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 1x9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIGIDKISF FVPPYYIDMT ALAEARNVDP GKFHIGIGQD QMAVNPISQD DATA SEQUENCE IVTFAANAAE AILTKEDKEA IDMVIVGTES SIDESKAAAV VLHRLMGIQP DATA SEQUENCE FARSFEIKEA CYGATAGLQL AKNHVALHPD KKVLVVAADI AKYGLNSGGE DATA SEQUENCE PTQGAGAVAM LVASEPRILA LKEDNVMLTQ DIYDFWRPTG HPYPMVDGPL DATA SEQUENCE SNETYIQSFA QVWDEHKKRT GLDFADYDAL AFHIPYTKMG KKALLAKISD DATA SEQUENCE QTEAEQERIL ARYEESIIYS RRVGNLYTGS LYLGLISLLE NATTLTAGNQ DATA SEQUENCE IGLFSYGSGA VAEFFTGELV AGYQNHLQKE THLALLDNRT ELSIAEYEAM DATA SEQUENCE FAETLDTDID QTLEDELKYS ISAINNTVRS YRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 T N 0.572 115.128 114.554 0.004 0.000 2.928 2 T HA 0.902 5.252 4.350 0.001 0.000 0.284 2 T C -0.480 174.224 174.700 0.008 0.000 1.008 2 T CA -0.577 61.528 62.100 0.009 0.000 1.057 2 T CB 1.545 70.422 68.868 0.015 0.000 1.018 2 T HN 0.461 nan 8.240 nan 0.000 0.493 3 I N 0.819 121.396 120.570 0.012 0.000 2.730 3 I HA 0.806 4.977 4.170 0.001 0.000 0.298 3 I C 0.599 176.729 176.117 0.021 0.000 1.089 3 I CA -0.279 61.028 61.300 0.012 0.000 1.041 3 I CB 2.369 40.372 38.000 0.005 0.000 1.235 3 I HN 1.194 nan 8.210 nan 0.000 0.423 4 G N 3.970 112.784 108.800 0.023 0.000 2.336 4 G HA2 0.342 4.303 3.960 0.001 0.000 0.286 4 G HA3 0.342 4.303 3.960 0.001 0.000 0.286 4 G C -1.459 173.463 174.900 0.036 0.000 1.269 4 G CA -0.967 44.154 45.100 0.035 0.000 0.873 4 G HN 0.458 nan 8.290 nan 0.000 0.494 5 I N 1.193 121.795 120.570 0.054 0.000 2.505 5 I HA 0.177 4.348 4.170 0.001 0.000 0.287 5 I C 0.922 177.069 176.117 0.049 0.000 1.104 5 I CA 0.175 61.510 61.300 0.057 0.000 1.387 5 I CB 1.291 39.347 38.000 0.092 0.000 1.404 5 I HN 0.655 nan 8.210 nan 0.000 0.528 6 D N 4.806 125.226 120.400 0.033 0.000 2.277 6 D HA 0.071 4.711 4.640 0.001 0.000 0.209 6 D C 0.045 176.363 176.300 0.031 0.000 0.970 6 D CA 1.029 55.035 54.000 0.010 0.000 0.874 6 D CB 0.502 41.298 40.800 -0.006 0.000 0.982 6 D HN 0.385 nan 8.370 nan 0.000 0.504 7 K N -0.247 120.188 120.400 0.058 0.000 2.542 7 K HA 0.545 4.866 4.320 0.001 0.000 0.259 7 K C -1.652 175.011 176.600 0.106 0.000 0.932 7 K CA -0.576 55.764 56.287 0.089 0.000 0.820 7 K CB 2.828 35.371 32.500 0.071 0.000 1.345 7 K HN -0.012 nan 8.250 nan 0.000 0.432 8 I N 0.520 121.181 120.570 0.151 0.000 2.827 8 I HA 0.658 4.829 4.170 0.001 0.000 0.298 8 I C -1.682 174.585 176.117 0.250 0.000 1.235 8 I CA -0.135 61.272 61.300 0.178 0.000 1.021 8 I CB 2.106 40.226 38.000 0.200 0.000 1.259 8 I HN 0.576 nan 8.210 nan 0.000 0.427 9 S N 5.418 121.276 115.700 0.263 0.000 2.552 9 S HA 0.671 5.142 4.470 0.001 0.000 0.272 9 S C -1.350 173.449 174.600 0.332 0.000 1.150 9 S CA -0.593 57.836 58.200 0.381 0.000 0.849 9 S CB 1.193 64.548 63.200 0.259 0.000 1.113 9 S HN 0.564 nan 8.310 nan 0.000 0.458 10 F N 1.700 121.710 119.950 0.100 0.000 2.639 10 F HA 0.977 5.504 4.527 0.001 0.000 0.339 10 F C -1.199 174.677 175.800 0.126 0.000 1.071 10 F CA -1.217 56.794 58.000 0.018 0.000 0.994 10 F CB 1.032 39.944 39.000 -0.146 0.000 1.341 10 F HN 0.558 nan 8.300 nan 0.000 0.498 11 F N 1.603 121.564 119.950 0.018 0.000 2.628 11 F HA 0.679 5.207 4.527 0.001 0.000 0.309 11 F C -1.746 174.028 175.800 -0.043 0.000 1.108 11 F CA -0.885 57.057 58.000 -0.097 0.000 0.971 11 F CB 1.869 40.872 39.000 0.005 0.000 1.279 11 F HN 0.686 nan 8.300 nan 0.000 0.441 12 V N 2.248 121.476 119.914 -1.143 0.000 3.078 12 V HA 0.791 4.912 4.120 0.001 0.000 0.311 12 V C -2.869 172.551 176.094 -1.125 0.000 1.138 12 V CA -2.484 59.297 62.300 -0.865 0.000 1.007 12 V CB 1.723 33.325 31.823 -0.368 0.000 1.045 12 V HN 0.636 nan 8.190 nan 0.000 0.432 13 P HA 0.270 nan 4.420 nan 0.000 0.269 13 P C -2.305 174.888 177.300 -0.179 0.000 1.215 13 P CA -1.453 61.559 63.100 -0.147 0.000 0.780 13 P CB -0.019 31.770 31.700 0.149 0.000 0.898 14 P HA 0.008 nan 4.420 nan 0.000 0.251 14 P C -0.640 176.337 177.300 -0.539 0.000 1.251 14 P CA 0.942 63.811 63.100 -0.385 0.000 0.763 14 P CB -0.212 31.214 31.700 -0.457 0.000 1.067 15 Y N 0.351 120.714 120.300 0.104 0.000 2.536 15 Y HA 0.538 5.088 4.550 0.001 0.000 0.347 15 Y C 0.246 176.256 175.900 0.184 0.000 1.000 15 Y CA -1.177 56.997 58.100 0.125 0.000 1.051 15 Y CB 1.613 40.139 38.460 0.111 0.000 1.259 15 Y HN -0.082 nan 8.280 nan 0.000 0.468 16 Y N 0.642 121.055 120.300 0.189 0.000 2.641 16 Y HA 0.779 5.330 4.550 0.001 0.000 0.333 16 Y C -1.863 174.058 175.900 0.036 0.000 1.174 16 Y CA -2.123 56.023 58.100 0.076 0.000 1.057 16 Y CB 1.038 39.511 38.460 0.021 0.000 1.322 16 Y HN 0.527 nan 8.280 nan 0.000 0.457 17 I N 0.457 121.016 120.570 -0.018 0.000 2.545 17 I HA 0.614 4.784 4.170 0.001 0.000 0.292 17 I C -1.136 175.003 176.117 0.038 0.000 1.040 17 I CA -0.868 60.325 61.300 -0.179 0.000 1.068 17 I CB 2.005 39.800 38.000 -0.341 0.000 1.251 17 I HN 0.765 nan 8.210 nan 0.000 0.424 18 D N 5.641 126.079 120.400 0.063 0.000 2.350 18 D HA 0.193 4.833 4.640 0.001 0.000 0.249 18 D C 1.123 177.450 176.300 0.046 0.000 1.119 18 D CA -0.470 53.623 54.000 0.155 0.000 0.886 18 D CB 1.107 42.026 40.800 0.199 0.000 1.195 18 D HN 0.544 nan 8.370 nan 0.000 0.437 19 M N 2.366 121.966 119.600 0.001 0.000 2.260 19 M HA -0.132 4.349 4.480 0.001 0.000 0.261 19 M C 1.673 178.021 176.300 0.079 0.000 1.066 19 M CA 1.275 56.544 55.300 -0.051 0.000 1.082 19 M CB -1.089 31.341 32.600 -0.282 0.000 1.388 19 M HN 0.518 nan 8.290 nan 0.000 0.419 20 T N 0.875 115.513 114.554 0.140 0.000 2.812 20 T HA 0.042 4.392 4.350 0.001 0.000 0.264 20 T C 1.949 176.702 174.700 0.088 0.000 1.042 20 T CA 1.352 63.554 62.100 0.170 0.000 1.140 20 T CB -0.163 68.845 68.868 0.234 0.000 0.870 20 T HN 0.491 nan 8.240 nan 0.000 0.445 21 A N 1.303 124.165 122.820 0.070 0.000 1.902 21 A HA -0.023 4.298 4.320 0.001 0.000 0.217 21 A C 2.212 179.816 177.584 0.033 0.000 1.181 21 A CA 1.221 53.278 52.037 0.032 0.000 0.623 21 A CB -0.798 18.203 19.000 0.002 0.000 0.818 21 A HN 0.387 nan 8.150 nan 0.000 0.443 22 L N -0.287 120.963 121.223 0.044 0.000 2.017 22 L HA -0.050 4.291 4.340 0.001 0.000 0.208 22 L C 2.780 179.776 176.870 0.210 0.000 1.073 22 L CA 2.108 56.997 54.840 0.083 0.000 0.745 22 L CB -0.910 41.157 42.059 0.014 0.000 0.894 22 L HN 0.367 nan 8.230 nan 0.000 0.432 23 A N -0.668 122.287 122.820 0.225 0.000 1.873 23 A HA -0.291 4.029 4.320 0.001 0.000 0.218 23 A C 2.159 179.711 177.584 -0.054 0.000 1.193 23 A CA 2.160 54.150 52.037 -0.078 0.000 0.629 23 A CB -0.800 18.019 19.000 -0.302 0.000 0.826 23 A HN 0.617 nan 8.150 nan 0.000 0.447 24 E N -0.513 119.677 120.200 -0.018 0.000 2.118 24 E HA -0.138 4.212 4.350 0.001 0.000 0.195 24 E C 2.276 178.876 176.600 -0.001 0.000 0.992 24 E CA 0.962 57.352 56.400 -0.016 0.000 0.804 24 E CB -0.301 29.397 29.700 -0.003 0.000 0.741 24 E HN 0.645 nan 8.360 nan 0.000 0.458 25 A N 1.285 124.118 122.820 0.022 0.000 1.969 25 A HA -0.099 4.222 4.320 0.001 0.000 0.218 25 A C 1.833 179.432 177.584 0.026 0.000 1.169 25 A CA 0.878 52.931 52.037 0.027 0.000 0.635 25 A CB -0.038 18.987 19.000 0.042 0.000 0.810 25 A HN -0.013 nan 8.150 nan 0.000 0.445 26 R N 0.419 120.943 120.500 0.039 0.000 2.449 26 R HA 0.076 4.416 4.340 0.001 0.000 0.262 26 R C -0.472 175.823 176.300 -0.009 0.000 1.006 26 R CA -0.145 55.976 56.100 0.035 0.000 1.104 26 R CB -0.706 29.657 30.300 0.105 0.000 1.206 26 R HN 0.553 nan 8.270 nan 0.000 0.538 27 N N 0.792 119.479 118.700 -0.022 0.000 2.699 27 N HA -0.162 4.579 4.740 0.001 0.000 0.256 27 N C -0.019 175.450 175.510 -0.069 0.000 0.993 27 N CA 1.289 54.315 53.050 -0.039 0.000 0.759 27 N CB -1.241 37.230 38.487 -0.026 0.000 0.906 27 N HN 0.270 nan 8.380 nan 0.000 0.541 28 V N -3.677 116.169 119.914 -0.114 0.000 3.156 28 V HA 0.578 4.699 4.120 0.001 0.000 0.310 28 V C -0.047 175.928 176.094 -0.197 0.000 1.234 28 V CA -1.167 61.031 62.300 -0.171 0.000 1.065 28 V CB 2.165 33.831 31.823 -0.261 0.000 1.088 28 V HN 0.048 nan 8.190 nan 0.000 0.451 29 D N 1.770 122.044 120.400 -0.209 0.000 2.374 29 D HA 0.434 5.075 4.640 0.001 0.000 0.240 29 D C -1.454 174.716 176.300 -0.217 0.000 1.229 29 D CA -1.477 52.419 54.000 -0.173 0.000 0.895 29 D CB 1.401 42.125 40.800 -0.126 0.000 1.046 29 D HN 0.392 nan 8.370 nan 0.000 0.498 30 P HA -0.282 nan 4.420 nan 0.000 0.229 30 P C 1.402 178.674 177.300 -0.046 0.000 1.152 30 P CA 1.699 64.752 63.100 -0.078 0.000 0.915 30 P CB 0.001 31.728 31.700 0.045 0.000 0.784 31 G N -0.392 108.381 108.800 -0.046 0.000 2.475 31 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 31 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 31 G C 1.534 176.396 174.900 -0.063 0.000 1.125 31 G CA 1.077 46.167 45.100 -0.016 0.000 0.755 31 G HN 0.352 nan 8.290 nan 0.000 0.565 32 K N -0.414 119.860 120.400 -0.210 0.000 2.280 32 K HA 0.008 4.328 4.320 0.001 0.000 0.202 32 K C 1.842 178.413 176.600 -0.050 0.000 1.047 32 K CA 0.898 57.056 56.287 -0.215 0.000 0.942 32 K CB -0.213 32.071 32.500 -0.361 0.000 0.739 32 K HN 0.526 nan 8.250 nan 0.000 0.457 33 F N -1.566 118.313 119.950 -0.118 0.000 2.453 33 F HA 0.016 4.543 4.527 0.001 0.000 0.284 33 F C 2.373 178.063 175.800 -0.183 0.000 1.065 33 F CA -0.358 57.523 58.000 -0.199 0.000 1.411 33 F CB -0.069 38.763 39.000 -0.280 0.000 1.131 33 F HN 0.060 nan 8.300 nan 0.000 0.582 34 H N 0.418 119.564 119.070 0.127 0.000 2.389 34 H HA 0.014 4.570 4.556 0.001 0.000 0.299 34 H C 2.011 177.356 175.328 0.028 0.000 1.081 34 H CA 1.537 57.618 56.048 0.056 0.000 1.345 34 H CB 0.076 29.853 29.762 0.025 0.000 1.393 34 H HN 0.295 nan 8.280 nan 0.000 0.520 35 I N -0.642 120.012 120.570 0.139 0.000 4.057 35 I HA 0.104 4.275 4.170 0.001 0.000 0.334 35 I C 2.146 178.288 176.117 0.042 0.000 1.308 35 I CA 0.375 61.717 61.300 0.070 0.000 1.125 35 I CB 0.689 38.712 38.000 0.039 0.000 1.034 35 I HN 0.114 nan 8.210 nan 0.000 0.401 36 G N 1.066 109.889 108.800 0.039 0.000 2.763 36 G HA2 0.067 4.028 3.960 0.001 0.000 0.205 36 G HA3 0.067 4.028 3.960 0.001 0.000 0.205 36 G C 1.365 176.280 174.900 0.025 0.000 1.137 36 G CA 0.127 45.240 45.100 0.022 0.000 0.839 36 G HN 0.002 nan 8.290 nan 0.000 0.596 37 I N 1.340 121.906 120.570 -0.006 0.000 2.480 37 I HA 0.167 4.338 4.170 0.001 0.000 0.251 37 I C 1.983 178.149 176.117 0.081 0.000 1.124 37 I CA 1.475 62.719 61.300 -0.093 0.000 1.444 37 I CB -0.992 36.874 38.000 -0.222 0.000 1.098 37 I HN 0.397 nan 8.210 nan 0.000 0.428 38 G N 1.766 110.602 108.800 0.060 0.000 2.255 38 G HA2 -0.175 3.785 3.960 0.001 0.000 0.239 38 G HA3 -0.175 3.785 3.960 0.001 0.000 0.239 38 G C -0.096 174.825 174.900 0.035 0.000 1.083 38 G CA -0.210 44.931 45.100 0.067 0.000 0.826 38 G HN 0.308 nan 8.290 nan 0.000 0.493 39 Q N -0.477 119.323 119.800 0.000 0.000 2.375 39 Q HA 0.627 4.968 4.340 0.001 0.000 0.271 39 Q C 0.347 176.298 176.000 -0.081 0.000 1.074 39 Q CA -0.861 54.910 55.803 -0.053 0.000 0.808 39 Q CB 1.817 30.480 28.738 -0.124 0.000 1.327 39 Q HN 0.230 nan 8.270 nan 0.000 0.441 40 D N 0.440 120.820 120.400 -0.033 0.000 2.626 40 D HA 0.096 4.736 4.640 0.001 0.000 0.274 40 D C -0.387 175.925 176.300 0.020 0.000 1.045 40 D CA 0.533 54.553 54.000 0.033 0.000 0.925 40 D CB 0.960 41.844 40.800 0.140 0.000 1.260 40 D HN 0.420 nan 8.370 nan 0.000 0.490 41 Q N 0.253 120.051 119.800 -0.003 0.000 2.331 41 Q HA 0.519 4.860 4.340 0.001 0.000 0.272 41 Q C -1.000 175.002 176.000 0.002 0.000 1.062 41 Q CA -0.284 55.542 55.803 0.038 0.000 0.806 41 Q CB 3.431 32.135 28.738 -0.056 0.000 1.312 41 Q HN -0.006 nan 8.270 nan 0.000 0.431 42 M N 1.514 121.133 119.600 0.032 0.000 2.404 42 M HA 0.674 5.154 4.480 0.001 0.000 0.338 42 M C -1.036 175.305 176.300 0.068 0.000 1.150 42 M CA -0.607 54.688 55.300 -0.008 0.000 1.016 42 M CB 1.504 34.046 32.600 -0.096 0.000 1.672 42 M HN 0.843 nan 8.290 nan 0.000 0.448 43 A N 4.014 126.863 122.820 0.048 0.000 2.366 43 A HA 0.613 4.934 4.320 0.001 0.000 0.272 43 A C -0.951 176.719 177.584 0.143 0.000 1.135 43 A CA -0.486 51.597 52.037 0.075 0.000 0.804 43 A CB 0.261 19.252 19.000 -0.016 0.000 1.064 43 A HN 0.650 nan 8.150 nan 0.000 0.499 44 V N 3.079 