.781 108 P CB 0.458 32.167 31.700 0.016 0.000 0.906 109 E N 1.042 121.337 120.200 0.160 0.000 2.415 109 E HA 0.302 4.644 4.350 -0.014 0.000 0.262 109 E C 0.953 177.601 176.600 0.080 0.000 1.038 109 E CA 0.562 57.063 56.400 0.168 0.000 0.921 109 E CB -0.074 29.710 29.700 0.140 0.000 0.950 109 E HN 0.763 nan 8.360 nan 0.000 0.438 110 G N 1.198 110.030 108.800 0.054 0.000 2.132 110 G HA2 -0.183 3.769 3.960 -0.014 0.000 0.228 110 G HA3 -0.183 3.769 3.960 -0.014 0.000 0.228 110 G C -0.091 174.821 174.900 0.020 0.000 1.000 110 G CA -0.077 45.040 45.100 0.028 0.000 0.693 110 G HN 0.704 nan 8.290 nan 0.000 0.515 111 A N -0.179 122.661 122.820 0.034 0.000 2.331 111 A HA 0.816 5.128 4.320 -0.014 0.000 0.320 111 A C 0.283 177.875 177.584 0.013 0.000 1.138 111 A CA -0.337 51.710 52.037 0.016 0.000 0.790 111 A CB 1.825 20.844 19.000 0.031 0.000 1.206 111 A HN 1.164 nan 8.150 nan 0.000 0.470 112 V N 3.186 123.079 119.914 -0.035 0.000 2.572 112 V HA 0.359 4.471 4.120 -0.014 0.000 0.291 112 V C 0.527 176.630 176.094 0.014 0.000 1.039 112 V CA 0.351 62.625 62.300 -0.044 0.000 1.055 112 V CB 0.564 32.236 31.823 -0.252 0.000 0.969 112 V HN 0.966 nan 8.190 nan 0.000 0.482 113 V N 2.795 122.756 119.914 0.077 0.000 3.102 113 V HA 0.964 5.076 4.120 -0.014 0.000 0.312 113 V C -0.307 175.840 176.094 0.088 0.000 1.135 113 V CA -0.853 61.485 62.300 0.064 0.000 1.022 113 V CB 1.758 33.613 31.823 0.053 0.000 1.056 113 V HN 1.112 nan 8.190 nan 0.000 0.436 114 C N 0.052 119.373 119.300 0.036 0.000 3.291 114 C HA 0.670 5.122 4.460 -0.014 0.000 0.316 114 C C -0.110 174.830 174.990 -0.082 0.000 1.391 114 C CA -0.199 58.831 59.018 0.020 0.000 1.394 114 C CB 1.104 28.866 27.740 0.037 0.000 1.744 114 C HN 1.203 nan 8.230 nan 0.000 0.461 115 N N -0.033 118.599 118.700 -0.112 0.000 2.714 115 N HA -0.138 4.594 4.740 -0.014 0.000 0.253 115 N C -0.405 174.966 175.510 -0.231 0.000 1.024 115 N CA 0.792 53.695 53.050 -0.246 0.000 0.726 115 N CB -0.825 37.239 38.487 -0.705 0.000 0.908 115 N HN 0.773 nan 8.380 nan 0.000 0.542 116 V N 0.835 120.690 119.914 -0.099 0.000 2.530 116 V HA 0.049 4.161 4.120 -0.014 0.000 0.282 116 V C 1.083 177.018 176.094 -0.264 0.000 1.048 116 V CA -0.320 61.930 62.300 -0.083 0.000 0.997 116 V CB 1.189 33.082 31.823 0.116 0.000 0.987 116 V HN 0.177 nan 8.190 nan 0.000 0.477 117 E N 3.310 123.377 120.200 -0.223 0.000 2.398 117 E HA 0.045 4.387 4.350 -0.014 0.000 0.263 117 E C 0.662 176.973 176.600 -0.483 0.000 1.046 117 E CA -0.389 55.841 56.400 -0.283 0.000 0.908 117 E CB 0.893 30.532 29.700 -0.102 0.000 0.963 117 E HN 0.643 nan 8.360 nan 0.000 0.431 118 H N 2.087 120.793 119.070 -0.608 0.000 2.333 118 H HA -0.013 4.534 4.556 -0.014 0.000 0.302 118 H C 0.032 175.088 175.328 -0.452 0.000 1.075 118 H CA 1.346 57.138 56.048 -0.427 0.000 1.348 118 H CB 0.547 30.198 29.762 -0.186 0.000 1.393 118 H HN 0.463 nan 8.280 nan 0.000 0.509 119 H N -0.467 118.681 119.070 0.130 0.000 2.717 119 H HA 0.199 4.747 4.556 -0.014 0.000 0.366 119 H C -0.393 174.960 175.328 0.042 0.000 1.132 119 H CA -0.764 55.350 56.048 0.110 0.000 1.180 119 H CB 2.236 32.054 29.762 0.094 0.000 1.678 119 H HN -0.113 nan 8.280 nan 0.000 0.537 120 V N 2.126 122.113 119.914 0.121 0.000 2.539 120 V HA 0.072 4.183 4.120 -0.014 0.000 0.300 120 V C 1.455 177.598 176.094 0.082 0.000 1.019 120 V CA 1.598 63.947 62.300 0.081 0.000 1.160 120 V CB 0.220 32.090 31.823 0.078 0.000 0.901 120 V HN 1.195 nan 8.190 nan 0.000 0.481 121 G N 4.362 113.201 108.800 0.065 0.000 2.176 121 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.253 121 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.253 121 G C 0.465 175.395 174.900 0.050 0.000 0.979 121 G CA 0.552 45.689 45.100 0.061 0.000 0.641 121 G HN 0.994 nan 8.290 nan 0.000 0.530 122 D N -0.511 119.922 120.400 0.055 0.000 2.312 122 D HA 0.167 4.799 4.640 -0.014 0.000 0.211 122 D C 1.616 177.935 176.300 0.032 0.000 0.964 122 D CA 1.090 55.114 54.000 0.039 0.000 0.877 122 D CB -0.203 40.631 40.800 0.057 0.000 0.924 122 D HN 0.696 nan 8.370 nan 0.000 0.515 123 R N -2.477 118.057 120.500 0.056 0.000 3.004 123 R HA -0.011 4.321 4.340 -0.014 0.000 0.465 123 R C 0.464 176.885 176.300 0.202 0.000 0.527 123 R CA 0.563 56.738 56.100 0.125 0.000 1.419 123 R CB -1.846 28.504 30.300 0.083 0.000 2.058 123 R HN 0.541 nan 8.270 nan 0.000 0.353 124 G N -0.960 107.870 108.800 0.049 0.000 2.944 124 G HA2 0.238 4.190 3.960 -0.014 0.000 0.471 124 G HA3 0.238 4.190 3.960 -0.014 0.000 0.471 124 G C -0.231 174.635 174.900 -0.057 0.000 1.388 124 G CA -0.448 44.627 45.100 -0.043 0.000 1.087 124 G HN 0.110 nan 8.290 nan 0.000 0.596 125 V N 1.888 121.660 119.914 -0.237 0.000 2.948 125 V HA 0.451 4.563 4.120 -0.014 0.000 0.234 125 V C 0.621 176.684 176.094 -0.051 0.000 1.205 125 V CA 0.792 62.951 62.300 -0.236 0.000 1.234 125 V CB -0.236 31.219 31.823 -0.613 0.000 1.020 125 V HN 0.577 nan 8.190 nan 0.000 0.491 126 F N 0.698 120.654 119.950 0.011 0.000 2.399 126 F HA 0.778 5.297 4.527 -0.014 0.000 0.334 126 F C 0.668 176.458 175.800 -0.018 0.000 1.097 126 F CA -1.510 56.486 58.000 -0.006 0.000 1.076 126 F CB 0.350 