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 3nnx_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVXXXXLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.374 176.300 0.123 0.000 0.893 5 R CA 0.000 56.167 56.100 0.111 0.000 0.921 5 R CB 0.000 30.347 30.300 0.078 0.000 0.687 6 P HA 0.391 nan 4.420 nan 0.000 0.276 6 P C -0.807 176.620 177.300 0.213 0.000 1.244 6 P CA -0.318 62.849 63.100 0.112 0.000 0.801 6 P CB 1.105 32.802 31.700 -0.006 0.000 1.006 7 T N 2.053 116.678 114.554 0.119 0.000 2.723 7 T HA 0.300 4.645 4.350 -0.009 0.000 0.297 7 T C -0.040 174.779 174.700 0.198 0.000 0.925 7 T CA 0.075 62.278 62.100 0.172 0.000 1.030 7 T CB -0.466 68.457 68.868 0.092 0.000 0.905 7 T HN 0.104 nan 8.240 nan 0.000 0.502 8 F N 3.071 123.062 119.950 0.068 0.000 2.370 8 F HA 0.511 5.033 4.527 -0.008 0.000 0.324 8 F C 0.263 176.183 175.800 0.200 0.000 1.116 8 F CA -1.095 56.956 58.000 0.084 0.000 1.123 8 F CB 0.762 39.784 39.000 0.037 0.000 1.238 8 F HN 0.563 nan 8.300 nan 0.000 0.536 9 Y N 0.017 120.416 120.300 0.165 0.000 2.457 9 Y HA 0.664 5.209 4.550 -0.009 0.000 0.343 9 Y C -0.844 175.157 175.900 0.169 0.000 0.994 9 Y CA -1.690 56.494 58.100 0.140 0.000 1.031 9 Y CB 1.020 39.526 38.460 0.076 0.000 1.246 9 Y HN 0.432 nan 8.280 nan 0.000 0.449 10 R N 3.483 124.095 120.500 0.186 0.000 2.441 10 R HA 0.414 4.749 4.340 -0.009 0.000 0.284 10 R C -0.943 175.459 176.300 0.170 0.000 1.070 10 R CA -0.625 55.557 56.100 0.136 0.000 1.047 10 R CB 1.411 31.798 30.300 0.146 0.000 1.016 10 R HN 0.992 nan 8.270 nan 0.000 0.477 11 Q N 0.803 120.691 119.800 0.147 0.000 2.545 11 Q HA 0.122 4.457 4.340 -0.009 0.000 0.273 11 Q C -1.722 174.392 176.000 0.191 0.000 0.975 11 Q CA -0.435 55.471 55.803 0.171 0.000 0.876 11 Q CB 2.456 31.290 28.738 0.161 0.000 1.472 11 Q HN 0.685 nan 8.270 nan 0.000 0.389 12 E N 3.542 123.842 120.200 0.167 0.000 2.176 12 E HA 0.436 4.781 4.350 -0.009 0.000 0.267 12 E C -1.654 175.040 176.600 0.157 0.000 0.893 12 E CA -0.599 55.912 56.400 0.185 0.000 0.761 12 E CB 1.115 30.896 29.700 0.136 0.000 1.133 12 E HN 0.491 nan 8.360 nan 0.000 0.409 13 L N 5.147 126.500 121.223 0.216 0.000 2.349 13 L HA 0.365 4.700 4.340 -0.009 0.000 0.278 13 L C 0.874 177.844 176.870 0.167 0.000 0.996 13 L CA -0.385 54.535 54.840 0.133 0.000 0.825 13 L CB 1.331 43.389 42.059 -0.002 0.000 1.243 13 L HN 0.620 nan 8.230 nan 0.000 0.412 14 N N 1.458 120.220 118.700 0.102 0.000 2.624 14 N HA -0.306 4.429 4.740 -0.009 0.000 0.222 14 N C 1.141 176.700 175.510 0.082 0.000 0.908 14 N CA 2.314 55.415 53.050 0.084 0.000 1.919 14 N CB -0.380 38.158 38.487 0.086 0.000 0.893 14 N HN 0.775 nan 8.380 nan 0.000 0.549 15 K N -1.378 119.087 120.400 0.107 0.000 2.633 15 K HA 0.044 4.359 4.320 -0.009 0.000 0.166 15 K C -0.863 175.786 176.600 0.083 0.000 1.858 15 K CA 1.111 57.445 56.287 0.078 0.000 1.287 15 K CB 0.420 32.957 32.500 0.062 0.000 1.944 15 K HN 0.300 nan 8.250 nan 0.000 0.583 16 T N -0.327 114.309 114.554 0.137 0.000 2.900 16 T HA 0.524 4.869 4.350 -0.009 0.000 0.295 16 T C 0.104 174.930 174.700 0.209 0.000 1.044 16 T CA -0.719 61.445 62.100 0.108 0.000 0.995 16 T CB 2.011 70.879 68.868 -0.001 0.000 1.072 16 T HN 0.075 nan 8.240 nan 0.000 0.473 17 I N 2.027 122.676 120.570 0.132 0.000 2.752 17 I HA 0.064 4.229 4.170 -0.009 0.000 0.286 17 I C -0.541 175.697 176.117 0.201 0.000 1.180 17 I CA 0.205 61.611 61.300 0.176 0.000 1.404 17 I CB 0.020 38.087 38.000 0.111 0.000 1.389 17 I HN 0.547 nan 8.210 nan 0.000 0.549 18 W N 6.161 127.532 121.300 0.119 0.000 2.329 18 W HA 0.407 5.061 4.660 -0.009 0.000 0.312 18 W C 0.249 176.789 176.519 0.035 0.000 1.054 18 W CA -0.589 56.862 57.345 0.177 0.000 1.245 18 W CB 0.817 30.348 29.460 0.118 0.000 1.255 18 W HN 0.390 nan 8.180 nan 0.000 0.436 19 E N 3.654 124.012 120.200 0.264 0.000 2.102 19 E HA 0.488 4.833 4.350 -0.009 0.000 0.263 19 E C -0.966 175.667 176.600 0.056 0.000 0.894 19 E CA -0.533 55.959 56.400 0.153 0.000 0.746 19 E CB 0.806 30.660 29.700 0.258 0.000 1.129 19 E HN 0.347 nan 8.360 nan 0.000 0.416 20 V N 1.372 121.162 119.914 -0.206 0.000 3.130 20 V HA 0.737 4.852 4.120 -0.009 0.000 0.310 20 V C -2.824 172.712 176.094 -0.929 0.000 1.158 20 V CA -2.863 59.088 62.300 -0.582 0.000 1.029 20 V CB 1.725 33.365 31.823 -0.305 0.000 1.057 20 V HN 0.503 nan 8.190 nan 0.000 0.436 21 P HA 0.188 nan 4.420 nan 0.000 0.269 21 P C 0.579 177.739 177.300 -0.234 0.000 1.215 21 P CA 0.192 62.763 63.100 -0.882 0.000 0.780 21 P CB 0.512 31.680 31.700 -0.888 0.000 0.898 22 E N 2.481 122.622 120.200 -0.097 0.000 2.267 22 E HA -0.248 4.097 4.350 -0.009 0.000 0.197 22 E C 1.772 178.318 176.600 -0.090 0.000 0.998 22 E CA 0.754 57.157 56.400 0.004 0.000 0.830 22 E CB 0.049 29.707 29.700 -0.069 0.000 0.751 22 E HN 0.356 nan 8.360 nan 0.000 0.491 23 R N -0.468 119.873 120.500 -0.265 0.000 2.152 23 R HA -0.133 4.202 4.340 -0.009 0.000 0.232 23 R C 0.136 176.236 176.300 -0.333 0.000 1.117 23 R CA 0.882 56.756 56.100 -0.377 0.000 0.981 23 R CB -0.492 29.442 30.300 -0.609 0.000 0.870 23 R HN 0.106 nan 8.270 nan 0.000 0.451 24 Y N 1.123 121.427 120.300 0.006 0.000 2.341 24 Y HA 0.344 4.889 4.550 -0.009 0.000 0.340 24 Y C 0.071 176.059 175.900 0.146 0.000 0.997 24 Y CA -0.908 57.225 58.100 0.056 0.000 1.149 24 Y CB 1.526 39.987 38.460 0.003 0.000 1.171 24 Y HN 0.066 nan 8.280 nan 0.000 0.494 25 Q N 1.768 121.743 119.800 0.292 0.000 2.416 25 Q HA 0.303 4.638 4.340 -0.009 0.000 0.281 25 Q C -0.481 175.643 176.000 0.207 0.000 1.067 25 Q CA -0.741 55.200 55.803 0.230 0.000 0.809 25 Q CB 1.606 30.408 28.738 0.106 0.000 1.418 25 Q HN 0.713 nan 8.270 nan 0.000 0.411 26 N N 1.763 120.558 118.700 0.157 0.000 2.816 26 N HA -0.144 4.591 4.740 -0.009 0.000 0.247 26 N C -1.014 174.527 175.510 0.053 0.000 1.100 26 N CA -0.171 52.950 53.050 0.119 0.000 0.687 26 N CB -0.388 38.211 38.487 0.187 0.000 1.003 26 N HN 0.533 nan 8.380 nan 0.000 0.554 27 L N 1.108 122.334 121.223 0.004 0.000 2.601 27 L HA 0.033 4.368 4.340 -0.009 0.000 0.277 27 L C 0.781 177.565 176.870 -0.143 0.000 1.219 27 L CA 0.991 55.742 54.840 -0.147 0.000 0.915 27 L CB 0.882 42.753 42.059 -0.313 0.000 1.160 27 L HN 0.179 nan 8.230 nan 0.000 0.494 28 S N 4.930 120.536 115.700 -0.157 0.000 2.707 28 S HA 0.461 4.925 4.470 -0.009 0.000 0.303 28 S C -2.405 172.119 174.600 -0.127 0.000 1.132 28 S CA -1.353 56.782 58.200 -0.109 0.000 1.046 28 S CB 1.629 64.793 63.200 -0.060 0.000 1.004 28 S HN 0.301 nan 8.310 nan 0.000 0.483 29 P HA 0.010 nan 4.420 nan 0.000 0.262 29 P C 0.672 177.958 177.300 -0.024 0.000 1.182 29 P CA 0.113 63.180 63.100 -0.056 0.000 0.761 29 P CB 0.543 32.236 31.700 -0.012 0.000 0.795 30 V N 1.005 120.921 119.914 0.004 0.000 3.497 30 V HA 0.614 4.729 4.120 -0.009 0.000 0.272 30 V C 0.455 176.547 176.094 -0.004 0.000 1.474 30 V CA 0.716 63.019 62.300 0.005 0.000 1.025 30 V CB 0.256 32.094 31.823 0.025 0.000 0.820 30 V HN 0.610 nan 8.190 nan 0.000 0.437 31 G N -0.524 108.299 108.800 0.038 0.000 2.717 31 G HA2 0.528 4.483 3.960 -0.009 0.000 0.300 31 G HA3 0.528 4.483 3.960 -0.009 0.000 0.300 31 G C -1.505 173.443 174.900 0.081 0.000 1.424 31 G CA 0.278 45.390 45.100 0.019 0.000 1.033 31 G HN 0.366 nan 8.290 nan 0.000 0.577 32 S N -0.326 115.405 115.700 0.052 0.000 2.546 32 S HA 0.949 5.414 4.470 -0.009 0.000 0.274 32 S C 0.189 174.813 174.600 0.041 0.000 1.121 32 S CA 0.235 58.475 58.200 0.067 0.000 0.887 32 S CB 1.835 65.080 63.200 0.074 0.000 1.094 32 S HN 1.822 nan 8.310 nan 0.000 0.474 33 G N 0.662 109.485 108.800 0.038 0.000 2.682 33 G HA2 0.614 4.569 3.960 -0.009 0.000 0.303 33 G HA3 0.614 4.569 3.960 -0.009 0.000 0.303 33 G C 0.551 175.435 174.900 -0.027 0.000 1.341 33 G CA 0.042 45.150 45.100 0.013 0.000 0.784 33 G HN 0.953 nan 8.290 nan 0.000 0.497 34 A N -1.278 121.481 122.820 -0.102 0.000 2.019 34 A HA 0.056 4.370 4.320 -0.009 0.000 0.219 34 A C 1.660 179.117 177.584 -0.212 0.000 1.164 34 A CA 1.625 53.538 52.037 -0.208 0.000 0.644 34 A CB -0.554 18.233 19.000 -0.356 0.000 0.805 34 A HN 0.611 nan 8.150 nan 0.000 0.449 35 Y N -1.453 118.838 120.300 -0.015 0.000 2.478 35 Y HA 0.390 4.935 4.550 -0.009 0.000 0.261 35 Y C 1.446 177.295 175.900 -0.084 0.000 1.127 35 Y CA 0.208 58.284 58.100 -0.040 0.000 1.288 35 Y CB 0.557 38.966 38.460 -0.084 0.000 1.084 35 Y HN 0.515 nan 8.280 nan 0.000 0.530 36 G N -0.451 108.381 108.800 0.053 0.000 2.345 36 G HA2 0.346 4.300 3.960 -0.009 0.000 0.285 36 G HA3 0.346 4.300 3.960 -0.009 0.000 0.285 36 G C -1.546 173.365 174.900 0.018 0.000 1.297 36 G CA -0.422 44.657 45.100 -0.036 0.000 0.875 36 G HN 0.156 nan 8.290 nan 0.000 0.506 37 S N -1.823 113.896 115.700 0.033 0.000 2.537 37 S HA 0.748 5.213 4.470 -0.009 0.000 0.271 37 S C -1.252 173.559 174.600 0.351 0.000 1.148 37 S CA -0.650 57.663 58.200 0.188 0.000 0.868 37 S CB 1.819 65.167 63.200 0.247 0.000 1.115 37 S HN 1.470 nan 8.310 nan 0.000 0.461 38 V N 1.079 121.197 119.914 0.340 0.000 2.513 38 V HA 0.593 4.708 4.120 -0.009 0.000 0.299 38 V C -0.213 175.987 176.094 0.176 0.000 1.035 38 V CA -0.509 61.987 62.300 0.327 0.000 0.889 38 V CB 1.262 33.261 31.823 0.293 0.000 0.988 38 V HN 1.172 nan 8.190 nan 0.000 0.440 39 C N 3.212 122.516 119.300 0.007 0.000 2.493 39 C HA 0.845 5.300 4.460 -0.009 0.000 0.326 39 C C 0.728 175.646 174.990 -0.121 0.000 1.200 39 C CA -0.820 58.073 59.018 -0.209 0.000 1.739 39 C CB 1.359 28.713 27.740 -0.642 0.000 2.300 39 C HN 1.007 nan 8.230 nan 0.000 0.500 40 A N 1.822 124.576 122.820 -0.111 0.000 2.354 40 A HA 0.774 5.088 4.320 -0.009 0.000 0.269 40 A C 0.022 177.528 177.584 -0.129 0.000 1.109 40 A CA 0.086 52.056 52.037 -0.111 0.000 0.800 40 A CB 0.306 19.241 19.000 -0.108 0.000 1.045 40 A HN 1.397 nan 8.150 nan 0.000 0.489 41 A N 1.243 123.996 122.820 -0.112 0.000 2.485 41 A HA 0.803 5.117 4.320 -0.009 0.000 0.292 41 A C -1.031 176.508 177.584 -0.074 0.000 1.147 41 A CA -0.541 51.475 52.037 -0.035 0.000 0.750 41 A CB 0.810 19.834 19.000 0.040 0.000 1.331 41 A HN 0.712 nan 8.150 nan 0.000 0.419 42 F N 0.678 120.684 119.950 0.093 0.000 2.404 42 F HA 0.396 4.918 4.527 -0.009 0.000 0.339 42 F C 0.167 176.058 175.800 0.151 0.000 1.105 42 F CA 0.142 58.201 58.000 0.098 0.000 1.087 42 F CB 1.600 40.631 39.000 0.052 0.000 1.143 42 F HN 0.597 nan 8.300 nan 0.000 0.491 43 D N 1.619 122.244 120.400 0.375 0.000 2.329 43 D HA 0.128 4.763 4.640 -0.009 0.000 0.232 43 D C 0.835 177.199 176.300 0.108 0.000 1.088 43 D CA -0.332 53.801 54.000 0.221 0.000 0.835 43 D CB 1.258 42.209 40.800 0.252 0.000 1.078 43 D HN 0.586 nan 8.370 nan 0.000 0.495 44 T N 0.961 115.509 114.554 -0.011 0.000 3.113 44 T HA -0.012 4.333 4.350 -0.009 0.000 0.256 44 T C 1.376 176.039 174.700 -0.061 0.000 1.131 44 T CA 0.237 62.315 62.100 -0.038 0.000 1.074 44 T CB 0.081 68.909 68.868 -0.068 0.000 0.944 44 T HN 0.172 nan 8.240 nan 0.000 0.516 45 K N 1.590 121.939 120.400 -0.086 0.000 2.404 45 K HA 0.097 4.412 4.320 -0.009 0.000 0.194 45 K C 1.526 178.103 176.600 -0.038 0.000 1.023 45 K CA 0.969 57.209 56.287 -0.078 0.000 1.094 45 K CB 0.191 32.621 32.500 -0.117 0.000 0.841 45 K HN 0.661 nan 8.250 nan 0.000 0.523 46 T N -6.524 108.024 114.554 -0.010 0.000 3.074 46 T HA 0.164 4.508 4.350 -0.009 0.000 0.258 46 T C 1.211 175.928 174.700 0.028 0.000 0.891 46 T CA 0.768 62.870 62.100 0.004 0.000 0.867 46 T CB 0.502 69.373 68.868 0.006 0.000 1.261 46 T HN 0.090 nan 8.240 nan 0.000 0.537 47 G N 1.809 110.648 108.800 0.065 0.000 2.199 47 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.254 47 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.254 47 G