123.123 119.914 0.217 0.000 2.656 44 V HA 0.482 4.602 4.120 0.001 0.000 0.307 44 V C -0.278 176.007 176.094 0.318 0.000 1.051 44 V CA -0.656 61.822 62.300 0.297 0.000 0.893 44 V CB 1.820 33.852 31.823 0.348 0.000 0.999 44 V HN 1.117 nan 8.190 nan 0.000 0.426 45 N N 3.860 122.741 118.700 0.302 0.000 2.238 45 N HA 0.777 5.518 4.740 0.001 0.000 0.302 45 N C -3.095 172.553 175.510 0.230 0.000 1.072 45 N CA -1.537 51.722 53.050 0.349 0.000 0.792 45 N CB 3.189 41.971 38.487 0.492 0.000 1.425 45 N HN 0.390 nan 8.380 nan 0.000 0.478 46 P HA 0.227 nan 4.420 nan 0.000 0.281 46 P C 0.915 178.267 177.300 0.086 0.000 1.281 46 P CA -0.736 62.420 63.100 0.094 0.000 0.811 46 P CB 1.165 32.911 31.700 0.077 0.000 1.154 47 I N -1.392 119.197 120.570 0.032 0.000 2.700 47 I HA -0.153 4.018 4.170 0.001 0.000 0.261 47 I C 1.452 177.583 176.117 0.023 0.000 1.219 47 I CA 1.428 62.735 61.300 0.013 0.000 1.463 47 I CB -1.194 36.796 38.000 -0.016 0.000 1.092 47 I HN 0.152 nan 8.210 nan 0.000 0.452 48 S N -0.431 115.299 115.700 0.050 0.000 2.593 48 S HA 0.165 4.636 4.470 0.001 0.000 0.217 48 S C 0.579 175.222 174.600 0.071 0.000 0.966 48 S CA -0.338 57.894 58.200 0.053 0.000 0.914 48 S CB -0.325 62.915 63.200 0.067 0.000 0.776 48 S HN 0.603 nan 8.310 nan 0.000 0.523 49 Q N 1.816 121.652 119.800 0.059 0.000 2.325 49 Q HA 0.485 4.825 4.340 0.001 0.000 0.270 49 Q C -1.405 174.455 176.000 -0.233 0.000 1.020 49 Q CA -0.703 55.072 55.803 -0.048 0.000 0.785 49 Q CB 1.728 30.559 28.738 0.155 0.000 1.259 49 Q HN 0.495 nan 8.270 nan 0.000 0.452 50 D N 0.915 121.082 120.400 -0.389 0.000 2.758 50 D HA 0.246 4.886 4.640 0.001 0.000 0.262 50 D C 1.036 176.992 176.300 -0.574 0.000 1.113 50 D CA -0.833 52.966 54.000 -0.335 0.000 1.114 50 D CB 0.240 41.002 40.800 -0.062 0.000 1.363 50 D HN 0.503 nan 8.370 nan 0.000 0.617 51 I N -1.398 119.045 120.570 -0.212 0.000 2.454 51 I HA -0.141 4.030 4.170 0.001 0.000 0.254 51 I C 1.618 177.633 176.117 -0.169 0.000 1.156 51 I CA 0.586 61.829 61.300 -0.095 0.000 1.433 51 I CB -0.482 37.544 38.000 0.043 0.000 1.082 51 I HN 0.087 nan 8.210 nan 0.000 0.432 52 V N 1.670 121.429 119.914 -0.259 0.000 2.379 52 V HA -0.211 3.909 4.120 0.001 0.000 0.245 52 V C 2.698 178.521 176.094 -0.452 0.000 1.044 52 V CA 2.568 64.624 62.300 -0.407 0.000 1.036 52 V CB -0.919 30.461 31.823 -0.738 0.000 0.664 52 V HN 0.495 nan 8.190 nan 0.000 0.453 53 T N 0.730 115.016 114.554 -0.446 0.000 2.665 53 T HA -0.187 4.164 4.350 0.001 0.000 0.268 53 T C 1.649 176.226 174.700 -0.205 0.000 1.035 53 T CA 2.016 63.922 62.100 -0.324 0.000 1.151 53 T CB -0.366 68.284 68.868 -0.362 0.000 0.862 53 T HN 0.380 nan 8.240 nan 0.000 0.438 54 F N 1.525 121.468 119.950 -0.013 0.000 2.149 54 F HA 0.288 4.816 4.527 0.001 0.000 0.294 54 F C 2.712 178.484 175.800 -0.047 0.000 1.095 54 F CA -0.114 57.930 58.000 0.074 0.000 1.276 54 F CB -1.557 37.601 39.000 0.262 0.000 1.023 54 F HN 0.131 nan 8.300 nan 0.000 0.480 55 A N 0.251 123.129 122.820 0.097 0.000 1.940 55 A HA -0.043 4.278 4.320 0.001 0.000 0.219 55 A C 2.444 179.930 177.584 -0.163 0.000 1.176 55 A CA 1.928 53.954 52.037 -0.019 0.000 0.631 55 A CB -1.225 17.736 19.000 -0.065 0.000 0.814 55 A HN 0.302 nan 8.150 nan 0.000 0.446 56 A N -0.016 122.613 122.820 -0.318 0.000 1.897 56 A HA -0.148 4.173 4.320 0.001 0.000 0.215 56 A C 1.995 179.312 177.584 -0.446 0.000 1.181 56 A CA 1.497 53.198 52.037 -0.559 0.000 0.620 56 A CB -0.552 17.806 19.000 -1.070 0.000 0.821 56 A HN 0.546 nan 8.150 nan 0.000 0.443 57 N N 0.427 118.910 118.700 -0.362 0.000 2.120 57 N HA -0.120 4.621 4.740 0.001 0.000 0.188 57 N C 1.977 177.379 175.510 -0.179 0.000 1.024 57 N CA 1.437 54.274 53.050 -0.355 0.000 0.852 57 N CB -0.416 37.406 38.487 -1.108 0.000 1.003 57 N HN 0.461 nan 8.380 nan 0.000 0.424 58 A N 1.215 123.989 122.820 -0.076 0.000 1.858 58 A HA -0.016 4.305 4.320 0.001 0.000 0.216 58 A C 2.362 179.955 177.584 0.015 0.000 1.190 58 A CA 2.053 54.130 52.037 0.066 0.000 0.617 58 A CB -0.866 18.215 19.000 0.135 0.000 0.827 58 A HN 0.324 nan 8.150 nan 0.000 0.443 59 A N -0.519 122.274 122.820 -0.045 0.000 2.015 59 A HA -0.118 4.203 4.320 0.001 0.000 0.219 59 A C 1.943 179.492 177.584 -0.058 0.000 1.163 59 A CA 1.681 53.685 52.037 -0.056 0.000 0.646 59 A CB -0.501 18.440 19.000 -0.099 0.000 0.806 59 A HN 0.704 nan 8.150 nan 0.000 0.448 60 E N 0.014 120.167 120.200 -0.078 0.000 2.338 60 E HA -0.041 4.310 4.350 0.001 0.000 0.197 60 E C 1.730 178.325 176.600 -0.007 0.000 1.007 60 E CA 0.813 57.192 56.400 -0.036 0.000 0.849 60 E CB -0.193 29.517 29.700 0.017 0.000 0.774 60 E HN 0.547 nan 8.360 nan 0.000 0.506 61 A N 0.739 123.559 122.820 -0.001 0.000 2.123 61 A HA 0.036 4.357 4.320 0.001 0.000 0.214 61 A C 1.948 179.538 177.584 0.010 0.000 1.152 61 A CA 0.840 52.882 52.037 0.008 0.000 0.728 61 A CB -0.332 18.682 19.000 0.023 0.000 0.814 61 A HN 0.521 nan 8.150 nan 0.000 0.464 62 I N -4.470 116.108 120.570 0.014 0.000 4.327 62 I HA 0.383 4.553 4.170 0.001 0.000 0.331 62 I C -0.251 175.873 176.117 0.011 0.000 1.348 62 I CA -0.338 60.975 61.300 0.022 0.000 1.152 62 I CB 0.179 38.203 38.000 0.041 0.000 1.151 62 I HN -0.116 nan 8.210 nan 0.000 0.410 63 L N 3.491 124.710 121.223 -0.005 0.000 2.331 63 L HA 0.396 4.736 4.340 0.001 0.000 0.278 63 L C 0.464 177.328 176.870 -0.009 0.000 1.106 63 L CA -0.159 54.673 54.840 -0.013 0.000 0.824 63 L CB 1.184 43.221 42.059 -0.036 0.000 1.142 63 L HN 0.337 nan 8.230 nan 0.000 0.443 64 T N -1.130 113.421 114.554 -0.005 0.000 2.950 64 T HA 0.346 4.696 4.350 0.001 0.000 0.288 64 T C 0.830 175.526 174.700 -0.008 0.000 1.035 64 T CA -0.985 61.114 62.100 -0.001 0.000 1.028 64 T CB 2.002 70.874 68.868 0.007 0.000 1.109 64 T HN 0.326 nan 8.240 nan 0.000 0.514 65 K N 0.527 120.923 120.400 -0.006 0.000 2.103 65 K HA -0.078 4.242 4.320 0.001 0.000 0.207 65 K C 2.014 178.611 176.600 -0.005 0.000 1.048 65 K CA 1.539 57.821 56.287 -0.008 0.000 0.930 65 K CB -0.413 32.085 32.500 -0.004 0.000 0.716 65 K HN 0.708 nan 8.250 nan 0.000 0.444 66 E N 0.359 120.560 120.200 0.001 0.000 2.208 66 E HA -0.113 4.237 4.350 0.001 0.000 0.193 66 E C 1.279 177.881 176.600 0.005 0.000 0.988 66 E CA 1.102 57.505 56.400 0.006 0.000 0.828 66 E CB -0.060 29.646 29.700 0.009 0.000 0.763 66 E HN 0.271 nan 8.360 nan 0.000 0.478 67 D N 0.531 120.931 120.400 -0.000 0.000 2.162 67 D HA -0.067 4.573 4.640 0.001 0.000 0.203 67 D C 1.453 177.746 176.300 -0.011 0.000 0.967 67 D CA 0.832 54.831 54.000 -0.003 0.000 0.840 67 D CB -0.063 40.733 40.800 -0.007 0.000 0.972 67 D HN 0.079 nan 8.370 nan 0.000 0.482 68 K N 0.516 120.902 120.400 -0.023 0.000 2.280 68 K HA -0.063 4.257 4.320 0.001 0.000 0.202 68 K C 1.800 178.387 176.600 -0.022 0.000 1.047 68 K CA 0.751 57.012 56.287 -0.042 0.000 0.942 68 K CB 0.246 32.711 32.500 -0.059 0.000 0.739 68 K HN 0.049 nan 8.250 nan 0.000 0.457 69 E N -0.400 119.800 120.200 -0.000 0.000 2.276 69 E HA 0.026 4.377 4.350 0.001 0.000 0.193 69 E C 1.738 178.360 176.600 0.035 0.000 0.983 69 E CA 0.638 57.051 56.400 0.021 0.000 0.861 69 E CB 0.336 30.049 29.700 0.022 0.000 0.817 69 E HN 0.277 nan 8.360 nan 0.000 0.485 70 A N 0.958 123.795 122.820 0.028 0.000 2.030 70 A HA 0.108 4.429 4.320 0.001 0.000 0.215 70 A C 1.343 178.958 177.584 0.050 0.000 1.164 70 A CA -0.110 51.950 52.037 0.037 0.000 0.697 70 A CB -0.130 18.888 19.000 0.029 0.000 0.827 70 A HN 0.067 nan 8.150 nan 0.000 0.457 71 I N 2.036 122.630 120.570 0.039 0.000 2.581 71 I HA -0.003 4.167 4.170 0.001 0.000 0.285 71 I C 0.350 176.509 176.117 0.069 0.000 1.129 71 I CA 0.028 61.354 61.300 0.044 0.000 1.397 71 I CB 0.700 38.706 38.000 0.011 0.000 1.399 71 I HN 0.385 nan 8.210 nan 0.000 0.537 72 D N 6.395 126.846 120.400 0.085 0.000 2.479 72 D HA 0.149 4.789 4.640 0.001 0.000 0.218 72 D C -0.017 176.291 176.300 0.014 0.000 1.177 72 D CA -0.144 53.908 54.000 0.087 0.000 0.830 72 D CB 0.597 41.468 40.800 0.120 0.000 1.014 72 D HN 0.441 nan 8.370 nan 0.000 0.503 73 M N 0.777 120.361 119.600 -0.026 0.000 2.284 73 M HA 0.380 4.861 4.480 0.001 0.000 0.281 73 M C -2.400 173.823 176.300 -0.129 0.000 1.083 73 M CA -0.553 54.680 55.300 -0.112 0.000 0.965 73 M CB 2.483 34.940 32.600 -0.239 0.000 1.717 73 M HN -0.247 nan 8.290 nan 0.000 0.479 74 V N 6.101 125.907 119.914 -0.180 0.000 2.487 74 V HA 0.630 4.750 4.120 0.001 0.000 0.298 74 V C -0.692 175.149 176.094 -0.422 0.000 1.028 74 V CA -0.470 61.705 62.300 -0.208 0.000 0.860 74 V CB 1.972 33.740 31.823 -0.093 0.000 0.991 74 V HN 0.778 nan 8.190 nan 0.000 0.427 75 I N 4.781 125.104 120.570 -0.411 0.000 2.498 75 I HA 0.570 4.741 4.170 0.001 0.000 0.290 75 I C -0.849 175.085 176.117 -0.305 0.000 1.032 75 I CA -0.884 60.097 61.300 -0.531 0.000 1.073 75 I CB 2.312 39.991 38.000 -0.534 0.000 1.251 75 I HN 0.248 nan 8.210 nan 0.000 0.426 76 V N 4.267 124.030 119.914 -0.252 0.000 2.495 76 V HA 0.673 4.794 4.120 0.001 0.000 0.298 76 V C 0.326 176.368 176.094 -0.087 0.000 1.031 76 V CA -0.477 61.742 62.300 -0.136 0.000 0.871 76 V CB 1.868 33.635 31.823 -0.093 0.000 0.988 76 V HN 0.896 nan 8.190 nan 0.000 0.432 77 G N 1.786 110.548 108.800 -0.063 0.000 2.422 77 G HA2 0.635 4.595 3.960 0.001 0.000 0.317 77 G HA3 0.635 4.595 3.960 0.001 0.000 0.317 77 G C -0.612 174.300 174.900 0.021 0.000 1.210 77 G CA -0.343 44.739 45.100 -0.031 0.000 0.930 77 G HN 0.736 nan 8.290 nan 0.000 0.468 78 T N 0.269 114.847 114.554 0.040 0.000 2.830 78 T HA 0.456 4.807 4.350 0.001 0.000 0.322 78 T C -0.390 174.351 174.700 0.068 0.000 1.501 78 T CA -0.459 61.687 62.100 0.078 0.000 1.036 78 T CB 1.602 70.519 68.868 0.082 0.000 1.379 78 T HN 0.654 nan 8.240 nan 0.000 0.493 79 E N 0.867 121.116 120.200 0.083 0.000 2.810 79 E HA 0.372 4.723 4.350 0.001 0.000 0.214 79 E C -0.226 176.430 176.600 0.092 0.000 0.980 79 E CA -0.505 55.925 56.400 0.050 0.000 1.159 79 E CB 0.658 30.338 29.700 -0.033 0.000 1.047 79 E HN 0.216 nan 8.360 nan 0.000 0.484 80 S N 1.191 116.966 115.700 0.124 0.000 2.592 80 S HA 0.128 4.599 4.470 0.001 0.000 0.243 80 S C 0.173 174.825 174.600 0.088 0.000 1.160 80 S CA -0.419 57.860 58.200 0.132 0.000 1.145 80 S CB 0.494 63.811 63.200 0.195 0.000 0.909 80 S HN 0.409 nan 8.310 nan 0.000 0.487 81 S N 1.674 117.415 115.700 0.068 0.000 2.576 81 S HA 0.264 4.735 4.470 0.001 0.000 0.272 81 S C 1.034 175.656 174.600 0.038 0.000 1.352 81 S CA -0.536 57.694 58.200 0.050 0.000 1.021 81 S CB 0.036 63.263 63.200 0.045 0.000 0.887 81 S HN 0.601 nan 8.310 nan 0.000 0.542 82 I N -2.879 117.711 120.570 0.033 0.000 4.154 82 I HA 0.502 4.673 4.170 0.001 0.000 0.334 82 I C 0.029 176.160 176.117 0.022 0.000 1.371 82 I CA -0.303 61.012 61.300 0.026 0.000 1.110 82 I CB 0.254 38.275 38.000 0.035 0.000 1.085 82 I HN 0.478 nan 8.210 nan 0.000 0.398 83 D N 1.448 121.863 120.400 0.025 0.000 2.753 83 D HA 0.193 4.834 4.640 0.001 0.000 0.224 83 D C -0.053 176.262 176.300 0.024 0.000 1.213 83 D CA -0.178 53.835 54.000 0.022 0.000 0.833 83 D CB 2.256 43.071 40.800 0.023 0.000 1.607 83 D HN 0.023 nan 8.370 nan 0.000 0.463 84 E N 0.637 120.850 120.200 0.021 0.000 2.474 84 E HA 0.018 4.369 4.350 0.001 0.000 0.195 84 E C 0.782 177.396 176.600 0.023 0.000 1.039 84 E CA 0.208 56.622 56.400 0.024 0.000 0.881 84 E CB 1.041 30.754 29.700 0.021 0.000 0.970 84 E HN 0.302 nan 8.360 nan 0.000 0.486 85 S N -0.081 115.631 115.700 0.020 0.000 3.056 85 S HA 0.084 4.554 4.470 0.001 0.000 0.255 85 S C 0.685 175.298 174.600 0.021 0.000 1.079 85 S CA -0.185 58.026 58.200 0.018 0.000 0.810 85 S CB 0.431 63.639 63.200 0.012 0.000 0.810 85 S HN -0.019 nan 8.310 nan 0.000 0.477 86 K N 2.081 122.494 120.400 0.021 0.000 2.258 86 K HA 0.598 4.919 4.320 0.001 0.000 0.284 86 K C -0.510 176.107 176.600 0.027 0.000 1.051 86 K CA -0.182 56.118 56.287 0.022 0.000 0.923 86 K CB 1.007 33.518 32.500 0.019 0.000 1.046 86 K HN 0.359 nan 8.250 nan 0.000 0.474 87 A N 3.619 126.457 122.820 0.030 0.000 2.409 87 A HA 0.337 4.657 4.320 0.001 0.000 0.262 87 A C 1.057 178.646 177.584 0.008 0.000 1.113 87 A CA 0.241 52.296 52.037 0.030 0.000 0.790 87 A CB 0.699 19.729 