39.331 39.000 -0.031 0.000 1.162 126 F HN 0.199 nan 8.300 nan 0.000 0.495 127 A N 2.864 125.785 122.820 0.169 0.000 1.758 127 A HA -0.146 4.165 4.320 -0.014 0.000 0.226 127 A C 0.633 178.253 177.584 0.061 0.000 1.327 127 A CA 0.650 52.737 52.037 0.084 0.000 0.681 127 A CB -1.369 17.680 19.000 0.082 0.000 1.173 127 A HN 0.963 nan 8.150 nan 0.000 0.234 128 R N 0.630 121.164 120.500 0.057 0.000 2.840 128 R HA 0.421 4.753 4.340 -0.014 0.000 0.173 128 R C 1.159 177.488 176.300 0.048 0.000 0.791 128 R CA 0.336 56.470 56.100 0.057 0.000 1.069 128 R CB 0.003 30.343 30.300 0.067 0.000 1.537 128 R HN 1.395 nan 8.270 nan 0.000 0.609 129 A N 1.511 124.353 122.820 0.038 0.000 2.366 129 A HA 0.322 4.633 4.320 -0.014 0.000 0.250 129 A C 0.093 177.692 177.584 0.025 0.000 1.099 129 A CA -0.081 51.971 52.037 0.025 0.000 0.794 129 A CB 0.268 19.278 19.000 0.017 0.000 1.056 129 A HN 0.223 nan 8.150 nan 0.000 0.499 130 S N -0.104 115.607 115.700 0.019 0.000 2.546 130 S HA 0.378 4.840 4.470 -0.014 0.000 0.290 130 S C 1.383 176.001 174.600 0.031 0.000 1.290 130 S CA 0.838 59.053 58.200 0.025 0.000 1.069 130 S CB 0.182 63.393 63.200 0.018 0.000 0.846 130 S HN 2.177 nan 8.310 nan 0.000 0.495 131 G N 2.962 111.793 108.800 0.052 0.000 2.233 131 G HA2 -0.252 3.700 3.960 -0.014 0.000 0.270 131 G HA3 -0.252 3.700 3.960 -0.014 0.000 0.270 131 G C -0.394 174.564 174.900 0.097 0.000 1.011 131 G CA 0.491 45.639 45.100 0.080 0.000 0.762 131 G HN 0.691 nan 8.290 nan 0.000 0.511 132 D N -1.104 119.330 120.400 0.057 0.000 2.326 132 D HA 0.743 5.375 4.640 -0.014 0.000 0.251 132 D C 0.042 176.373 176.300 0.052 0.000 1.023 132 D CA 0.045 54.010 54.000 -0.060 0.000 0.966 132 D CB 0.789 41.552 40.800 -0.060 0.000 1.156 132 D HN 0.541 nan 8.370 nan 0.000 0.494 133 Y N -1.869 118.438 120.300 0.012 0.000 2.604 133 Y HA 0.662 5.204 4.550 -0.013 0.000 0.331 133 Y C -1.404 174.501 175.900 0.009 0.000 1.158 133 Y CA -1.660 56.447 58.100 0.012 0.000 1.056 133 Y CB 0.375 38.840 38.460 0.009 0.000 1.330 133 Y HN 0.396 nan 8.280 nan 0.000 0.457 134 A N 2.761 125.696 122.820 0.192 0.000 2.264 134 A HA 0.786 5.098 4.320 -0.014 0.000 0.304 134 A C -1.120 176.588 177.584 0.207 0.000 1.100 134 A CA -0.833 51.278 52.037 0.122 0.000 0.839 134 A CB 0.940 19.991 19.000 0.084 0.000 1.121 134 A HN 0.939 nan 8.150 nan 0.000 0.496 135 I N 1.474 122.121 120.570 0.128 0.000 2.447 135 I HA 0.386 4.548 4.170 -0.014 0.000 0.287 135 I C -1.054 175.084 176.117 0.035 0.000 1.023 135 I CA -0.756 60.610 61.300 0.110 0.000 1.083 135 I CB 1.740 39.815 38.000 0.125 0.000 1.245 135 I HN 0.323 nan 8.210 nan 0.000 0.434 136 V N 8.677 128.605 119.914 0.024 0.000 2.387 136 V HA 0.104 4.216 4.120 -0.014 0.000 0.260 136 V C 0.991 177.052 176.094 -0.056 0.000 1.054 136 V CA 0.341 62.619 62.300 -0.037 0.000 0.967 136 V CB 0.915 32.737 31.823 -0.002 0.000 1.036 136 V HN 0.764 nan 8.190 nan 0.000 0.481 137 I N 3.514 124.032 120.570 -0.087 0.000 2.296 137 I HA 0.026 4.188 4.170 -0.014 0.000 0.242 137 I C 0.980 177.039 176.117 -0.097 0.000 1.087 137 I CA 1.083 62.343 61.300 -0.067 0.000 1.393 137 I CB 0.678 38.647 38.000 -0.052 0.000 1.093 137 I HN 0.614 nan 8.210 nan 0.000 0.421 138 S N -1.596 113.990 115.700 -0.190 0.000 2.570 138 S HA 0.515 4.977 4.470 -0.014 0.000 0.286 138 S C -0.930 173.468 174.600 -0.337 0.000 1.099 138 S CA -0.568 57.536 58.200 -0.160 0.000 0.913 138 S CB 2.045 65.194 63.200 -0.085 0.000 1.085 138 S HN 0.348 nan 8.310 nan 0.000 0.480 139 H N 0.925 119.997 119.070 0.004 0.000 4.855 139 H HA 0.372 4.920 4.556 -0.013 0.000 0.100 139 H C -0.417 174.914 175.328 0.004 0.000 1.272 139 H CA -0.147 55.904 56.048 0.005 0.000 0.815 139 H CB 0.100 29.866 29.762 0.007 0.000 1.345 139 H HN 0.589 nan 8.280 nan 0.000 0.139 140 N N -0.786 118.031 118.700 0.194 0.000 6.941 140 N HA -0.106 4.626 4.740 -0.014 0.000 0.424 140 N C -2.919 172.640 175.510 0.082 0.000 0.950 140 N CA 0.361 53.468 53.050 0.094 0.000 1.338 140 N CB -1.390 37.133 38.487 0.060 0.000 0.820 140 N HN 0.169 nan 8.380 nan 0.000 0.276 141 P HA 0.151 nan 4.420 nan 0.000 0.273 141 P C -0.953 176.376 177.300 0.048 0.000 1.319 141 P CA 0.583 63.699 63.100 0.027 0.000 0.885 141 P CB -0.134 31.573 31.700 0.011 0.000 1.015 142 D N 2.752 123.200 120.400 0.080 0.000 2.373 142 D HA 0.126 4.758 4.640 -0.014 0.000 0.227 142 D C 0.913 177.250 176.300 0.061 0.000 1.091 142 D CA -0.366 53.679 54.000 0.075 0.000 0.840 142 D CB 0.402 41.258 40.800 0.093 0.000 1.060 142 D HN 0.058 nan 8.370 nan 0.000 0.502 143 N N 1.414 120.138 118.700 0.041 0.000 2.142 143 N HA -0.073 4.659 4.740 -0.014 0.000 0.186 143 N C 1.802 177.335 175.510 0.039 0.000 1.023 143 N CA 1.191 54.262 53.050 0.036 0.000 0.852 143 N CB 0.232 38.735 38.487 0.027 0.000 0.998 143 N HN 0.483 nan 8.380 nan 0.000 0.424 144 G N -1.151 107.670 108.800 0.035 0.000 2.395 144 G HA2 -0.004 3.948 3.960 -0.014 0.000 0.214 144 G HA3 -0.004 3.948 3.960 -0.014 0.000 0.214 144 G C 0.301 175.220 174.900 0.033 0.000 1.177 144 G CA 0.689 45.808 45.100 0.031 0.000 0.794 144 G HN 0.197 nan 8.290 nan 0.000 0.532 145 T N -0.570 114.005 114.554 0.035 0.000 2.982 