C -0.083 174.963 174.900 0.243 0.000 0.982 47 G CA 0.376 45.534 45.100 0.096 0.000 0.632 47 G HN 0.719 nan 8.290 nan 0.000 0.529 48 L N 0.166 121.514 121.223 0.209 0.000 2.375 48 L HA 0.639 4.974 4.340 -0.009 0.000 0.268 48 L C 1.033 178.002 176.870 0.165 0.000 1.058 48 L CA -1.181 53.772 54.840 0.189 0.000 0.803 48 L CB 0.845 42.898 42.059 -0.010 0.000 1.212 48 L HN -0.041 nan 8.230 nan 0.000 0.451 49 R N 1.378 121.887 120.500 0.015 0.000 2.265 49 R HA 0.434 4.769 4.340 -0.009 0.000 0.314 49 R C -0.711 175.587 176.300 -0.003 0.000 1.053 49 R CA -0.355 55.600 56.100 -0.241 0.000 0.931 49 R CB 1.512 31.555 30.300 -0.429 0.000 1.024 49 R HN 0.520 nan 8.270 nan 0.000 0.457 50 V N -0.503 119.388 119.914 -0.038 0.000 2.919 50 V HA 0.850 4.965 4.120 -0.009 0.000 0.316 50 V C -0.205 175.862 176.094 -0.044 0.000 1.077 50 V CA -1.116 61.194 62.300 0.017 0.000 0.977 50 V CB 1.910 33.765 31.823 0.054 0.000 1.039 50 V HN 0.780 nan 8.190 nan 0.000 0.441 51 A N 2.793 125.594 122.820 -0.032 0.000 2.301 51 A HA 0.803 5.118 4.320 -0.009 0.000 0.312 51 A C -0.448 177.113 177.584 -0.038 0.000 1.182 51 A CA -0.577 51.439 52.037 -0.035 0.000 0.826 51 A CB 1.117 20.095 19.000 -0.037 0.000 1.134 51 A HN 1.456 nan 8.150 nan 0.000 0.501 52 V N 3.273 123.188 119.914 0.002 0.000 2.376 52 V HA 0.341 4.456 4.120 -0.009 0.000 0.287 52 V C 0.095 176.378 176.094 0.314 0.000 1.015 52 V CA -0.670 61.694 62.300 0.106 0.000 0.834 52 V CB 1.180 33.081 31.823 0.132 0.000 1.001 52 V HN 0.907 nan 8.190 nan 0.000 0.428 53 K N 4.564 125.069 120.400 0.176 0.000 2.211 53 K HA 0.416 4.730 4.320 -0.009 0.000 0.275 53 K C -0.427 176.149 176.600 -0.040 0.000 1.024 53 K CA -0.619 55.743 56.287 0.127 0.000 0.887 53 K CB 0.983 33.477 32.500 -0.010 0.000 1.084 53 K HN 0.590 nan 8.250 nan 0.000 0.463 54 K N 6.304 126.559 120.400 -0.242 0.000 2.265 54 K HA 0.256 4.571 4.320 -0.009 0.000 0.267 54 K C -0.667 175.611 176.600 -0.538 0.000 0.994 54 K CA -0.566 55.246 56.287 -0.791 0.000 0.860 54 K CB 0.772 32.330 32.500 -1.570 0.000 1.099 54 K HN 0.633 nan 8.250 nan 0.000 0.448 55 L N 2.768 123.677 121.223 -0.523 0.000 2.371 55 L HA 0.140 4.475 4.340 -0.009 0.000 0.272 55 L C 0.622 177.246 176.870 -0.411 0.000 1.124 55 L CA -0.298 54.321 54.840 -0.368 0.000 0.816 55 L CB 1.384 43.238 42.059 -0.341 0.000 1.129 55 L HN 0.660 nan 8.230 nan 0.000 0.448 56 S N 4.160 119.702 115.700 -0.264 0.000 2.457 56 S HA 0.365 4.830 4.470 -0.009 0.000 0.289 56 S C 0.221 174.692 174.600 -0.215 0.000 1.163 56 S CA -0.809 57.245 58.200 -0.243 0.000 1.078 56 S CB 0.866 63.968 63.200 -0.164 0.000 0.987 56 S HN 0.670 nan 8.310 nan 0.000 0.482 57 R N 2.114 122.463 120.500 -0.252 0.000 2.879 57 R HA -0.116 4.219 4.340 -0.009 0.000 0.241 57 R C -2.147 173.966 176.300 -0.312 0.000 0.845 57 R CA 0.410 56.360 56.100 -0.250 0.000 0.599 57 R CB -1.746 28.432 30.300 -0.203 0.000 1.213 57 R HN 0.590 nan 8.270 nan 0.000 0.510 58 P HA -0.164 nan 4.420 nan 0.000 0.219 58 P C 0.423 177.269 177.300 -0.757 0.000 1.146 58 P CA 1.463 64.075 63.100 -0.814 0.000 0.808 58 P CB 0.137 30.917 31.700 -1.534 0.000 0.779 59 F N -1.165 118.755 119.950 -0.051 0.000 2.850 59 F HA 0.245 4.767 4.527 -0.009 0.000 0.329 59 F C 1.926 177.709 175.800 -0.030 0.000 1.182 59 F CA -0.543 57.453 58.000 -0.006 0.000 1.270 59 F CB -0.317 38.672 39.000 -0.020 0.000 0.979 59 F HN -0.085 nan 8.300 nan 0.000 0.506 60 Q N 0.456 120.241 119.800 -0.026 0.000 2.269 60 Q HA 0.057 4.391 4.340 -0.009 0.000 0.201 60 Q C 0.638 176.597 176.000 -0.067 0.000 0.946 60 Q CA 1.004 56.742 55.803 -0.108 0.000 0.877 60 Q CB 0.271 28.828 28.738 -0.302 0.000 0.963 60 Q HN 0.372 nan 8.270 nan 0.000 0.472 61 S N -1.485 114.214 115.700 -0.001 0.000 2.794 61 S HA 0.390 4.854 4.470 -0.009 0.000 0.299 61 S C 0.722 175.423 174.600 0.169 0.000 1.179 61 S CA -0.882 57.368 58.200 0.085 0.000 0.838 61 S CB 0.592 63.852 63.200 0.100 0.000 1.206 61 S HN 0.060 nan 8.310 nan 0.000 0.523 62 I N 0.612 121.281 120.570 0.164 0.000 2.202 62 I HA 0.002 4.167 4.170 -0.009 0.000 0.242 62 I C 2.247 178.409 176.117 0.075 0.000 1.091 62 I CA 1.219 62.631 61.300 0.187 0.000 1.368 62 I CB -1.181 36.935 38.000 0.194 0.000 1.058 62 I HN 0.627 nan 8.210 nan 0.000 0.410 63 I N -0.269 120.354 120.570 0.089 0.000 2.394 63 I HA -0.288 3.877 4.170 -0.009 0.000 0.251 63 I C 2.598 178.692 176.117 -0.038 0.000 1.136 63 I CA 1.005 62.312 61.300 0.011 0.000 1.425 63 I CB -0.314 37.716 38.000 0.051 0.000 1.079 63 I HN 0.272 nan 8.210 nan 0.000 0.425 64 H N -0.247 118.812 119.070 -0.018 0.000 2.403 64 H HA 0.044 4.595 4.556 -0.009 0.000 0.298 64 H C 2.295 177.572 175.328 -0.085 0.000 1.059 64 H CA 1.283 57.314 56.048 -0.028 0.000 1.363 64 H CB 0.246 30.010 29.762 0.003 0.000 1.410 64 H HN 0.338 nan 8.280 nan 0.000 0.528 65 A N 1.077 123.966 122.820 0.115 0.000 1.968 65 A HA -0.119 4.195 4.320 -0.009 0.000 0.217 65 A C 2.309 179.866 177.584 -0.045 0.000 1.169 65 A CA 1.165 53.328 52.037 0.209 0.000 0.638 65 A CB -0.187 19.090 19.000 0.462 0.000 0.812 65 A HN 0.225 nan 8.150 nan 0.000 0.446 66 K N -0.498 119.635 120.400 -0.444 0.000 2.116 66 K HA -0.059 4.256 4.320 -0.009 0.000 0.203 66 K C 2.311 178.714 176.600 -0.328 0.000 1.052 66 K CA 0.889 56.682 56.287 -0.823 0.000 0.952 66 K CB -0.165 31.666 32.500 -1.115 0.000 0.729 66 K HN 0.401 nan 8.250 nan 0.000 0.446 67 R N 0.185 120.532 120.500 -0.256 0.000 2.091 67 R HA -0.123 4.212 4.340 -0.009 0.000 0.238 67 R C 1.727 177.904 176.300 -0.204 0.000 1.136 67 R CA 2.053 58.004 56.100 -0.248 0.000 0.959 67 R CB -0.252 29.821 30.300 -0.377 0.000 0.856 67 R HN 0.207 nan 8.270 nan 0.000 0.437 68 T N 0.014 114.478 114.554 -0.149 0.000 2.701 68 T HA -0.191 4.154 4.350 -0.009 0.000 0.263 68 T C 1.395 176.088 174.700 -0.011 0.000 1.040 68 T CA 1.512 63.551 62.100 -0.101 0.000 1.147 68 T CB -0.612 68.198 68.868 -0.097 0.000 0.865 68 T HN 0.363 nan 8.240 nan 0.000 0.426 69 Y N 2.328 122.599 120.300 -0.049 0.000 2.114 69 Y HA -0.205 4.340 4.550 -0.008 0.000 0.282 69 Y C 2.696 178.489 175.900 -0.179 0.000 1.165 69 Y CA 1.630 59.699 58.100 -0.052 0.000 1.148 69 Y CB -0.365 38.090 38.460 -0.008 0.000 0.972 69 Y HN -0.025 nan 8.280 nan 0.000 0.504 70 R N 0.273 120.600 120.500 -0.289 0.000 2.096 70 R HA -0.261 4.074 4.340 -0.009 0.000 0.240 70 R C 2.411 178.603 176.300 -0.180 0.000 1.139 70 R CA 2.147 58.119 56.100 -0.213 0.000 0.952 70 R CB -0.437 29.874 30.300 0.018 0.000 0.854 70 R HN 0.596 nan 8.270 nan 0.000 0.436 71 E N -0.088 120.005 120.200 -0.178 0.000 2.072 71 E HA -0.202 4.143 4.350 -0.009 0.000 0.191 71 E C 1.938 178.437 176.600 -0.169 0.000 0.985 71 E CA 0.960 57.259 56.400 -0.169 0.000 0.801 71 E CB -0.045 29.547 29.700 -0.180 0.000 0.750 71 E HN 0.200 nan 8.360 nan 0.000 0.452 72 L N 1.255 122.368 121.223 -0.183 0.000 2.083 72 L HA -0.138 4.197 4.340 -0.009 0.000 0.209 72 L C 2.156 178.927 176.870 -0.166 0.000 1.083 72 L CA 1.635 56.379 54.840 -0.160 0.000 0.752 72 L CB -0.458 41.536 42.059 -0.109 0.000 0.899 72 L HN 0.041 nan 8.230 nan 0.000 0.433 73 R N -0.623 119.716 120.500 -0.269 0.000 2.075 73 R HA -0.037 4.298 4.340 -0.009 0.000 0.232 73 R C 2.294 178.572 176.300 -0.036 0.000 1.126 73 R CA 1.348 57.345 56.100 -0.172 0.000 0.963 73 R CB -0.897 29.203 30.300 -0.333 0.000 0.858 73 R HN 0.396 nan 8.270 nan 0.000 0.435 74 L N 0.385 121.549 121.223 -0.098 0.000 2.005 74 L HA -0.120 4.215 4.340 -0.009 0.000 0.207 74 L C 2.460 179.269 176.870 -0.102 0.000 1.072 74 L CA 1.083 55.816 54.840 -0.177 0.000 0.744 74 L CB -0.466 41.503 42.059 -0.150 0.000 0.895 74 L HN 0.102 nan 8.230 nan 0.000 0.433 75 L N -0.425 120.745 121.223 -0.088 0.000 2.191 75 L HA -0.218 4.116 4.340 -0.009 0.000 0.212 75 L C 2.496 179.365 176.870 -0.002 0.000 1.103 75 L CA 1.276 56.079 54.840 -0.061 0.000 0.769 75 L CB -0.379 41.621 42.059 -0.099 0.000 0.908 75 L HN 0.262 nan 8.230 nan 0.000 0.438 76 K N -1.293 119.122 120.400 0.025 0.000 2.167 76 K HA -0.151 4.163 4.320 -0.009 0.000 0.203 76 K C 1.973 178.630 176.600 0.095 0.000 1.052 76 K CA 0.756 57.108 56.287 0.109 0.000 0.956 76 K CB -0.060 32.525 32.500 0.143 0.000 0.735 76 K HN 0.238 nan 8.250 nan 0.000 0.451 77 H N 0.096 119.156 119.070 -0.016 0.000 2.428 77 H HA 0.087 4.638 4.556 -0.008 0.000 0.296 77 H C 0.163 175.521 175.328 0.049 0.000 1.062 77 H CA 0.679 56.713 56.048 -0.022 0.000 1.350 77 H CB 0.305 29.939 29.762 -0.214 0.000 1.403 77 H HN -0.098 nan 8.280 nan 0.000 0.533 78 M N 1.698 121.338 119.600 0.066 0.000 2.292 78 M HA 0.104 4.579 4.480 -0.009 0.000 0.342 78 M C -0.544 175.779 176.300 0.039 0.000 1.538 78 M CA 0.687 56.067 55.300 0.133 0.000 1.163 78 M CB 0.301 32.954 32.600 0.088 0.000 1.823 78 M HN 0.132 nan 8.290 nan 0.000 0.462 79 K N 2.702 123.120 120.400 0.030 0.000 2.753 79 K HA 0.348 4.662 4.320 -0.009 0.000 0.185 79 K C -1.238 175.210 176.600 -0.254 0.000 1.071 79 K CA -0.260 55.985 56.287 -0.069 0.000 0.999 79 K CB 0.907 33.391 32.500 -0.027 0.000 1.244 79 K HN 0.605 nan 8.250 nan 0.000 0.594 80 H N -0.702 118.093 119.070 -0.458 0.000 3.029 80 H HA 0.144 4.695 4.556 -0.008 0.000 0.358 80 H C 0.204 175.340 175.328 -0.320 0.000 1.129 80 H CA -0.496 55.200 56.048 -0.586 0.000 1.230 80 H CB 1.467 30.506 29.762 -1.204 0.000 1.827 80 H HN 0.304 nan 8.280 nan 0.000 0.530 81 E N 2.035 121.908 120.200 -0.544 0.000 2.209 81 E HA -0.181 4.164 4.350 -0.009 0.000 0.196 81 E C 0.275 176.811 176.600 -0.107 0.000 0.993 81 E CA 1.376 57.612 56.400 -0.273 0.000 0.819 81 E CB 0.060 29.586 29.700 -0.290 0.000 0.745 81 E HN 0.562 nan 8.360 nan 0.000 0.477 82 N N -0.280 118.482 118.700 0.103 0.000 2.238 82 N HA 0.090 4.825 4.740 -0.009 0.000 0.222 82 N C -1.289 174.218 175.510 -0.004 0.000 1.133 82 N CA -0.243 52.846 53.050 0.065 0.000 0.854 82 N CB 1.247 39.772 38.487 0.064 0.000 1.041 82 N HN -0.157 nan 8.380 nan 0.000 0.510 83 V N 0.963 120.875 119.914 -0.002 0.000 2.841 83 V HA 0.296 4.411 4.120 -0.009 0.000 0.310 83 V C 0.109 176.171 176.094 -0.052 0.000 1.090 83 V CA -1.165 61.105 62.300 -0.050 0.000 0.930 83 V CB 2.592 34.380 31.823 -0.059 0.000 1.014 83 V HN 0.114 nan 8.190 nan 0.000 0.425 84 I N 2.727 123.260 120.570 -0.061 0.000 2.919 84 I HA 0.324 4.489 4.170 -0.009 0.000 0.303 84 I C 0.767 176.857 176.117 -0.045 0.000 1.221 84 I CA 1.051 62.310 61.300 -0.068 0.000 1.444 84 I CB 0.484 38.421 38.000 -0.106 0.000 1.331 84 I HN 0.836 nan 8.210 nan 0.000 0.572 85 G N 6.869 115.653 108.800 -0.026 0.000 2.533 85 G HA2 0.528 4.483 3.960 -0.009 0.000 0.304 85 G HA3 0.528 4.483 3.960 -0.009 0.000 0.304 85 G C -1.616 173.297 174.900 0.021 0.000 1.263 85 G CA -0.792 44.309 45.100 0.003 0.000 0.964 85 G HN 0.552 nan 8.290 nan 0.000 0.479 86 L N 1.586 122.839 121.223 0.049 0.000 2.265 86 L HA 0.433 4.768 4.340 -0.009 0.000 0.288 86 L C 0.903 177.882 176.870 0.181 0.000 1.058 86 L CA -0.342 54.518 54.840 0.034 0.000 0.809 86 L CB 0.814 42.841 42.059 -0.053 0.000 1.179 86 L HN 0.549 nan 8.230 nan 0.000 0.429 87 L N 2.398 123.704 121.223 0.138 0.000 2.145 87 L HA 0.237 4.572 4.340 -0.009 0.000 0.201 87 L C 0.124 177.211 176.870 0.362 0.000 1.075 87 L CA 0.524 55.507 54.840 0.239 0.000 0.773 87 L CB 0.013 42.172 42.059 0.167 0.000 0.936 87 L HN 0.617 nan 8.230 nan 0.000 0.451 88 D N -1.579 118.897 120.400 0.127 0.000 2.596 88 D HA 0.469 5.104 4.640 -0.009 0.000 0.234 88 D C -1.495 174.639 176.300 -0.277 0.000 1.181 88 D CA -0.230 53.825 54.000 0.092 0.000 0.856 88 D CB 3.331 44.356 40.800 0.374 0.000 1.498 88 D HN -0.259 nan 8.370 nan 0.000 0.446 89 V N 3.376 123.114 119.914 -0.294 0.000 2.711 89 V HA 