19.000 0.051 0.000 1.046 87 A HN 0.975 nan 8.150 nan 0.000 0.496 88 A N 2.507 125.326 122.820 -0.001 0.000 2.125 88 A HA 0.138 4.458 4.320 0.001 0.000 0.219 88 A C 2.167 179.720 177.584 -0.053 0.000 1.156 88 A CA 1.993 54.017 52.037 -0.022 0.000 0.671 88 A CB -0.606 18.377 19.000 -0.028 0.000 0.794 88 A HN 1.613 nan 8.150 nan 0.000 0.459 89 A N -0.569 122.216 122.820 -0.058 0.000 2.015 89 A HA 0.056 4.377 4.320 0.001 0.000 0.219 89 A C 2.112 179.669 177.584 -0.046 0.000 1.163 89 A CA 1.555 53.540 52.037 -0.087 0.000 0.646 89 A CB -0.619 18.293 19.000 -0.147 0.000 0.806 89 A HN 0.362 nan 8.150 nan 0.000 0.448 90 V N -0.498 119.398 119.914 -0.029 0.000 2.427 90 V HA -0.193 3.928 4.120 0.001 0.000 0.248 90 V C 2.497 178.601 176.094 0.017 0.000 1.051 90 V CA 1.933 64.223 62.300 -0.017 0.000 1.048 90 V CB -0.577 31.235 31.823 -0.018 0.000 0.666 90 V HN 0.381 nan 8.190 nan 0.000 0.456 91 V N -0.401 119.510 119.914 -0.004 0.000 2.488 91 V HA -0.147 3.973 4.120 0.001 0.000 0.246 91 V C 2.314 178.362 176.094 -0.077 0.000 1.046 91 V CA 1.467 63.760 62.300 -0.011 0.000 1.053 91 V CB -0.446 31.375 31.823 -0.003 0.000 0.679 91 V HN 0.491 nan 8.190 nan 0.000 0.458 92 L N 0.106 121.263 121.223 -0.111 0.000 2.042 92 L HA -0.221 4.120 4.340 0.001 0.000 0.210 92 L C 2.502 179.305 176.870 -0.112 0.000 1.076 92 L CA 2.202 56.943 54.840 -0.165 0.000 0.749 92 L CB -1.040 40.926 42.059 -0.154 0.000 0.893 92 L HN 0.478 nan 8.230 nan 0.000 0.432 93 H N -0.064 118.929 119.070 -0.128 0.000 2.353 93 H HA -0.210 4.347 4.556 0.001 0.000 0.300 93 H C 2.418 177.691 175.328 -0.090 0.000 1.090 93 H CA 2.086 58.071 56.048 -0.105 0.000 1.327 93 H CB 0.132 29.841 29.762 -0.088 0.000 1.383 93 H HN 0.386 nan 8.280 nan 0.000 0.508 94 R N 0.393 120.917 120.500 0.040 0.000 2.062 94 R HA -0.074 4.267 4.340 0.001 0.000 0.231 94 R C 2.765 179.023 176.300 -0.070 0.000 1.136 94 R CA 1.345 57.442 56.100 -0.005 0.000 0.948 94 R CB -0.242 30.084 30.300 0.045 0.000 0.845 94 R HN 0.302 nan 8.270 nan 0.000 0.430 95 L N 0.292 121.461 121.223 -0.089 0.000 2.187 95 L HA -0.149 4.192 4.340 0.001 0.000 0.213 95 L C 2.153 178.935 176.870 -0.147 0.000 1.100 95 L CA 0.751 55.527 54.840 -0.107 0.000 0.765 95 L CB -0.201 41.713 42.059 -0.241 0.000 0.904 95 L HN 0.295 nan 8.230 nan 0.000 0.437 96 M N -0.774 118.707 119.600 -0.198 0.000 2.556 96 M HA 0.194 4.675 4.480 0.001 0.000 0.245 96 M C 1.528 177.731 176.300 -0.161 0.000 1.128 96 M CA 0.539 55.728 55.300 -0.186 0.000 1.069 96 M CB -0.862 31.615 32.600 -0.205 0.000 1.469 96 M HN 0.325 nan 8.290 nan 0.000 0.494 97 G N 1.789 110.481 108.800 -0.180 0.000 2.198 97 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 97 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 97 G C 0.235 175.003 174.900 -0.220 0.000 1.025 97 G CA -0.004 44.998 45.100 -0.164 0.000 0.769 97 G HN 0.471 nan 8.290 nan 0.000 0.507 98 I N 0.612 120.950 120.570 -0.388 0.000 2.696 98 I HA 0.248 4.418 4.170 0.001 0.000 0.284 98 I C 1.287 177.209 176.117 -0.325 0.000 1.129 98 I CA -0.617 60.464 61.300 -0.366 0.000 1.410 98 I CB 0.719 38.449 38.000 -0.451 0.000 1.399 98 I HN 0.501 nan 8.210 nan 0.000 0.579 99 Q N 8.043 127.790 119.800 -0.090 0.000 2.386 99 Q HA 0.037 4.377 4.340 0.001 0.000 0.282 99 Q C -1.934 174.135 176.000 0.115 0.000 1.050 99 Q CA -0.799 55.010 55.803 0.010 0.000 0.918 99 Q CB -0.275 28.507 28.738 0.074 0.000 1.266 99 Q HN 0.372 nan 8.270 nan 0.000 0.423 100 P HA -0.215 nan 4.420 nan 0.000 0.216 100 P C -0.398 176.762 177.300 -0.233 0.000 1.150 100 P CA 1.295 64.323 63.100 -0.120 0.000 0.837 100 P CB 0.034 31.486 31.700 -0.414 0.000 0.786 101 F N 0.965 120.951 119.950 0.059 0.000 2.661 101 F HA 0.406 4.934 4.527 0.001 0.000 0.356 101 F C 1.209 177.020 175.800 0.019 0.000 1.244 101 F CA -0.488 57.523 58.000 0.020 0.000 1.290 101 F CB -0.403 38.605 39.000 0.014 0.000 1.677 101 F HN 0.032 nan 8.300 nan 0.000 0.649 102 A N 2.340 125.212 122.820 0.086 0.000 2.527 102 A HA 0.764 5.085 4.320 0.001 0.000 0.293 102 A C -0.920 176.640 177.584 -0.040 0.000 1.117 102 A CA -1.026 51.036 52.037 0.043 0.000 0.723 102 A CB 1.529 20.588 19.000 0.099 0.000 1.313 102 A HN 0.482 nan 8.150 nan 0.000 0.411 103 R N 0.833 121.325 120.500 -0.013 0.000 2.346 103 R HA 0.652 4.993 4.340 0.001 0.000 0.311 103 R C -1.226 175.075 176.300 0.002 0.000 0.983 103 R CA 0.009 56.126 56.100 0.028 0.000 0.880 103 R CB 1.035 31.381 30.300 0.077 0.000 1.100 103 R HN 0.667 nan 8.270 nan 0.000 0.453 104 S N 4.579 120.292 115.700 0.022 0.000 2.557 104 S HA 0.672 5.143 4.470 0.001 0.000 0.291 104 S C -1.425 173.222 174.600 0.077 0.000 1.116 104 S CA -0.642 57.512 58.200 -0.078 0.000 0.992 104 S CB 1.162 64.291 63.200 -0.118 0.000 1.028 104 S HN 0.555 nan 8.310 nan 0.000 0.484 105 F N -0.427 119.487 119.950 -0.060 0.000 2.773 105 F HA 0.674 5.202 4.527 0.001 0.000 0.314 105 F C -1.013 174.762 175.800 -0.042 0.000 1.160 105 F CA -1.094 56.877 58.000 -0.049 0.000 0.920 105 F CB 0.942 39.913 39.000 -0.048 0.000 1.323 105 F HN 0.478 nan 8.300 nan 0.000 0.457 106 E N 1.366 121.687 120.200 0.203 0.000 2.202 106 E HA 0.682 5.032 4.350 0.001 0.000 0.272 106 E C -1.520 175.202 176.600 0.204 0.000 0.951 106 E CA -0.864 55.596 56.400 0.099 0.000 0.813 106 E CB 1.808 31.548 29.700 0.068 0.000 1.151 106 E HN 0.680 nan 8.360 nan 0.000 0.398 107 I N 3.657 124.297 120.570 0.117 0.000 2.436 107 I HA 0.285 4.456 4.170 0.001 0.000 0.289 107 I C -0.436 175.719 176.117 0.063 0.000 1.010 107 I CA -0.724 60.648 61.300 0.120 0.000 1.098 107 I CB 1.778 39.836 38.000 0.096 0.000 1.266 107 I HN 0.326 nan 8.210 nan 0.000 0.434 108 K N 5.915 126.354 120.400 0.065 0.000 2.425 108 K HA 0.366 4.687 4.320 0.001 0.000 0.259 108 K C -0.859 175.777 176.600 0.060 0.000 0.978 108 K CA -0.210 56.111 56.287 0.056 0.000 0.883 108 K CB 1.079 33.612 32.500 0.056 0.000 1.110 108 K HN 0.423 nan 8.250 nan 0.000 0.436 109 E N 4.101 124.337 120.200 0.060 0.000 3.124 109 E HA 0.228 4.578 4.350 0.001 0.000 0.331 109 E C -0.424 176.200 176.600 0.039 0.000 1.139 109 E CA 0.489 56.932 56.400 0.073 0.000 0.949 109 E CB 0.150 29.949 29.700 0.165 0.000 1.423 109 E HN 0.837 nan 8.360 nan 0.000 0.388 110 A N 0.554 123.372 122.820 -0.004 0.000 5.584 110 A HA -0.374 3.947 4.320 0.001 0.000 0.303 110 A C 1.495 179.014 177.584 -0.109 0.000 1.923 110 A CA 1.389 53.367 52.037 -0.099 0.000 0.717 110 A CB -1.784 17.123 19.000 -0.155 0.000 1.281 110 A HN 0.962 nan 8.150 nan 0.000 0.379 111 C N -2.380 116.818 119.300 -0.170 0.000 2.576 111 C HA 0.365 4.825 4.460 0.001 0.000 0.267 111 C C 1.856 176.837 174.990 -0.014 0.000 1.364 111 C CA 1.144 60.111 59.018 -0.084 0.000 1.723 111 C CB -1.881 25.727 27.740 -0.220 0.000 1.778 111 C HN 0.709 nan 8.230 nan 0.000 0.572 112 Y N 2.604 122.821 120.300 -0.137 0.000 2.510 112 Y HA 0.270 4.821 4.550 0.002 0.000 0.273 112 Y C 2.155 178.049 175.900 -0.010 0.000 1.119 112 Y CA 0.340 58.392 58.100 -0.080 0.000 1.286 112 Y CB -0.666 37.713 38.460 -0.135 0.000 1.061 112 Y HN 0.237 nan 8.280 nan 0.000 0.542 113 G N 0.790 109.538 108.800 -0.086 0.000 2.556 113 G HA2 -0.416 3.545 3.960 0.001 0.000 0.220 113 G HA3 -0.416 3.545 3.960 0.001 0.000 0.220 113 G C 1.809 176.588 174.900 -0.201 0.000 1.156 113 G CA 1.324 46.345 45.100 -0.132 0.000 0.766 113 G HN 0.552 nan 8.290 nan 0.000 0.583 114 A N -0.550 122.174 122.820 -0.160 0.000 2.014 114 A HA 0.115 4.436 4.320 0.001 0.000 0.218 114 A C 2.504 179.916 177.584 -0.287 0.000 1.163 114 A CA 2.218 54.129 52.037 -0.210 0.000 0.652 114 A CB -0.579 18.299 19.000 -0.204 0.000 0.808 114 A HN 0.309 nan 8.150 nan 0.000 0.449 115 T N 0.219 114.613 114.554 -0.267 0.000 2.777 115 T HA 0.021 4.371 4.350 0.001 0.000 0.266 115 T C 2.268 176.708 174.700 -0.434 0.000 1.040 115 T CA 1.395 63.356 62.100 -0.231 0.000 1.141 115 T CB -0.385 68.374 68.868 -0.181 0.000 0.868 115 T HN 0.572 nan 8.240 nan 0.000 0.444 116 A N 1.557 123.987 122.820 -0.650 0.000 1.865 116 A HA 0.046 4.367 4.320 0.001 0.000 0.217 116 A C 2.647 180.117 177.584 -0.190 0.000 1.191 116 A CA 2.028 53.840 52.037 -0.375 0.000 0.623 116 A CB -1.499 17.342 19.000 -0.265 0.000 0.826 116 A HN 0.504 nan 8.150 nan 0.000 0.444 117 G N -0.333 108.363 108.800 -0.174 0.000 2.469 117 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 117 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 117 G C 1.502 176.321 174.900 -0.137 0.000 1.150 117 G CA 1.365 46.391 45.100 -0.123 0.000 0.763 117 G HN 0.539 nan 8.290 nan 0.000 0.561 118 L N 0.100 121.209 121.223 -0.190 0.000 2.056 118 L HA -0.015 4.326 4.340 0.001 0.000 0.207 118 L C 2.745 179.525 176.870 -0.150 0.000 1.078 118 L CA 1.820 56.556 54.840 -0.173 0.000 0.749 118 L CB -0.405 41.532 42.059 -0.203 0.000 0.901 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 Q N -0.441 119.246 119.800 -0.187 0.000 2.123 119 Q HA -0.068 4.273 4.340 0.001 0.000 0.199 119 Q C 2.356 178.315 176.000 -0.068 0.000 0.966 119 Q CA 1.600 57.306 55.803 -0.163 0.000 0.845 119 Q CB -0.433 28.192 28.738 -0.188 0.000 0.907 119 Q HN 0.531 nan 8.270 nan 0.000 0.439 120 L N 0.185 121.384 121.223 -0.040 0.000 2.093 120 L HA -0.104 4.236 4.340 0.001 0.000 0.208 120 L C 2.410 179.309 176.870 0.049 0.000 1.085 120 L CA 1.007 55.859 54.840 0.021 0.000 0.755 120 L CB -0.600 41.489 42.059 0.050 0.000 0.904 120 L HN 0.103 nan 8.230 nan 0.000 0.435 121 A N 0.240 123.068 122.820 0.015 0.000 1.898 121 A HA -0.233 4.088 4.320 0.001 0.000 0.216 121 A C 2.396 180.023 177.584 0.072 0.000 1.181 121 A CA 1.791 53.856 52.037 0.047 0.000 0.620 121 A CB -0.430 18.561 19.000 -0.015 0.000 0.819 121 A HN 0.327 nan 8.150 nan 0.000 0.442 122 K N -0.217 120.190 120.400 0.013 0.000 2.044 122 K HA -0.265 4.056 4.320 0.001 0.000 0.210 122 K C 1.762 178.378 176.600 0.026 0.000 1.049 122 K CA 1.947 58.238 56.287 0.006 0.000 0.927 122 K CB -0.288 32.192 32.500 -0.034 0.000 0.713 122 K HN 0.421 nan 8.250 nan 0.000 0.443 123 N N 0.316 119.036 118.700 0.033 0.000 2.069 123 N HA -0.205 4.535 4.740 0.001 0.000 0.191 123 N C 1.772 177.320 175.510 0.063 0.000 1.031 123 N CA 1.666 54.736 53.050 0.034 0.000 0.852 123 N CB -0.808 37.704 38.487 0.043 0.000 1.018 123 N HN 0.413 nan 8.380 nan 0.000 0.423 124 H N 0.707 119.799 119.070 0.037 0.000 2.319 124 H HA -0.020 4.537 4.556 0.001 0.000 0.297 124 H C 1.845 177.237 175.328 0.106 0.000 1.097 124 H CA 1.793 57.902 56.048 0.102 0.000 1.285 124 H CB -0.296 29.537 29.762 0.118 0.000 1.368 124 H HN -0.042 nan 8.280 nan 0.000 0.495 125 V N 0.600 120.529 119.914 0.024 0.000 2.515 125 V HA -0.201 3.920 4.120 0.001 0.000 0.250 125 V C 2.698 178.747 176.094 -0.074 0.000 1.058 125 V CA 1.428 63.705 62.300 -0.038 0.000 1.064 125 V CB -1.171 30.672 31.823 0.034 0.000 0.675 125 V HN 0.692 nan 8.190 nan 0.000 0.461 126 A N -0.378 122.404 122.820 -0.063 0.000 1.972 126 A HA -0.095 4.226 4.320 0.001 0.000 0.219 126 A C 2.175 179.673 177.584 -0.144 0.000 1.169 126 A CA 1.536 53.528 52.037 -0.074 0.000 0.635 126 A CB -0.361 18.608 19.000 -0.051 0.000 0.810 126 A HN 0.512 nan 8.150 nan 0.000 0.446 127 L N -1.876 119.200 121.223 -0.245 0.000 2.307 127 L HA 0.041 4.382 4.340 0.001 0.000 0.211 127 L C 0.264 176.740 176.870 -0.657 0.000 1.099 127 L CA 0.539 55.108 54.840 -0.452 0.000 0.816 127 L CB -0.098 41.614 42.059 -0.579 0.000 0.952 127 L HN 0.501 nan 8.230 nan 0.000 0.455 128 H N -1.143 117.802 119.070 -0.208 0.000 2.380 128 H HA 0.161 4.718 4.556 0.001 0.000 0.231 128 H C -1.825 173.412 175.328 -0.152 0.000 1.415 128 H CA -1.528 54.401 56.048 -0.198 0.000 1.433 128 H CB 0.495 30.063 29.762 -0.323 0.000 1.544 128 H HN -0.098 nan 8.280 nan 0.000 0.503 129 P HA -0.214 nan 4.420 nan 0.000 0.222 129 P C 0.745 178.047 177.300 0.003 0.000 1.142 129 P CA 1.241 64.331 63.100 -0.016 0.000 0.788 129 P CB 0.385 32.071 31.700 -0.023 0.000 0.767 130 D N -2.191 118.218 120.400 0.016 0.000 2.354 130 D HA -0.002 4.639 4.640 0.001 0.000 0.209 130 D C 0.576 176.892 176.300 0.026 0.000 1.015 130 D CA 0.488 54.499 54.000 0.018 0.000 0.867 130 D CB -0.053 40.758 40.800 0.018 0.000 