145 T HA 0.504 4.845 4.350 -0.014 0.000 0.321 145 T C -0.915 173.796 174.700 0.019 0.000 1.229 145 T CA -0.415 61.697 62.100 0.021 0.000 1.044 145 T CB 1.947 70.816 68.868 0.001 0.000 1.184 145 T HN 0.354 nan 8.240 nan 0.000 0.477 146 S N 2.016 117.715 115.700 -0.002 0.000 2.449 146 S HA 0.682 5.144 4.470 -0.014 0.000 0.310 146 S C -0.460 174.062 174.600 -0.131 0.000 1.096 146 S CA -1.038 57.110 58.200 -0.086 0.000 1.095 146 S CB 1.510 64.695 63.200 -0.025 0.000 1.007 146 S HN 0.736 nan 8.310 nan 0.000 0.474 147 R N 3.077 123.463 120.500 -0.189 0.000 2.255 147 R HA 0.664 4.996 4.340 -0.014 0.000 0.326 147 R C -1.207 175.004 176.300 -0.147 0.000 0.986 147 R CA -0.534 55.484 56.100 -0.137 0.000 0.847 147 R CB 0.416 30.652 30.300 -0.107 0.000 1.111 147 R HN 0.811 nan 8.270 nan 0.000 0.452 148 I N 3.288 123.792 120.570 -0.110 0.000 2.569 148 I HA 0.334 4.496 4.170 -0.014 0.000 0.296 148 I C -0.544 175.520 176.117 -0.088 0.000 1.028 148 I CA -1.001 60.248 61.300 -0.086 0.000 1.082 148 I CB 2.302 40.271 38.000 -0.052 0.000 1.264 148 I HN 0.494 nan 8.210 nan 0.000 0.429 149 K N 6.172 126.537 120.400 -0.059 0.000 2.265 149 K HA 0.585 4.897 4.320 -0.014 0.000 0.267 149 K C -0.905 175.653 176.600 -0.069 0.000 0.994 149 K CA -0.522 55.726 56.287 -0.065 0.000 0.860 149 K CB 0.944 33.422 32.500 -0.036 0.000 1.099 149 K HN 0.512 nan 8.250 nan 0.000 0.448 150 L N 5.289 126.440 121.223 -0.121 0.000 2.475 150 L HA 0.278 4.609 4.340 -0.014 0.000 0.253 150 L C -1.342 175.452 176.870 -0.126 0.000 1.198 150 L CA -2.058 52.704 54.840 -0.130 0.000 0.814 150 L CB 0.266 42.204 42.059 -0.202 0.000 1.134 150 L HN 0.580 nan 8.230 nan 0.000 0.478 151 P HA -0.132 nan 4.420 nan 0.000 0.220 151 P C 1.446 178.660 177.300 -0.143 0.000 1.148 151 P CA 1.141 64.113 63.100 -0.213 0.000 0.803 151 P CB 0.023 31.573 31.700 -0.251 0.000 0.782 152 S N -1.376 114.259 115.700 -0.108 0.000 2.507 152 S HA 0.086 4.547 4.470 -0.014 0.000 0.235 152 S C 1.762 176.321 174.600 -0.068 0.000 0.988 152 S CA 1.016 59.169 58.200 -0.079 0.000 0.944 152 S CB -1.394 61.764 63.200 -0.070 0.000 0.762 152 S HN 0.317 nan 8.310 nan 0.000 0.526 153 G N 0.390 109.145 108.800 -0.075 0.000 2.176 153 G HA2 -0.037 3.914 3.960 -0.014 0.000 0.232 153 G HA3 -0.037 3.914 3.960 -0.014 0.000 0.232 153 G C 0.186 175.047 174.900 -0.065 0.000 0.986 153 G CA -0.095 44.970 45.100 -0.060 0.000 0.643 153 G HN 1.274 nan 8.290 nan 0.000 0.522 154 A N 0.167 122.937 122.820 -0.084 0.000 2.388 154 A HA 0.661 4.973 4.320 -0.014 0.000 0.257 154 A C 0.428 177.949 177.584 -0.105 0.000 1.095 154 A CA 0.247 52.231 52.037 -0.090 0.000 0.791 154 A CB 0.402 19.339 19.000 -0.106 0.000 1.029 154 A HN 0.368 nan 8.150 nan 0.000 0.489 155 K N 1.663 122.008 120.400 -0.092 0.000 2.263 155 K HA 0.327 4.639 4.320 -0.014 0.000 0.272 155 K C -0.459 176.072 176.600 -0.115 0.000 1.033 155 K CA -0.189 56.042 56.287 -0.093 0.000 0.884 155 K CB 1.385 33.845 32.500 -0.067 0.000 1.107 155 K HN 0.647 nan 8.250 nan 0.000 0.460 156 K N 3.628 123.938 120.400 -0.150 0.000 2.182 156 K HA 0.385 4.697 4.320 -0.014 0.000 0.262 156 K C -0.793 175.729 176.600 -0.130 0.000 0.957 156 K CA -0.580 55.600 56.287 -0.178 0.000 0.842 156 K CB 0.925 33.231 32.500 -0.324 0.000 1.099 156 K HN 0.480 nan 8.250 nan 0.000 0.438 157 I N 4.455 124.962 120.570 -0.104 0.000 2.304 157 I HA 0.220 4.381 4.170 -0.014 0.000 0.291 157 I C -0.498 175.576 176.117 -0.071 0.000 1.018 157 I CA -0.634 60.622 61.300 -0.072 0.000 1.260 157 I CB 1.446 39.418 38.000 -0.046 0.000 1.390 157 I HN 0.276 nan 8.210 nan 0.000 0.475 158 V N 8.673 128.555 119.914 -0.054 0.000 3.040 158 V HA 0.582 4.694 4.120 -0.014 0.000 0.312 158 V C -2.417 173.667 176.094 -0.017 0.000 1.115 158 V CA -2.350 59.923 62.300 -0.046 0.000 0.998 158 V CB 3.004 34.818 31.823 -0.015 0.000 1.042 158 V HN 0.429 nan 8.190 nan 0.000 0.433 159 P HA 0.212 nan 4.420 nan 0.000 0.268 159 P C 0.350 177.672 177.300 0.036 0.000 1.204 159 P CA 0.321 63.429 63.100 0.014 0.000 0.768 159 P CB 0.858 32.568 31.700 0.018 0.000 0.842 160 S N 1.023 116.758 115.700 0.059 0.000 2.469 160 S HA -0.118 4.344 4.470 -0.014 0.000 0.238 160 S C 1.823 176.466 174.600 0.071 0.000 0.998 160 S CA 1.170 59.426 58.200 0.093 0.000 0.957 160 S CB -0.462 62.801 63.200 0.105 0.000 0.764 160 S HN 0.514 nan 8.310 nan 0.000 0.514 161 S N 0.144 115.876 115.700 0.053 0.000 2.561 161 S HA 0.027 4.489 4.470 -0.014 0.000 0.225 161 S C 0.639 175.266 174.600 0.044 0.000 0.977 161 S CA -0.173 58.056 58.200 0.049 0.000 0.926 161 S CB -0.550 62.680 63.200 0.050 0.000 0.769 161 S HN 0.519 nan 8.310 nan 0.000 0.533 162 C N 3.675 122.996 119.300 0.035 0.000 2.629 162 C HA 0.367 4.819 4.460 -0.014 0.000 0.410 162 C C 0.943 175.946 174.990 0.021 0.000 1.339 162 C CA -0.792 58.235 59.018 0.015 0.000 1.810 162 C CB -0.969 26.763 27.740 -0.014 0.000 2.549 162 C HN 0.497 nan 8.230 nan 0.000 0.589 163 R N 1.938 122.445 120.500 0.012 0.000 2.531 163 R HA 0.655 4.987 4.340 -0.014 0.000 0.273 163 R C 0.019 176.295 176.300 -0.040 0.000 1.070 163 R CA -0.053 56.051 56.100 0.007 0.000 1.112 163 R CB 0.733 31.048 30.300 0.024 