0.816 4.930 4.120 -0.009 0.000 0.304 89 V C -1.641 174.525 176.094 0.121 0.000 1.097 89 V CA -0.482 61.684 62.300 -0.222 0.000 0.906 89 V CB 1.021 32.600 31.823 -0.408 0.000 1.015 89 V HN 0.515 nan 8.190 nan 0.000 0.427 90 F N 2.821 122.872 119.950 0.168 0.000 2.715 90 F HA 0.942 5.464 4.527 -0.009 0.000 0.318 90 F C -0.675 175.385 175.800 0.433 0.000 1.141 90 F CA -0.631 57.542 58.000 0.288 0.000 0.950 90 F CB 1.861 41.039 39.000 0.298 0.000 1.374 90 F HN 0.547 nan 8.300 nan 0.000 0.477 91 T N 1.075 116.069 114.554 0.733 0.000 2.956 91 T HA 0.459 4.804 4.350 -0.009 0.000 0.312 91 T C -2.304 172.695 174.700 0.499 0.000 1.151 91 T CA -1.736 60.771 62.100 0.679 0.000 1.024 91 T CB 1.889 71.175 68.868 0.697 0.000 1.140 91 T HN 0.485 nan 8.240 nan 0.000 0.473 92 P HA 0.038 nan 4.420 nan 0.000 0.213 92 P C 0.556 177.752 177.300 -0.173 0.000 1.170 92 P CA 0.768 63.628 63.100 -0.400 0.000 0.898 92 P CB -0.587 31.063 31.700 -0.084 0.000 0.787 93 A N 1.328 124.198 122.820 0.084 0.000 2.608 93 A HA -0.126 4.189 4.320 -0.009 0.000 0.246 93 A C 1.262 178.931 177.584 0.141 0.000 0.998 93 A CA 0.544 52.668 52.037 0.145 0.000 0.796 93 A CB -0.608 18.575 19.000 0.305 0.000 0.895 93 A HN 0.440 nan 8.150 nan 0.000 0.508 94 R N 1.408 121.956 120.500 0.080 0.000 2.552 94 R HA 0.329 4.664 4.340 -0.009 0.000 0.314 94 R C -0.182 176.182 176.300 0.107 0.000 1.041 94 R CA 0.449 56.605 56.100 0.094 0.000 1.076 94 R CB -0.129 30.195 30.300 0.041 0.000 1.290 94 R HN 0.837 nan 8.270 nan 0.000 0.563 95 S N -1.094 114.659 115.700 0.088 0.000 2.552 95 S HA 0.169 4.634 4.470 -0.009 0.000 0.272 95 S C 0.308 174.756 174.600 -0.254 0.000 1.150 95 S CA -1.071 57.115 58.200 -0.023 0.000 0.849 95 S CB 1.339 64.522 63.200 -0.028 0.000 1.113 95 S HN 0.098 nan 8.310 nan 0.000 0.458 96 L N 1.124 121.991 121.223 -0.593 0.000 2.079 96 L HA -0.176 4.158 4.340 -0.009 0.000 0.210 96 L C 2.374 179.051 176.870 -0.321 0.000 1.081 96 L CA 2.475 56.791 54.840 -0.872 0.000 0.752 96 L CB -0.548 41.100 42.059 -0.686 0.000 0.896 96 L HN 0.984 nan 8.230 nan 0.000 0.433 97 E N -0.846 119.239 120.200 -0.191 0.000 2.208 97 E HA -0.241 4.104 4.350 -0.009 0.000 0.193 97 E C 1.876 178.451 176.600 -0.043 0.000 0.988 97 E CA 0.966 57.309 56.400 -0.096 0.000 0.828 97 E CB -0.151 29.506 29.700 -0.071 0.000 0.763 97 E HN 0.533 nan 8.360 nan 0.000 0.478 98 E N 0.414 120.603 120.200 -0.020 0.000 2.076 98 E HA -0.057 4.288 4.350 -0.009 0.000 0.190 98 E C -0.073 176.583 176.600 0.092 0.000 0.979 98 E CA -0.226 56.193 56.400 0.032 0.000 0.807 98 E CB 0.018 29.743 29.700 0.042 0.000 0.761 98 E HN 0.179 nan 8.360 nan 0.000 0.454 99 F N 2.240 122.154 119.950 -0.060 0.000 2.433 99 F HA -0.125 4.397 4.527 -0.009 0.000 0.398 99 F C 0.401 176.251 175.800 0.084 0.000 1.002 99 F CA 0.659 58.673 58.000 0.024 0.000 1.053 99 F CB 0.181 39.136 39.000 -0.074 0.000 0.928 99 F HN 0.007 nan 8.300 nan 0.000 0.529 100 N N 3.335 121.936 118.700 -0.165 0.000 2.113 100 N HA 0.092 4.826 4.740 -0.009 0.000 0.223 100 N C -1.127 174.273 175.510 -0.182 0.000 1.310 100 N CA -0.107 52.895 53.050 -0.080 0.000 0.896 100 N CB 0.487 38.959 38.487 -0.025 0.000 1.097 100 N HN 0.538 nan 8.380 nan 0.000 0.507 101 D N -0.221 120.004 120.400 -0.291 0.000 2.879 101 D HA 0.487 5.122 4.640 -0.009 0.000 0.236 101 D C -1.097 175.070 176.300 -0.220 0.000 1.171 101 D CA -0.329 53.502 54.000 -0.282 0.000 0.868 101 D CB 3.067 43.798 40.800 -0.116 0.000 1.598 101 D HN -0.321 nan 8.370 nan 0.000 0.497 102 V N 2.551 122.246 119.914 -0.365 0.000 2.577 102 V HA 0.406 4.520 4.120 -0.009 0.000 0.303 102 V C -1.333 174.478 176.094 -0.472 0.000 1.042 102 V CA -0.699 61.483 62.300 -0.196 0.000 0.872 102 V CB 1.035 32.823 31.823 -0.059 0.000 0.998 102 V HN 0.502 nan 8.190 nan 0.000 0.423 103 Y N 4.979 125.012 120.300 -0.445 0.000 2.352 103 Y HA 0.721 5.266 4.550 -0.009 0.000 0.339 103 Y C -0.098 175.459 175.900 -0.571 0.000 0.992 103 Y CA -0.743 56.974 58.100 -0.638 0.000 1.100 103 Y CB 1.711 39.429 38.460 -1.236 0.000 1.192 103 Y HN 0.432 nan 8.280 nan 0.000 0.458 104 L N 4.213 125.308 121.223 -0.214 0.000 2.322 104 L HA 0.757 5.092 4.340 -0.009 0.000 0.281 104 L C -0.876 175.929 176.870 -0.108 0.000 1.014 104 L CA -1.009 53.722 54.840 -0.181 0.000 0.815 104 L CB 1.538 43.495 42.059 -0.169 0.000 1.247 104 L HN 0.304 nan 8.230 nan 0.000 0.421 105 V N 1.263 121.122 119.914 -0.092 0.000 2.628 105 V HA 0.742 4.857 4.120 -0.009 0.000 0.306 105 V C -0.061 176.017 176.094 -0.028 0.000 1.045 105 V CA -0.394 61.872 62.300 -0.058 0.000 0.905 105 V CB 1.857 33.652 31.823 -0.047 0.000 0.997 105 V HN 0.834 nan 8.190 nan 0.000 0.436 106 T N 0.715 115.261 114.554 -0.014 0.000 2.843 106 T HA 0.359 4.704 4.350 -0.009 0.000 0.302 106 T C -1.143 173.605 174.700 0.080 0.000 1.232 106 T CA -0.509 61.604 62.100 0.021 0.000 1.009 106 T CB 1.263 70.109 68.868 -0.038 0.000 1.254 106 T HN 0.840 nan 8.240 nan 0.000 0.504 107 H N 3.331 122.390 119.070 -0.020 0.000 3.330 107 H HA 0.335 4.885 4.556 -0.009 0.000 0.260 107 H C 0.169 175.473 175.328 -0.041 0.000 1.439 107 H CA -0.881 55.157 56.048 -0.017 0.000 1.540 107 H CB -1.074 28.686 29.762 -0.004 0.000 1.698 107 H HN 0.445 nan 8.280 nan 0.000 0.516 108 L N 4.519 125.751 121.223 0.015 0.000 2.795 108 L HA -0.189 4.146 4.340 -0.009 0.000 0.290 108 L C 1.307 178.045 176.870 -0.221 0.000 1.206 108 L CA 1.036 55.822 54.840 -0.089 0.000 0.919 108 L CB 0.100 42.120 42.059 -0.065 0.000 1.227 108 L HN 0.925 nan 8.230 nan 0.000 0.483 109 M N 2.972 122.461 119.600 -0.186 0.000 2.292 109 M HA 0.425 4.900 4.480 -0.009 0.000 0.286 109 M C 0.862 177.093 176.300 -0.116 0.000 1.002 109 M CA 0.804 55.975 55.300 -0.215 0.000 1.029 109 M CB 0.672 33.119 32.600 -0.255 0.000 1.537 109 M HN 0.703 nan 8.290 nan 0.000 0.543 110 G N 1.452 110.209 108.800 -0.071 0.000 1.801 110 G HA2 0.079 4.034 3.960 -0.009 0.000 0.203 110 G HA3 0.079 4.034 3.960 -0.009 0.000 0.203 110 G C -0.348 174.540 174.900 -0.019 0.000 2.274 110 G CA -0.184 44.889 45.100 -0.044 0.000 1.481 110 G HN 0.776 nan 8.290 nan 0.000 0.471 111 A N 0.753 123.561 122.820 -0.021 0.000 2.281 111 A HA 0.744 5.059 4.320 -0.009 0.000 0.329 111 A C -0.008 177.573 177.584 -0.005 0.000 1.122 111 A CA 0.768 52.798 52.037 -0.012 0.000 0.850 111 A CB 0.887 19.876 19.000 -0.019 0.000 1.207 111 A HN 1.228 nan 8.150 nan 0.000 0.495 112 D N -0.763 119.638 120.400 0.001 0.000 2.529 112 D HA 0.315 4.950 4.640 -0.009 0.000 0.273 112 D C 0.681 176.968 176.300 -0.021 0.000 1.197 112 D CA -0.647 53.355 54.000 0.003 0.000 1.070 112 D CB 0.309 41.122 40.800 0.020 0.000 1.134 112 D HN 0.203 nan 8.370 nan 0.000 0.590 113 L N 0.249 121.452 121.223 -0.032 0.000 2.217 113 L HA 0.030 4.365 4.340 -0.009 0.000 0.211 113 L C 1.281 178.137 176.870 -0.023 0.000 1.107 113 L CA 1.870 56.686 54.840 -0.039 0.000 0.783 113 L CB -1.281 40.743 42.059 -0.059 0.000 0.919 113 L HN 0.666 nan 8.230 nan 0.000 0.442 114 N N -3.098 115.593 118.700 -0.016 0.000 2.424 114 N HA -0.071 4.664 4.740 -0.009 0.000 0.178 114 N C 1.316 176.829 175.510 0.005 0.000 1.060 114 N CA 0.559 53.613 53.050 0.006 0.000 0.901 114 N CB -0.294 38.211 38.487 0.030 0.000 0.979 114 N HN 0.170 nan 8.380 nan 0.000 0.451 115 N N 0.908 119.605 118.700 -0.006 0.000 2.290 115 N HA 0.044 4.778 4.740 -0.009 0.000 0.179 115 N C 1.209 176.713 175.510 -0.009 0.000 1.016 115 N CA 0.498 53.544 53.050 -0.007 0.000 0.871 115 N CB -0.013 38.467 38.487 -0.013 0.000 0.987 115 N HN 0.248 nan 8.380 nan 0.000 0.431 116 I N 1.494 122.054 120.570 -0.016 0.000 3.010 116 I HA -0.062 4.103 4.170 -0.009 0.000 0.271 116 I C 0.414 176.520 176.117 -0.020 0.000 1.293 116 I CA 0.589 61.874 61.300 -0.025 0.000 1.452 116 I CB -0.390 37.586 38.000 -0.039 0.000 1.082 116 I HN -0.190 nan 8.210 nan 0.000 0.484 123 T N -2.571 112.108 114.554 0.209 0.000 2.701 123 T HA 0.021 4.366 4.350 -0.009 0.000 0.303 123 T C 0.821 175.537 174.700 0.026 0.000 1.030 123 T CA 0.297 62.371 62.100 -0.043 0.000 1.010 123 T CB 1.306 70.008 68.868 -0.276 0.000 1.007 123 T HN 0.631 nan 8.240 nan 0.000 0.532 124 D N -0.884 119.529 120.400 0.021 0.000 2.224 124 D HA -0.114 4.520 4.640 -0.009 0.000 0.205 124 D C 1.675 178.015 176.300 0.067 0.000 0.965 124 D CA 0.846 54.898 54.000 0.087 0.000 0.852 124 D CB -0.210 40.645 40.800 0.091 0.000 0.947 124 D HN 0.605 nan 8.370 nan 0.000 0.494 125 D N -0.955 119.432 120.400 -0.021 0.000 2.144 125 D HA -0.136 4.498 4.640 -0.009 0.000 0.200 125 D C 1.584 177.954 176.300 0.117 0.000 0.978 125 D CA 0.827 54.823 54.000 -0.005 0.000 0.833 125 D CB -0.029 40.713 40.800 -0.097 0.000 0.961 125 D HN 0.515 nan 8.370 nan 0.000 0.470 126 H N -0.538 118.618 119.070 0.142 0.000 2.387 126 H HA -0.076 4.475 4.556 -0.009 0.000 0.299 126 H C 2.314 177.747 175.328 0.174 0.000 1.090 126 H CA 0.739 56.890 56.048 0.172 0.000 1.332 126 H CB 0.306 30.141 29.762 0.122 0.000 1.386 126 H HN -0.021 nan 8.280 nan 0.000 0.516 127 V N 0.818 120.896 119.914 0.274 0.000 2.358 127 V HA -0.254 3.861 4.120 -0.009 0.000 0.246 127 V C 2.185 178.450 176.094 0.284 0.000 1.047 127 V CA 1.684 64.130 62.300 0.244 0.000 1.035 127 V CB -0.445 31.519 31.823 0.236 0.000 0.658 127 V HN 0.431 nan 8.190 nan 0.000 0.452 128 Q N -1.053 118.873 119.800 0.211 0.000 2.020 128 Q HA -0.220 4.115 4.340 -0.009 0.000 0.202 128 Q C 2.175 178.369 176.000 0.324 0.000 0.982 128 Q CA 2.241 58.136 55.803 0.152 0.000 0.838 128 Q CB -0.311 28.400 28.738 -0.045 0.000 0.899 128 Q HN 0.610 nan 8.270 nan 0.000 0.423 129 F N 1.072 120.983 119.950 -0.064 0.000 2.069 129 F HA -0.210 4.315 4.527 -0.004 0.000 0.298 129 F C 1.738 177.459 175.800 -0.132 0.000 1.113 129 F CA 1.397 59.147 58.000 -0.416 0.000 1.214 129 F CB -0.413 38.376 39.000 -0.352 0.000 0.978 129 F HN -0.005 nan 8.300 nan 0.000 0.474 130 L N -0.344 120.805 121.223 -0.123 0.000 2.017 130 L HA -0.261 4.073 4.340 -0.009 0.000 0.208 130 L C 2.452 179.235 176.870 -0.145 0.000 1.073 130 L CA 0.879 55.592 54.840 -0.213 0.000 0.745 130 L CB -0.755 41.265 42.059 -0.065 0.000 0.894 130 L HN 0.127 nan 8.230 nan 0.000 0.432 131 I N -1.173 119.424 120.570 0.045 0.000 2.546 131 I HA -0.267 3.897 4.170 -0.009 0.000 0.255 131 I C 2.450 178.495 176.117 -0.120 0.000 1.163 131 I CA 1.325 62.673 61.300 0.080 0.000 1.457 131 I CB -1.036 37.151 38.000 0.311 0.000 1.092 131 I HN 0.275 nan 8.210 nan 0.000 0.434 132 Y N 2.258 122.383 120.300 -0.292 0.000 2.181 132 Y HA -0.252 4.293 4.550 -0.007 0.000 0.288 132 Y C 2.595 178.228 175.900 -0.445 0.000 1.146 132 Y CA 1.851 59.545 58.100 -0.677 0.000 1.164 132 Y CB -0.252 37.960 38.460 -0.413 0.000 0.982 132 Y HN 0.224 nan 8.280 nan 0.000 0.515 133 Q N -0.223 119.247 119.800 -0.549 0.000 2.187 133 Q HA -0.053 4.282 4.340 -0.009 0.000 0.199 133 Q C 2.267 178.023 176.000 -0.408 0.000 0.957 133 Q CA 1.492 56.979 55.803 -0.525 0.000 0.857 133 Q CB -0.028 28.410 28.738 -0.500 0.000 0.929 133 Q HN 0.547 nan 8.270 nan 0.000 0.453 134 I N 0.655 121.018 120.570 -0.345 0.000 2.127 134 I HA -0.326 3.839 4.170 -0.009 0.000 0.241 134 I C 2.042 177.969 176.117 -0.317 0.000 1.075 134 I CA 1.342 62.473 61.300 -0.282 0.000 1.334 134 I CB -0.309 37.563 38.000 -0.213 0.000 1.040 134 I HN 0.195 nan 8.210 nan 0.000 0.405 135 L N -0.020 120.982 121.223 -0.368 0.000 2.141 135 L HA -0.170 4.165 4.340 -0.009 0.000 0.209 135 L C 2.748 179.392 176.870 -0.376 0.000 1.094 135 L CA 1.080 55.707 54.840 -0.354 0.000 0.763 135 L CB -0.594 41.235 42.059 -0.383 0.000 0.908 135 L HN 0.200 nan 8.230 nan 0.000 0.437 136 R N 0.377 120.579 120.500 -0.497 0.000 2.073 136 R HA -0.138 4.197 4.340 -0.009 0.000 0.234 136 R C 2.280 178.382 176.300 -0.330 0.000 1.134 136 R CA 1.573 57.436 56.100 -0.394 0.000 0.952 136 R CB -0.472 29.525 30.300 -0.505 0.000 0.850 136 R HN 0.394 nan 8.270 nan 0.000 0.433 137 G N 0.574 109.155 108.800 -0.365 0.000 2.422 137 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.218 137 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.218 137 G C 1.238 175.921 174.900 -0.362 0.000 1.140 137 G CA 0.178 44.981 45.100 -0.495 0.000 0.775 137 G HN 0.218 nan 8.290 nan 0.000 0.545 138 L N 0.778 121.795 121.223 -0.343 0.000 2.072 138 L HA 0.161 4.495 4.340 -0.009 0.000 0.205 138 L C 2.691 179.294 176.870 -0.445 0.000 1.079 138 L CA 1.865 56.440 54.840 -0.443 0.000 0.752 138 L CB -0.442 41.338 42.059 -0.464 0.000 0.906 138 L HN 0.243 nan 8.230 nan 0.000 0.436 139 K N -1.463 118.773 120.400 -0.274 0.000 2.074 139 K HA -0.300 4.015 4.320 -0.009 0.000 0.209 139 K C 2.310 178.872 176.600 -0.064 0.000 1.048 139 K CA 2.108 58.322 56.287 -0.122 0.000 0.926 139 K CB -0.523 31.942 32.500 -0.059 0.000 0.713 139 K HN 0.387 nan 8.250 nan 0.000 0.444 140 Y N 1.378 121.524 120.300 -0.256 0.000 2.114 140 Y HA -0.195 4.350 4.550 -0.008 0.000 0.284 140 Y C 1.967 177.799 175.900 -0.114 0.000 1.143 140 Y CA 1.895 59.870 58.100 -0.208 0.000 1.135 140 Y CB -0.232 37.940 38.460 -0.480 0.000 0.980 140 Y HN 0.002 nan 8.280 nan 0.000 0.499 141 I N -0.176 120.345 120.570 -0.083 0.000 2.163 141 I HA -0.399 3.765 4.170 -0.009 0.000 0.243 141 I C 2.294 178.411 176.117 -0.001 0.000 1.085 141 I CA 2.016 63.271 61.300 -0.076 0.000 1.347 141 I CB -0.647 37.346 38.000 -0.011 0.000 1.044 141 I HN 0.367 nan 8.210 nan 0.000 0.408 142 H N -0.387 118.627 119.070 -0.093 0.000 2.456 142 H HA -0.122 4.429 4.556 -0.008 0.000 0.296 142 H C 2.474 177.749 175.328 -0.088 0.000 1.079 142 H CA 1.098 57.099 56.048 -0.078 0.000 1.322 142 H CB 0.083 29.811 29.762 -0.055 0.000 1.388 142 H HN 0.406 nan 8.280 nan 0.000 0.538 143 S N 0.510 116.213 115.700 0.005 0.000 2.453 143 S HA -0.000 4.465 4.470 -0.009 0.000 0.231 143 S C 2.004 176.558 174.600 -0.077 0.000 1.005 143 S CA 0.531 58.703 58.200 -0.046 0.000 0.949 143 S CB 0.130 63.285 63.200 -0.075 0.000 0.774 143 S HN 0.379 nan 8.310 nan 0.000 0.510 144 A N 0.620 123.369 122.820 -0.118 0.000 2.307 144 A HA 0.374 4.689 4.320 -0.009 0.000 0.218 144 A C 0.745 178.337 177.584 0.014 0.000 1.228 144 A CA 0.495 52.490 52.037 -0.070 0.000 0.857 144 A CB -0.721 18.176 19.000 -0.172 0.000 0.897 144 A HN 0.544 nan 8.150 nan 0.000 0.495 145 D N -1.497 118.898 120.400 -0.008 0.000 2.907 145 D HA -0.143 4.492 4.640 -0.009 0.000 0.226 145 D C -0.493 175.805 176.300 -0.004 0.000 1.141 145 D CA 0.783 54.769 54.000 -0.022 0.000 0.779 145 D CB -1.671 39.114 40.800 -0.025 0.000 1.095 145 D HN 0.511 nan 8.370 nan 0.000 0.430 146 I N 0.829 121.407 120.570 0.013 0.000 2.377 146 I HA 0.395 4.560 4.170 -0.009 0.000 0.293 146 I C 0.674 176.811 176.117 0.034 0.000 0.987 146 I CA -0.929 60.384 61.300 0.022 0.000 1.185 146 I CB 1.447 39.449 38.000 0.003 0.000 1.341 146 I HN -0.034 nan 8.210 nan 0.000 0.455 147 I N 5.153 125.708 120.570 -0.026 0.000 2.359 147 I HA 0.168 4.333 4.170 -0.009 0.000 0.294 147 I C 1.242 177.397 176.117 0.064 0.000 0.987 147 I CA -0.480 60.813 61.300 -0.012 0.000 1.225 147 I CB 1.452 39.340 38.000 -0.186 0.000 1.366 147 I HN 0.688 nan 8.210 nan 0.000 0.466 148 H N 6.706 125.808 119.070 0.054 0.000 2.307 148 H HA 0.016 4.567 4.556 -0.009 0.000 0.303 148 H C 1.232 176.570 175.328 0.016 0.000 1.073 148 H CA 1.955 58.016 56.048 0.022 0.000 1.338 148 H CB 0.440 30.212 29.762 0.016 0.000 1.389 148 H HN 0.646 nan 8.280 nan 0.000 0.503 149 R N -0.957 119.702 120.500 0.266 0.000 3.590 149 R HA -0.168 4.167 4.340 -0.009 0.000 0.463 149 R C -0.432 175.995 176.300 0.212 0.000 0.657 149 R CA 1.332 57.539 56.100 0.177 0.000 1.512 149 R CB -1.361 28.999 30.300 0.100 0.000 2.154 149 R HN 0.356 nan 8.270 nan 0.000 0.409 150 D N 0.403 121.037 120.400 0.390 0.000 2.952 150 D HA 0.162 4.797 4.640 -0.009 0.000 0.373 150 D C -1.311 175.083 176.300 0.156 0.000 1.360 150 D CA -0.331 53.826 54.000 0.263 0.000 0.788 150 D CB 0.389 41.304 40.800 0.193 0.000 1.192 150 D HN -0.011 nan 8.370 nan 0.000 0.462 151 L N 2.453 123.652 121.223 -0.040 0.000 2.295 151 L HA 0.363 4.698 4.340 -0.009 0.000 0.288 151 L C -0.025 176.716 176.870 -0.215 0.000 1.079 151 L CA 0.363 55.004 54.840 -0.332 0.000 0.830 151 L CB -0.210 41.630 42.059 -0.365 0.000 1.200 151 L HN 0.124 nan 8.230 nan 0.000 0.438 152 K N 3.539 123.760 120.400 -0.299 0.000 2.469 152 K HA 0.628 4.943 4.320 -0.009 0.000 0.268 152 K C -2.605 173.750 176.600 -0.408 0.000 1.027 152 K CA -1.794 54.136 56.287 -0.594 0.000 0.893 152 K CB 0.686 32.849 32.500 -0.561 0.000 1.460 152 K HN -0.076 nan 8.250 nan 0.000 0.449 153 P HA -0.161 nan 4.420 nan 0.000 0.222 153 P C 0.947 178.179 177.300 -0.112 0.000 1.147 153 P CA 1.314 64.286 63.100 -0.213 0.000 0.790 153 P CB 0.115 31.726 31.700 -0.149 0.000 0.780 154 S N -1.999 113.639 115.700 -0.103 0.000 2.522 154 S HA 0.004 4.468 4.470 -0.009 0.000 0.227 154 S C 1.258 175.908 174.600 0.084 0.000 0.986 154 S CA 0.546 58.718 58.200 -0.046 0.000 0.929 154 S CB -1.082 62.060 63.200 -0.097 0.000 0.769 154 S HN 0.197 nan 8.310 nan 0.000 0.529 155 N N 0.731 119.466 118.700 0.059 0.000 2.321 155 N HA 0.387 5.121 4.740 -0.009 0.000 0.242 155 N C -1.258 174.264 175.510 0.021 0.000 1.141 155 N CA -0.118 53.010 53.050 0.128 0.000 0.864 155 N CB 0.381 38.943 38.487 0.125 0.000 1.100 155 N HN 0.330 nan 8.380 nan 0.000 0.510 156 L N 1.091 122.311 121.223 -0.006 0.000 2.342 156 L HA 0.596 4.931 4.340 -0.009 0.000 0.276 156 L C -0.436 176.419 176.870 -0.025 0.000 0.997 156 L CA -0.898 53.911 54.840 -0.051 0.000 0.838 156 L CB 1.710 43.711 42.059 -0.097 0.000 1.224 156 L HN -0.043 nan 8.230 nan 0.000 0.416 157 A N 4.177 126.973 122.820 -0.039 0.000 2.309 157 A HA 0.723 5.038 4.320 -0.009 0.000 0.290 157 A C -0.324 177.217 177.584 -0.072 0.000 1.206 157 A CA -0.346 51.667 52.037 -0.041 0.000 0.850 157 A CB 0.618 19.581 19.000 -0.061 0.000 1.118 157 A HN 0.427 nan 8.150 nan 0.000 0.523 158 V N 4.006 123.883 119.914 -0.062 0.000 2.604 158 V HA 0.380 4.495 4.120 -0.009 0.000 0.305 158 V C -0.154 175.906 176.094 -0.058 0.000 1.043 158 V CA -0.967 61.291 62.300 -0.070 0.000 0.888 158 V CB 1.671 33.452 31.823 -0.069 0.000 0.995 158 V HN 1.079 nan 8.190 nan 0.000 0.429 159 N N 2.044 120.713 118.700 -0.053 0.000 2.643 159 N HA 0.233 4.967 4.740 -0.009 0.000 0.305 159 N C 0.897 176.394 175.510 -0.020 0.000 1.283 159 N CA -0.587 52.438 53.050 -0.041 0.000 0.946 159 N CB 0.524 38.983 38.487 -0.047 0.000 1.149 159 N HN 0.651 nan 8.380 nan 0.000 0.600 160 E N -1.268 118.926 120.200 -0.011 0.000 2.171 160 E HA -0.201 4.144 4.350 -0.009 0.000 0.197 160 E C -0.160 176.446 176.600 0.010 0.000 0.997 160 E CA 1.559 57.958 56.400 -0.002 0.000 0.810 160 E CB -0.088 29.616 29.700 0.007 0.000 0.738 160 E HN 0.522 nan 8.360 nan 0.000 0.467 161 D N -1.183 119.237 120.400 0.032 0.000 2.388 161 D HA 0.071 4.706 4.640 -0.009 0.000 0.221 161 D C -0.040 176.345 176.300 0.142 0.000 1.133 161 D CA 0.088 54.130 54.000 0.071 0.000 0.831 161 D CB 0.203 41.050 40.800 0.077 0.000 0.962 161 D HN 0.183 nan 8.370 nan 0.000 0.502 162 C N 1.480 120.834 119.300 0.090 0.000 4.397 162 C HA -0.181 4.273 4.460 -0.009 0.000 0.291 162 C C 0.596 175.645 174.990 0.098 0.000 1.408 162 C CA 0.163 59.247 59.018 0.110 0.000 1.971 162 C CB -2.291 25.588 27.740 0.232 0.000 1.258 162 C HN 0.371 nan 8.230 nan 0.000 0.795 163 E N -0.264 119.976 120.200 0.067 0.000 2.283 163 E HA 0.571 4.915 4.350 -0.009 0.000 0.278 163 E C -0.078 176.449 176.600 -0.122 0.000 1.027 163 E CA -0.119 56.261 56.400 -0.034 0.000 0.843 163 E CB 1.072 30.790 29.700 0.031 0.000 1.062 163 E HN 0.557 nan 8.360 nan 0.000 0.401 164 L N 2.599 123.702 121.223 -0.201 0.000 2.365 164 L HA 0.510 4.845 4.340 -0.009 0.000 0.273 164 L C -1.267 175.512 176.870 -0.153 0.000 1.000 164 L CA -0.678 54.052 54.840 -0.184 0.000 0.819 164 L CB 1.188 43.103 42.059 -0.239 0.000 1.284 164 L HN 0.374 nan 8.230 nan 0.000 0.418 165 K N 5.047 125.372 120.400 -0.124 0.000 2.292 165 K HA 0.529 4.844 4.320 -0.009 0.000 0.257 165 K C -0.992 175.549 176.600 -0.099 0.000 0.940 165 K CA -0.495 55.728 56.287 -0.106 0.000 0.811 165 K CB 2.093 34.535 32.500 -0.097 0.000 1.120 165 K HN 0.521 nan 8.250 nan 0.000 0.428 166 I N 5.814 126.328 120.570 -0.093 0.000 2.471 166 I HA 0.085 4.250 4.170 -0.009 0.000 0.286 166 I C -0.187 175.918 176.117 -0.020 0.000 1.079 166 I CA -0.222 61.040 61.300 -0.063 0.000 1.398 166 I CB 0.012 37.974 38.000 -0.063 0.000 1.403 166 I HN 0.402 nan 8.210 nan 0.000 0.530 167 L N 3.890 125.122 121.223 0.016 0.000 2.251 167 L HA 0.806 5.141 4.340 -0.009 0.000 0.244 167 L C -1.066 175.863 176.870 0.098 0.000 1.095 167 L CA -0.777 54.048 54.840 -0.024 0.000 0.910 167 L CB 1.196 43.141 42.059 -0.190 0.000 1.516 167 L HN 0.253 nan 8.230 nan 0.000 0.429 168 D N -1.196 119.161 120.400 -0.072 0.000 2.476 168 D HA 0.374 5.009 4.640 -0.009 0.000 0.251 168 D C 0.131 176.389 176.300 -0.071 0.000 1.291 168 D CA -0.399 53.579 54.000 -0.037 0.000 0.939 168 D CB 0.921 41.596 40.800 -0.207 0.000 1.221 168 D HN 0.462 nan 8.370 nan 0.000 0.567 169 F N 2.390 122.321 119.950 -0.031 0.000 2.095 169 F HA 0.027 4.548 4.527 -0.009 0.000 0.298 169 F C 2.362 178.134 175.800 -0.047 0.000 1.104 169 F CA 1.851 59.830 58.000 -0.034 0.000 1.232 169 F CB -0.100 38.888 39.000 -0.021 0.000 0.987 169 F HN 0.674 nan 8.300 nan 0.000 0.475 170 G N 0.243 109.123 108.800 0.133 0.000 2.258 170 G HA2 -0.314 3.641 3.960 -0.009 0.000 0.274 170 G HA3 -0.314 3.641 3.960 -0.009 0.000 0.274 170 G C 0.887 175.845 174.900 0.096 0.000 1.021 170 G CA 0.596 45.711 45.100 0.025 0.000 0.798 170 G HN 0.435 nan 8.290 nan 0.000 0.507 171 L N -0.887 120.434 121.223 0.163 0.000 2.341 171 L HA 0.390 4.725 4.340 -0.009 0.000 0.214 171 L C 2.304 179.304 176.870 0.216 0.000 1.115 171 L CA 0.845 55.800 54.840 0.191 0.000 0.820 171 L CB -0.219 41.917 42.059 0.129 0.000 0.944 171 L HN 1.302 nan 8.230 nan 0.000 0.452 172 A N -0.121 122.805 122.820 0.177 0.000 2.996 172 A HA -0.254 4.061 4.320 -0.009 0.000 0.257 172 A C 1.103 178.692 177.584 0.009 0.000 1.394 172 A CA 0.836 52.921 52.037 0.080 0.000 0.820 172 A CB -1.705 17.277 19.000 -0.030 0.000 1.054 172 A HN 0.531 nan 8.150 nan 0.000 0.619 173 R N -1.918 118.585 120.500 0.005 0.000 3.726 173 R HA -0.306 4.029 4.340 -0.009 0.000 0.460 173 R C 0.925 177.251 176.300 0.044 0.000 0.286 173 R CA 2.317 58.395 56.100 -0.037 0.000 1.156 173 R CB -1.162 29.053 30.300 -0.140 0.000 0.783 173 R HN 0.857 nan 8.270 nan 0.000 0.499 184 A N 2.490 124.730 122.820 -0.966 0.000 2.451 184 A HA 0.520 4.834 4.320 -0.009 0.000 0.266 184 A C 1.615 178.943 177.584 -0.427 0.000 1.119 184 A CA 0.712 52.178 52.037 -0.952 0.000 0.786 184 A CB 0.798 18.799 19.000 -1.666 0.000 1.061 184 A HN 1.490 nan 8.150 nan 0.000 0.503 185 T N 1.300 115.755 114.554 -0.167 0.000 2.833 185 T HA -0.236 4.109 4.350 -0.009 0.000 0.269 185 T C 1.734 176.502 174.700 0.113 0.000 1.054 185 T CA 1.627 63.761 62.100 0.056 0.000 1.135 185 T CB -0.374 68.520 68.868 0.044 0.000 0.869 185 T HN 0.819 nan 8.240 nan 0.000 0.466 186 R N -0.844 119.659 120.500 0.005 0.000 2.193 186 R HA -0.091 4.243 4.340 -0.009 0.000 0.229 186 R C 1.828 178.256 176.300 0.213 0.000 1.110 186 R CA 1.288 57.450 56.100 0.105 0.000 0.988 186 R CB -0.757 29.648 30.300 0.174 0.000 0.871 186 R HN 0.435 