0.933 130 D HN 0.087 nan 8.370 nan 0.000 0.520 131 K N 0.822 121.241 120.400 0.032 0.000 2.095 131 K HA 0.485 4.806 4.320 0.001 0.000 0.252 131 K C 0.088 176.734 176.600 0.076 0.000 0.977 131 K CA -0.461 55.861 56.287 0.058 0.000 0.900 131 K CB 2.116 34.660 32.500 0.073 0.000 1.060 131 K HN -0.056 nan 8.250 nan 0.000 0.449 132 K N 0.366 120.822 120.400 0.094 0.000 2.395 132 K HA 0.575 4.896 4.320 0.001 0.000 0.247 132 K C -1.021 175.635 176.600 0.093 0.000 0.973 132 K CA -0.938 55.398 56.287 0.080 0.000 0.828 132 K CB 2.201 34.726 32.500 0.041 0.000 1.272 132 K HN 0.157 nan 8.250 nan 0.000 0.439 133 V N 2.275 122.227 119.914 0.063 0.000 2.709 133 V HA 0.339 4.460 4.120 0.001 0.000 0.308 133 V C -1.256 174.820 176.094 -0.029 0.000 1.062 133 V CA -0.987 61.323 62.300 0.016 0.000 0.901 133 V CB 1.806 33.639 31.823 0.016 0.000 1.003 133 V HN 0.540 nan 8.190 nan 0.000 0.425 134 L N 5.919 127.104 121.223 -0.063 0.000 2.262 134 L HA 0.675 5.016 4.340 0.001 0.000 0.288 134 L C -0.624 176.174 176.870 -0.120 0.000 1.035 134 L CA 0.197 54.991 54.840 -0.077 0.000 0.820 134 L CB 1.328 43.340 42.059 -0.080 0.000 1.204 134 L HN 0.454 nan 8.230 nan 0.000 0.424 135 V N 6.306 126.148 119.914 -0.120 0.000 2.378 135 V HA 0.534 4.654 4.120 0.001 0.000 0.288 135 V C -0.434 175.570 176.094 -0.150 0.000 1.016 135 V CA -0.537 61.666 62.300 -0.162 0.000 0.840 135 V CB 1.792 33.506 31.823 -0.183 0.000 0.994 135 V HN 0.531 nan 8.190 nan 0.000 0.431 136 V N 4.090 123.920 119.914 -0.139 0.000 2.540 136 V HA 0.808 4.929 4.120 0.001 0.000 0.302 136 V C 0.254 176.303 176.094 -0.076 0.000 1.035 136 V CA -0.644 61.600 62.300 -0.094 0.000 0.873 136 V CB 1.938 33.720 31.823 -0.068 0.000 0.992 136 V HN 0.919 nan 8.190 nan 0.000 0.428 137 A N 3.623 126.419 122.820 -0.040 0.000 2.292 137 A HA 0.951 5.272 4.320 0.001 0.000 0.319 137 A C -0.063 177.576 177.584 0.093 0.000 1.206 137 A CA -0.200 51.844 52.037 0.012 0.000 0.835 137 A CB 1.133 20.153 19.000 0.034 0.000 1.164 137 A HN 1.514 nan 8.150 nan 0.000 0.505 138 A N 2.939 125.832 122.820 0.121 0.000 2.408 138 A HA 0.756 5.076 4.320 0.001 0.000 0.295 138 A C -1.303 176.417 177.584 0.227 0.000 1.040 138 A CA -0.505 51.648 52.037 0.193 0.000 0.707 138 A CB 1.372 20.474 19.000 0.170 0.000 1.235 138 A HN 0.756 nan 8.150 nan 0.000 0.418 139 D N 0.721 121.292 120.400 0.286 0.000 2.622 139 D HA 0.503 5.144 4.640 0.001 0.000 0.255 139 D C -1.349 175.135 176.300 0.307 0.000 1.246 139 D CA -0.155 54.034 54.000 0.316 0.000 0.795 139 D CB 1.979 43.034 40.800 0.425 0.000 1.369 139 D HN 0.450 nan 8.370 nan 0.000 0.425 140 I N 0.977 121.724 120.570 0.295 0.000 2.447 140 I HA 0.487 4.657 4.170 0.001 0.000 0.287 140 I C -0.489 175.728 176.117 0.166 0.000 1.023 140 I CA -0.735 60.703 61.300 0.231 0.000 1.083 140 I CB 1.994 40.139 38.000 0.241 0.000 1.245 140 I HN 0.316 nan 8.210 nan 0.000 0.434 141 A N 7.416 130.228 122.820 -0.014 0.000 2.316 141 A HA 0.606 4.927 4.320 0.001 0.000 0.324 141 A C -0.474 177.107 177.584 -0.004 0.000 1.375 141 A CA -0.588 51.356 52.037 -0.155 0.000 0.882 141 A CB 0.245 18.793 19.000 -0.752 0.000 1.152 141 A HN 0.605 nan 8.150 nan 0.000 0.512 142 K N 1.865 122.284 120.400 0.031 0.000 2.270 142 K HA 0.479 4.800 4.320 0.001 0.000 0.255 142 K C -0.959 175.676 176.600 0.058 0.000 0.936 142 K CA -0.423 55.995 56.287 0.218 0.000 0.809 142 K CB 1.805 34.443 32.500 0.230 0.000 1.131 142 K HN 0.679 nan 8.250 nan 0.000 0.427 143 Y N -0.055 120.443 120.300 0.330 0.000 2.526 143 Y HA 0.223 4.773 4.550 0.001 0.000 0.265 143 Y C 0.836 176.553 175.900 -0.305 0.000 1.092 143 Y CA 0.218 58.370 58.100 0.088 0.000 1.277 143 Y CB 1.635 40.145 38.460 0.082 0.000 1.228 143 Y HN 0.929 nan 8.280 nan 0.000 0.507 144 G N 0.405 109.197 108.800 -0.012 0.000 2.627 144 G HA2 0.007 3.967 3.960 0.001 0.000 0.680 144 G HA3 0.007 3.967 3.960 0.001 0.000 0.680 144 G C -1.393 173.361 174.900 -0.244 0.000 1.341 144 G CA -1.345 43.607 45.100 -0.247 0.000 0.835 144 G HN 0.045 nan 8.290 nan 0.000 0.643 145 L N 2.079 123.107 121.223 -0.326 0.000 2.483 145 L HA 0.280 4.621 4.340 0.001 0.000 0.276 145 L C 1.518 178.288 176.870 -0.167 0.000 1.213 145 L CA 0.379 55.006 54.840 -0.354 0.000 0.843 145 L CB 0.269 42.163 42.059 -0.275 0.000 1.107 145 L HN 0.754 nan 8.230 nan 0.000 0.487 146 N N -0.297 118.332 118.700 -0.119 0.000 2.714 146 N HA -0.189 4.552 4.740 0.001 0.000 0.250 146 N C -0.240 175.233 175.510 -0.062 0.000 1.117 146 N CA 0.937 53.948 53.050 -0.063 0.000 0.719 146 N CB -1.064 37.396 38.487 -0.046 0.000 1.081 146 N HN 0.646 nan 8.380 nan 0.000 0.557 147 S N -0.962 114.689 115.700 -0.081 0.000 2.669 147 S HA 0.533 5.003 4.470 0.001 0.000 0.270 147 S C 1.767 176.328 174.600 -0.066 0.000 1.225 147 S CA -0.202 57.960 58.200 -0.064 0.000 0.991 147 S CB 1.604 64.778 63.200 -0.043 0.000 0.987 147 S HN 0.389 nan 8.310 nan 0.000 0.552 148 G N 0.847 109.607 108.800 -0.065 0.000 2.404 148 G HA2 -0.030 3.931 3.960 0.001 0.000 0.215 148 G HA3 -0.030 3.931 3.960 0.001 0.000 0.215 148 G C 1.300 176.100 174.900 -0.166 0.000 1.174 148 G CA 0.609 45.658 45.100 -0.084 0.000 0.780 148 G HN 0.776 nan 8.290 nan 0.000 0.537 149 G N 0.175 108.825 108.800 -0.249 0.000 2.598 149 G HA2 -0.043 3.917 3.960 0.001 0.000 0.215 149 G HA3 -0.043 3.917 3.960 0.001 0.000 0.215 149 G C 1.312 176.049 174.900 -0.271 0.000 1.131 149 G CA 0.922 45.723 45.100 -0.497 0.000 0.785 149 G HN 0.555 nan 8.290 nan 0.000 0.539 150 E N 1.151 121.283 120.200 -0.113 0.000 2.136 150 E HA -0.195 4.156 4.350 0.001 0.000 0.202 150 E C -0.272 176.206 176.600 -0.204 0.000 1.019 150 E CA 1.532 57.881 56.400 -0.085 0.000 0.819 150 E CB -0.318 29.304 29.700 -0.131 0.000 0.739 150 E HN 0.393 nan 8.360 nan 0.000 0.458 151 P HA -0.054 nan 4.420 nan 0.000 0.233 151 P C 0.758 177.834 177.300 -0.374 0.000 1.167 151 P CA 1.436 64.164 63.100 -0.621 0.000 0.770 151 P CB 0.030 31.079 31.700 -1.085 0.000 0.837 152 T N -5.438 108.978 114.554 -0.231 0.000 3.105 152 T HA 0.165 4.516 4.350 0.001 0.000 0.253 152 T C 0.738 175.477 174.700 0.065 0.000 1.047 152 T CA -0.264 61.780 62.100 -0.094 0.000 0.944 152 T CB -0.522 68.297 68.868 -0.081 0.000 1.016 152 T HN 0.066 nan 8.240 nan 0.000 0.544 153 Q N 0.561 120.425 119.800 0.106 0.000 2.524 153 Q HA 0.546 4.886 4.340 0.001 0.000 0.246 153 Q C 0.359 176.396 176.000 0.061 0.000 1.063 153 Q CA 0.296 56.209 55.803 0.183 0.000 0.945 153 Q CB 0.638 29.531 28.738 0.257 0.000 1.292 153 Q HN 0.642 nan 8.270 nan 0.000 0.518 154 G N -1.084 107.737 108.800 0.035 0.000 2.441 154 G HA2 0.640 4.600 3.960 0.001 0.000 0.294 154 G HA3 0.640 4.600 3.960 0.001 0.000 0.294 154 G C -2.081 172.811 174.900 -0.013 0.000 1.393 154 G CA -0.113 44.982 45.100 -0.008 0.000 0.796 154 G HN 0.721 nan 8.290 nan 0.000 0.494 155 A N -1.518 121.275 122.820 -0.045 0.000 2.594 155 A HA 1.151 5.472 4.320 0.001 0.000 0.296 155 A C 0.057 177.475 177.584 -0.276 0.000 1.056 155 A CA 0.458 52.458 52.037 -0.062 0.000 0.693 155 A CB 1.290 20.311 19.000 0.036 0.000 1.278 155 A HN 2.774 nan 8.150 nan 0.000 0.408 156 G N -0.876 107.720 108.800 -0.340 0.000 2.339 156 G HA2 0.753 4.713 3.960 0.001 0.000 0.275 156 G HA3 0.753 4.713 3.960 0.001 0.000 0.275 156 G C -0.629 174.301 174.900 0.050 0.000 1.323 156 G CA 0.540 45.377 45.100 -0.438 0.000 0.927 156 G HN 2.661 nan 8.290 nan 0.000 0.486 157 A N -1.808 121.107 122.820 0.159 0.000 2.605 157 A HA 0.850 5.171 4.320 0.001 0.000 0.294 157 A C -1.538 176.180 177.584 0.224 0.000 1.062 157 A CA -0.107 52.067 52.037 0.228 0.000 0.682 157 A CB 1.751 20.922 19.000 0.287 0.000 1.278 157 A HN 1.897 nan 8.150 nan 0.000 0.410 158 V N 0.726 120.742 119.914 0.169 0.000 2.577 158 V HA 0.752 4.872 4.120 0.001 0.000 0.303 158 V C 0.238 176.383 176.094 0.084 0.000 1.042 158 V CA -0.056 62.346 62.300 0.170 0.000 0.872 158 V CB 1.605 33.530 31.823 0.170 0.000 0.998 158 V HN 1.646 nan 8.190 nan 0.000 0.423 159 A N 6.153 129.026 122.820 0.089 0.000 2.330 159 A HA 0.975 5.296 4.320 0.001 0.000 0.327 159 A C -0.661 176.938 177.584 0.025 0.000 1.155 159 A CA -0.582 51.471 52.037 0.026 0.000 0.803 159 A CB 1.214 20.228 19.000 0.024 0.000 1.208 159 A HN 0.811 nan 8.150 nan 0.000 0.477 160 M N 2.759 122.344 119.600 -0.026 0.000 2.326 160 M HA 0.374 4.854 4.480 0.001 0.000 0.306 160 M C -1.010 175.278 176.300 -0.021 0.000 1.054 160 M CA -0.194 55.097 55.300 -0.016 0.000 0.922 160 M CB 2.090 34.654 32.600 -0.061 0.000 1.632 160 M HN 0.623 nan 8.290 nan 0.000 0.436 161 L N 4.805 126.031 121.223 0.005 0.000 2.265 161 L HA 0.600 4.940 4.340 0.001 0.000 0.289 161 L C -1.314 175.560 176.870 0.006 0.000 1.033 161 L CA -0.630 54.211 54.840 0.001 0.000 0.814 161 L CB 1.033 43.099 42.059 0.010 0.000 1.203 161 L HN 0.483 nan 8.230 nan 0.000 0.423 162 V N 5.238 125.153 119.914 0.002 0.000 2.394 162 V HA 0.822 4.942 4.120 0.001 0.000 0.282 162 V C 0.319 176.428 176.094 0.025 0.000 1.031 162 V CA -0.263 62.043 62.300 0.011 0.000 0.881 162 V CB 1.034 32.858 31.823 0.002 0.000 0.982 162 V HN 0.958 nan 8.190 nan 0.000 0.451 163 A N 3.670 126.503 122.820 0.021 0.000 2.529 163 A HA 0.919 5.240 4.320 0.001 0.000 0.296 163 A C -0.274 177.318 177.584 0.013 0.000 1.205 163 A CA -0.130 51.919 52.037 0.020 0.000 0.671 163 A CB 1.586 20.593 19.000 0.013 0.000 1.301 163 A HN 0.990 nan 8.150 nan 0.000 0.450 164 S N 0.005 115.710 115.700 0.008 0.000 2.654 164 S HA 0.549 5.019 4.470 0.001 0.000 0.283 164 S C -0.414 174.186 174.600 0.001 0.000 1.180 164 S CA 0.320 58.522 58.200 0.003 0.000 1.021 164 S CB 0.803 64.002 63.200 -0.002 0.000 1.018 164 S HN 0.963 nan 8.310 nan 0.000 0.532 165 E N 0.083 120.284 120.200 0.002 0.000 2.228 165 E HA -0.104 4.247 4.350 0.001 0.000 0.213 165 E C -2.174 174.423 176.600 -0.005 0.000 1.282 165 E CA 0.540 56.941 56.400 0.001 0.000 0.707 165 E CB -2.265 27.435 29.700 -0.000 0.000 1.150 165 E HN 0.722 nan 8.360 nan 0.000 0.362 166 P HA 0.040 nan 4.420 nan 0.000 0.270 166 P C 0.520 177.809 177.300 -0.018 0.000 1.223 166 P CA 0.011 63.107 63.100 -0.006 0.000 0.785 166 P CB 0.623 32.332 31.700 0.014 0.000 0.923 167 R N 1.048 121.513 120.500 -0.059 0.000 2.280 167 R HA 0.226 4.566 4.340 0.001 0.000 0.195 167 R C 1.658 177.979 176.300 0.034 0.000 0.935 167 R CA 0.549 56.586 56.100 -0.105 0.000 1.033 167 R CB -0.023 30.017 30.300 -0.432 0.000 0.964 167 R HN 0.494 nan 8.270 nan 0.000 0.489 168 I N -0.832 119.780 120.570 0.070 0.000 3.534 168 I HA 0.100 4.271 4.170 0.001 0.000 0.251 168 I C -0.179 175.978 176.117 0.066 0.000 1.136 168 I CA -0.037 61.346 61.300 0.139 0.000 1.475 168 I CB 0.465 38.556 38.000 0.153 0.000 1.526 168 I HN -0.073 nan 8.210 nan 0.000 0.454 169 L N 1.504 122.759 121.223 0.055 0.000 2.372 169 L HA 0.667 5.008 4.340 0.001 0.000 0.274 169 L C -0.367 176.533 176.870 0.050 0.000 0.988 169 L CA -0.491 54.372 54.840 0.039 0.000 0.833 169 L CB 1.341 43.434 42.059 0.057 0.000 1.236 169 L HN 0.100 nan 8.230 nan 0.000 0.410 170 A N 6.317 129.162 122.820 0.041 0.000 2.269 170 A HA 0.615 4.936 4.320 0.001 0.000 0.302 170 A C -0.526 177.094 177.584 0.058 0.000 1.266 170 A CA -0.458 51.605 52.037 0.043 0.000 0.894 170 A CB -0.073 18.948 19.000 0.035 0.000 1.147 170 A HN 0.720 nan 8.150 nan 0.000 0.537 171 L N 3.301 124.563 121.223 0.066 0.000 2.349 171 L HA 0.295 4.636 4.340 0.001 0.000 0.275 171 L C 0.633 177.548 176.870 0.074 0.000 1.115 171 L CA -0.444 54.451 54.840 0.091 0.000 0.820 171 L CB 0.671 42.775 42.059 0.075 0.000 1.135 171 L HN 0.665 nan 8.230 nan 0.000 0.445 172 K N 2.201 122.662 120.400 0.101 0.000 2.209 172 K HA 0.275 4.596 4.320 0.001 0.000 0.238 172 K C -0.109 176.543 176.600 0.086 0.000 1.028 172 K CA -0.602 55.737 56.287 0.086 0.000 0.935 172 K CB 0.889 33.450 32.500 0.102 0.000 1.162 172 K HN 0.627 nan 8.250 nan 0.000 0.485 173 E N 0.918 121.163 120.200 0.074 0.000 3.406 173 E HA 0.102 4.453 4.350 0.001 0.000 0.210 173 E C -0.797 175.856 176.600 0.089 0.000 1.167 173 E CA -0.325 56.115 56.400 0.068 0.000 1.132 173 E CB -0.009 29.713 29.700 0.036 0.000 1.309 173 E HN 0.495 nan 8.360 nan 0.000 0.424 