0.000 1.049 163 R HN 0.875 nan 8.270 nan 0.000 0.508 164 A N 1.766 124.561 122.820 -0.042 0.000 2.602 164 A HA 0.549 4.861 4.320 -0.014 0.000 0.290 164 A C -1.493 176.042 177.584 -0.081 0.000 1.114 164 A CA -0.811 51.175 52.037 -0.085 0.000 0.683 164 A CB 1.810 20.800 19.000 -0.016 0.000 1.281 164 A HN 0.694 nan 8.150 nan 0.000 0.416 165 M N 1.110 120.642 119.600 -0.112 0.000 2.364 165 M HA 0.666 5.138 4.480 -0.014 0.000 0.334 165 M C -1.376 174.922 176.300 -0.003 0.000 1.107 165 M CA -0.548 54.720 55.300 -0.054 0.000 0.988 165 M CB 0.851 33.393 32.600 -0.097 0.000 1.673 165 M HN 0.574 nan 8.290 nan 0.000 0.441 166 I N 4.508 125.097 120.570 0.031 0.000 2.529 166 I HA 0.617 4.778 4.170 -0.014 0.000 0.284 166 I C 0.795 176.928 176.117 0.027 0.000 1.082 166 I CA 0.417 61.736 61.300 0.033 0.000 1.406 166 I CB 0.500 38.525 38.000 0.043 0.000 1.405 166 I HN 0.958 nan 8.210 nan 0.000 0.548 167 G N 5.223 114.029 108.800 0.010 0.000 2.479 167 G HA2 -0.052 3.900 3.960 -0.014 0.000 0.686 167 G HA3 -0.052 3.900 3.960 -0.014 0.000 0.686 167 G C -1.166 173.743 174.900 0.016 0.000 1.295 167 G CA -0.773 44.325 45.100 -0.003 0.000 0.922 167 G HN 0.778 nan 8.290 nan 0.000 0.582 168 Q N -0.926 118.883 119.800 0.015 0.000 2.215 168 Q HA 0.771 5.103 4.340 -0.014 0.000 0.256 168 Q C 0.065 176.123 176.000 0.097 0.000 0.972 168 Q CA -1.083 54.784 55.803 0.107 0.000 0.889 168 Q CB 2.166 30.992 28.738 0.146 0.000 1.281 168 Q HN 0.728 nan 8.270 nan 0.000 0.456 169 V N 1.418 121.402 119.914 0.118 0.000 2.843 169 V HA 0.274 4.386 4.120 -0.014 0.000 0.305 169 V C 0.575 176.709 176.094 0.067 0.000 1.065 169 V CA 0.116 62.465 62.300 0.081 0.000 1.116 169 V CB 0.706 32.573 31.823 0.073 0.000 0.968 169 V HN 0.923 nan 8.190 nan 0.000 0.487 170 A N 3.233 126.083 122.820 0.051 0.000 2.386 170 A HA 0.568 4.880 4.320 -0.014 0.000 0.246 170 A C 1.405 179.010 177.584 0.036 0.000 1.089 170 A CA 0.391 52.450 52.037 0.036 0.000 0.790 170 A CB -0.199 18.818 19.000 0.028 0.000 1.042 170 A HN 2.251 nan 8.150 nan 0.000 0.497 171 G N -0.518 108.300 108.800 0.030 0.000 2.132 171 G HA2 0.094 4.045 3.960 -0.014 0.000 0.234 171 G HA3 0.094 4.045 3.960 -0.014 0.000 0.234 171 G C 0.801 175.720 174.900 0.031 0.000 0.989 171 G CA 0.440 45.558 45.100 0.031 0.000 0.676 171 G HN 1.912 nan 8.290 nan 0.000 0.522 172 G N -1.197 107.625 108.800 0.036 0.000 2.554 172 G HA2 0.534 4.485 3.960 -0.014 0.000 0.238 172 G HA3 0.534 4.485 3.960 -0.014 0.000 0.238 172 G C 1.472 176.389 174.900 0.029 0.000 1.259 172 G CA 1.392 46.516 45.100 0.040 0.000 0.843 172 G HN 1.901 nan 8.290 nan 0.000 0.582 173 G N 0.472 109.288 108.800 0.026 0.000 2.157 173 G HA2 -0.289 3.663 3.960 -0.014 0.000 0.248 173 G HA3 -0.289 3.663 3.960 -0.014 0.000 0.248 173 G C 1.306 176.213 174.900 0.013 0.000 0.979 173 G CA 0.817 45.928 45.100 0.019 0.000 0.650 173 G HN 0.818 nan 8.290 nan 0.000 0.529 174 R N -0.142 120.365 120.500 0.012 0.000 2.096 174 R HA -0.064 4.268 4.340 -0.014 0.000 0.235 174 R C 2.571 178.871 176.300 -0.000 0.000 1.127 174 R CA 2.103 58.208 56.100 0.007 0.000 0.968 174 R CB -0.395 29.911 30.300 0.010 0.000 0.861 174 R HN 0.416 nan 8.270 nan 0.000 0.440 175 T N 0.627 115.181 114.554 0.001 0.000 2.915 175 T HA -0.082 4.260 4.350 -0.014 0.000 0.269 175 T C 1.290 175.991 174.700 0.002 0.000 1.071 175 T CA 1.116 63.216 62.100 -0.001 0.000 1.132 175 T CB -0.040 68.829 68.868 0.001 0.000 0.878 175 T HN 0.415 nan 8.240 nan 0.000 0.479 176 E N 1.080 121.283 120.200 0.005 0.000 2.058 176 E HA -0.127 4.215 4.350 -0.014 0.000 0.194 176 E C 1.052 177.656 176.600 0.006 0.000 0.997 176 E CA 0.928 57.333 56.400 0.007 0.000 0.801 176 E CB -0.043 29.662 29.700 0.009 0.000 0.746 176 E HN 0.451 nan 8.360 nan 0.000 0.450 177 K N 1.918 122.320 120.400 0.003 0.000 2.143 177 K HA 0.220 4.531 4.320 -0.014 0.000 0.272 177 K C -2.526 174.075 176.600 0.001 0.000 1.001 177 K CA -1.760 54.529 56.287 0.003 0.000 0.915 177 K CB 0.767 33.268 32.500 0.001 0.000 1.047 177 K HN -0.250 nan 8.250 nan 0.000 0.458 178 P HA 0.099 nan 4.420 nan 0.000 0.277 178 P C 0.222 177.525 177.300 0.005 0.000 1.240 178 P CA -0.596 62.509 63.100 0.010 0.000 0.798 178 P CB 0.751 32.461 31.700 0.016 0.000 0.979 179 M N 1.032 120.636 119.600 0.007 0.000 2.099 179 M HA -0.030 4.442 4.480 -0.014 0.000 0.262 179 M C 1.388 177.693 176.300 0.009 0.000 1.067 179 M CA 1.067 56.364 55.300 -0.005 0.000 1.124 179 M CB -1.329 31.263 32.600 -0.012 0.000 1.353 179 M HN 0.326 nan 8.290 nan 0.000 0.410 180 L N -0.124 121.115 121.223 0.027 0.000 4.001 180 L HA -0.281 4.051 4.340 -0.014 0.000 0.413 180 L C -0.106 176.785 176.870 0.035 0.000 1.185 180 L CA 0.754 55.614 54.840 0.032 0.000 0.963 180 L CB -1.644 40.428 42.059 0.022 0.000 1.976 180 L HN 0.326 nan 8.230 nan 0.000 0.939 181 K N -1.595 118.832 120.400 0.046 0.000 2.527 181 K HA 0.646 4.958 4.320 -0.014 0.000 0.260 181 K C 0.765 177.430 176.600 0.107 0.000 0.937 181 K CA 0.006 56.333 56.287 0.067 0.000 0.826 181 K CB 1.820 34.356 32.500 0.060 0.000 1.359 181 K HN -0.105 nan 8.250 nan 0.000 0.434 182 A N 1.694 124.603 122.820 0.148 0.000 1.933 182 A HA -0.096 