nan 8.270 nan 0.000 0.458 187 W N 0.552 121.874 121.300 0.037 0.000 2.392 187 W HA -0.073 4.582 4.660 -0.009 0.000 0.279 187 W C 0.824 177.133 176.519 -0.350 0.000 1.225 187 W CA 0.447 57.672 57.345 -0.200 0.000 1.233 187 W CB -0.606 28.590 29.460 -0.439 0.000 1.122 187 W HN 0.176 nan 8.180 nan 0.000 0.561 188 Y N -0.988 119.550 120.300 0.396 0.000 2.507 188 Y HA 0.273 4.818 4.550 -0.009 0.000 0.254 188 Y C 1.207 177.327 175.900 0.367 0.000 1.171 188 Y CA -0.343 57.961 58.100 0.340 0.000 1.238 188 Y CB -0.061 38.528 38.460 0.215 0.000 1.148 188 Y HN -0.472 nan 8.280 nan 0.000 0.525 189 R N 1.605 122.315 120.500 0.351 0.000 2.297 189 R HA 0.538 4.873 4.340 -0.009 0.000 0.308 189 R C 0.052 176.294 176.300 -0.097 0.000 1.029 189 R CA -0.354 55.831 56.100 0.141 0.000 0.929 189 R CB 1.119 31.418 30.300 -0.002 0.000 1.046 189 R HN 0.181 nan 8.270 nan 0.000 0.461 190 A N 5.399 128.014 122.820 -0.342 0.000 2.462 190 A HA 0.223 4.538 4.320 -0.009 0.000 0.243 190 A C -1.376 175.671 177.584 -0.896 0.000 1.076 190 A CA -1.062 50.326 52.037 -1.080 0.000 0.773 190 A CB 0.143 18.750 19.000 -0.654 0.000 1.010 190 A HN 0.462 nan 8.150 nan 0.000 0.493 191 P HA -0.150 nan 4.420 nan 0.000 0.226 191 P C 1.014 177.449 177.300 -1.441 0.000 1.153 191 P CA 1.283 63.715 63.100 -1.112 0.000 0.777 191 P CB 0.164 31.176 31.700 -1.147 0.000 0.794 192 E N 0.152 119.679 120.200 -1.122 0.000 2.216 192 E HA -0.093 4.252 4.350 -0.009 0.000 0.192 192 E C 2.001 178.306 176.600 -0.491 0.000 0.988 192 E CA 0.600 56.516 56.400 -0.807 0.000 0.834 192 E CB -0.928 28.618 29.700 -0.257 0.000 0.772 192 E HN 0.295 nan 8.360 nan 0.000 0.479 193 I N -0.369 119.954 120.570 -0.411 0.000 2.703 193 I HA -0.042 4.123 4.170 -0.009 0.000 0.259 193 I C 2.590 178.501 176.117 -0.343 0.000 1.151 193 I CA 0.283 61.410 61.300 -0.287 0.000 1.470 193 I CB 0.057 38.008 38.000 -0.081 0.000 1.112 193 I HN 0.037 nan 8.210 nan 0.000 0.437 194 M N 0.430 119.759 119.600 -0.451 0.000 2.099 194 M HA -0.123 4.351 4.480 -0.009 0.000 0.262 194 M C 1.404 177.411 176.300 -0.489 0.000 1.067 194 M CA 1.814 56.806 55.300 -0.515 0.000 1.124 194 M CB 0.113 32.367 32.600 -0.576 0.000 1.353 194 M HN 0.211 nan 8.290 nan 0.000 0.410 195 L N 0.195 121.121 121.223 -0.494 0.000 2.653 195 L HA 0.130 4.465 4.340 -0.009 0.000 0.231 195 L C -0.018 176.816 176.870 -0.060 0.000 1.153 195 L CA -0.343 54.353 54.840 -0.239 0.000 0.933 195 L CB -0.428 41.592 42.059 -0.067 0.000 1.175 195 L HN 0.353 nan 8.230 nan 0.000 0.473 196 N N 0.133 118.731 118.700 -0.170 0.000 2.699 196 N HA -0.245 4.490 4.740 -0.009 0.000 0.256 196 N C 0.537 176.137 175.510 0.150 0.000 0.993 196 N CA 0.617 53.625 53.050 -0.070 0.000 0.759 196 N CB -0.671 37.778 38.487 -0.064 0.000 0.906 196 N HN 0.462 nan 8.380 nan 0.000 0.541 197 W N 0.017 121.261 121.300 -0.092 0.000 2.358 197 W HA 0.005 4.660 4.660 -0.009 0.000 0.303 197 W C 1.856 178.353 176.519 -0.037 0.000 1.208 197 W CA 1.112 58.424 57.345 -0.055 0.000 1.274 197 W CB -0.197 29.229 29.460 -0.057 0.000 1.138 197 W HN 0.473 nan 8.180 nan 0.000 0.515 198 M N -3.403 116.319 119.600 0.204 0.000 3.493 198 M HA 0.209 4.684 4.480 -0.009 0.000 0.300 198 M C -1.234 175.136 176.300 0.117 0.000 1.288 198 M CA -0.914 54.478 55.300 0.154 0.000 0.867 198 M CB 1.433 34.146 32.600 0.188 0.000 1.735 198 M HN -0.197 nan 8.290 nan 0.000 0.518 199 H N 2.599 121.713 119.070 0.073 0.000 3.145 199 H HA 0.368 4.919 4.556 -0.009 0.000 0.263 199 H C -1.040 174.451 175.328 0.270 0.000 1.057 199 H CA 0.520 56.652 56.048 0.139 0.000 1.477 199 H CB 0.034 29.866 29.762 0.117 0.000 1.529 199 H HN 0.452 nan 8.280 nan 0.000 0.508 200 Y N 3.298 123.442 120.300 -0.261 0.000 2.299 200 Y HA 0.234 4.779 4.550 -0.008 0.000 0.335 200 Y C 0.166 175.905 175.900 -0.268 0.000 1.287 200 Y CA -1.651 56.325 58.100 -0.207 0.000 1.424 200 Y CB -0.061 38.285 38.460 -0.191 0.000 1.326 200 Y HN 0.739 nan 8.280 nan 0.000 0.567 201 N N 0.080 118.688 118.700 -0.153 0.000 3.124 201 N HA 0.212 4.947 4.740 -0.009 0.000 0.350 201 N C 0.230 175.524 175.510 -0.359 0.000 1.411 201 N CA -0.531 52.336 53.050 -0.305 0.000 0.729 201 N CB 0.244 38.647 38.487 -0.139 0.000 1.379 201 N HN 0.651 nan 8.380 nan 0.000 0.599 202 Q N -1.045 118.552 119.800 -0.339 0.000 2.435 202 Q HA 0.007 4.342 4.340 -0.009 0.000 0.207 202 Q C 0.821 176.668 176.000 -0.255 0.000 0.956 202 Q CA 1.327 56.851 55.803 -0.466 0.000 0.917 202 Q CB -0.239 28.030 28.738 -0.781 0.000 0.997 202 Q HN 0.854 nan 8.270 nan 0.000 0.497 203 T N -1.999 112.494 114.554 -0.102 0.000 3.113 203 T HA -0.044 4.301 4.350 -0.009 0.000 0.263 203 T C 1.949 176.712 174.700 0.105 0.000 1.143 203 T CA 0.766 62.894 62.100 0.046 0.000 1.090 203 T CB -0.490 68.416 68.868 0.064 0.000 0.922 203 T HN 0.221 nan 8.240 nan 0.000 0.521 204 V N 0.217 120.156 119.914 0.042 0.000 2.469 204 V HA -0.174 3.940 4.120 -0.009 0.000 0.251 204 V C 2.000 178.198 176.094 0.173 0.000 1.064 204 V CA 1.963 64.311 62.300 0.079 0.000 1.066 204 V CB -0.784 31.059 31.823 0.033 0.000 0.667 204 V HN 0.259 nan 8.190 nan 0.000 0.461 205 D N 0.371 120.871 120.400 0.166 0.000 2.224 205 D HA 0.007 4.642 4.640 -0.009 0.000 0.205 205 D C 2.143 178.548 176.300 0.175 0.000 0.965 205 D CA 1.088 55.201 54.000 0.190 0.000 0.852 205 D CB -0.010 40.951 40.800 0.268 0.000 0.947 205 D HN 0.430 nan 8.370 nan 0.000 0.494 206 I N 0.275 120.968 120.570 0.204 0.000 2.353 206 I HA -0.185 3.979 4.170 -0.009 0.000 0.248 206 I C 2.329 178.566 176.117 0.200 0.000 1.119 206 I CA 0.597 61.998 61.300 0.168 0.000 1.417 206 I CB -0.972 37.125 38.000 0.163 0.000 1.078 206 I HN 0.261 nan 8.210 nan 0.000 0.421 207 W N 2.219 123.568 121.300 0.082 0.000 2.355 207 W HA -0.220 4.435 4.660 -0.008 0.000 0.309 207 W C 2.518 179.115 176.519 0.130 0.000 1.206 207 W CA 1.828 59.236 57.345 0.105 0.000 1.284 207 W CB -0.266 29.247 29.460 0.088 0.000 1.145 207 W HN 0.095 nan 8.180 nan 0.000 0.502 208 S N 1.017 116.943 115.700 0.376 0.000 2.359 208 S HA -0.222 4.243 4.470 -0.009 0.000 0.224 208 S C 1.866 176.547 174.600 0.136 0.000 1.035 208 S CA 1.931 60.306 58.200 0.291 0.000 1.018 208 S CB -0.973 62.367 63.200 0.233 0.000 0.876 208 S HN 0.142 nan 8.310 nan 0.000 0.448 209 V N 1.947 121.896 119.914 0.058 0.000 2.324 209 V HA -0.217 3.898 4.120 -0.009 0.000 0.250 209 V C 2.676 178.753 176.094 -0.027 0.000 1.060 209 V CA 2.001 64.299 62.300 -0.003 0.000 1.042 209 V CB -1.697 30.115 31.823 -0.019 0.000 0.650 209 V HN 0.606 nan 8.190 nan 0.000 0.450 210 G N -0.966 107.793 108.800 -0.068 0.000 2.476 210 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.218 210 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.218 210 G C 1.712 176.490 174.900 -0.204 0.000 1.164 210 G CA 1.496 46.493 45.100 -0.173 0.000 0.768 210 G HN 0.565 nan 8.290 nan 0.000 0.560 211 C N 0.170 119.375 119.300 -0.159 0.000 2.440 211 C HA 0.101 4.556 4.460 -0.009 0.000 0.278 211 C C 2.834 177.866 174.990 0.069 0.000 1.295 211 C CA 0.378 59.349 59.018 -0.078 0.000 1.738 211 C CB -1.009 26.769 27.740 0.063 0.000 1.987 211 C HN 0.468 nan 8.230 nan 0.000 0.492 212 I N 0.407 121.053 120.570 0.126 0.000 2.202 212 I HA -0.263 3.902 4.170 -0.009 0.000 0.242 212 I C 2.676 178.797 176.117 0.006 0.000 1.091 212 I CA 1.658 63.008 61.300 0.084 0.000 1.368 212 I CB -0.444 37.552 38.000 -0.006 0.000 1.058 212 I HN 0.343 nan 8.210 nan 0.000 0.410 213 M N 0.841 120.417 119.600 -0.040 0.000 2.065 213 M HA -0.271 4.204 4.480 -0.009 0.000 0.259 213 M C 2.512 178.728 176.300 -0.139 0.000 1.071 213 M CA 2.425 57.682 55.300 -0.072 0.000 1.109 213 M CB -0.232 32.308 32.600 -0.101 0.000 1.313 213 M HN 0.273 nan 8.290 nan 0.000 0.408 214 A N 0.010 122.692 122.820 -0.231 0.000 1.929 214 A HA -0.334 3.981 4.320 -0.009 0.000 0.221 214 A C 1.972 179.512 177.584 -0.075 0.000 1.211 214 A CA 2.530 54.421 52.037 -0.243 0.000 0.657 214 A CB -1.244 17.629 19.000 -0.212 0.000 0.827 214 A HN 0.775 nan 8.150 nan 0.000 0.462 215 E N -0.589 119.586 120.200 -0.043 0.000 2.107 215 E HA -0.080 4.265 4.350 -0.009 0.000 0.191 215 E C 1.938 178.544 176.600 0.011 0.000 0.982 215 E CA 0.784 57.183 56.400 -0.003 0.000 0.809 215 E CB -0.167 29.569 29.700 0.061 0.000 0.756 215 E HN 0.660 nan 8.360 nan 0.000 0.459 216 L N 0.551 121.781 121.223 0.012 0.000 2.201 216 L HA -0.151 4.184 4.340 -0.009 0.000 0.212 216 L C 2.327 179.218 176.870 0.035 0.000 1.105 216 L CA 0.627 55.484 54.840 0.029 0.000 0.775 216 L CB -0.149 41.935 42.059 0.041 0.000 0.913 216 L HN 0.242 nan 8.230 nan 0.000 0.440 217 L N -0.991 120.239 121.223 0.012 0.000 2.249 217 L HA -0.061 4.274 4.340 -0.009 0.000 0.207 217 L C 2.488 179.381 176.870 0.038 0.000 1.090 217 L CA 1.456 56.307 54.840 0.018 0.000 0.802 217 L CB -0.254 41.781 42.059 -0.040 0.000 0.947 217 L HN 0.392 nan 8.230 nan 0.000 0.453 218 T N -5.501 109.075 114.554 0.036 0.000 2.990 218 T HA 0.242 4.586 4.350 -0.009 0.000 0.249 218 T C 1.528 176.232 174.700 0.007 0.000 1.039 218 T CA 0.575 62.694 62.100 0.032 0.000 1.036 218 T CB 0.909 69.796 68.868 0.032 0.000 0.994 218 T HN 0.346 nan 8.240 nan 0.000 0.489 219 G N 2.192 110.997 108.800 0.007 0.000 2.234 219 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.260 219 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.260 219 G C 0.211 175.101 174.900 -0.017 0.000 0.987 219 G CA 0.134 45.235 45.100 0.002 0.000 0.625 219 G HN 0.747 nan 8.290 nan 0.000 0.532 220 R N 0.676 121.150 120.500 -0.043 0.000 2.486 220 R HA 0.573 4.907 4.340 -0.009 0.000 0.286 220 R C 0.571 176.803 176.300 -0.114 0.000 0.999 220 R CA 0.117 56.165 56.100 -0.087 0.000 0.993 220 R CB 0.998 31.225 30.300 -0.121 0.000 1.084 220 R HN 0.241 nan 8.270 nan 0.000 0.487 221 T N 1.416 115.872 114.554 -0.164 0.000 2.928 221 T HA -0.009 4.335 4.350 -0.009 0.000 0.305 221 T C 1.163 175.661 174.700 -0.336 0.000 1.035 221 T CA -0.491 61.464 62.100 -0.242 0.000 1.145 221 T CB 0.492 69.128 68.868 -0.386 0.000 0.963 221 T HN 0.464 nan 8.240 nan 0.000 0.545 222 L N 4.716 125.700 121.223 -0.399 0.000 2.007 222 L HA 0.371 4.706 4.340 -0.009 0.000 0.205 222 L C 0.567 176.990 176.870 -0.745 0.000 1.073 222 L CA 1.586 56.044 54.840 -0.638 0.000 0.744 222 L CB -0.378 41.172 42.059 -0.847 0.000 0.898 222 L HN 0.818 nan 8.230 nan 0.000 0.435 223 F N 1.379 121.188 119.950 -0.236 0.000 2.449 223 F HA 0.371 4.893 4.527 -0.008 0.000 0.344 223 F C -1.884 173.682 175.800 -0.390 0.000 1.180 223 F CA -1.758 56.121 58.000 -0.202 0.000 1.209 223 F CB 0.511 39.486 39.000 -0.043 0.000 1.440 223 F HN 0.054 nan 8.300 nan 0.000 0.526 224 P HA 0.071 nan 4.420 nan 0.000 0.225 224 P C 0.646 177.762 177.300 -0.306 0.000 1.768 224 P CA 0.237 62.750 63.100 -0.979 0.000 0.943 224 P CB -0.035 31.184 31.700 -0.801 0.000 1.936 225 G N 0.818 109.651 108.800 0.055 0.000 2.491 225 G HA2 0.183 4.138 3.960 -0.009 0.000 0.238 225 G HA3 0.183 4.138 3.960 -0.009 0.000 0.238 225 G C 1.134 176.254 174.900 0.367 0.000 1.277 225 G CA -0.078 45.158 45.100 0.227 0.000 0.851 225 G HN 0.293 nan 8.290 nan 0.000 0.573 226 T N -1.650 113.039 114.554 0.226 0.000 3.051 226 T HA 0.179 4.524 4.350 -0.009 0.000 0.255 226 T C 0.474 175.254 174.700 0.134 0.000 1.085 226 T CA 0.976 63.195 62.100 0.198 0.000 1.109 226 T CB -0.095 68.848 68.868 0.125 0.000 0.921 226 T HN 0.701 nan 8.240 nan 0.000 0.488 227 D N -1.217 119.255 120.400 0.120 0.000 2.812 227 D HA 0.305 4.940 4.640 -0.009 0.000 0.318 227 D C 0.270 176.661 176.300 0.153 0.000 1.234 227 D CA -0.864 53.170 54.000 0.057 0.000 0.989 227 D CB 0.179 40.974 40.800 -0.007 0.000 1.442 227 D HN -0.193 