174 D N 0.841 121.334 120.400 0.155 0.000 2.513 174 D HA -0.004 4.637 4.640 0.001 0.000 0.222 174 D C -0.541 175.942 176.300 0.305 0.000 1.210 174 D CA -0.615 53.508 54.000 0.205 0.000 0.825 174 D CB -0.309 40.692 40.800 0.335 0.000 1.037 174 D HN 0.058 nan 8.370 nan 0.000 0.506 175 N N 0.482 119.324 118.700 0.236 0.000 2.301 175 N HA 0.112 4.853 4.740 0.001 0.000 0.267 175 N C -0.630 175.024 175.510 0.240 0.000 1.304 175 N CA 0.273 53.475 53.050 0.253 0.000 0.851 175 N CB 1.045 39.622 38.487 0.151 0.000 1.070 175 N HN -0.003 nan 8.380 nan 0.000 0.483 176 V N 3.858 123.956 119.914 0.306 0.000 2.407 176 V HA 0.414 4.534 4.120 0.001 0.000 0.291 176 V C 0.111 176.330 176.094 0.208 0.000 1.018 176 V CA -0.717 61.718 62.300 0.225 0.000 0.842 176 V CB 1.015 32.972 31.823 0.224 0.000 0.996 176 V HN 0.637 nan 8.190 nan 0.000 0.426 177 M N 5.395 125.073 119.600 0.130 0.000 2.664 177 M HA 0.793 5.273 4.480 0.001 0.000 0.314 177 M C -1.575 174.746 176.300 0.034 0.000 1.200 177 M CA -0.775 54.575 55.300 0.084 0.000 0.916 177 M CB 2.807 35.445 32.600 0.063 0.000 1.717 177 M HN 0.503 nan 8.290 nan 0.000 0.470 178 L N 1.028 122.243 121.223 -0.014 0.000 2.472 178 L HA 0.673 5.013 4.340 0.001 0.000 0.260 178 L C -1.447 175.374 176.870 -0.082 0.000 0.963 178 L CA -0.035 54.793 54.840 -0.020 0.000 0.829 178 L CB 2.790 44.865 42.059 0.027 0.000 1.348 178 L HN 0.969 nan 8.230 nan 0.000 0.408 179 T N 2.862 117.376 114.554 -0.067 0.000 2.861 179 T HA 0.575 4.925 4.350 0.001 0.000 0.287 179 T C -1.242 173.422 174.700 -0.059 0.000 1.003 179 T CA -0.499 61.544 62.100 -0.095 0.000 0.977 179 T CB 1.945 70.761 68.868 -0.086 0.000 0.996 179 T HN 0.527 nan 8.240 nan 0.000 0.448 180 Q N 1.508 121.267 119.800 -0.069 0.000 2.268 180 Q HA 0.255 4.596 4.340 0.001 0.000 0.266 180 Q C -1.639 174.314 176.000 -0.078 0.000 1.006 180 Q CA -0.874 54.902 55.803 -0.045 0.000 0.824 180 Q CB 2.332 31.067 28.738 -0.005 0.000 1.306 180 Q HN 0.512 nan 8.270 nan 0.000 0.424 181 D N 3.641 123.994 120.400 -0.078 0.000 2.402 181 D HA 0.314 4.955 4.640 0.001 0.000 0.235 181 D C -1.047 175.174 176.300 -0.132 0.000 1.226 181 D CA 0.166 54.083 54.000 -0.138 0.000 0.918 181 D CB 0.116 40.864 40.800 -0.086 0.000 1.043 181 D HN 0.432 nan 8.370 nan 0.000 0.506 182 I N 3.701 124.149 120.570 -0.204 0.000 2.534 182 I HA 0.123 4.294 4.170 0.001 0.000 0.288 182 I C -0.708 175.270 176.117 -0.232 0.000 1.077 182 I CA -0.982 60.254 61.300 -0.107 0.000 1.051 182 I CB 1.880 39.891 38.000 0.017 0.000 1.234 182 I HN 0.199 nan 8.210 nan 0.000 0.425 183 Y N 5.098 125.340 120.300 -0.098 0.000 2.735 183 Y HA 0.027 4.577 4.550 0.001 0.000 0.354 183 Y C 1.407 177.385 175.900 0.130 0.000 1.288 183 Y CA -0.394 57.575 58.100 -0.219 0.000 1.836 183 Y CB -0.254 37.739 38.460 -0.778 0.000 1.920 183 Y HN 0.583 nan 8.280 nan 0.000 0.438 184 D N 0.457 121.068 120.400 0.351 0.000 2.183 184 D HA -0.095 4.546 4.640 0.001 0.000 0.205 184 D C 0.177 176.904 176.300 0.711 0.000 0.962 184 D CA 0.591 54.879 54.000 0.479 0.000 0.849 184 D CB 0.253 41.299 40.800 0.410 0.000 0.978 184 D HN 0.328 nan 8.370 nan 0.000 0.488 185 F N -0.147 120.150 119.950 0.578 0.000 2.622 185 F HA 0.457 4.984 4.527 0.001 0.000 0.318 185 F C -2.028 174.155 175.800 0.640 0.000 1.135 185 F CA -1.068 57.259 58.000 0.545 0.000 1.015 185 F CB 1.299 40.513 39.000 0.356 0.000 1.275 185 F HN 0.026 nan 8.300 nan 0.000 0.457 186 W N 4.861 126.143 121.300 -0.030 0.000 2.937 186 W HA 0.730 5.391 4.660 0.003 0.000 0.360 186 W C -2.220 174.215 176.519 -0.140 0.000 1.215 186 W CA -1.273 56.108 57.345 0.060 0.000 1.183 186 W CB 1.241 30.836 29.460 0.225 0.000 1.458 186 W HN 0.710 nan 8.180 nan 0.000 0.574 187 R N 2.242 122.766 120.500 0.041 0.000 2.810 187 R HA 0.334 4.675 4.340 0.001 0.000 0.280 187 R C -2.783 173.511 176.300 -0.011 0.000 1.517 187 R CA -1.389 54.636 56.100 -0.123 0.000 1.063 187 R CB 1.513 31.784 30.300 -0.049 0.000 1.275 187 R HN 0.252 nan 8.270 nan 0.000 0.464 188 P HA 0.040 nan 4.420 nan 0.000 0.269 188 P C -0.519 176.772 177.300 -0.014 0.000 1.215 188 P CA -0.001 63.051 63.100 -0.080 0.000 0.780 188 P CB 0.616 32.127 31.700 -0.315 0.000 0.898 189 T N 1.409 115.987 114.554 0.041 0.000 2.934 189 T HA 0.309 4.660 4.350 0.001 0.000 0.306 189 T C 1.432 176.188 174.700 0.093 0.000 1.042 189 T CA 1.232 63.367 62.100 0.059 0.000 1.145 189 T CB -0.128 68.771 68.868 0.051 0.000 0.982 189 T HN 0.834 nan 8.240 nan 0.000 0.544 190 G N 1.978 110.828 108.800 0.083 0.000 2.241 190 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 190 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 190 G C -0.060 174.901 174.900 0.103 0.000 0.998 190 G CA -0.252 44.901 45.100 0.088 0.000 0.621 190 G HN 0.810 nan 8.290 nan 0.000 0.519 191 H N 1.444 120.489 119.070 -0.043 0.000 2.761 191 H HA 0.467 5.023 4.556 0.001 0.000 0.284 191 H C -1.160 174.094 175.328 -0.123 0.000 1.105 191 H CA -1.518 54.489 56.048 -0.070 0.000 1.352 191 H CB 1.516 31.235 29.762 -0.071 0.000 1.423 191 H HN 0.099 nan 8.280 nan 0.000 0.464 192 P HA -0.136 nan 4.420 nan 0.000 0.217 192 P C -0.547 176.514 177.300 -0.399 0.000 1.150 192 P CA 1.272 64.152 63.100 -0.366 0.000 0.832 192 P CB 0.293 31.614 31.700 -0.632 0.000 0.787 193 Y N -0.979 119.307 120.300 -0.023 0.000 2.420 193 Y HA 0.390 4.941 4.550 0.001 0.000 0.334 193 Y C -1.955 173.895 175.900 -0.084 0.000 1.094 193 Y CA -3.473 54.603 58.100 -0.040 0.000 1.126 193 Y CB 0.010 38.466 38.460 -0.006 0.000 1.217 193 Y HN -0.128 nan 8.280 nan 0.000 0.462 194 P HA 0.177 nan 4.420 nan 0.000 0.276 194 P C -0.671 176.389 177.300 -0.401 0.000 1.244 194 P CA -0.248 62.632 63.100 -0.367 0.000 0.801 194 P CB 0.897 32.121 31.700 -0.793 0.000 1.006 195 M N 1.555 120.703 119.600 -0.754 0.000 2.144 195 M HA 0.289 4.770 4.480 0.001 0.000 0.356 195 M C -0.541 175.266 176.300 -0.820 0.000 1.217 195 M CA -0.561 54.190 55.300 -0.916 0.000 1.087 195 M CB 1.038 32.530 32.600 -1.846 0.000 1.609 195 M HN 0.065 nan 8.290 nan 0.000 0.467 196 V N 3.039 122.741 119.914 -0.354 0.000 2.531 196 V HA 0.280 4.400 4.120 0.001 0.000 0.301 196 V C -0.552 175.619 176.094 0.128 0.000 1.034 196 V CA -0.852 61.433 62.300 -0.026 0.000 0.865 196 V CB 2.150 34.038 31.823 0.109 0.000 0.995 196 V HN 0.689 nan 8.190 nan 0.000 0.424 197 D N 3.682 124.262 120.400 0.300 0.000 2.473 197 D HA 0.345 4.986 4.640 0.001 0.000 0.226 197 D C 1.198 177.648 176.300 0.250 0.000 1.089 197 D CA 0.241 54.412 54.000 0.285 0.000 0.883 197 D CB 1.711 42.729 40.800 0.364 0.000 1.029 197 D HN 0.550 nan 8.370 nan 0.000 0.517 198 G N 4.405 113.313 108.800 0.180 0.000 2.514 198 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 198 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 198 G C -0.825 174.168 174.900 0.155 0.000 1.198 198 G CA 0.609 45.803 45.100 0.157 0.000 0.780 198 G HN 0.448 nan 8.290 nan 0.000 0.565 199 P HA -0.018 nan 4.420 nan 0.000 0.217 199 P C 1.965 179.349 177.300 0.140 0.000 1.150 199 P CA 0.421 63.592 63.100 0.119 0.000 0.832 199 P CB -0.064 31.695 31.700 0.099 0.000 0.787 200 L N -0.955 120.370 121.223 0.170 0.000 2.156 200 L HA -0.024 4.317 4.340 0.001 0.000 0.208 200 L C 2.318 179.322 176.870 0.223 0.000 1.095 200 L CA 1.779 56.732 54.840 0.189 0.000 0.770 200 L CB -1.424 40.764 42.059 0.215 0.000 0.914 200 L HN -0.123 nan 8.230 nan 0.000 0.439 201 S N -0.660 115.189 115.700 0.249 0.000 2.368 201 S HA -0.173 4.297 4.470 0.001 0.000 0.224 201 S C 1.813 176.535 174.600 0.204 0.000 1.029 201 S CA 1.572 59.941 58.200 0.281 0.000 0.988 201 S CB -0.296 63.088 63.200 0.307 0.000 0.838 201 S HN 0.638 nan 8.310 nan 0.000 0.462 202 N N 0.956 119.750 118.700 0.156 0.000 2.013 202 N HA -0.092 4.649 4.740 0.001 0.000 0.195 202 N C 1.765 177.352 175.510 0.128 0.000 1.051 202 N CA 1.953 55.070 53.050 0.112 0.000 0.851 202 N CB -0.205 38.340 38.487 0.097 0.000 1.044 202 N HN 0.493 nan 8.380 nan 0.000 0.422 203 E N -0.812 119.460 120.200 0.120 0.000 2.118 203 E HA -0.157 4.194 4.350 0.001 0.000 0.195 203 E C 1.696 178.370 176.600 0.124 0.000 0.992 203 E CA 1.507 57.971 56.400 0.106 0.000 0.804 203 E CB -0.156 29.601 29.700 0.094 0.000 0.741 203 E HN 0.419 nan 8.360 nan 0.000 0.458 204 T N 0.244 114.901 114.554 0.171 0.000 2.821 204 T HA -0.174 4.176 4.350 0.001 0.000 0.267 204 T C 1.577 176.405 174.700 0.213 0.000 1.046 204 T CA 1.119 63.349 62.100 0.216 0.000 1.139 204 T CB -0.340 68.701 68.868 0.290 0.000 0.871 204 T HN 0.313 nan 8.240 nan 0.000 0.454 205 Y N 1.545 121.812 120.300 -0.056 0.000 2.184 205 Y HA 0.003 4.554 4.550 0.001 0.000 0.290 205 Y C 1.990 177.825 175.900 -0.108 0.000 1.129 205 Y CA 0.975 58.852 58.100 -0.373 0.000 1.144 205 Y CB -0.365 37.815 38.460 -0.467 0.000 0.995 205 Y HN 0.104 nan 8.280 nan 0.000 0.513 206 I N 0.252 120.805 120.570 -0.027 0.000 2.226 206 I HA -0.298 3.872 4.170 0.001 0.000 0.245 206 I C 2.320 178.403 176.117 -0.056 0.000 1.100 206 I CA 1.157 62.396 61.300 -0.101 0.000 1.374 206 I CB -0.423 37.576 38.000 -0.002 0.000 1.057 206 I HN 0.327 nan 8.210 nan 0.000 0.413 207 Q N 0.115 119.922 119.800 0.010 0.000 2.123 207 Q HA -0.100 4.241 4.340 0.001 0.000 0.199 207 Q C 2.474 178.502 176.000 0.047 0.000 0.966 207 Q CA 1.281 57.104 55.803 0.033 0.000 0.845 207 Q CB -0.176 28.598 28.738 0.060 0.000 0.907 207 Q HN 0.415 nan 8.270 nan 0.000 0.439 208 S N 0.788 116.553 115.700 0.108 0.000 2.356 208 S HA -0.115 4.356 4.470 0.001 0.000 0.223 208 S C 1.561 176.241 174.600 0.132 0.000 1.032 208 S CA 0.911 59.240 58.200 0.215 0.000 1.005 208 S CB -0.352 63.145 63.200 0.493 0.000 0.867 208 S HN 0.414 nan 8.310 nan 0.000 0.449 209 F N 2.684 122.460 119.950 -0.290 0.000 2.126 209 F HA -0.126 4.401 4.527 0.001 0.000 0.299 209 F C 2.222 177.853 175.800 -0.282 0.000 1.096 209 F CA 1.033 58.604 58.000 -0.715 0.000 1.255 209 F CB -0.776 37.467 39.000 -1.262 0.000 0.997 209 F HN 0.168 nan 8.300 nan 0.000 0.479 210 A N 0.298 122.964 122.820 -0.257 0.000 1.851 210 A HA -0.266 4.054 4.320 0.001 0.000 0.216 210 A C 2.164 179.649 177.584 -0.166 0.000 1.195 210 A CA 2.009 53.915 52.037 -0.218 0.000 0.622 210 A CB -1.120 17.851 19.000 -0.048 0.000 0.831 210 A HN 0.595 nan 8.150 nan 0.000 0.444 211 Q N -0.792 118.958 119.800 -0.084 0.000 2.096 211 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 211 Q C 2.156 178.117 176.000 -0.064 0.000 0.982 211 Q CA 1.722 57.498 55.803 -0.045 0.000 0.850 211 Q CB -0.388 28.353 28.738 0.005 0.000 0.901 211 Q HN 0.467 nan 8.270 nan 0.000 0.422 212 V N 0.364 120.241 119.914 -0.061 0.000 2.358 212 V HA -0.215 3.906 4.120 0.001 0.000 0.246 212 V C 1.765 177.748 176.094 -0.184 0.000 1.047 212 V CA 1.441 63.725 62.300 -0.026 0.000 1.035 212 V CB -0.566 31.356 31.823 0.164 0.000 0.658 212 V HN 0.629 nan 8.190 nan 0.000 0.452 213 W N 1.079 121.993 121.300 -0.643 0.000 2.355 213 W HA -0.180 4.481 4.660 0.001 0.000 0.309 213 W C 2.008 178.250 176.519 -0.462 0.000 1.206 213 W CA 1.857 58.685 57.345 -0.863 0.000 1.284 213 W CB -0.339 28.384 29.460 -1.228 0.000 1.145 213 W HN 0.348 nan 8.180 nan 0.000 0.502 214 D N 0.612 120.845 120.400 -0.279 0.000 2.123 214 D HA -0.239 4.402 4.640 0.001 0.000 0.196 214 D C 1.822 177.959 176.300 -0.272 0.000 0.992 214 D CA 2.075 55.923 54.000 -0.253 0.000 0.833 214 D CB -0.519 40.233 40.800 -0.080 0.000 0.954 214 D HN 0.258 nan 8.370 nan 0.000 0.455 215 E N 0.153 120.235 120.200 -0.197 0.000 2.047 215 E HA -0.192 4.159 4.350 0.001 0.000 0.191 215 E C 2.028 178.524 176.600 -0.172 0.000 0.987 215 E CA 1.103 57.421 56.400 -0.137 0.000 0.799 215 E CB -0.333 29.329 29.700 -0.063 0.000 0.752 215 E HN 0.374 nan 8.360 nan 0.000 0.449 216 H N 0.527 119.416 119.070 -0.302 0.000 2.353 216 H HA -0.096 4.461 4.556 0.001 0.000 0.300 216 H C 2.013 177.099 175.328 -0.402 0.000 1.090 216 H CA 1.964 57.841 56.048 -0.284 0.000 1.327 216 H CB 0.092 29.678 29.762 -0.292 0.000 1.383 216 H HN 0.158 nan 8.280 nan 0.000 0.508 217 K N 0.926 120.976 120.400 -0.584 0.000 2.057 217 K HA -0.134 4.186 4.320 0.001 0.000 0.207 217 K C 2.459 178.849 176.600 -0.349 0.000 1.049 