4.216 4.320 -0.014 0.000 0.218 182 A C 1.844 179.616 177.584 0.314 0.000 1.175 182 A CA 2.283 54.477 52.037 0.262 0.000 0.628 182 A CB -0.873 18.275 19.000 0.247 0.000 0.814 182 A HN 0.907 nan 8.150 nan 0.000 0.444 183 G N 0.128 109.055 108.800 0.210 0.000 2.442 183 G HA2 -0.289 3.663 3.960 -0.014 0.000 0.219 183 G HA3 -0.289 3.663 3.960 -0.014 0.000 0.219 183 G C 1.349 176.375 174.900 0.211 0.000 1.141 183 G CA 1.148 46.386 45.100 0.231 0.000 0.763 183 G HN 0.550 nan 8.290 nan 0.000 0.554 184 N N 1.384 120.147 118.700 0.105 0.000 2.120 184 N HA -0.069 4.662 4.740 -0.014 0.000 0.188 184 N C 2.449 177.923 175.510 -0.059 0.000 1.024 184 N CA 1.310 54.378 53.050 0.029 0.000 0.852 184 N CB -0.616 37.871 38.487 -0.000 0.000 1.003 184 N HN 0.324 nan 8.380 nan 0.000 0.424 185 A N 0.338 123.107 122.820 -0.085 0.000 1.902 185 A HA -0.195 4.117 4.320 -0.014 0.000 0.217 185 A C 2.171 179.426 177.584 -0.549 0.000 1.181 185 A CA 1.208 53.032 52.037 -0.355 0.000 0.623 185 A CB -0.997 17.880 19.000 -0.206 0.000 0.818 185 A HN 0.412 nan 8.150 nan 0.000 0.443 186 Y N -0.285 119.799 120.300 -0.359 0.000 2.097 186 Y HA -0.276 4.266 4.550 -0.013 0.000 0.282 186 Y C 2.483 178.351 175.900 -0.053 0.000 1.152 186 Y CA 2.357 60.392 58.100 -0.107 0.000 1.136 186 Y CB -0.700 37.909 38.460 0.249 0.000 0.975 186 Y HN 0.539 nan 8.280 nan 0.000 0.498 187 H N 0.853 119.749 119.070 -0.290 0.000 2.389 187 H HA -0.146 4.402 4.556 -0.014 0.000 0.299 187 H C 2.275 177.406 175.328 -0.329 0.000 1.081 187 H CA 1.849 57.676 56.048 -0.368 0.000 1.345 187 H CB 0.005 29.663 29.762 -0.172 0.000 1.393 187 H HN 0.486 nan 8.280 nan 0.000 0.520 188 K N 0.051 120.291 120.400 -0.267 0.000 2.097 188 K HA -0.184 4.128 4.320 -0.014 0.000 0.206 188 K C 1.628 177.915 176.600 -0.521 0.000 1.049 188 K CA 1.414 57.481 56.287 -0.366 0.000 0.933 188 K CB -0.287 31.935 32.500 -0.464 0.000 0.717 188 K HN 0.203 nan 8.250 nan 0.000 0.442 189 Y N 1.029 121.080 120.300 -0.415 0.000 2.242 189 Y HA -0.020 4.522 4.550 -0.013 0.000 0.291 189 Y C 2.574 178.246 175.900 -0.379 0.000 1.137 189 Y CA 1.169 59.039 58.100 -0.385 0.000 1.181 189 Y CB -0.286 37.922 38.460 -0.420 0.000 0.989 189 Y HN 0.064 nan 8.280 nan 0.000 0.527 190 R N 0.033 120.279 120.500 -0.423 0.000 2.115 190 R HA -0.105 4.227 4.340 -0.014 0.000 0.230 190 R C 1.701 177.620 176.300 -0.634 0.000 1.111 190 R CA 1.304 57.080 56.100 -0.539 0.000 0.976 190 R CB -0.222 29.574 30.300 -0.841 0.000 0.870 190 R HN 0.224 nan 8.270 nan 0.000 0.445 191 V N 0.448 120.023 119.914 -0.564 0.000 2.970 191 V HA -0.078 4.034 4.120 -0.014 0.000 0.260 191 V C 0.748 176.670 176.094 -0.286 0.000 1.100 191 V CA 1.310 63.315 62.300 -0.492 0.000 1.122 191 V CB -0.324 31.413 31.823 -0.143 0.000 0.721 191 V HN 0.132 nan 8.190 nan 0.000 0.483 192 K N -0.676 119.606 120.400 -0.198 0.000 2.312 192 K HA 0.493 4.805 4.320 -0.014 0.000 0.236 192 K C 0.196 176.772 176.600 -0.041 0.000 1.079 192 K CA -0.873 55.373 56.287 -0.068 0.000 0.900 192 K CB 0.599 33.075 32.500 -0.040 0.000 1.297 192 K HN -0.178 nan 8.250 nan 0.000 0.498 193 R N 2.634 123.144 120.500 0.015 0.000 2.870 193 R HA 0.220 4.552 4.340 -0.014 0.000 0.254 193 R C -1.011 175.299 176.300 0.016 0.000 1.392 193 R CA 0.205 56.320 56.100 0.024 0.000 1.322 193 R CB -0.857 29.483 30.300 0.066 0.000 1.205 193 R HN 0.577 nan 8.270 nan 0.000 0.597 194 N N 1.902 120.553 118.700 -0.082 0.000 2.636 194 N HA 0.044 4.776 4.740 -0.014 0.000 0.261 194 N C -1.844 173.474 175.510 -0.320 0.000 1.195 194 N CA -0.458 52.507 53.050 -0.142 0.000 0.902 194 N CB 1.933 40.427 38.487 0.013 0.000 1.627 194 N HN 0.370 nan 8.380 nan 0.000 0.491 195 C N 3.758 122.740 119.300 -0.531 0.000 2.255 195 C HA 0.750 5.202 4.460 -0.014 0.000 0.326 195 C C -0.367 174.524 174.990 -0.164 0.000 1.258 195 C CA -0.395 58.352 59.018 -0.453 0.000 1.676 195 C CB -1.385 25.951 27.740 -0.674 0.000 2.314 195 C HN 0.674 nan 8.230 nan 0.000 0.509 196 W N 6.708 127.834 121.300 -0.291 0.000 3.040 196 W HA 0.634 5.286 4.660 -0.012 0.000 0.344 196 W C -2.445 173.997 176.519 -0.129 0.000 1.201 196 W CA -1.556 55.607 57.345 -0.303 0.000 1.119 196 W CB 0.475 29.570 29.460 -0.608 0.000 1.478 196 W HN 0.535 nan 8.180 nan 0.000 0.586 197 P HA 0.135 nan 4.420 nan 0.000 0.270 197 P C -1.473 175.371 177.300 -0.761 0.000 1.227 197 P CA 0.120 62.213 63.100 -1.679 0.000 0.788 197 P CB 0.453 31.235 31.700 -1.530 0.000 0.926 198 K N 0.342 120.381 120.400 -0.603 0.000 2.235 198 K HA 0.455 4.767 4.320 -0.014 0.000 0.266 198 K C -0.813 175.664 176.600 -0.206 0.000 0.980 198 K CA -0.857 55.271 56.287 -0.264 0.000 0.849 198 K CB 1.487 33.916 32.500 -0.118 0.000 1.098 198 K HN 0.096 nan 8.250 nan 0.000 0.445 199 V N 3.604 123.428 119.914 -0.150 0.000 2.607 199 V HA 0.252 4.364 4.120 -0.014 0.000 0.289 199 V C 0.485 176.510 176.094 -0.115 0.000 1.053 199 V CA -0.668 61.557 62.300 -0.125 0.000 0.996 199 V CB 1.161 32.924 31.823 -0.100 0.000 0.995 199 V HN 0.689 nan 8.190 nan 0.000 0.476 200 R N 2.508 122.929 120.500 -0.131 0.000 2.539 200 R HA 0.264 4.596 4.340 -0.014 0.000 0.275 200 R C 1.510 177.660 176.300 -0.250 0.000 1.077 