nan 8.370 nan 0.000 0.537 228 H N -0.502 118.582 119.070 0.022 0.000 2.389 228 H HA 0.039 4.589 4.556 -0.009 0.000 0.299 228 H C 1.712 177.052 175.328 0.020 0.000 1.081 228 H CA 0.890 56.941 56.048 0.005 0.000 1.345 228 H CB -0.123 29.621 29.762 -0.031 0.000 1.393 228 H HN 0.317 nan 8.280 nan 0.000 0.520 229 I N 0.499 121.159 120.570 0.150 0.000 2.252 229 I HA -0.183 3.981 4.170 -0.009 0.000 0.245 229 I C 2.162 178.358 176.117 0.133 0.000 1.102 229 I CA 1.222 62.599 61.300 0.129 0.000 1.385 229 I CB -0.969 37.081 38.000 0.084 0.000 1.064 229 I HN 0.167 nan 8.210 nan 0.000 0.414 230 D N 0.320 120.788 120.400 0.113 0.000 2.123 230 D HA -0.216 4.419 4.640 -0.009 0.000 0.200 230 D C 2.142 178.502 176.300 0.100 0.000 0.976 230 D CA 1.037 55.097 54.000 0.100 0.000 0.831 230 D CB 0.141 41.000 40.800 0.099 0.000 0.974 230 D HN 0.114 nan 8.370 nan 0.000 0.469 231 Q N 0.073 119.948 119.800 0.125 0.000 2.014 231 Q HA -0.148 4.187 4.340 -0.009 0.000 0.207 231 Q C 2.138 178.146 176.000 0.012 0.000 0.993 231 Q CA 1.504 57.372 55.803 0.108 0.000 0.850 231 Q CB -0.888 27.941 28.738 0.151 0.000 0.916 231 Q HN 0.399 nan 8.270 nan 0.000 0.417 232 L N 0.654 121.895 121.223 0.030 0.000 2.042 232 L HA -0.181 4.154 4.340 -0.009 0.000 0.210 232 L C 2.215 179.095 176.870 0.017 0.000 1.076 232 L CA 2.191 57.040 54.840 0.015 0.000 0.749 232 L CB -0.680 41.459 42.059 0.133 0.000 0.893 232 L HN 0.283 nan 8.230 nan 0.000 0.432 233 K N -0.473 119.961 120.400 0.055 0.000 1.988 233 K HA -0.234 4.080 4.320 -0.009 0.000 0.221 233 K C 2.084 178.692 176.600 0.014 0.000 1.053 233 K CA 2.506 58.820 56.287 0.045 0.000 0.959 233 K CB -0.474 32.064 32.500 0.064 0.000 0.728 233 K HN 0.389 nan 8.250 nan 0.000 0.447 234 L N 0.782 122.015 121.223 0.018 0.000 2.034 234 L HA -0.287 4.048 4.340 -0.009 0.000 0.217 234 L C 2.563 179.359 176.870 -0.123 0.000 1.077 234 L CA 1.651 56.519 54.840 0.047 0.000 0.769 234 L CB -0.689 41.451 42.059 0.134 0.000 0.890 234 L HN 0.352 nan 8.230 nan 0.000 0.435 235 I N -0.154 120.132 120.570 -0.473 0.000 2.127 235 I HA -0.336 3.829 4.170 -0.009 0.000 0.241 235 I C 2.350 178.352 176.117 -0.192 0.000 1.075 235 I CA 1.572 62.391 61.300 -0.802 0.000 1.334 235 I CB -0.297 37.384 38.000 -0.531 0.000 1.040 235 I HN 0.222 nan 8.210 nan 0.000 0.405 236 L N -0.114 121.079 121.223 -0.051 0.000 2.465 236 L HA -0.092 4.243 4.340 -0.009 0.000 0.224 236 L C 2.498 179.410 176.870 0.070 0.000 1.145 236 L CA 0.514 55.384 54.840 0.049 0.000 0.834 236 L CB -0.508 41.581 42.059 0.049 0.000 0.944 236 L HN 0.136 nan 8.230 nan 0.000 0.451 237 R N 0.131 120.669 120.500 0.064 0.000 2.092 237 R HA -0.150 4.185 4.340 -0.009 0.000 0.231 237 R C 2.074 178.441 176.300 0.112 0.000 1.119 237 R CA 1.256 57.403 56.100 0.079 0.000 0.970 237 R CB -0.100 30.246 30.300 0.077 0.000 0.864 237 R HN 0.214 nan 8.270 nan 0.000 0.440 238 L N -0.585 120.743 121.223 0.175 0.000 2.145 238 L HA 0.036 4.371 4.340 -0.009 0.000 0.201 238 L C 1.685 178.729 176.870 0.290 0.000 1.075 238 L CA 1.172 56.135 54.840 0.205 0.000 0.773 238 L CB 0.168 42.396 42.059 0.281 0.000 0.936 238 L HN 0.080 nan 8.230 nan 0.000 0.451 239 V N -2.189 117.906 119.914 0.302 0.000 3.650 239 V HA 0.576 4.691 4.120 -0.009 0.000 0.271 239 V C 0.988 177.210 176.094 0.214 0.000 1.281 239 V CA 0.167 62.667 62.300 0.334 0.000 1.120 239 V CB -1.192 30.876 31.823 0.408 0.000 0.856 239 V HN 0.623 nan 8.190 nan 0.000 0.443 240 G N 1.265 110.160 108.800 0.158 0.000 2.814 240 G HA2 -0.089 3.866 3.960 -0.009 0.000 0.677 240 G HA3 -0.089 3.866 3.960 -0.009 0.000 0.677 240 G C -0.162 174.793 174.900 0.093 0.000 1.429 240 G CA -0.139 45.025 45.100 0.107 0.000 0.868 240 G HN 1.492 nan 8.290 nan 0.000 0.553 241 T N -0.001 114.585 114.554 0.054 0.000 2.904 241 T HA 0.677 5.021 4.350 -0.009 0.000 0.290 241 T C -1.772 172.942 174.700 0.023 0.000 1.018 241 T CA -0.672 61.446 62.100 0.030 0.000 1.075 241 T CB 1.665 70.525 68.868 -0.013 0.000 0.986 241 T HN 0.717 nan 8.240 nan 0.000 0.523 242 P HA 0.297 nan 4.420 nan 0.000 0.271 242 P C 0.569 177.846 177.300 -0.038 0.000 1.216 242 P CA -0.177 62.913 63.100 -0.017 0.000 0.771 242 P CB 0.398 32.048 31.700 -0.084 0.000 0.864 243 G N 1.331 110.121 108.800 -0.018 0.000 2.588 243 G HA2 0.333 4.288 3.960 -0.009 0.000 0.278 243 G HA3 0.333 4.288 3.960 -0.009 0.000 0.278 243 G C 1.191 176.068 174.900 -0.038 0.000 1.307 243 G CA -0.064 45.022 45.100 -0.023 0.000 1.016 243 G HN 0.475 nan 8.290 nan 0.000 0.503 244 A N -0.963 121.838 122.820 -0.032 0.000 1.986 244 A HA -0.142 4.172 4.320 -0.009 0.000 0.220 244 A C 2.108 179.672 177.584 -0.034 0.000 1.171 244 A CA 2.368 54.383 52.037 -0.036 0.000 0.640 244 A CB -0.552 18.433 19.000 -0.025 0.000 0.811 244 A HN 0.834 nan 8.150 nan 0.000 0.451 245 E N -0.696 119.491 120.200 -0.021 0.000 2.028 245 E HA -0.146 4.199 4.350 -0.009 0.000 0.190 245 E C 1.926 178.517 176.600 -0.014 0.000 0.984 245 E CA 1.238 57.632 56.400 -0.011 0.000 0.800 245 E CB -0.336 29.366 29.700 0.003 0.000 0.758 245 E HN 0.399 nan 8.360 nan 0.000 0.448 246 L N 0.929 122.144 121.223 -0.014 0.000 2.056 246 L HA -0.040 4.295 4.340 -0.009 0.000 0.207 246 L C 2.283 179.107 176.870 -0.077 0.000 1.078 246 L CA 1.354 56.185 54.840 -0.016 0.000 0.749 246 L CB -0.523 41.544 42.059 0.014 0.000 0.901 246 L HN 0.302 nan 8.230 nan 0.000 0.433 247 L N 0.132 121.289 121.223 -0.110 0.000 2.051 247 L HA -0.298 4.037 4.340 -0.009 0.000 0.214 247 L C 2.508 179.302 176.870 -0.126 0.000 1.076 247 L CA 2.350 57.093 54.840 -0.162 0.000 0.758 247 L CB -0.526 41.453 42.059 -0.134 0.000 0.890 247 L HN 0.466 nan 8.230 nan 0.000 0.433 248 K N -0.730 119.625 120.400 -0.075 0.000 2.525 248 K HA -0.089 4.226 4.320 -0.009 0.000 0.192 248 K C 1.602 178.179 176.600 -0.037 0.000 1.029 248 K CA 0.786 57.041 56.287 -0.054 0.000 1.029 248 K CB 0.036 32.514 32.500 -0.036 0.000 0.814 248 K HN 0.205 nan 8.250 nan 0.000 0.503 249 K N 0.762 121.141 120.400 -0.035 0.000 2.356 249 K HA 0.191 4.506 4.320 -0.009 0.000 0.195 249 K C 0.176 176.777 176.600 0.001 0.000 1.037 249 K CA 0.124 56.412 56.287 0.002 0.000 1.014 249 K CB 0.261 32.782 32.500 0.035 0.000 0.815 249 K HN 0.167 nan 8.250 nan 0.000 0.507 250 I N 2.913 123.438 120.570 -0.075 0.000 2.349 250 I HA -0.066 4.099 4.170 -0.009 0.000 0.302 250 I C 1.189 177.268 176.117 -0.064 0.000 1.180 250 I CA -0.139 61.095 61.300 -0.111 0.000 1.405 250 I CB 0.322 38.084 38.000 -0.397 0.000 1.474 250 I HN 0.146 nan 8.210 nan 0.000 0.632 251 S N 1.980 117.680 115.700 -0.000 0.000 2.419 251 S HA -0.135 4.330 4.470 -0.009 0.000 0.233 251 S C 1.211 175.811 174.600 0.000 0.000 1.016 251 S CA 0.193 58.395 58.200 0.004 0.000 0.974 251 S CB -0.159 63.057 63.200 0.027 0.000 0.786 251 S HN 0.601 nan 8.310 nan 0.000 0.492 252 S N 1.375 117.082 115.700 0.011 0.000 2.498 252 S HA 0.119 4.584 4.470 -0.009 0.000 0.281 252 S C 0.970 175.561 174.600 -0.016 0.000 1.265 252 S CA -0.477 57.730 58.200 0.011 0.000 1.071 252 S CB 0.681 63.910 63.200 0.048 0.000 0.894 252 S HN 0.559 nan 8.310 nan 0.000 0.491 253 E N 3.341 123.535 120.200 -0.011 0.000 2.072 253 E HA -0.117 4.227 4.350 -0.009 0.000 0.190 253 E C 1.958 178.554 176.600 -0.007 0.000 0.982 253 E CA 1.353 57.742 56.400 -0.018 0.000 0.803 253 E CB -0.125 29.569 29.700 -0.012 0.000 0.755 253 E HN 0.878 nan 8.360 nan 0.000 0.453 254 S N 0.275 115.980 115.700 0.009 0.000 2.402 254 S HA -0.044 4.420 4.470 -0.009 0.000 0.229 254 S C 2.115 176.747 174.600 0.053 0.000 1.021 254 S CA 0.840 59.055 58.200 0.027 0.000 0.974 254 S CB -0.028 63.185 63.200 0.022 0.000 0.800 254 S HN 0.326 nan 8.310 nan 0.000 0.484 255 A N 1.864 124.710 122.820 0.044 0.000 1.970 255 A HA 0.160 4.475 4.320 -0.009 0.000 0.216 255 A C 2.293 179.842 177.584 -0.058 0.000 1.170 255 A CA 1.044 53.123 52.037 0.069 0.000 0.645 255 A CB -0.550 18.520 19.000 0.117 0.000 0.816 255 A HN 0.532 nan 8.150 nan 0.000 0.447 256 R N -0.062 120.369 120.500 -0.115 0.000 2.093 256 R HA -0.044 4.291 4.340 -0.009 0.000 0.224 256 R C 1.732 177.965 176.300 -0.111 0.000 1.101 256 R CA 1.502 57.492 56.100 -0.184 0.000 0.979 256 R CB -0.319 29.889 30.300 -0.153 0.000 0.877 256 R HN 0.693 nan 8.270 nan 0.000 0.441 257 N N -0.762 117.917 118.700 -0.036 0.000 2.244 257 N HA -0.204 4.531 4.740 -0.009 0.000 0.183 257 N C 1.424 176.947 175.510 0.022 0.000 1.016 257 N CA 0.988 54.032 53.050 -0.010 0.000 0.866 257 N CB -0.135 38.360 38.487 0.014 0.000 0.980 257 N HN 0.199 nan 8.380 nan 0.000 0.430 258 Y N 1.895 122.165 120.300 -0.051 0.000 2.114 258 Y HA -0.148 4.396 4.550 -0.009 0.000 0.284 258 Y C 1.956 177.831 175.900 -0.040 0.000 1.143 258 Y CA 1.192 59.277 58.100 -0.026 0.000 1.135 258 Y CB -0.314 38.150 38.460 0.007 0.000 0.980 258 Y HN -0.056 nan 8.280 nan 0.000 0.499 259 I N 0.897 121.299 120.570 -0.281 0.000 2.163 259 I HA -0.338 3.827 4.170 -0.009 0.000 0.243 259 I C 2.461 178.409 176.117 -0.282 0.000 1.085 259 I CA 1.561 62.646 61.300 -0.359 0.000 1.347 259 I CB -1.650 36.142 38.000 -0.346 0.000 1.044 259 I HN 0.356 nan 8.210 nan 0.000 0.408 260 Q N 0.338 120.016 119.800 -0.203 0.000 2.308 260 Q HA -0.192 4.143 4.340 -0.009 0.000 0.209 260 Q C 2.135 178.055 176.000 -0.134 0.000 0.985 260 Q CA 1.961 57.677 55.803 -0.146 0.000 0.881 260 Q CB -0.038 28.637 28.738 -0.107 0.000 0.917 260 Q HN 0.652 nan 8.270 nan 0.000 0.443 261 S N -1.415 114.186 115.700 -0.166 0.000 2.558 261 S HA 0.127 4.592 4.470 -0.009 0.000 0.217 261 S C 0.524 175.026 174.600 -0.163 0.000 0.975 261 S CA -0.322 57.798 58.200 -0.134 0.000 0.912 261 S CB 0.076 63.219 63.200 -0.095 0.000 0.776 261 S HN 0.161 nan 8.310 nan 0.000 0.526 262 L N 2.219 123.304 121.223 -0.229 0.000 2.439 262 L HA 0.330 4.665 4.340 -0.009 0.000 0.261 262 L C 0.339 177.144 176.870 -0.109 0.000 1.153 262 L CA -0.708 54.015 54.840 -0.196 0.000 0.808 262 L CB 0.439 42.346 42.059 -0.254 0.000 1.126 262 L HN 0.022 nan 8.230 nan 0.000 0.460 263 T N 1.848 116.360 114.554 -0.070 0.000 2.871 263 T HA -0.006 4.339 4.350 -0.009 0.000 0.296 263 T C 0.129 174.805 174.700 -0.039 0.000 0.998 263 T CA -0.299 61.775 62.100 -0.042 0.000 1.162 263 T CB 0.021 68.876 68.868 -0.022 0.000 0.947 263 T HN 0.418 nan 8.240 nan 0.000 0.536 264 Q N 2.920 122.701 119.800 -0.032 0.000 2.286 264 Q HA 0.125 4.459 4.340 -0.009 0.000 0.290 264 Q C -0.146 175.850 176.000 -0.006 0.000 1.049 264 Q CA 0.401 56.191 55.803 -0.022 0.000 0.923 264 Q CB 0.320 29.047 28.738 -0.019 0.000 1.183 264 Q HN 0.493 nan 8.270 nan 0.000 0.383 265 M N 4.101 123.704 119.600 0.005 0.000 2.395 265 M HA 0.442 4.917 4.480 -0.009 0.000 0.307 265 M C -2.425 173.896 176.300 0.034 0.000 1.091 265 M CA -2.348 52.965 55.300 0.022 0.000 0.919 265 M CB 1.620 34.239 32.600 0.031 0.000 1.662 265 M HN 0.340 nan 8.290 nan 0.000 0.440 266 P HA 0.258 nan 4.420 nan 0.000 0.282 266 P C -0.658 176.686 177.300 0.074 0.000 1.249 266 P CA -0.492 62.636 63.100 0.047 0.000 0.806 266 P CB 1.215 32.937 31.700 0.037 0.000 0.984 267 K N 2.692 123.143 120.400 0.085 0.000 2.485 267 K HA 0.107 4.422 4.320 -0.009 0.000 0.277 267 K C 0.034 176.711 176.600 0.128 0.000 0.990 267 K CA 0.114 56.477 56.287 0.126 0.000 0.994 267 K CB 0.106 32.667 32.500 0.102 0.000 0.906 267 K HN 0.499 nan 8.250 nan 0.000 0.488 268 M N 3.266 122.983 119.600 0.193 0.000 2.277 268 M HA 0.061 4.535 4.480 -0.009 0.000 0.350 268 M C 0.186 176.644 176.300 0.264 0.000 1.180 268 M CA -0.574 54.835 55.300 0.181 0.000 1.103 268 M CB 1.019 33.703 32.600 0.140 0.000 1.577 268 M HN 0.509 nan 8.290 nan 0.000 0.459 269 N N 2.297 121.101 118.700 0.173 0.000 