217 K CA 1.333 57.277 56.287 -0.572 0.000 0.931 217 K CB -0.018 32.064 32.500 -0.697 0.000 0.714 217 K HN 0.138 nan 8.250 nan 0.000 0.440 218 K N 0.538 120.768 120.400 -0.283 0.000 2.097 218 K HA -0.140 4.181 4.320 0.001 0.000 0.206 218 K C 1.820 178.314 176.600 -0.177 0.000 1.049 218 K CA 1.323 57.499 56.287 -0.185 0.000 0.933 218 K CB 0.108 32.523 32.500 -0.142 0.000 0.717 218 K HN 0.146 nan 8.250 nan 0.000 0.442 219 R N -0.697 119.672 120.500 -0.218 0.000 2.246 219 R HA 0.008 4.348 4.340 0.001 0.000 0.199 219 R C 1.640 177.804 176.300 -0.226 0.000 0.984 219 R CA 1.388 57.373 56.100 -0.191 0.000 1.015 219 R CB 0.378 30.578 30.300 -0.168 0.000 0.930 219 R HN 0.328 nan 8.270 nan 0.000 0.475 220 T N -4.970 109.390 114.554 -0.324 0.000 3.016 220 T HA 0.218 4.569 4.350 0.001 0.000 0.271 220 T C 1.377 175.949 174.700 -0.212 0.000 0.968 220 T CA 0.398 62.323 62.100 -0.291 0.000 0.891 220 T CB 1.143 69.740 68.868 -0.452 0.000 1.149 220 T HN 0.244 nan 8.240 nan 0.000 0.524 221 G N 1.887 110.558 108.800 -0.215 0.000 2.196 221 G HA2 -0.237 3.723 3.960 0.001 0.000 0.268 221 G HA3 -0.237 3.723 3.960 0.001 0.000 0.268 221 G C -0.019 174.807 174.900 -0.122 0.000 0.975 221 G CA 0.515 45.527 45.100 -0.146 0.000 0.648 221 G HN 0.676 nan 8.290 nan 0.000 0.538 222 L N 0.545 121.681 121.223 -0.145 0.000 2.349 222 L HA 0.588 4.929 4.340 0.001 0.000 0.275 222 L C 0.400 177.234 176.870 -0.061 0.000 1.115 222 L CA -0.604 54.202 54.840 -0.056 0.000 0.820 222 L CB 1.019 43.092 42.059 0.022 0.000 1.135 222 L HN 0.107 nan 8.230 nan 0.000 0.445 223 D N 0.674 121.133 120.400 0.098 0.000 2.654 223 D HA 0.272 4.913 4.640 0.001 0.000 0.255 223 D C 0.712 177.312 176.300 0.500 0.000 1.101 223 D CA -0.570 53.587 54.000 0.261 0.000 1.116 223 D CB 1.281 42.224 40.800 0.238 0.000 1.348 223 D HN 0.218 nan 8.370 nan 0.000 0.609 224 F N 0.883 121.210 119.950 0.627 0.000 2.202 224 F HA -0.087 4.440 4.527 0.001 0.000 0.301 224 F C 2.359 178.361 175.800 0.336 0.000 1.082 224 F CA 1.402 59.662 58.000 0.433 0.000 1.313 224 F CB -0.597 38.494 39.000 0.151 0.000 1.024 224 F HN 0.378 nan 8.300 nan 0.000 0.495 225 A N -0.341 122.724 122.820 0.410 0.000 1.972 225 A HA -0.180 4.141 4.320 0.001 0.000 0.219 225 A C 1.811 179.515 177.584 0.200 0.000 1.169 225 A CA 1.890 54.080 52.037 0.255 0.000 0.635 225 A CB -0.673 18.437 19.000 0.184 0.000 0.810 225 A HN 0.331 nan 8.150 nan 0.000 0.446 226 D N -2.045 118.467 120.400 0.187 0.000 2.349 226 D HA 0.045 4.685 4.640 0.001 0.000 0.224 226 D C -0.693 175.550 176.300 -0.095 0.000 1.029 226 D CA 0.565 54.574 54.000 0.015 0.000 0.879 226 D CB 0.033 40.784 40.800 -0.082 0.000 0.906 226 D HN 0.522 nan 8.370 nan 0.000 0.528 227 Y N 0.981 121.395 120.300 0.190 0.000 2.335 227 Y HA 0.134 4.685 4.550 0.001 0.000 0.338 227 Y C 1.261 177.254 175.900 0.155 0.000 0.977 227 Y CA -0.851 57.357 58.100 0.181 0.000 1.114 227 Y CB 1.595 40.205 38.460 0.249 0.000 1.182 227 Y HN -0.244 nan 8.280 nan 0.000 0.463 228 D N 2.262 122.812 120.400 0.249 0.000 2.183 228 D HA 0.099 4.740 4.640 0.001 0.000 0.203 228 D C 0.274 176.685 176.300 0.185 0.000 0.969 228 D CA 1.007 55.112 54.000 0.174 0.000 0.842 228 D CB 0.487 41.355 40.800 0.112 0.000 0.957 228 D HN 0.502 nan 8.370 nan 0.000 0.484 229 A N -0.025 122.927 122.820 0.219 0.000 2.608 229 A HA 0.627 4.948 4.320 0.001 0.000 0.292 229 A C -1.783 175.899 177.584 0.163 0.000 1.066 229 A CA -0.615 51.527 52.037 0.174 0.000 0.676 229 A CB 1.133 20.197 19.000 0.107 0.000 1.277 229 A HN 0.050 nan 8.150 nan 0.000 0.413 230 L N 0.599 121.911 121.223 0.150 0.000 2.386 230 L HA 0.793 5.134 4.340 0.001 0.000 0.271 230 L C 0.145 177.067 176.870 0.087 0.000 0.993 230 L CA -0.651 54.231 54.840 0.069 0.000 0.819 230 L CB 2.177 44.359 42.059 0.206 0.000 1.294 230 L HN 0.969 nan 8.230 nan 0.000 0.414 231 A N 2.722 125.465 122.820 -0.127 0.000 2.342 231 A HA 0.899 5.220 4.320 0.001 0.000 0.323 231 A C -1.379 176.084 177.584 -0.201 0.000 1.125 231 A CA -0.285 51.727 52.037 -0.040 0.000 0.785 231 A CB 0.876 19.800 19.000 -0.127 0.000 1.221 231 A HN 0.468 nan 8.150 nan 0.000 0.463 232 F N 0.075 120.082 119.950 0.095 0.000 2.563 232 F HA 0.460 4.987 4.527 0.001 0.000 0.316 232 F C 0.357 176.257 175.800 0.166 0.000 1.076 232 F CA -0.373 57.743 58.000 0.194 0.000 0.921 232 F CB 1.890 41.042 39.000 0.253 0.000 1.209 232 F HN 0.806 nan 8.300 nan 0.000 0.462 233 H N 3.463 122.757 119.070 0.372 0.000 2.562 233 H HA 0.733 5.290 4.556 0.001 0.000 0.352 233 H C -0.835 174.727 175.328 0.389 0.000 1.125 233 H CA -0.494 55.711 56.048 0.261 0.000 1.379 233 H CB 0.819 30.739 29.762 0.264 0.000 1.464 233 H HN 0.553 nan 8.280 nan 0.000 0.563 234 I N 1.857 121.996 120.570 -0.718 0.000 2.775 234 I HA 0.334 4.505 4.170 0.001 0.000 0.295 234 I C -2.792 172.944 176.117 -0.634 0.000 1.287 234 I CA -2.361 58.603 61.300 -0.559 0.000 1.029 234 I CB 3.076 40.942 38.000 -0.223 0.000 1.282 234 I HN 0.422 nan 8.210 nan 0.000 0.426 235 P HA 0.133 nan 4.420 nan 0.000 0.245 235 P C -0.837 176.466 177.300 0.005 0.000 1.199 235 P CA 0.691 63.706 63.100 -0.142 0.000 0.807 235 P CB 0.121 31.784 31.700 -0.062 0.000 1.002 236 Y N -6.500 113.684 120.300 -0.193 0.000 2.583 236 Y HA 0.354 4.904 4.550 0.001 0.000 0.330 236 Y C 1.096 176.929 175.900 -0.111 0.000 1.185 236 Y CA -0.962 57.056 58.100 -0.137 0.000 1.107 236 Y CB -0.733 37.654 38.460 -0.122 0.000 1.344 236 Y HN -0.492 nan 8.280 nan 0.000 0.463 237 T N 0.685 115.290 114.554 0.085 0.000 2.624 237 T HA -0.295 4.055 4.350 0.001 0.000 0.266 237 T C 1.603 176.362 174.700 0.098 0.000 1.050 237 T CA 2.595 64.741 62.100 0.077 0.000 1.163 237 T CB -0.217 68.677 68.868 0.043 0.000 0.861 237 T HN 0.706 nan 8.240 nan 0.000 0.443 238 K N -0.196 120.297 120.400 0.157 0.000 2.280 238 K HA -0.063 4.258 4.320 0.001 0.000 0.202 238 K C 2.231 178.763 176.600 -0.115 0.000 1.047 238 K CA 0.929 57.270 56.287 0.090 0.000 0.942 238 K CB -0.166 32.472 32.500 0.230 0.000 0.739 238 K HN 0.229 nan 8.250 nan 0.000 0.457 239 M N -0.053 119.290 119.600 -0.429 0.000 2.123 239 M HA -0.009 4.472 4.480 0.001 0.000 0.263 239 M C 1.864 177.940 176.300 -0.373 0.000 1.069 239 M CA 1.746 56.688 55.300 -0.597 0.000 1.133 239 M CB -0.745 31.113 32.600 -1.236 0.000 1.356 239 M HN 0.125 nan 8.290 nan 0.000 0.415 240 G N -0.821 107.749 108.800 -0.382 0.000 2.448 240 G HA2 -0.201 3.759 3.960 0.001 0.000 0.218 240 G HA3 -0.201 3.759 3.960 0.001 0.000 0.218 240 G C 1.674 175.949 174.900 -1.043 0.000 1.135 240 G CA 0.835 45.592 45.100 -0.572 0.000 0.784 240 G HN 0.512 nan 8.290 nan 0.000 0.543 241 K N 0.278 120.220 120.400 -0.764 0.000 2.057 241 K HA -0.037 4.284 4.320 0.001 0.000 0.206 241 K C 2.346 178.644 176.600 -0.503 0.000 1.050 241 K CA 0.829 56.690 56.287 -0.710 0.000 0.935 241 K CB -0.007 32.342 32.500 -0.252 0.000 0.715 241 K HN -0.014 nan 8.250 nan 0.000 0.439 242 K N 0.292 120.481 120.400 -0.351 0.000 2.097 242 K HA -0.050 4.271 4.320 0.001 0.000 0.205 242 K C 2.045 178.465 176.600 -0.301 0.000 1.050 242 K CA 1.206 57.343 56.287 -0.250 0.000 0.938 242 K CB -0.220 32.191 32.500 -0.148 0.000 0.718 242 K HN 0.222 nan 8.250 nan 0.000 0.442 243 A N 1.580 124.165 122.820 -0.392 0.000 1.897 243 A HA -0.105 4.216 4.320 0.001 0.000 0.215 243 A C 2.124 179.316 177.584 -0.652 0.000 1.181 243 A CA 0.849 52.602 52.037 -0.472 0.000 0.620 243 A CB -0.396 18.223 19.000 -0.635 0.000 0.821 243 A HN 0.129 nan 8.150 nan 0.000 0.443 244 L N -0.052 120.641 121.223 -0.882 0.000 2.005 244 L HA -0.089 4.251 4.340 0.001 0.000 0.207 244 L C 2.436 178.992 176.870 -0.524 0.000 1.072 244 L CA 1.756 56.097 54.840 -0.832 0.000 0.744 244 L CB -1.272 40.212 42.059 -0.958 0.000 0.895 244 L HN 0.430 nan 8.230 nan 0.000 0.433 245 L N -0.166 120.792 121.223 -0.440 0.000 2.013 245 L HA -0.242 4.098 4.340 0.001 0.000 0.212 245 L C 2.679 179.408 176.870 -0.235 0.000 1.073 245 L CA 1.481 56.137 54.840 -0.307 0.000 0.753 245 L CB -0.742 41.171 42.059 -0.243 0.000 0.890 245 L HN 0.325 nan 8.230 nan 0.000 0.432 246 A N -0.755 121.944 122.820 -0.201 0.000 2.024 246 A HA -0.233 4.088 4.320 0.001 0.000 0.220 246 A C 2.256 179.783 177.584 -0.095 0.000 1.164 246 A CA 1.887 53.851 52.037 -0.123 0.000 0.643 246 A CB -0.274 18.671 19.000 -0.092 0.000 0.806 246 A HN 0.216 nan 8.150 nan 0.000 0.451 247 K N -0.415 119.914 120.400 -0.117 0.000 2.334 247 K HA 0.234 4.555 4.320 0.001 0.000 0.195 247 K C 1.259 177.743 176.600 -0.193 0.000 1.045 247 K CA 0.653 56.897 56.287 -0.072 0.000 1.004 247 K CB -0.066 32.492 32.500 0.096 0.000 0.837 247 K HN 0.650 nan 8.250 nan 0.000 0.510 248 I N -1.545 118.783 120.570 -0.403 0.000 3.904 248 I HA 0.177 4.348 4.170 0.001 0.000 0.333 248 I C 1.314 177.271 176.117 -0.267 0.000 1.361 248 I CA 0.194 61.177 61.300 -0.529 0.000 1.116 248 I CB 0.207 37.724 38.000 -0.804 0.000 1.028 248 I HN -0.029 nan 8.210 nan 0.000 0.398 249 S N 2.422 118.019 115.700 -0.172 0.000 2.387 249 S HA -0.271 4.200 4.470 0.001 0.000 0.230 249 S C 1.480 176.038 174.600 -0.069 0.000 1.035 249 S CA 1.806 59.940 58.200 -0.109 0.000 1.014 249 S CB -0.735 62.419 63.200 -0.078 0.000 0.836 249 S HN 0.752 nan 8.310 nan 0.000 0.466 250 D N 0.444 120.819 120.400 -0.041 0.000 2.328 250 D HA 0.117 4.757 4.640 0.001 0.000 0.226 250 D C 0.576 176.880 176.300 0.007 0.000 1.066 250 D CA -0.036 53.961 54.000 -0.005 0.000 0.861 250 D CB -0.323 40.492 40.800 0.026 0.000 0.912 250 D HN 0.353 nan 8.370 nan 0.000 0.521 251 Q N 0.660 120.446 119.800 -0.023 0.000 2.249 251 Q HA 0.280 4.620 4.340 0.001 0.000 0.226 251 Q C 0.512 176.504 176.000 -0.013 0.000 0.983 251 Q CA -0.201 55.602 55.803 -0.001 0.000 0.930 251 Q CB 0.753 29.462 28.738 -0.049 0.000 1.193 251 Q HN 0.307 nan 8.270 nan 0.000 0.508 252 T N -2.386 112.172 114.554 0.006 0.000 2.918 252 T HA 0.099 4.449 4.350 0.001 0.000 0.302 252 T C 1.039 175.729 174.700 -0.016 0.000 1.045 252 T CA -0.395 61.706 62.100 0.001 0.000 1.114 252 T CB 0.696 69.574 68.868 0.016 0.000 0.965 252 T HN 0.466 nan 8.240 nan 0.000 0.540 253 E N 1.454 121.644 120.200 -0.018 0.000 2.086 253 E HA -0.244 4.106 4.350 0.001 0.000 0.200 253 E C 2.423 179.010 176.600 -0.022 0.000 1.012 253 E CA 1.481 57.865 56.400 -0.026 0.000 0.812 253 E CB -0.443 29.246 29.700 -0.019 0.000 0.743 253 E HN 0.853 nan 8.360 nan 0.000 0.453 254 A N 1.172 123.987 122.820 -0.008 0.000 1.930 254 A HA -0.195 4.125 4.320 0.001 0.000 0.217 254 A C 2.045 179.631 177.584 0.002 0.000 1.175 254 A CA 1.125 53.162 52.037 -0.000 0.000 0.627 254 A CB -0.231 18.775 19.000 0.010 0.000 0.815 254 A HN 0.063 nan 8.150 nan 0.000 0.443 255 E N 0.039 120.242 120.200 0.005 0.000 2.150 255 E HA -0.166 4.185 4.350 0.001 0.000 0.193 255 E C 2.174 178.757 176.600 -0.029 0.000 0.985 255 E CA 1.137 57.546 56.400 0.015 0.000 0.814 255 E CB -0.244 29.477 29.700 0.036 0.000 0.752 255 E HN 0.779 nan 8.360 nan 0.000 0.466 256 Q N -0.061 119.701 119.800 -0.064 0.000 2.123 256 Q HA -0.078 4.263 4.340 0.001 0.000 0.199 256 Q C 2.017 177.969 176.000 -0.079 0.000 0.966 256 Q CA 0.730 56.464 55.803 -0.114 0.000 0.845 256 Q CB 0.023 28.688 28.738 -0.122 0.000 0.907 256 Q HN 0.330 nan 8.270 nan 0.000 0.439 257 E N 0.756 120.929 120.200 -0.045 0.000 2.106 257 E HA -0.173 4.178 4.350 0.001 0.000 0.192 257 E C 2.050 178.643 176.600 -0.011 0.000 0.984 257 E CA 0.574 56.957 56.400 -0.028 0.000 0.806 257 E CB -0.016 29.674 29.700 -0.017 0.000 0.750 257 E HN 0.189 nan 8.360 nan 0.000 0.458 258 R N 0.913 121.414 120.500 0.002 0.000 2.075 258 R HA -0.114 4.227 4.340 0.001 0.000 0.232 258 R C 2.288 178.610 176.300 0.037 0.000 1.126 258 R CA 1.082 57.198 56.100 0.027 0.000 0.963 258 R CB -0.147 30.181 30.300 0.046 0.000 0.858 258 R HN 0.108 nan 8.270 nan 0.000 0.435 259 I N 0.826 121.406 120.570 0.018 0.000 2.315 259 I HA -0.269 3.902 4.170 0.001 0.000 0.248 259 I C 2.105 178.237 176.117 0.025 0.000 1.117 259 I CA 1.035 62.351 61.300 0.026 0.000 1.404 259 I CB -0.137 37.823 38.000 -0.067 0.000 1.071 259 I HN 0.201 nan 8.210 nan 0.000 0.419 260 L N 0.378 121.590 121.223 -0.017 0.000 2.109 260 L