200 R CA 0.318 56.307 56.100 -0.184 0.000 1.097 200 R CB 0.414 30.612 30.300 -0.170 0.000 1.018 200 R HN 0.934 nan 8.270 nan 0.000 0.483 201 G N 0.926 109.449 108.800 -0.463 0.000 2.418 201 G HA2 -0.200 3.752 3.960 -0.014 0.000 0.217 201 G HA3 -0.200 3.752 3.960 -0.014 0.000 0.217 201 G C 1.198 175.860 174.900 -0.397 0.000 1.158 201 G CA 0.481 45.147 45.100 -0.723 0.000 0.771 201 G HN 0.370 nan 8.290 nan 0.000 0.545 202 V N 1.522 121.229 119.914 -0.346 0.000 2.490 202 V HA -0.116 3.996 4.120 -0.014 0.000 0.250 202 V C 3.270 179.300 176.094 -0.108 0.000 1.061 202 V CA 1.799 64.005 62.300 -0.155 0.000 1.064 202 V CB -0.782 30.970 31.823 -0.119 0.000 0.670 202 V HN 0.465 nan 8.190 nan 0.000 0.461 203 A N -0.492 122.259 122.820 -0.115 0.000 2.019 203 A HA -0.031 4.281 4.320 -0.014 0.000 0.219 203 A C 1.407 178.956 177.584 -0.058 0.000 1.164 203 A CA 1.123 53.114 52.037 -0.076 0.000 0.644 203 A CB -0.386 18.566 19.000 -0.080 0.000 0.805 203 A HN 0.547 nan 8.150 nan 0.000 0.449 204 M N 0.251 119.815 119.600 -0.060 0.000 2.159 204 M HA 0.253 4.724 4.480 -0.014 0.000 0.293 204 M C 0.198 176.489 176.300 -0.016 0.000 1.186 204 M CA -0.670 54.615 55.300 -0.025 0.000 1.073 204 M CB 0.259 32.862 32.600 0.005 0.000 1.419 204 M HN 0.431 nan 8.290 nan 0.000 0.490 205 N N 0.658 119.355 118.700 -0.005 0.000 2.483 205 N HA 0.256 4.987 4.740 -0.014 0.000 0.269 205 N C -2.277 173.237 175.510 0.007 0.000 1.209 205 N CA -1.330 51.717 53.050 -0.004 0.000 0.969 205 N CB -0.250 38.235 38.487 -0.004 0.000 1.173 205 N HN 0.307 nan 8.380 nan 0.000 0.475 206 P HA -0.229 nan 4.420 nan 0.000 0.216 206 P C 1.353 178.663 177.300 0.016 0.000 1.150 206 P CA 0.825 63.929 63.100 0.006 0.000 0.843 206 P CB 0.099 31.795 31.700 -0.008 0.000 0.787 207 V N 0.671 120.591 119.914 0.010 0.000 2.407 207 V HA -0.191 3.921 4.120 -0.014 0.000 0.248 207 V C 2.329 178.432 176.094 0.014 0.000 1.055 207 V CA 2.063 64.366 62.300 0.006 0.000 1.049 207 V CB -0.907 30.917 31.823 0.003 0.000 0.662 207 V HN -0.013 nan 8.190 nan 0.000 0.455 208 E N -0.829 119.391 120.200 0.034 0.000 2.107 208 E HA 0.021 4.363 4.350 -0.014 0.000 0.191 208 E C 0.738 177.403 176.600 0.107 0.000 0.982 208 E CA 0.930 57.363 56.400 0.054 0.000 0.809 208 E CB -0.037 29.698 29.700 0.059 0.000 0.756 208 E HN 0.859 nan 8.360 nan 0.000 0.459 209 H N -2.093 116.980 119.070 0.005 0.000 3.016 209 H HA 0.154 4.703 4.556 -0.012 0.000 0.362 209 H C -2.060 173.278 175.328 0.016 0.000 1.233 209 H CA -1.622 54.442 56.048 0.026 0.000 1.124 209 H CB 2.603 32.399 29.762 0.057 0.000 1.850 209 H HN -0.286 nan 8.280 nan 0.000 0.549 210 P HA -0.134 nan 4.420 nan 0.000 0.218 210 P C 0.545 177.899 177.300 0.090 0.000 1.148 210 P CA 1.495 64.649 63.100 0.090 0.000 0.822 210 P CB 0.162 31.856 31.700 -0.011 0.000 0.784 211 H N -1.408 117.794 119.070 0.219 0.000 2.495 211 H HA 0.112 4.659 4.556 -0.015 0.000 0.287 211 H C 1.533 176.806 175.328 -0.091 0.000 1.033 211 H CA 0.853 56.892 56.048 -0.016 0.000 1.307 211 H CB -0.683 28.960 29.762 -0.199 0.000 1.401 211 H HN 0.095 nan 8.280 nan 0.000 0.555 212 G N -0.609 108.245 108.800 0.090 0.000 2.667 212 G HA2 0.407 4.359 3.960 -0.014 0.000 0.250 212 G HA3 0.407 4.359 3.960 -0.014 0.000 0.250 212 G C 0.240 175.110 174.900 -0.049 0.000 1.212 212 G CA 0.164 45.270 45.100 0.009 0.000 0.874 212 G HN 0.641 nan 8.290 nan 0.000 0.561 213 G N -1.947 106.817 108.800 -0.060 0.000 2.712 213 G HA2 0.572 4.524 3.960 -0.014 0.000 0.683 213 G HA3 0.572 4.524 3.960 -0.014 0.000 0.683 213 G C 0.397 175.226 174.900 -0.118 0.000 1.320 213 G CA 0.351 45.410 45.100 -0.067 0.000 0.847 213 G HN 2.919 nan 8.290 nan 0.000 0.553 214 G N -0.922 107.836 108.800 -0.070 0.000 2.785 214 G HA2 0.216 4.167 3.960 -0.014 0.000 0.686 214 G HA3 0.216 4.167 3.960 -0.014 0.000 0.686 214 G C 0.459 175.356 174.900 -0.005 0.000 1.155 214 G CA 0.686 45.761 45.100 -0.043 0.000 0.760 214 G HN 2.149 nan 8.290 nan 0.000 0.624 215 N N 0.469 119.205 118.700 0.060 0.000 2.039 215 N HA -0.134 4.598 4.740 -0.014 0.000 0.193 215 N C 1.358 176.935 175.510 0.112 0.000 1.044 215 N CA 2.214 55.316 53.050 0.085 0.000 0.847 215 N CB -0.209 38.350 38.487 0.120 0.000 1.030 215 N HN 0.967 nan 8.380 nan 0.000 0.422 216 H N -0.222 118.918 119.070 0.116 0.000 2.505 216 H HA 0.274 4.827 4.556 -0.004 0.000 0.351 216 H C -0.625 174.844 175.328 0.235 0.000 1.151 216 H CA -0.439 55.681 56.048 0.120 0.000 1.339 216 H CB 0.238 30.036 29.762 0.060 0.000 1.483 216 H HN 0.258 nan 8.280 nan 0.000 0.558 217 Q N 1.919 121.808 119.800 0.148 0.000 2.286 217 Q HA 0.296 4.628 4.340 -0.014 0.000 0.257 217 Q C -0.741 175.357 176.000 0.164 0.000 0.941 217 Q CA -0.037 55.801 55.803 0.058 0.000 0.912 217 Q CB 0.727 29.488 28.738 0.038 0.000 1.192 217 Q HN 0.914 nan 8.270 nan 0.000 0.410 218 H N -0.893 118.118 119.070 -0.099 0.000 3.020 218 H HA 0.331 4.882 4.556 -0.010 0.000 0.303 218 H C -1.613 173.723 175.328 0.015 0.000 1.332 218 H CA -0.933 55.105 56.048 -0.017 0.000 1.282 218 H CB 0.329 30.087 29.762 -0.006 0.000 1.928 218 H HN 0.598 nan 8.280 nan 0.000 0.519 219 I N 2.659 123.269 120.570 0.067 0.000 2.396 