2.431 269 N HA 0.021 4.756 4.740 -0.009 0.000 0.265 269 N C 0.028 175.716 175.510 0.298 0.000 1.184 269 N CA 0.237 53.387 53.050 0.167 0.000 0.943 269 N CB 0.323 38.862 38.487 0.086 0.000 1.080 269 N HN 0.454 nan 8.380 nan 0.000 0.477 270 F N 2.321 122.313 119.950 0.068 0.000 2.365 270 F HA 0.017 4.538 4.527 -0.009 0.000 0.300 270 F C 2.201 178.087 175.800 0.143 0.000 1.090 270 F CA 0.538 58.619 58.000 0.136 0.000 1.408 270 F CB -1.271 37.910 39.000 0.303 0.000 1.060 270 F HN 0.671 nan 8.300 nan 0.000 0.534 271 A N 0.257 123.239 122.820 0.270 0.000 1.969 271 A HA -0.174 4.141 4.320 -0.009 0.000 0.218 271 A C 2.071 179.717 177.584 0.103 0.000 1.169 271 A CA 1.613 53.751 52.037 0.169 0.000 0.635 271 A CB -0.611 18.451 19.000 0.104 0.000 0.810 271 A HN 0.276 nan 8.150 nan 0.000 0.445 272 N N -0.284 118.460 118.700 0.074 0.000 2.457 272 N HA -0.029 4.706 4.740 -0.009 0.000 0.180 272 N C 1.432 176.904 175.510 -0.063 0.000 1.050 272 N CA 1.202 54.258 53.050 0.011 0.000 0.906 272 N CB 0.011 38.506 38.487 0.012 0.000 0.968 272 N HN 0.318 nan 8.380 nan 0.000 0.445 273 V N -0.529 119.304 119.914 -0.135 0.000 2.575 273 V HA 0.085 4.200 4.120 -0.009 0.000 0.242 273 V C 0.368 176.162 176.094 -0.501 0.000 1.045 273 V CA 0.798 62.848 62.300 -0.417 0.000 1.065 273 V CB -0.214 31.149 31.823 -0.766 0.000 0.717 273 V HN 0.051 nan 8.190 nan 0.000 0.467 274 F N 0.838 120.749 119.950 -0.065 0.000 2.508 274 F HA 0.459 4.981 4.527 -0.008 0.000 0.329 274 F C 0.339 176.118 175.800 -0.036 0.000 1.198 274 F CA -0.273 57.684 58.000 -0.072 0.000 1.268 274 F CB -0.238 38.713 39.000 -0.082 0.000 1.584 274 F HN -0.014 nan 8.300 nan 0.000 0.570 275 I N 1.795 122.399 120.570 0.056 0.000 2.587 275 I HA 0.161 4.325 4.170 -0.009 0.000 0.284 275 I C 1.259 177.404 176.117 0.048 0.000 1.134 275 I CA 0.548 61.869 61.300 0.036 0.000 1.410 275 I CB 0.183 38.180 38.000 -0.004 0.000 1.392 275 I HN 0.759 nan 8.210 nan 0.000 0.545 276 G N 4.382 113.211 108.800 0.048 0.000 2.136 276 G HA2 -0.153 3.802 3.960 -0.009 0.000 0.242 276 G HA3 -0.153 3.802 3.960 -0.009 0.000 0.242 276 G C 0.155 175.083 174.900 0.047 0.000 0.989 276 G CA -0.054 45.070 45.100 0.040 0.000 0.682 276 G HN 0.943 nan 8.290 nan 0.000 0.522 277 A N -0.355 122.500 122.820 0.060 0.000 2.295 277 A HA 0.713 5.028 4.320 -0.009 0.000 0.318 277 A C 0.570 178.173 177.584 0.033 0.000 1.134 277 A CA -0.033 52.030 52.037 0.044 0.000 0.827 277 A CB 0.571 19.593 19.000 0.037 0.000 1.136 277 A HN 0.759 nan 8.150 nan 0.000 0.493 278 N N 1.830 120.551 118.700 0.036 0.000 2.365 278 N HA 0.002 4.737 4.740 -0.009 0.000 0.265 278 N C -1.449 174.067 175.510 0.010 0.000 1.288 278 N CA -1.319 51.764 53.050 0.056 0.000 0.869 278 N CB 0.797 39.377 38.487 0.156 0.000 1.071 278 N HN 0.296 nan 8.380 nan 0.000 0.480 279 P HA -0.125 nan 4.420 nan 0.000 0.225 279 P C 1.440 178.742 177.300 0.005 0.000 1.148 279 P CA 0.940 64.050 63.100 0.017 0.000 0.779 279 P CB 0.345 32.061 31.700 0.028 0.000 0.780 280 L N -0.996 120.244 121.223 0.028 0.000 2.217 280 L HA -0.043 4.292 4.340 -0.009 0.000 0.211 280 L C 2.613 179.376 176.870 -0.178 0.000 1.107 280 L CA 1.138 56.022 54.840 0.072 0.000 0.783 280 L CB -0.790 41.388 42.059 0.197 0.000 0.919 280 L HN -0.035 nan 8.230 nan 0.000 0.442 281 A N -0.404 122.139 122.820 -0.460 0.000 1.898 281 A HA -0.068 4.246 4.320 -0.009 0.000 0.214 281 A C 2.279 179.551 177.584 -0.520 0.000 1.183 281 A CA 0.993 52.450 52.037 -0.965 0.000 0.622 281 A CB -0.551 17.937 19.000 -0.852 0.000 0.824 281 A HN 0.127 nan 8.150 nan 0.000 0.444 282 V N 0.739 120.490 119.914 -0.272 0.000 2.255 282 V HA -0.305 3.810 4.120 -0.009 0.000 0.247 282 V C 2.340 178.388 176.094 -0.076 0.000 1.051 282 V CA 2.595 64.822 62.300 -0.122 0.000 1.018 282 V CB -0.928 30.923 31.823 0.047 0.000 0.641 282 V HN 0.723 nan 8.190 nan 0.000 0.445 283 D N -0.354 120.010 120.400 -0.060 0.000 2.123 283 D HA -0.211 4.424 4.640 -0.009 0.000 0.196 283 D C 1.957 178.201 176.300 -0.092 0.000 0.992 283 D CA 1.372 55.361 54.000 -0.017 0.000 0.833 283 D CB -0.130 40.728 40.800 0.096 0.000 0.954 283 D HN 0.283 nan 8.370 nan 0.000 0.455 284 L N 0.187 121.227 121.223 -0.305 0.000 2.017 284 L HA -0.059 4.276 4.340 -0.009 0.000 0.208 284 L C 2.135 178.838 176.870 -0.279 0.000 1.073 284 L CA 1.458 55.969 54.840 -0.548 0.000 0.745 284 L CB -0.693 40.885 42.059 -0.802 0.000 0.894 284 L HN 0.212 nan 8.230 nan 0.000 0.432 285 L N -0.436 120.635 121.223 -0.253 0.000 2.021 285 L HA -0.269 4.066 4.340 -0.009 0.000 0.215 285 L C 2.636 179.556 176.870 0.083 0.000 1.074 285 L CA 1.649 56.414 54.840 -0.125 0.000 0.760 285 L CB -0.700 41.213 42.059 -0.243 0.000 0.889 285 L HN 0.377 nan 8.230 nan 0.000 0.433 286 E N 0.056 120.254 120.200 -0.003 0.000 2.209 286 E HA -0.245 4.099 4.350 -0.009 0.000 0.196 286 E C 1.984 178.519 176.600 -0.108 0.000 0.993 286 E CA 1.210 57.447 56.400 -0.273 0.000 0.819 286 E CB -0.080 29.384 29.700 -0.394 0.000 0.745 286 E HN 0.531 nan 8.360 nan 0.000 0.477 287 K N -0.620 119.748 120.400 -0.054 0.000 2.400 287 K HA 0.159 4.473 4.320 -0.009 0.000 0.194 287 K C 1.910 178.533 176.600 0.038 0.000 1.033 287 K CA 0.256 56.541 56.287 -0.004 0.000 1.021 287 K CB 0.290 32.792 32.500 0.003 0.000 0.808 287 K HN 0.044 nan 8.250 nan 0.000 0.505 288 M N -0.172 119.444 119.600 0.026 0.000 2.800 288 M HA 0.108 4.582 4.480 -0.009 0.000 0.257 288 M C 0.633 176.985 176.300 0.086 0.000 1.309 288 M CA 0.546 55.877 55.300 0.050 0.000 1.202 288 M CB 0.532 33.123 32.600 -0.016 0.000 1.273 288 M HN -0.046 nan 8.290 nan 0.000 0.528 289 L N 1.699 122.937 121.223 0.025 0.000 2.955 289 L HA 0.180 4.515 4.340 -0.009 0.000 0.238 289 L C -0.574 176.468 176.870 0.286 0.000 1.359 289 L CA -0.525 54.276 54.840 -0.065 0.000 1.214 289 L CB -0.694 41.336 42.059 -0.048 0.000 1.600 289 L HN -0.032 nan 8.230 nan 0.000 0.442 290 V N 0.719 120.851 119.914 0.364 0.000 2.439 290 V HA 0.051 4.166 4.120 -0.009 0.000 0.282 290 V C 1.016 177.383 176.094 0.455 0.000 1.039 290 V CA -0.404 62.100 62.300 0.341 0.000 0.913 290 V CB 2.372 34.316 31.823 0.201 0.000 0.983 290 V HN 0.318 nan 8.190 nan 0.000 0.460 291 L N 2.771 124.210 121.223 0.360 0.000 2.179 291 L HA 0.147 4.482 4.340 -0.009 0.000 0.208 291 L C 1.042 178.024 176.870 0.187 0.000 1.096 291 L CA 1.391 56.387 54.840 0.259 0.000 0.779 291 L CB -0.275 41.932 42.059 0.246 0.000 0.922 291 L HN 0.761 nan 8.230 nan 0.000 0.443 292 D N -1.545 118.962 120.400 0.178 0.000 2.380 292 D HA 0.063 4.697 4.640 -0.009 0.000 0.230 292 D C 1.278 177.657 176.300 0.132 0.000 1.154 292 D CA 0.446 54.532 54.000 0.143 0.000 0.859 292 D CB 1.176 42.043 40.800 0.111 0.000 1.045 292 D HN 0.225 nan 8.370 nan 0.000 0.495 293 S N 2.464 118.234 115.700 0.117 0.000 2.500 293 S HA -0.152 4.313 4.470 -0.009 0.000 0.239 293 S C 1.149 175.801 174.600 0.086 0.000 0.989 293 S CA 0.417 58.678 58.200 0.102 0.000 0.951 293 S CB 0.089 63.333 63.200 0.073 0.000 0.759 293 S HN 0.404 nan 8.310 nan 0.000 0.523 294 D N 1.926 122.376 120.400 0.084 0.000 2.264 294 D HA 0.042 4.677 4.640 -0.009 0.000 0.208 294 D C 1.596 177.938 176.300 0.069 0.000 0.966 294 D CA 0.989 55.031 54.000 0.070 0.000 0.864 294 D CB -0.033 40.805 40.800 0.064 0.000 0.933 294 D HN 0.555 nan 8.370 nan 0.000 0.499 295 K N -0.358 120.091 120.400 0.081 0.000 2.360 295 K HA 0.145 4.459 4.320 -0.009 0.000 0.196 295 K C 0.778 177.433 176.600 0.091 0.000 1.049 295 K CA -0.342 55.992 56.287 0.079 0.000 1.049 295 K CB 0.959 33.504 32.500 0.074 0.000 0.881 295 K HN -0.125 nan 8.250 nan 0.000 0.542 296 R N 2.075 122.641 120.500 0.111 0.000 2.522 296 R HA 0.072 4.407 4.340 -0.009 0.000 0.284 296 R C -0.034 176.327 176.300 0.102 0.000 1.032 296 R CA -0.007 56.170 56.100 0.128 0.000 1.049 296 R CB 0.204 30.604 30.300 0.165 0.000 0.956 296 R HN 0.118 nan 8.270 nan 0.000 0.422 297 I N 3.355 123.983 120.570 0.095 0.000 2.880 297 I HA -0.128 4.036 4.170 -0.009 0.000 0.296 297 I C 0.860 177.034 176.117 0.095 0.000 1.220 297 I CA 0.855 62.208 61.300 0.090 0.000 1.435 297 I CB 0.716 38.766 38.000 0.083 0.000 1.339 297 I HN 0.782 nan 8.210 nan 0.000 0.583 298 T N 3.595 118.203 114.554 0.091 0.000 2.862 298 T HA 0.464 4.809 4.350 -0.009 0.000 0.276 298 T C 1.055 175.810 174.700 0.092 0.000 0.974 298 T CA -0.171 61.988 62.100 0.098 0.000 0.966 298 T CB 1.604 70.525 68.868 0.089 0.000 1.072 298 T HN 0.692 nan 8.240 nan 0.000 0.538 299 A N 1.014 123.894 122.820 0.100 0.000 1.883 299 A HA 0.150 4.464 4.320 -0.009 0.000 0.217 299 A C 2.677 180.267 177.584 0.011 0.000 1.186 299 A CA 2.095 54.145 52.037 0.020 0.000 0.624 299 A CB -1.637 17.329 19.000 -0.055 0.000 0.822 299 A HN 1.299 nan 8.150 nan 0.000 0.444 300 A N -0.976 121.870 122.820 0.044 0.000 1.902 300 A HA -0.207 4.107 4.320 -0.009 0.000 0.217 300 A C 2.141 179.764 177.584 0.065 0.000 1.181 300 A CA 1.719 53.789 52.037 0.056 0.000 0.623 300 A CB -0.553 18.491 19.000 0.072 0.000 0.818 300 A HN 0.668 nan 8.150 nan 0.000 0.443 301 Q N -0.784 119.062 119.800 0.076 0.000 2.079 301 Q HA -0.055 4.280 4.340 -0.009 0.000 0.200 301 Q C 2.437 178.510 176.000 0.122 0.000 0.974 301 Q CA 1.275 57.133 55.803 0.091 0.000 0.840 301 Q CB -0.371 28.424 28.738 0.095 0.000 0.898 301 Q HN 0.675 nan 8.270 nan 0.000 0.430 302 A N 0.830 123.726 122.820 0.127 0.000 1.978 302 A HA -0.161 4.154 4.320 -0.009 0.000 0.220 302 A C 2.015 179.765 177.584 0.276 0.000 1.170 302 A CA 1.073 53.231 52.037 0.202 0.000 0.636 302 A CB -0.637 18.447 19.000 0.141 0.000 0.810 302 A HN 0.304 nan 8.150 nan 0.000 0.448 303 L N -1.133 120.137 121.223 0.079 0.000 2.201 303 L HA -0.137 4.197 4.340 -0.009 0.000 0.212 303 L C 2.690 179.452 176.870 -0.181 0.000 1.105 303 L CA 0.860 55.706 54.840 0.009 0.000 0.775 303 L CB -0.266 41.791 42.059 -0.003 0.000 0.913 303 L HN 0.437 nan 8.230 nan 0.000 0.440 304 A N -2.392 120.320 122.820 -0.180 0.000 2.251 304 A HA -0.033 4.282 4.320 -0.009 0.000 0.209 304 A C 0.962 178.561 177.584 0.025 0.000 1.187 304 A CA -0.112 51.759 52.037 -0.276 0.000 0.823 304 A CB -0.561 18.409 19.000 -0.051 0.000 0.846 304 A HN 0.291 nan 8.150 nan 0.000 0.486 305 H N -0.538 118.590 119.070 0.096 0.000 2.771 305 H HA 0.289 4.839 4.556 -0.009 0.000 0.364 305 H C 1.404 176.790 175.328 0.097 0.000 1.133 305 H CA 0.550 56.668 56.048 0.116 0.000 1.423 305 H CB 1.193 31.048 29.762 0.156 0.000 1.425 305 H HN 0.168 nan 8.280 nan 0.000 0.606 306 A N 4.448 127.166 122.820 -0.170 0.000 2.066 306 A HA -0.190 4.125 4.320 -0.009 0.000 0.218 306 A C 1.974 179.594 177.584 0.059 0.000 1.157 306 A CA 0.622 52.630 52.037 -0.048 0.000 0.670 306 A CB -0.660 18.263 19.000 -0.129 0.000 0.804 306 A HN 0.824 nan 8.150 nan 0.000 0.453 307 Y N -0.014 120.292 120.300 0.010 0.000 2.193 307 Y HA -0.223 4.323 4.550 -0.007 0.000 0.285 307 Y C 0.925 176.622 175.900 -0.338 0.000 1.166 307 Y CA 1.436 59.397 58.100 -0.233 0.000 1.181 307 Y CB -0.417 37.756 38.460 -0.478 0.000 0.976 307 Y HN 0.349 nan 8.280 nan 0.000 0.520 308 F N -1.186 118.856 119.950 0.153 0.000 2.730 308 F HA 0.375 4.896 4.527 -0.010 0.000 0.295 308 F C 1.825 177.645 175.800 0.033 0.000 1.143 308 F CA 0.126 58.177 58.000 0.085 0.000 1.367 308 F CB -0.449 38.684 39.000 0.222 0.000 0.970 308 F HN 0.026 nan 8.300 nan 0.000 0.514 309 A N -0.092 122.781 122.820 0.089 0.000 1.978 309 A HA -0.184 4.131 4.320 -0.009 0.000 0.220 309 A C 2.249 179.795 177.584 -0.063 0.000 1.170 309 A CA 1.350 53.417 52.037 0.050 0.000 0.636 309 A CB -0.248 18.755 19.000 0.005 0.000 0.810 309 A HN 0.288 nan 8.150 nan 0.000 0.448 310 Q N -1.903 117.773 119.800 -0.207 0.000 