HA -0.116 4.225 4.340 0.001 0.000 0.207 260 L C 2.873 179.779 176.870 0.060 0.000 1.086 260 L CA 1.029 55.877 54.840 0.014 0.000 0.760 260 L CB -0.692 41.346 42.059 -0.033 0.000 0.910 260 L HN 0.226 nan 8.230 nan 0.000 0.437 261 A N 0.059 122.897 122.820 0.029 0.000 1.865 261 A HA -0.209 4.112 4.320 0.001 0.000 0.217 261 A C 2.344 179.944 177.584 0.027 0.000 1.191 261 A CA 1.444 53.493 52.037 0.020 0.000 0.623 261 A CB -0.400 18.609 19.000 0.015 0.000 0.826 261 A HN 0.217 nan 8.150 nan 0.000 0.444 262 R N -1.658 118.876 120.500 0.056 0.000 2.096 262 R HA -0.116 4.224 4.340 0.001 0.000 0.235 262 R C 1.956 178.303 176.300 0.079 0.000 1.127 262 R CA 1.562 57.702 56.100 0.066 0.000 0.968 262 R CB -1.281 29.080 30.300 0.102 0.000 0.861 262 R HN 0.760 nan 8.270 nan 0.000 0.440 263 Y N 1.991 122.284 120.300 -0.012 0.000 2.200 263 Y HA -0.119 4.432 4.550 0.001 0.000 0.290 263 Y C 2.070 177.940 175.900 -0.051 0.000 1.137 263 Y CA 1.387 59.471 58.100 -0.027 0.000 1.163 263 Y CB -0.026 38.374 38.460 -0.100 0.000 0.988 263 Y HN -0.038 nan 8.280 nan 0.000 0.518 264 E N 0.677 120.793 120.200 -0.140 0.000 2.118 264 E HA -0.222 4.128 4.350 0.001 0.000 0.195 264 E C 2.003 178.466 176.600 -0.227 0.000 0.992 264 E CA 1.642 57.909 56.400 -0.220 0.000 0.804 264 E CB -0.138 29.513 29.700 -0.082 0.000 0.741 264 E HN 0.696 nan 8.360 nan 0.000 0.458 265 E N 0.171 120.282 120.200 -0.149 0.000 2.204 265 E HA -0.107 4.244 4.350 0.001 0.000 0.194 265 E C 2.020 178.506 176.600 -0.190 0.000 0.989 265 E CA 1.110 57.425 56.400 -0.142 0.000 0.824 265 E CB 0.012 29.666 29.700 -0.076 0.000 0.756 265 E HN 0.175 nan 8.360 nan 0.000 0.477 266 S N 0.966 116.546 115.700 -0.201 0.000 2.453 266 S HA -0.075 4.395 4.470 0.001 0.000 0.231 266 S C 1.848 176.293 174.600 -0.259 0.000 1.005 266 S CA 0.507 58.593 58.200 -0.189 0.000 0.949 266 S CB -0.471 62.668 63.200 -0.103 0.000 0.774 266 S HN 0.426 nan 8.310 nan 0.000 0.510 267 I N -2.104 118.245 120.570 -0.367 0.000 3.891 267 I HA 0.419 4.589 4.170 0.001 0.000 0.331 267 I C 1.334 177.309 176.117 -0.237 0.000 1.406 267 I CA -0.373 60.732 61.300 -0.325 0.000 1.139 267 I CB -0.294 37.426 38.000 -0.466 0.000 1.056 267 I HN 0.081 nan 8.210 nan 0.000 0.399 268 I N 0.604 121.020 120.570 -0.256 0.000 2.113 268 I HA -0.273 3.898 4.170 0.001 0.000 0.238 268 I C 2.255 178.294 176.117 -0.131 0.000 1.070 268 I CA 1.843 63.008 61.300 -0.226 0.000 1.332 268 I CB -0.473 37.334 38.000 -0.322 0.000 1.044 268 I HN 0.238 nan 8.210 nan 0.000 0.402 269 Y N 1.221 121.435 120.300 -0.144 0.000 2.242 269 Y HA -0.159 4.391 4.550 0.001 0.000 0.291 269 Y C 2.983 178.756 175.900 -0.213 0.000 1.137 269 Y CA 0.865 58.857 58.100 -0.180 0.000 1.181 269 Y CB -1.125 37.146 38.460 -0.315 0.000 0.989 269 Y HN 0.169 nan 8.280 nan 0.000 0.527 270 S N -0.186 115.477 115.700 -0.063 0.000 2.399 270 S HA -0.164 4.306 4.470 0.001 0.000 0.231 270 S C 1.935 176.489 174.600 -0.077 0.000 1.022 270 S CA 0.924 59.063 58.200 -0.101 0.000 0.983 270 S CB -0.291 62.837 63.200 -0.120 0.000 0.803 270 S HN 0.418 nan 8.310 nan 0.000 0.480 271 R N 0.846 121.304 120.500 -0.069 0.000 2.237 271 R HA 0.114 4.455 4.340 0.001 0.000 0.219 271 R C 1.693 177.970 176.300 -0.038 0.000 1.080 271 R CA 0.704 56.775 56.100 -0.048 0.000 0.995 271 R CB -0.039 30.238 30.300 -0.040 0.000 0.875 271 R HN 0.343 nan 8.270 nan 0.000 0.462 272 R N -0.784 119.691 120.500 -0.041 0.000 2.397 272 R HA 0.128 4.469 4.340 0.001 0.000 0.241 272 R C 1.035 177.291 176.300 -0.074 0.000 0.914 272 R CA -0.030 56.033 56.100 -0.062 0.000 1.071 272 R CB 0.997 31.266 30.300 -0.051 0.000 1.116 272 R HN 0.002 nan 8.270 nan 0.000 0.524 273 V N -1.265 118.607 119.914 -0.071 0.000 3.159 273 V HA 0.376 4.497 4.120 0.001 0.000 0.234 273 V C 0.850 176.904 176.094 -0.066 0.000 1.313 273 V CA 0.607 62.861 62.300 -0.077 0.000 1.271 273 V CB 0.974 32.724 31.823 -0.121 0.000 1.053 273 V HN 0.498 nan 8.190 nan 0.000 0.476 274 G N 1.115 109.873 108.800 -0.069 0.000 2.422 274 G HA2 -0.143 3.818 3.960 0.001 0.000 0.607 274 G HA3 -0.143 3.818 3.960 0.001 0.000 0.607 274 G C -0.876 173.987 174.900 -0.061 0.000 1.270 274 G CA -0.149 44.917 45.100 -0.057 0.000 0.992 274 G HN 0.345 nan 8.290 nan 0.000 0.499 275 N N 0.119 118.787 118.700 -0.054 0.000 2.420 275 N HA 0.385 5.125 4.740 0.001 0.000 0.262 275 N C 0.871 176.298 175.510 -0.138 0.000 1.144 275 N CA -0.425 52.576 53.050 -0.081 0.000 0.952 275 N CB 0.932 39.387 38.487 -0.053 0.000 1.081 275 N HN 0.435 nan 8.380 nan 0.000 0.480 276 L N 5.359 126.557 121.223 -0.042 0.000 2.700 276 L HA 0.222 4.563 4.340 0.001 0.000 0.234 276 L C 0.221 177.194 176.870 0.171 0.000 1.156 276 L CA -0.038 54.810 54.840 0.013 0.000 0.946 276 L CB -1.210 40.875 42.059 0.043 0.000 1.216 276 L HN 0.493 nan 8.230 nan 0.000 0.493 277 Y N -0.809 119.614 120.300 0.205 0.000 2.798 277 Y HA -0.555 3.996 4.550 0.002 0.000 0.472 277 Y C 2.590 178.641 175.900 0.253 0.000 1.128 277 Y CA 1.908 60.156 58.100 0.247 0.000 2.775 277 Y CB -2.081 36.474 38.460 0.159 0.000 1.152 277 Y HN 0.337 nan 8.280 nan 0.000 0.616 278 T N -1.932 112.855 114.554 0.387 0.000 2.849 278 T HA -0.030 4.320 4.350 0.001 0.000 0.270 278 T C 1.797 176.690 174.700 0.320 0.000 1.066 278 T CA 1.734 63.991 62.100 0.262 0.000 1.130 278 T CB -0.986 67.978 68.868 0.160 0.000 0.864 278 T HN 0.810 nan 8.240 nan 0.000 0.481 279 G N 0.288 109.266 108.800 0.296 0.000 3.088 279 G HA2 0.133 4.093 3.960 0.001 0.000 0.217 279 G HA3 0.133 4.093 3.960 0.001 0.000 0.217 279 G C 1.500 176.558 174.900 0.262 0.000 1.159 279 G CA 0.553 45.835 45.100 0.304 0.000 0.760 279 G HN 0.525 nan 8.290 nan 0.000 0.550 280 S N 0.725 116.574 115.700 0.248 0.000 2.368 280 S HA -0.221 4.249 4.470 0.001 0.000 0.226 280 S C 2.347 176.991 174.600 0.072 0.000 1.044 280 S CA 1.759 60.038 58.200 0.130 0.000 1.062 280 S CB -0.272 62.996 63.200 0.113 0.000 0.931 280 S HN 0.339 nan 8.310 nan 0.000 0.440 281 L N 0.387 121.667 121.223 0.095 0.000 2.083 281 L HA 0.009 4.349 4.340 0.001 0.000 0.209 281 L C 1.946 178.625 176.870 -0.318 0.000 1.083 281 L CA 1.914 56.663 54.840 -0.150 0.000 0.752 281 L CB -0.981 40.873 42.059 -0.342 0.000 0.899 281 L HN 0.455 nan 8.230 nan 0.000 0.433 282 Y N -1.408 118.938 120.300 0.077 0.000 2.439 282 Y HA -0.088 4.462 4.550 0.001 0.000 0.292 282 Y C 2.181 178.087 175.900 0.010 0.000 1.130 282 Y CA 1.041 59.174 58.100 0.056 0.000 1.254 282 Y CB -0.398 38.107 38.460 0.074 0.000 1.000 282 Y HN 0.264 nan 8.280 nan 0.000 0.554 283 L N -0.114 121.136 121.223 0.045 0.000 2.095 283 L HA 0.094 4.435 4.340 0.001 0.000 0.204 283 L C 2.354 179.177 176.870 -0.079 0.000 1.080 283 L CA 1.966 56.726 54.840 -0.133 0.000 0.759 283 L CB -1.129 40.785 42.059 -0.241 0.000 0.914 283 L HN 0.148 nan 8.230 nan 0.000 0.439 284 G N -0.099 108.664 108.800 -0.062 0.000 2.440 284 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 284 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 284 G C 1.573 176.451 174.900 -0.037 0.000 1.154 284 G CA 1.089 46.154 45.100 -0.060 0.000 0.767 284 G HN 0.427 nan 8.290 nan 0.000 0.552 285 L N 0.623 121.829 121.223 -0.029 0.000 2.027 285 L HA 0.115 4.456 4.340 0.001 0.000 0.206 285 L C 2.658 179.569 176.870 0.068 0.000 1.074 285 L CA 1.323 56.164 54.840 0.003 0.000 0.745 285 L CB -0.438 41.627 42.059 0.012 0.000 0.898 285 L HN 0.254 nan 8.230 nan 0.000 0.433 286 I N -0.967 119.671 120.570 0.114 0.000 2.163 286 I HA -0.350 3.820 4.170 0.001 0.000 0.243 286 I C 2.700 178.945 176.117 0.212 0.000 1.085 286 I CA 1.634 63.055 61.300 0.202 0.000 1.347 286 I CB -0.536 37.587 38.000 0.206 0.000 1.044 286 I HN 0.375 nan 8.210 nan 0.000 0.408 287 S N 0.670 116.446 115.700 0.126 0.000 2.374 287 S HA -0.219 4.251 4.470 0.001 0.000 0.227 287 S C 1.983 176.527 174.600 -0.093 0.000 1.037 287 S CA 1.535 59.667 58.200 -0.113 0.000 1.024 287 S CB -0.267 62.788 63.200 -0.242 0.000 0.861 287 S HN 0.230 nan 8.310 nan 0.000 0.456 288 L N 1.405 122.612 121.223 -0.027 0.000 2.046 288 L HA 0.065 4.406 4.340 0.001 0.000 0.208 288 L C 2.181 179.080 176.870 0.048 0.000 1.077 288 L CA 1.587 56.422 54.840 -0.008 0.000 0.747 288 L CB -0.964 41.095 42.059 0.000 0.000 0.896 288 L HN 0.383 nan 8.230 nan 0.000 0.432 289 L N -1.250 120.032 121.223 0.097 0.000 2.093 289 L HA -0.182 4.159 4.340 0.001 0.000 0.208 289 L C 2.204 179.218 176.870 0.240 0.000 1.085 289 L CA 1.256 56.210 54.840 0.189 0.000 0.755 289 L CB -0.485 41.705 42.059 0.220 0.000 0.904 289 L HN 0.325 nan 8.230 nan 0.000 0.435 290 E N -0.588 119.733 120.200 0.202 0.000 2.340 290 E HA -0.011 4.340 4.350 0.001 0.000 0.194 290 E C 1.292 177.942 176.600 0.083 0.000 0.996 290 E CA 0.279 56.796 56.400 0.195 0.000 0.869 290 E CB 0.170 30.086 29.700 0.360 0.000 0.835 290 E HN 0.480 nan 8.360 nan 0.000 0.493 291 N N 0.644 119.335 118.700 -0.015 0.000 2.348 291 N HA 0.075 4.816 4.740 0.001 0.000 0.183 291 N C 0.193 175.686 175.510 -0.028 0.000 1.094 291 N CA 0.167 53.174 53.050 -0.071 0.000 0.885 291 N CB 0.726 39.081 38.487 -0.220 0.000 1.065 291 N HN -0.059 nan 8.380 nan 0.000 0.472 292 A N 1.763 124.587 122.820 0.007 0.000 2.666 292 A HA 0.202 4.523 4.320 0.001 0.000 0.301 292 A C 1.512 179.133 177.584 0.061 0.000 1.470 292 A CA -0.176 51.879 52.037 0.029 0.000 1.159 292 A CB -0.461 18.563 19.000 0.041 0.000 1.116 292 A HN 0.302 nan 8.150 nan 0.000 0.548 293 T N -0.504 114.074 114.554 0.040 0.000 2.881 293 T HA -0.179 4.172 4.350 0.001 0.000 0.270 293 T C 1.370 176.106 174.700 0.060 0.000 1.068 293 T CA 2.063 64.191 62.100 0.047 0.000 1.131 293 T CB -0.679 68.205 68.868 0.027 0.000 0.871 293 T HN 0.690 nan 8.240 nan 0.000 0.479 294 T N -0.002 114.589 114.554 0.060 0.000 3.107 294 T HA 0.416 4.767 4.350 0.001 0.000 0.249 294 T C 0.779 175.533 174.700 0.091 0.000 1.096 294 T CA -0.415 61.724 62.100 0.066 0.000 1.012 294 T CB -0.363 68.537 68.868 0.054 0.000 0.977 294 T HN 0.345 nan 8.240 nan 0.000 0.527 295 L N 1.464 122.757 121.223 0.116 0.000 2.464 295 L HA 0.526 4.867 4.340 0.001 0.000 0.264 295 L C 0.673 177.674 176.870 0.219 0.000 1.199 295 L CA -0.128 54.797 54.840 0.141 0.000 0.818 295 L CB 0.906 43.035 42.059 0.118 0.000 1.102 295 L HN 0.198 nan 8.230 nan 0.000 0.473 296 T N 0.287 114.970 114.554 0.215 0.000 2.739 296 T HA 0.554 4.904 4.350 0.001 0.000 0.303 296 T C -1.123 173.740 174.700 0.273 0.000 1.389 296 T CA -0.235 62.034 62.100 0.282 0.000 1.001 296 T CB 1.328 70.287 68.868 0.152 0.000 1.436 296 T HN 0.709 nan 8.240 nan 0.000 0.500 297 A N 0.428 123.431 122.820 0.305 0.000 2.546 297 A HA 0.503 4.824 4.320 0.001 0.000 0.243 297 A C 1.588 179.241 177.584 0.116 0.000 1.063 297 A CA 1.109 53.281 52.037 0.225 0.000 0.757 297 A CB -1.272 17.848 19.000 0.201 0.000 0.991 297 A HN 2.214 nan 8.150 nan 0.000 0.503 298 G N 2.300 111.144 108.800 0.073 0.000 2.232 298 G HA2 -0.240 3.721 3.960 0.001 0.000 0.226 298 G HA3 -0.240 3.721 3.960 0.001 0.000 0.226 298 G C 0.237 175.153 174.900 0.027 0.000 0.996 298 G CA 0.209 45.336 45.100 0.045 0.000 0.626 298 G HN 0.907 nan 8.290 nan 0.000 0.509 299 N N 1.054 119.771 118.700 0.028 0.000 2.453 299 N HA 0.365 5.105 4.740 0.001 0.000 0.253 299 N C -0.143 175.374 175.510 0.013 0.000 1.252 299 N CA 0.055 53.121 53.050 0.026 0.000 0.917 299 N CB 0.266 38.774 38.487 0.036 0.000 1.117 299 N HN 0.179 nan 8.380 nan 0.000 0.442 300 Q N 1.804 121.618 119.800 0.023 0.000 2.271 300 Q HA 0.422 4.762 4.340 0.001 0.000 0.258 300 Q C -0.510 175.591 176.000 0.168 0.000 0.936 300 Q CA -0.188 55.636 55.803 0.034 0.000 0.909 300 Q CB 1.923 30.593 28.738 -0.112 0.000 1.253 300 Q HN 0.497 nan 8.270 nan 0.000 0.440 301 I N 1.330 121.990 120.570 0.151 0.000 2.362 301 I HA 0.389 4.559 4.170 0.001 0.000 0.289 301 I C 0.506 176.658 176.117 0.058 0.000 0.994 301 I CA -0.783 60.592 61.300 0.126 0.000 1.158 301 I CB 1.908 39.904 38.000 -0.007 0.000 1.315 301 I HN 0.515 nan 8.210 nan 0.000 0.451 302 G N 6.581 115.343 108.800 -0.062 0.000 2.377 302 G HA2 0.654 4.614 3.960 0.001 0.000 0.299 302 G HA3 0.654 4.614 3.960 0.001 0.000 0.299 302 G C -1.027 173.479 