219 I HA 0.301 4.463 4.170 -0.014 0.000 0.289 219 I C 1.210 177.306 176.117 -0.035 0.000 1.056 219 I CA 0.243 61.545 61.300 0.004 0.000 1.365 219 I CB 0.728 38.776 38.000 0.080 0.000 1.407 219 I HN 0.963 nan 8.210 nan 0.000 0.509 220 G N 5.812 114.522 108.800 -0.150 0.000 2.432 220 G HA2 -0.192 3.759 3.960 -0.014 0.000 0.219 220 G HA3 -0.192 3.759 3.960 -0.014 0.000 0.219 220 G C 0.517 175.470 174.900 0.089 0.000 1.135 220 G CA 0.604 45.691 45.100 -0.022 0.000 0.767 220 G HN 0.703 nan 8.290 nan 0.000 0.550 221 H N -1.257 117.778 119.070 -0.059 0.000 2.869 221 H HA 0.676 5.223 4.556 -0.014 0.000 0.342 221 H C -0.102 175.203 175.328 -0.037 0.000 1.250 221 H CA -0.289 55.736 56.048 -0.039 0.000 1.217 221 H CB 1.421 31.146 29.762 -0.062 0.000 1.917 221 H HN 0.139 nan 8.280 nan 0.000 0.586 222 A N 0.694 123.328 122.820 -0.310 0.000 2.450 222 A HA 0.204 4.516 4.320 -0.014 0.000 0.255 222 A C 1.199 178.818 177.584 0.059 0.000 1.096 222 A CA 0.584 52.555 52.037 -0.109 0.000 0.778 222 A CB 0.122 19.028 19.000 -0.158 0.000 1.031 222 A HN 0.721 nan 8.150 nan 0.000 0.494 223 S N 1.286 117.011 115.700 0.042 0.000 2.387 223 S HA -0.059 4.403 4.470 -0.014 0.000 0.226 223 S C 1.307 175.955 174.600 0.080 0.000 1.026 223 S CA 1.524 59.765 58.200 0.068 0.000 0.972 223 S CB -0.252 63.029 63.200 0.135 0.000 0.814 223 S HN 0.906 nan 8.310 nan 0.000 0.477 224 T N 2.655 117.249 114.554 0.067 0.000 2.769 224 T HA 0.446 4.788 4.350 -0.014 0.000 0.293 224 T C -0.638 174.100 174.700 0.064 0.000 0.931 224 T CA -0.268 61.869 62.100 0.061 0.000 1.139 224 T CB 0.094 68.990 68.868 0.046 0.000 0.881 224 T HN 0.057 nan 8.240 nan 0.000 0.532 225 V N 5.789 125.736 119.914 0.055 0.000 2.919 225 V HA 0.549 4.661 4.120 -0.014 0.000 0.316 225 V C 0.623 176.732 176.094 0.025 0.000 1.077 225 V CA -1.342 60.981 62.300 0.039 0.000 0.977 225 V CB 1.890 33.728 31.823 0.025 0.000 1.039 225 V HN 0.781 nan 8.190 nan 0.000 0.441 226 R N 1.003 121.509 120.500 0.011 0.000 2.643 226 R HA 0.190 4.521 4.340 -0.014 0.000 0.270 226 R C 1.382 177.686 176.300 0.006 0.000 1.061 226 R CA -0.241 55.864 56.100 0.008 0.000 1.107 226 R CB 0.395 30.695 30.300 -0.000 0.000 0.999 226 R HN 0.567 nan 8.270 nan 0.000 0.460 227 R N 1.458 121.962 120.500 0.007 0.000 2.115 227 R HA -0.125 4.206 4.340 -0.014 0.000 0.230 227 R C 0.827 177.126 176.300 -0.001 0.000 1.111 227 R CA 1.356 57.458 56.100 0.004 0.000 0.976 227 R CB 0.030 30.334 30.300 0.006 0.000 0.870 227 R HN 0.672 nan 8.270 nan 0.000 0.445 228 D N 0.705 121.103 120.400 -0.003 0.000 2.183 228 D HA -0.018 4.614 4.640 -0.014 0.000 0.203 228 D C 0.578 176.870 176.300 -0.013 0.000 0.969 228 D CA 0.407 54.403 54.000 -0.008 0.000 0.842 228 D CB -0.154 40.642 40.800 -0.007 0.000 0.957 228 D HN 0.100 nan 8.370 nan 0.000 0.484 229 A N 2.696 125.507 122.820 -0.015 0.000 2.587 229 A HA 0.143 4.455 4.320 -0.014 0.000 0.233 229 A C -1.957 175.611 177.584 -0.027 0.000 1.049 229 A CA -0.531 51.492 52.037 -0.024 0.000 0.754 229 A CB -0.180 18.804 19.000 -0.026 0.000 0.977 229 A HN 0.023 nan 8.150 nan 0.000 0.509 230 P HA 0.294 nan 4.420 nan 0.000 0.276 230 P C -2.768 174.507 177.300 -0.041 0.000 1.261 230 P CA -1.670 61.409 63.100 -0.035 0.000 0.800 230 P CB -0.325 31.354 31.700 -0.036 0.000 1.066 231 P HA 0.010 nan 4.420 nan 0.000 0.265 231 P C 0.928 178.190 177.300 -0.064 0.000 1.193 231 P CA 1.128 64.196 63.100 -0.052 0.000 0.765 231 P CB -0.018 31.651 31.700 -0.052 0.000 0.823 232 G N 2.915 111.666 108.800 -0.081 0.000 2.345 232 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.218 232 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.218 232 G C 1.079 175.908 174.900 -0.119 0.000 1.058 232 G CA 0.528 45.565 45.100 -0.104 0.000 0.632 232 G HN 0.583 nan 8.290 nan 0.000 0.508 233 Q N 1.099 120.845 119.800 -0.089 0.000 2.163 233 Q HA 0.213 4.544 4.340 -0.014 0.000 0.198 233 Q C 1.367 177.328 176.000 -0.064 0.000 0.954 233 Q CA 1.755 57.508 55.803 -0.082 0.000 0.851 233 Q CB -0.086 28.611 28.738 -0.068 0.000 0.928 233 Q HN 0.484 nan 8.270 nan 0.000 0.459 234 K N 1.291 121.661 120.400 -0.049 0.000 2.171 234 K HA 0.273 4.585 4.320 -0.014 0.000 0.274 234 K C -1.176 175.424 176.600 -0.000 0.000 1.110 234 K CA -0.192 56.084 56.287 -0.018 0.000 0.952 234 K CB -0.040 32.451 32.500 -0.015 0.000 1.309 234 K HN 0.172 nan 8.250 nan 0.000 0.414 235 V N 0.009 119.946 119.914 0.039 0.000 3.181 235 V HA 0.903 5.015 4.120 -0.014 0.000 0.308 235 V C 0.287 176.487 176.094 0.177 0.000 1.214 235 V CA -0.051 62.325 62.300 0.127 0.000 1.053 235 V CB 1.081 33.031 31.823 0.212 0.000 1.069 235 V HN 0.849 nan 8.190 nan 0.000 0.441 236 G N 0.682 109.633 108.800 0.252 0.000 2.512 236 G HA2 -0.141 3.811 3.960 -0.014 0.000 0.240 236 G HA3 -0.141 3.811 3.960 -0.014 0.000 0.240 236 G C -0.592 174.386 174.900 0.130 0.000 1.246 236 G CA -0.162 45.076 45.100 0.231 0.000 0.919 236 G HN 1.428 nan 8.290 nan 0.000 0.577 237 L N 1.131 122.415 121.223 0.102 0.000 2.295 237 L HA 0.427 4.759 4.340 -0.014 0.000 0.288 237 L C 0.562 177.467 176.870 0.058 0.000 1.079 237 L CA -0.372 54.510 54.840 0.071 0.000 0.830 237 L CB 0.588 42.684 