2.369 310 Q HA -0.085 4.250 4.340 -0.009 0.000 0.206 310 Q C 0.889 176.490 176.000 -0.665 0.000 0.963 310 Q CA 1.329 56.839 55.803 -0.489 0.000 0.894 310 Q CB -0.191 28.072 28.738 -0.792 0.000 0.965 310 Q HN 0.942 nan 8.270 nan 0.000 0.475 311 Y N -2.339 117.852 120.300 -0.181 0.000 2.512 311 Y HA 0.104 4.649 4.550 -0.008 0.000 0.268 311 Y C 0.780 176.430 175.900 -0.417 0.000 1.102 311 Y CA -0.651 57.195 58.100 -0.423 0.000 1.261 311 Y CB 0.186 38.125 38.460 -0.868 0.000 1.250 311 Y HN 0.066 nan 8.280 nan 0.000 0.506 312 H N 2.036 121.000 119.070 -0.178 0.000 3.001 312 H HA 0.164 4.715 4.556 -0.008 0.000 0.334 312 H C -0.965 174.400 175.328 0.063 0.000 1.034 312 H CA 0.233 56.301 56.048 0.032 0.000 1.420 312 H CB 0.379 30.228 29.762 0.145 0.000 1.405 312 H HN 0.123 nan 8.280 nan 0.000 0.593 313 D N 6.449 126.771 120.400 -0.130 0.000 2.319 313 D HA 0.144 4.779 4.640 -0.009 0.000 0.237 313 D C -2.190 174.013 176.300 -0.162 0.000 1.353 313 D CA -1.600 52.275 54.000 -0.208 0.000 0.992 313 D CB 1.293 42.089 40.800 -0.008 0.000 1.368 313 D HN 0.339 nan 8.370 nan 0.000 0.564 314 P HA -0.066 nan 4.420 nan 0.000 0.222 314 P C 0.508 177.824 177.300 0.028 0.000 1.147 314 P CA 0.649 63.731 63.100 -0.030 0.000 0.790 314 P CB 0.601 32.290 31.700 -0.018 0.000 0.780 315 D N -0.597 119.800 120.400 -0.004 0.000 2.363 315 D HA -0.060 4.574 4.640 -0.009 0.000 0.220 315 D C 0.662 176.986 176.300 0.040 0.000 0.994 315 D CA 1.030 55.042 54.000 0.020 0.000 0.890 315 D CB -0.288 40.514 40.800 0.004 0.000 0.906 315 D HN 0.147 nan 8.370 nan 0.000 0.530 316 D N 0.097 120.533 120.400 0.060 0.000 2.819 316 D HA 0.063 4.697 4.640 -0.009 0.000 0.326 316 D C -0.746 175.626 176.300 0.121 0.000 1.408 316 D CA -0.129 53.917 54.000 0.077 0.000 0.811 316 D CB 0.009 40.853 40.800 0.074 0.000 1.148 316 D HN -0.071 nan 8.370 nan 0.000 0.457 317 E N 1.411 121.694 120.200 0.137 0.000 3.167 317 E HA 0.259 4.604 4.350 -0.009 0.000 0.212 317 E C -2.392 174.309 176.600 0.168 0.000 1.143 317 E CA -1.724 54.776 56.400 0.166 0.000 1.002 317 E CB 1.424 31.242 29.700 0.198 0.000 1.315 317 E HN 0.194 nan 8.360 nan 0.000 0.422 318 P HA 0.029 nan 4.420 nan 0.000 0.274 318 P C -0.180 177.306 177.300 0.311 0.000 1.231 318 P CA -0.414 62.818 63.100 0.218 0.000 0.790 318 P CB 0.949 32.760 31.700 0.184 0.000 0.951 319 V N -1.337 118.720 119.914 0.239 0.000 3.093 319 V HA 0.872 4.987 4.120 -0.009 0.000 0.320 319 V C -0.070 176.121 176.094 0.161 0.000 1.093 319 V CA -1.381 61.026 62.300 0.178 0.000 1.016 319 V CB 1.012 32.879 31.823 0.074 0.000 1.096 319 V HN 0.663 nan 8.190 nan 0.000 0.452 320 A N 1.385 124.103 122.820 -0.169 0.000 2.354 320 A HA 0.497 4.811 4.320 -0.009 0.000 0.269 320 A C 0.088 177.690 177.584 0.030 0.000 1.109 320 A CA -0.460 51.393 52.037 -0.307 0.000 0.800 320 A CB -0.202 18.321 19.000 -0.796 0.000 1.045 320 A HN 0.974 nan 8.150 nan 0.000 0.489 321 D N 1.921 122.399 120.400 0.130 0.000 2.364 321 D HA 0.213 4.847 4.640 -0.009 0.000 0.236 321 D C -2.124 174.347 176.300 0.286 0.000 1.221 321 D CA -0.379 53.726 54.000 0.174 0.000 0.891 321 D CB 0.029 40.908 40.800 0.131 0.000 1.190 321 D HN 0.328 nan 8.370 nan 0.000 0.449 322 P HA 0.002 nan 4.420 nan 0.000 0.271 322 P C -0.831 176.573 177.300 0.174 0.000 1.220 322 P CA -0.070 63.120 63.100 0.149 0.000 0.768 322 P CB 0.084 31.841 31.700 0.096 0.000 0.848 323 Y N 3.166 123.361 120.300 -0.175 0.000 2.342 323 Y HA 0.289 4.834 4.550 -0.008 0.000 0.338 323 Y C -0.305 175.512 175.900 -0.139 0.000 0.965 323 Y CA -1.514 56.351 58.100 -0.393 0.000 1.159 323 Y CB 0.622 38.697 38.460 -0.641 0.000 1.157 323 Y HN 0.259 nan 8.280 nan 0.000 0.486 324 D N 5.414 125.610 120.400 -0.340 0.000 2.365 324 D HA 0.124 4.759 4.640 -0.009 0.000 0.237 324 D C -0.407 175.651 176.300 -0.403 0.000 1.190 324 D CA 0.159 54.011 54.000 -0.246 0.000 0.867 324 D CB 0.800 41.584 40.800 -0.027 0.000 1.050 324 D HN 0.786 nan 8.370 nan 0.000 0.491 325 Q N 1.916 121.460 119.800 -0.427 0.000 2.186 325 Q HA 0.082 4.416 4.340 -0.009 0.000 0.241 325 Q C 1.487 177.276 176.000 -0.351 0.000 0.849 325 Q CA -0.237 55.273 55.803 -0.488 0.000 1.053 325 Q CB 0.482 28.884 28.738 -0.560 0.000 1.146 325 Q HN 0.419 nan 8.270 nan 0.000 0.475 326 S N 1.057 116.685 115.700 -0.120 0.000 2.387 326 S HA -0.250 4.215 4.470 -0.009 0.000 0.230 326 S C 1.743 176.350 174.600 0.012 0.000 1.035 326 S CA 1.491 59.666 58.200 -0.042 0.000 1.014 326 S CB -0.835 62.379 63.200 0.022 0.000 0.836 326 S HN 0.672 nan 8.310 nan 0.000 0.466 327 F N 2.441 122.453 119.950 0.104 0.000 2.307 327 F HA 0.045 4.566 4.527 -0.009 0.000 0.301 327 F C 1.921 177.896 175.800 0.292 0.000 1.076 327 F CA 1.098 59.245 58.000 0.244 0.000 1.383 327 F CB -0.625 38.651 39.000 0.460 0.000 1.055 327 F HN 0.039 nan 8.300 nan 0.000 0.526 328 E N 0.263 120.062 120.200 -0.669 0.000 2.347 328 E HA -0.087 4.258 4.350 -0.009 0.000 0.196 328 E C 1.686 178.224 176.600 -0.104 0.000 1.008 328 E CA 0.816 56.889 56.400 -0.546 0.000 0.852 328 E CB -0.140 29.174 29.700 -0.643 0.000 0.783 328 E HN 0.442 nan 8.360 nan 0.000 0.505 329 S N -0.023 115.653 115.700 -0.040 0.000 2.597 329 S HA 0.146 4.611 4.470 -0.009 0.000 0.224 329 S C 0.348 174.994 174.600 0.077 0.000 0.955 329 S CA -0.182 58.027 58.200 0.016 0.000 0.933 329 S CB 0.241 63.433 63.200 -0.013 0.000 0.788 329 S HN 0.065 nan 8.310 nan 0.000 0.488 330 R N 1.774 122.374 120.500 0.168 0.000 2.368 330 R HA 0.367 4.702 4.340 -0.009 0.000 0.302 330 R C -1.277 175.171 176.300 0.246 0.000 1.002 330 R CA -0.449 55.745 56.100 0.156 0.000 0.929 330 R CB 0.743 31.097 30.300 0.090 0.000 1.073 330 R HN 0.084 nan 8.270 nan 0.000 0.464 331 D N 4.111 124.585 120.400 0.124 0.000 2.441 331 D HA 0.284 4.918 4.640 -0.009 0.000 0.231 331 D C -0.247 176.063 176.300 0.016 0.000 1.073 331 D CA -0.140 53.947 54.000 0.145 0.000 0.850 331 D CB 1.231 42.091 40.800 0.101 0.000 1.062 331 D HN 0.201 nan 8.370 nan 0.000 0.524 332 L N 0.862 122.069 121.223 -0.026 0.000 2.286 332 L HA 0.539 4.874 4.340 -0.009 0.000 0.265 332 L C 0.229 177.033 176.870 -0.111 0.000 1.012 332 L CA -1.175 53.474 54.840 -0.318 0.000 0.818 332 L CB 1.521 42.917 42.059 -1.106 0.000 1.337 332 L HN 0.037 nan 8.230 nan 0.000 0.438 333 L N 0.810 121.944 121.223 -0.148 0.000 2.421 333 L HA 0.276 4.611 4.340 -0.009 0.000 0.263 333 L C 1.344 178.256 176.870 0.068 0.000 1.122 333 L CA -0.367 54.468 54.840 -0.007 0.000 0.804 333 L CB 1.244 43.286 42.059 -0.028 0.000 1.150 333 L HN 0.576 nan 8.230 nan 0.000 0.457 334 I N 0.684 121.357 120.570 0.171 0.000 2.113 334 I HA -0.369 3.796 4.170 -0.009 0.000 0.242 334 I C 1.681 177.883 176.117 0.141 0.000 1.057 334 I CA 1.547 62.991 61.300 0.239 0.000 1.314 334 I CB -0.147 37.961 38.000 0.179 0.000 1.022 334 I HN 0.778 nan 8.210 nan 0.000 0.408 335 D N 0.364 120.781 120.400 0.028 0.000 2.218 335 D HA -0.160 4.475 4.640 -0.009 0.000 0.204 335 D C 2.116 178.365 176.300 -0.085 0.000 0.976 335 D CA 1.097 55.069 54.000 -0.047 0.000 0.853 335 D CB -0.082 40.685 40.800 -0.056 0.000 0.939 335 D HN 0.502 nan 8.370 nan 0.000 0.481 336 E N -1.044 119.084 120.200 -0.120 0.000 2.122 336 E HA -0.069 4.276 4.350 -0.009 0.000 0.190 336 E C 2.018 178.468 176.600 -0.251 0.000 0.977 336 E CA 0.200 56.461 56.400 -0.232 0.000 0.820 336 E CB -0.158 29.331 29.700 -0.351 0.000 0.770 336 E HN 0.394 nan 8.360 nan 0.000 0.462 337 W N 2.125 123.377 121.300 -0.080 0.000 2.374 337 W HA -0.117 4.538 4.660 -0.009 0.000 0.288 337 W C 2.457 178.958 176.519 -0.030 0.000 1.218 337 W CA 0.649 57.940 57.345 -0.090 0.000 1.245 337 W CB 0.186 29.673 29.460 0.046 0.000 1.126 337 W HN -0.003 nan 8.180 nan 0.000 0.545 338 K N 0.055 120.539 120.400 0.139 0.000 2.116 338 K HA -0.137 4.177 4.320 -0.009 0.000 0.203 338 K C 2.276 178.857 176.600 -0.032 0.000 1.052 338 K CA 1.530 57.705 56.287 -0.186 0.000 0.952 338 K CB -0.374 31.779 32.500 -0.578 0.000 0.729 338 K HN -0.008 nan 8.250 nan 0.000 0.446 339 S N 0.736 116.407 115.700 -0.049 0.000 2.387 339 S HA -0.043 4.422 4.470 -0.009 0.000 0.226 339 S C 2.000 176.618 174.600 0.030 0.000 1.026 339 S CA 0.593 58.776 58.200 -0.029 0.000 0.972 339 S CB -0.211 62.941 63.200 -0.079 0.000 0.814 339 S HN 0.359 nan 8.310 nan 0.000 0.477 340 L N 0.885 122.094 121.223 -0.024 0.000 2.017 340 L HA -0.097 4.238 4.340 -0.009 0.000 0.208 340 L C 2.873 179.883 176.870 0.235 0.000 1.073 340 L CA 1.730 56.553 54.840 -0.027 0.000 0.745 340 L CB -1.182 40.608 42.059 -0.448 0.000 0.894 340 L HN 0.357 nan 8.230 nan 0.000 0.432 341 T N -1.257 113.511 114.554 0.357 0.000 2.652 341 T HA -0.282 4.063 4.350 -0.009 0.000 0.267 341 T C 1.690 176.545 174.700 0.258 0.000 1.039 341 T CA 1.637 64.041 62.100 0.508 0.000 1.153 341 T CB -0.473 68.818 68.868 0.706 0.000 0.863 341 T HN 0.256 nan 8.240 nan 0.000 0.428 342 Y N 2.470 122.712 120.300 -0.095 0.000 2.081 342 Y HA -0.251 4.294 4.550 -0.008 0.000 0.280 342 Y C 2.208 177.988 175.900 -0.200 0.000 1.163 342 Y CA 1.665 59.463 58.100 -0.503 0.000 1.135 342 Y CB -0.639 37.447 38.460 -0.624 0.000 0.970 342 Y HN 0.180 nan 8.280 nan 0.000 0.498 343 D N -0.075 120.295 120.400 -0.050 0.000 2.133 343 D HA -0.186 4.449 4.640 -0.009 0.000 0.195 343 D C 2.010 178.288 176.300 -0.036 0.000 0.997 343 D CA 1.629 55.600 54.000 -0.048 0.000 0.840 343 D CB -0.180 40.649 40.800 0.048 0.000 0.947 343 D HN 0.466 nan 8.370 nan 0.000 0.452 344 E N 0.210 120.438 120.200 0.047 0.000 2.204 344 E HA -0.064 4.281 4.350 -0.009 0.000 0.194 344 E C 2.351 178.983 176.600 0.053 0.000 0.989 344 E CA 0.141 56.590 56.400 0.082 0.000 0.824 344 E CB 0.039 29.814 29.700 0.124 0.000 0.756 344 E HN 0.187 nan 8.360 nan 0.000 0.477 345 V N 1.199 121.093 119.914 -0.034 0.000 2.488 345 V HA -0.157 3.958 4.120 -0.009 0.000 0.246 345 V C 2.220 178.296 176.094 -0.031 0.000 1.046 345 V CA 0.869 63.150 62.300 -0.033 0.000 1.053 345 V CB -0.139 31.626 31.823 -0.098 0.000 0.679 345 V HN 0.198 nan 8.190 nan 0.000 0.458 346 I N 0.957 121.420 120.570 -0.177 0.000 2.406 346 I HA -0.085 4.080 4.170 -0.009 0.000 0.249 346 I C 2.531 178.639 176.117 -0.016 0.000 1.122 346 I CA 1.925 63.136 61.300 -0.148 0.000 1.431 346 I CB -0.893 36.934 38.000 -0.288 0.000 1.087 346 I HN 0.509 nan 8.210 nan 0.000 0.424 347 S N 0.280 115.984 115.700 0.007 0.000 2.607 347 S HA -0.080 4.385 4.470 -0.009 0.000 0.224 347 S C 0.766 175.414 174.600 0.081 0.000 0.969 347 S CA -0.318 57.904 58.200 0.038 0.000 0.927 347 S CB -0.934 62.291 63.200 0.041 0.000 0.772 347 S HN 0.200 nan 8.310 nan 0.000 0.533 348 F N 2.421 122.370 119.950 -0.001 0.000 2.543 348 F HA 0.494 5.016 4.527 -0.009 0.000 0.375 348 F C -0.158 175.657 175.800 0.025 0.000 1.075 348 F CA -0.700 57.312 58.000 0.020 0.000 1.225 348 F CB 1.055 40.077 39.000 0.037 0.000 1.099 348 F HN -0.002 nan 8.300 nan 0.000 0.561 349 V N 9.235 128.669 119.914 -0.801 0.000 2.487 349 V HA 0.523 4.638 4.120 -0.009 0.000 0.298 349 V C -2.154 173.296 176.094 -1.073 0.000 1.028 349 V CA -2.230 59.660 62.300 -0.682 0.000 0.860 349 V CB 1.561 33.204 31.823 -0.299 0.000 0.991 349 V HN 0.769 nan 8.190 nan 0.000 0.427 350 P HA 0.266 nan 4.420 nan 0.000 0.269 350 P C -2.606 174.581 177.300 -0.189 0.000 1.209 350 P CA -0.857 62.014 63.100 -0.381 0.000 0.776 350 P CB -0.374 31.296 31.700 -0.050 0.000 0.876 351 P HA -0.104 nan 4.420 nan 0.000 0.270 351 P C -2.095 175.183 177.300 -0.037 0.000 1.149 351 P CA 0.087 63.177 63.100 -0.017 0.000 0.752 351 P CB -1.122 30.598 31.700 0.034 0.000 0.751 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 352 P CB 0.000 31.683 31.700 -0.029 0.000 0.726