42.059 0.061 0.000 1.200 237 L HN 0.333 nan 8.230 nan 0.000 0.438 238 I N 4.306 124.906 120.570 0.050 0.000 2.379 238 I HA 0.159 4.321 4.170 -0.014 0.000 0.290 238 I C 1.177 177.312 176.117 0.031 0.000 1.063 238 I CA -0.141 61.182 61.300 0.039 0.000 1.351 238 I CB 0.893 38.913 38.000 0.033 0.000 1.410 238 I HN 0.867 nan 8.210 nan 0.000 0.505 239 A N 4.762 127.599 122.820 0.028 0.000 2.687 239 A HA -0.113 4.199 4.320 -0.014 0.000 0.299 239 A C 0.691 178.289 177.584 0.023 0.000 1.497 239 A CA 0.582 52.633 52.037 0.023 0.000 0.751 239 A CB -1.731 17.279 19.000 0.018 0.000 1.048 239 A HN 1.016 nan 8.150 nan 0.000 0.464 240 A N -0.610 122.225 122.820 0.026 0.000 2.425 240 A HA 0.610 4.921 4.320 -0.014 0.000 0.249 240 A C 1.165 178.761 177.584 0.019 0.000 1.084 240 A CA 0.411 52.462 52.037 0.024 0.000 0.781 240 A CB 0.270 19.288 19.000 0.029 0.000 1.019 240 A HN 0.664 nan 8.150 nan 0.000 0.490 241 R N 0.230 120.740 120.500 0.016 0.000 2.062 241 R HA 0.041 4.373 4.340 -0.014 0.000 0.229 241 R C 0.931 177.239 176.300 0.012 0.000 1.128 241 R CA 1.958 58.066 56.100 0.013 0.000 0.960 241 R CB -0.172 30.134 30.300 0.010 0.000 0.855 241 R HN 0.904 nan 8.270 nan 0.000 0.432 242 R N -2.101 118.408 120.500 0.014 0.000 2.747 242 R HA 0.529 4.861 4.340 -0.014 0.000 0.272 242 R C -1.399 174.910 176.300 0.016 0.000 1.032 242 R CA -0.727 55.381 56.100 0.013 0.000 0.896 242 R CB 1.319 31.625 30.300 0.010 0.000 1.253 242 R HN 0.033 nan 8.270 nan 0.000 0.461 243 T N -3.065 111.499 114.554 0.016 0.000 2.900 243 T HA 0.621 4.963 4.350 -0.014 0.000 0.303 243 T C 0.426 175.135 174.700 0.016 0.000 1.142 243 T CA -0.348 61.763 62.100 0.019 0.000 1.007 243 T CB 1.622 70.503 68.868 0.022 0.000 1.156 243 T HN 1.574 nan 8.240 nan 0.000 0.490 244 G N 1.131 109.942 108.800 0.017 0.000 2.401 244 G HA2 -0.003 3.949 3.960 -0.014 0.000 0.283 244 G HA3 -0.003 3.949 3.960 -0.014 0.000 0.283 244 G C 0.340 175.248 174.900 0.013 0.000 1.117 244 G CA 0.588 45.698 45.100 0.015 0.000 1.051 244 G HN 1.532 nan 8.290 nan 0.000 0.510 245 R N -2.798 117.709 120.500 0.012 0.000 3.408 245 R HA -0.129 4.203 4.340 -0.014 0.000 0.494 245 R C -0.031 176.274 176.300 0.009 0.000 0.800 245 R CA 1.891 57.998 56.100 0.011 0.000 1.331 245 R CB -1.721 28.586 30.300 0.012 0.000 2.035 245 R HN 1.100 nan 8.270 nan 0.000 0.464 246 L N -0.021 121.207 121.223 0.008 0.000 2.472 246 L HA 0.521 4.853 4.340 -0.014 0.000 0.260 246 L C 0.213 177.087 176.870 0.006 0.000 0.963 246 L CA -0.920 53.924 54.840 0.007 0.000 0.829 246 L CB 2.048 44.111 42.059 0.007 0.000 1.348 246 L HN 0.210 nan 8.230 nan 0.000 0.408 247 R N -0.345 120.158 120.500 0.005 0.000 3.878 247 R HA -0.163 4.169 4.340 -0.014 0.000 0.330 247 R C 0.170 176.473 176.300 0.004 0.000 1.186 247 R CA 0.744 56.847 56.100 0.004 0.000 0.885 247 R CB -2.352 27.951 30.300 0.004 0.000 1.377 247 R HN 0.901 nan 8.270 nan 0.000 0.523 248 G N -0.796 108.006 108.800 0.004 0.000 2.890 248 G HA2 0.726 4.678 3.960 -0.014 0.000 0.189 248 G HA3 0.726 4.678 3.960 -0.014 0.000 0.189 248 G C -0.305 174.595 174.900 0.001 0.000 1.342 248 G CA 0.553 45.655 45.100 0.003 0.000 1.026 248 G HN 0.505 nan 8.290 nan 0.000 0.579 249 Q N -2.937 116.863 119.800 -0.000 0.000 0.000 249 Q HA 0.784 5.116 4.340 -0.014 0.000 0.000 249 Q C -0.304 175.693 176.000 -0.004 0.000 0.000 249 Q CA -0.098 55.704 55.803 -0.002 0.000 0.000 249 Q CB 0.544 nan 28.738 nan 0.000 0.000 249 Q HN 2.132 nan 8.270 nan 0.000 0.000 250 A N 0.194 123.010 122.820 -0.007 0.000 2.346 250 A HA 0.764 5.075 4.320 -0.014 0.000 0.252 250 A C 0.946 178.523 177.584 -0.013 0.000 1.089 250 A CA 0.297 52.328 52.037 -0.011 0.000 0.797 250 A CB -0.280 nan 19.000 nan 0.000 1.047 250 A HN 2.315 nan 8.150 nan 0.000 0.494 251 A N 0.072 122.882 122.820 -0.017 0.000 2.537 251 A HA 0.457 4.769 4.320 -0.014 0.000 0.260 251 A C 0.510 178.081 177.584 -0.020 0.000 1.082 251 A CA 0.707 52.733 52.037 -0.018 0.000 0.765 251 A CB -0.918 nan 19.000 nan 0.000 1.019 251 A HN 2.202 nan 8.150 nan 0.000 0.507 252 A N 3.296 126.107 122.820 -0.016 0.000 2.702 252 A HA 0.857 5.169 4.320 -0.014 0.000 0.305 252 A C 0.318 177.894 177.584 -0.014 0.000 1.213 252 A CA 0.581 52.608 52.037 -0.017 0.000 0.745 252 A CB -0.148 nan 19.000 nan 0.000 1.161 252 A HN 2.923 nan 8.150 nan 0.000 0.445 253 T N -0.577 113.966 114.554 -0.017 0.000 0.679 253 T HA 0.540 4.882 4.350 -0.014 0.000 0.761 253 T C -0.203 174.484 174.700 -0.022 0.000 0.989 253 T CA 0.228 62.314 62.100 -0.023 0.000 4.013 253 T CB -1.576 nan 68.868 nan 0.000 2.270 253 T HN 2.578 nan 8.240 nan 0.000 0.397 254 A N 1.486 124.294 122.820 -0.020 0.000 2.498 254 A HA 1.276 5.587 4.320 -0.014 0.000 0.298 254 A C 0.192 177.764 177.584 -0.019 0.000 1.075 254 A CA 0.096 52.122 52.037 -0.018 0.000 0.714 254 A CB 1.171 nan 19.000 nan 0.000 1.299 254 A HN 2.757 nan 8.150 nan 0.000 0.407 255 A N 0.000 122.809 122.820 -0.018 0.000 2.254 255 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 255 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 255 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 255 A HN 0.000 nan 8.150 nan 0.000 0.486