174.900 -0.656 0.000 1.150 302 G CA -0.354 44.403 45.100 -0.573 0.000 0.847 302 G HN 0.389 nan 8.290 nan 0.000 0.501 303 L N 1.781 122.342 121.223 -1.103 0.000 2.372 303 L HA 0.392 4.733 4.340 0.001 0.000 0.274 303 L C -0.928 175.461 176.870 -0.801 0.000 0.988 303 L CA -0.561 53.671 54.840 -1.012 0.000 0.833 303 L CB 1.928 43.121 42.059 -1.442 0.000 1.236 303 L HN 0.520 nan 8.230 nan 0.000 0.410 304 F N 3.268 122.902 119.950 -0.527 0.000 2.361 304 F HA 0.632 5.160 4.527 0.001 0.000 0.364 304 F C 0.156 175.974 175.800 0.030 0.000 1.117 304 F CA -0.296 57.643 58.000 -0.103 0.000 1.071 304 F CB 1.375 40.318 39.000 -0.095 0.000 1.188 304 F HN 0.388 nan 8.300 nan 0.000 0.464 305 S N 6.471 121.877 115.700 -0.490 0.000 2.451 305 S HA 0.542 5.013 4.470 0.001 0.000 0.301 305 S C -1.575 172.779 174.600 -0.409 0.000 1.116 305 S CA -0.292 57.768 58.200 -0.233 0.000 1.093 305 S CB 0.474 63.809 63.200 0.225 0.000 1.017 305 S HN 0.668 nan 8.310 nan 0.000 0.482 306 Y N 2.330 122.404 120.300 -0.377 0.000 2.512 306 Y HA 0.672 5.223 4.550 0.001 0.000 0.348 306 Y C -0.196 175.575 175.900 -0.216 0.000 0.990 306 Y CA -0.482 57.458 58.100 -0.267 0.000 1.033 306 Y CB 1.985 40.459 38.460 0.022 0.000 1.259 306 Y HN 0.778 nan 8.280 nan 0.000 0.461 307 G N 2.661 110.950 108.800 -0.852 0.000 2.739 307 G HA2 0.452 4.413 3.960 0.001 0.000 0.291 307 G HA3 0.452 4.413 3.960 0.001 0.000 0.291 307 G C -1.450 172.930 174.900 -0.866 0.000 1.478 307 G CA -0.788 43.948 45.100 -0.607 0.000 1.062 307 G HN 0.663 nan 8.290 nan 0.000 0.532 308 S N -0.059 115.371 115.700 -0.448 0.000 2.563 308 S HA 0.467 4.938 4.470 0.001 0.000 0.284 308 S C 1.549 176.091 174.600 -0.096 0.000 1.331 308 S CA 1.320 59.444 58.200 -0.126 0.000 1.047 308 S CB 1.180 64.430 63.200 0.082 0.000 0.859 308 S HN 2.063 nan 8.310 nan 0.000 0.514 309 G N 0.510 109.292 108.800 -0.029 0.000 2.307 309 G HA2 0.104 4.065 3.960 0.001 0.000 0.210 309 G HA3 0.104 4.065 3.960 0.001 0.000 0.210 309 G C -0.078 174.700 174.900 -0.204 0.000 1.005 309 G CA -0.031 44.987 45.100 -0.136 0.000 0.634 309 G HN 1.445 nan 8.290 nan 0.000 0.496 310 A N -0.942 121.779 122.820 -0.165 0.000 2.574 310 A HA 0.874 5.194 4.320 0.001 0.000 0.297 310 A C -0.995 176.419 177.584 -0.284 0.000 1.062 310 A CA 0.092 51.996 52.037 -0.220 0.000 0.686 310 A CB 2.093 21.018 19.000 -0.125 0.000 1.285 310 A HN 1.370 nan 8.150 nan 0.000 0.403 311 V N 0.010 119.648 119.914 -0.460 0.000 2.914 311 V HA 0.959 5.079 4.120 0.001 0.000 0.314 311 V C 0.172 175.933 176.094 -0.555 0.000 1.084 311 V CA 0.145 62.144 62.300 -0.503 0.000 0.963 311 V CB 1.896 33.269 31.823 -0.750 0.000 1.025 311 V HN 1.946 nan 8.190 nan 0.000 0.432 312 A N 2.596 125.173 122.820 -0.406 0.000 2.604 312 A HA 0.898 5.219 4.320 0.001 0.000 0.295 312 A C -1.158 176.393 177.584 -0.055 0.000 1.067 312 A CA -0.488 51.455 52.037 -0.156 0.000 0.683 312 A CB 2.120 21.274 19.000 0.257 0.000 1.281 312 A HN 0.878 nan 8.150 nan 0.000 0.407 313 E N 0.246 120.503 120.200 0.096 0.000 2.390 313 E HA 0.616 4.967 4.350 0.001 0.000 0.280 313 E C -2.203 174.643 176.600 0.410 0.000 0.992 313 E CA -0.498 56.069 56.400 0.278 0.000 0.790 313 E CB 1.706 31.636 29.700 0.382 0.000 1.248 313 E HN 0.782 nan 8.360 nan 0.000 0.447 314 F N 4.827 124.941 119.950 0.274 0.000 2.540 314 F HA 0.725 5.252 4.527 0.001 0.000 0.317 314 F C -1.678 174.244 175.800 0.204 0.000 1.104 314 F CA -0.542 57.548 58.000 0.149 0.000 0.913 314 F CB 1.002 40.028 39.000 0.044 0.000 1.170 314 F HN 0.469 nan 8.300 nan 0.000 0.450 315 F N 1.082 120.633 119.950 -0.666 0.000 2.711 315 F HA 0.834 5.362 4.527 0.001 0.000 0.313 315 F C -1.432 174.055 175.800 -0.522 0.000 1.141 315 F CA -1.000 56.764 58.000 -0.394 0.000 0.941 315 F CB 1.273 40.203 39.000 -0.117 0.000 1.349 315 F HN 0.308 nan 8.300 nan 0.000 0.464 316 T N 0.135 114.669 114.554 -0.034 0.000 2.908 316 T HA 0.811 5.162 4.350 0.001 0.000 0.290 316 T C -0.422 174.344 174.700 0.109 0.000 1.034 316 T CA -0.611 61.481 62.100 -0.014 0.000 1.010 316 T CB 1.721 70.682 68.868 0.155 0.000 1.068 316 T HN 1.110 nan 8.240 nan 0.000 0.481 317 G N 0.428 109.264 108.800 0.060 0.000 2.612 317 G HA2 0.643 4.604 3.960 0.001 0.000 0.298 317 G HA3 0.643 4.604 3.960 0.001 0.000 0.298 317 G C -1.699 173.224 174.900 0.038 0.000 1.336 317 G CA -0.548 44.596 45.100 0.074 0.000 0.953 317 G HN 0.685 nan 8.290 nan 0.000 0.482 318 E N 1.054 121.270 120.200 0.026 0.000 2.212 318 E HA 0.407 4.758 4.350 0.001 0.000 0.268 318 E C -0.370 176.213 176.600 -0.027 0.000 0.902 318 E CA -0.825 55.577 56.400 0.004 0.000 0.779 318 E CB 1.388 31.098 29.700 0.016 0.000 1.172 318 E HN 0.189 nan 8.360 nan 0.000 0.409 319 L N 4.187 125.369 121.223 -0.069 0.000 2.410 319 L HA 0.153 4.494 4.340 0.001 0.000 0.273 319 L C -0.162 176.717 176.870 0.014 0.000 1.144 319 L CA 0.103 54.851 54.840 -0.153 0.000 0.863 319 L CB 0.808 42.687 42.059 -0.299 0.000 1.140 319 L HN 0.466 nan 8.230 nan 0.000 0.463 320 V N 3.546 123.503 119.914 0.071 0.000 2.649 320 V HA 0.276 4.397 4.120 0.001 0.000 0.292 320 V C 0.896 177.143 176.094 0.255 0.000 1.055 320 V CA -0.923 61.462 62.300 0.141 0.000 1.023 320 V CB 1.487 33.378 31.823 0.113 0.000 0.992 320 V HN 0.936 nan 8.190 nan 0.000 0.480 321 A N 3.935 126.859 122.820 0.174 0.000 2.545 321 A HA 0.482 4.803 4.320 0.001 0.000 0.253 321 A C 1.451 179.129 177.584 0.157 0.000 1.074 321 A CA 0.656 52.790 52.037 0.161 0.000 0.760 321 A CB -0.800 18.260 19.000 0.100 0.000 1.005 321 A HN 2.159 nan 8.150 nan 0.000 0.506 322 G N 1.778 110.652 108.800 0.122 0.000 2.175 322 G HA2 -0.348 3.612 3.960 0.001 0.000 0.244 322 G HA3 -0.348 3.612 3.960 0.001 0.000 0.244 322 G C 0.676 175.660 174.900 0.140 0.000 0.982 322 G CA 0.982 46.131 45.100 0.082 0.000 0.641 322 G HN 1.930 nan 8.290 nan 0.000 0.527 323 Y N 0.818 121.217 120.300 0.165 0.000 2.193 323 Y HA -0.065 4.486 4.550 0.001 0.000 0.285 323 Y C 2.369 178.378 175.900 0.182 0.000 1.166 323 Y CA 2.083 60.299 58.100 0.194 0.000 1.181 323 Y CB -0.720 37.814 38.460 0.124 0.000 0.976 323 Y HN 0.390 nan 8.280 nan 0.000 0.520 324 Q N 1.035 120.371 119.800 -0.773 0.000 2.515 324 Q HA -0.125 4.216 4.340 0.001 0.000 0.215 324 Q C 0.760 176.643 176.000 -0.195 0.000 0.983 324 Q CA 1.801 57.304 55.803 -0.499 0.000 0.905 324 Q CB -0.687 27.677 28.738 -0.624 0.000 0.961 324 Q HN 0.737 nan 8.270 nan 0.000 0.503 325 N N -0.488 118.105 118.700 -0.178 0.000 2.236 325 N HA 0.035 4.776 4.740 0.001 0.000 0.196 325 N C -0.355 174.859 175.510 -0.493 0.000 1.114 325 N CA 0.006 52.867 53.050 -0.316 0.000 0.859 325 N CB 0.564 38.807 38.487 -0.406 0.000 0.982 325 N HN 0.266 nan 8.380 nan 0.000 0.493 326 H N 0.157 119.247 119.070 0.033 0.000 2.591 326 H HA 0.264 4.821 4.556 0.001 0.000 0.241 326 H C -0.420 174.959 175.328 0.084 0.000 1.292 326 H CA -0.112 55.969 56.048 0.056 0.000 1.022 326 H CB 0.625 30.431 29.762 0.073 0.000 1.875 326 H HN 0.058 nan 8.280 nan 0.000 0.570 327 L N 0.196 121.495 121.223 0.128 0.000 2.299 327 L HA 0.382 4.722 4.340 0.001 0.000 0.268 327 L C 0.686 177.576 176.870 0.034 0.000 1.012 327 L CA -0.901 54.026 54.840 0.144 0.000 0.816 327 L CB 1.290 43.456 42.059 0.179 0.000 1.355 327 L HN 0.034 nan 8.230 nan 0.000 0.457 328 Q N 0.021 119.793 119.800 -0.047 0.000 2.129 328 Q HA 0.160 4.500 4.340 0.001 0.000 0.274 328 Q C 0.584 176.323 176.000 -0.435 0.000 0.854 328 Q CA -0.197 55.401 55.803 -0.341 0.000 1.123 328 Q CB 1.211 29.565 28.738 -0.639 0.000 1.226 328 Q HN 0.541 nan 8.270 nan 0.000 0.454 329 K N 1.758 122.137 120.400 -0.035 0.000 1.986 329 K HA -0.318 4.003 4.320 0.001 0.000 0.230 329 K C 1.130 177.752 176.600 0.036 0.000 1.048 329 K CA 2.644 59.024 56.287 0.155 0.000 1.008 329 K CB 0.216 32.809 32.500 0.154 0.000 0.737 329 K HN 0.209 nan 8.250 nan 0.000 0.447 330 E N -0.378 119.820 120.200 -0.003 0.000 2.170 330 E HA -0.291 4.060 4.350 0.001 0.000 0.229 330 E C 1.957 178.518 176.600 -0.065 0.000 1.074 330 E CA 2.777 59.163 56.400 -0.023 0.000 0.930 330 E CB -1.021 28.656 29.700 -0.039 0.000 0.806 330 E HN 0.384 nan 8.360 nan 0.000 0.478 331 T N -0.321 114.143 114.554 -0.149 0.000 2.788 331 T HA -0.154 4.197 4.350 0.001 0.000 0.268 331 T C 1.579 176.175 174.700 -0.173 0.000 1.044 331 T CA 1.729 63.730 62.100 -0.165 0.000 1.139 331 T CB -0.426 68.300 68.868 -0.236 0.000 0.867 331 T HN 0.351 nan 8.240 nan 0.000 0.454 332 H N 0.242 119.195 119.070 -0.196 0.000 2.326 332 H HA 0.102 4.658 4.556 0.001 0.000 0.301 332 H C 2.231 177.425 175.328 -0.224 0.000 1.081 332 H CA 0.818 56.641 56.048 -0.374 0.000 1.334 332 H CB -0.112 29.463 29.762 -0.311 0.000 1.385 332 H HN 0.188 nan 8.280 nan 0.000 0.504 333 L N 0.231 121.487 121.223 0.056 0.000 2.093 333 L HA -0.157 4.184 4.340 0.001 0.000 0.208 333 L C 2.813 179.683 176.870 0.000 0.000 1.085 333 L CA 0.771 55.649 54.840 0.065 0.000 0.755 333 L CB -0.327 41.794 42.059 0.102 0.000 0.904 333 L HN 0.331 nan 8.230 nan 0.000 0.435 334 A N -0.149 122.656 122.820 -0.024 0.000 1.873 334 A HA -0.215 4.105 4.320 0.001 0.000 0.215 334 A C 2.220 179.770 177.584 -0.057 0.000 1.186 334 A CA 1.505 53.522 52.037 -0.033 0.000 0.616 334 A CB -0.760 18.219 19.000 -0.035 0.000 0.823 334 A HN 0.283 nan 8.150 nan 0.000 0.442 335 L N -0.193 120.973 121.223 -0.094 0.000 2.021 335 L HA -0.218 4.123 4.340 0.001 0.000 0.215 335 L C 2.474 179.257 176.870 -0.146 0.000 1.074 335 L CA 1.899 56.652 54.840 -0.145 0.000 0.760 335 L CB -0.313 41.593 42.059 -0.255 0.000 0.889 335 L HN 0.449 nan 8.230 nan 0.000 0.433 336 L N -1.298 119.853 121.223 -0.121 0.000 2.044 336 L HA -0.175 4.166 4.340 0.001 0.000 0.205 336 L C 2.172 178.979 176.870 -0.105 0.000 1.075 336 L CA 1.162 55.936 54.840 -0.109 0.000 0.747 336 L CB -0.839 41.186 42.059 -0.056 0.000 0.903 336 L HN 0.257 nan 8.230 nan 0.000 0.435 337 D N 0.205 120.569 120.400 -0.060 0.000 2.178 337 D HA -0.154 4.487 4.640 0.001 0.000 0.201 337 D C 1.497 177.789 176.300 -0.013 0.000 0.980 337 D CA 1.139 55.117 54.000 -0.038 0.000 0.842 337 D CB -0.391 40.402 40.800 -0.012 0.000 0.948 337 D HN 0.450 nan 8.370 nan 0.000 0.472 338 N N 0.048 118.735 118.700 -0.022 0.000 2.398 338 N HA 0.039 4.779 4.740 0.001 0.000 0.188 338 N C 0.202 175.711 175.510 -0.003 0.000 1.122 338 N CA -0.181 52.864 53.050 -0.008 0.000 0.866 338 N CB 0.501 38.976 38.487 -0.020 0.000 0.970 338 N HN 0.047 nan 8.380 nan 0.000 0.462 339 R N 0.739 121.249 120.500 0.016 0.000 2.679 339 R HA 0.171 4.512 4.340 0.001 0.000 0.269 339 R C -0.069 176.329 176.300 0.163 0.000 1.076 339 R CA 0.295 56.428 56.100 0.055 0.000 1.160 339 R CB 0.537 30.934 30.300 0.161 0.000 1.054 339 R HN -0.060 nan 8.270 nan 0.000 0.507 340 T N 1.597 116.194 114.554 0.072 0.000 2.799 340 T HA 0.074 4.425 4.350 0.001 0.000 0.286 340 T C -0.150 174.556 174.700 0.010 0.000 0.973 340 T CA -0.497 61.659 62.100 0.092 0.000 1.035 340 T CB 1.051 69.996 68.868 0.127 0.000 0.932 340 T HN 0.419 nan 8.240 nan 0.000 0.469 341 E N 3.863 123.962 120.200 -0.168 0.000 2.105 341 E HA 0.243 4.594 4.350 0.001 0.000 0.285 341 E C -0.497 175.961 176.600 -0.238 0.000 1.055 341 E CA -0.375 55.693 56.400 -0.554 0.000 0.843 341 E CB 0.378 29.777 29.700 -0.501 0.000 1.067 341 E HN 0.511 nan 8.360 nan 0.000 0.398 342 L N 3.213 124.315 121.223 -0.203 0.000 2.395 342 L HA 0.216 4.557 4.340 0.001 0.000 0.269 342 L C 0.765 177.598 176.870 -0.063 0.000 1.133 342 L CA -0.564 54.239 54.840 -0.061 0.000 0.812 342 L CB 1.261 43.326 42.059 0.009 0.000 1.125 342 L HN 0.559 nan 8.230 nan 0.000 0.452 343 S N 1.345 117.038 115.700 -0.012 0.000 2.669 343 S HA 0.303 4.773 4.470 0.001 0.000 0.270 343 S C 1.256 175.887 174.600 0.052 0.000 1.225 343 S CA -0.880 57.320 58.200 -0.000 0.000 0.991 343 S CB 1.368 64.575 63.200 0.010 0.000 0.987 343 S HN 0.446 nan 8.310 nan 0.000 0.552 344 I N 1.016 121.621 120.570 0.059 0.000 2.264 344 I HA -0.181 3.989 4.170 0.001 0.000 0.248 344 I C 2.749 178.955 176.117 0.148 0.000 1.111 344 I CA 1.792 63.174 61.300 0.136 0.000 1.382 344 I CB -2.082 35.968 38.000 0.084 0.000 1.060 344 I HN 0.878 nan 8.210 nan 0.000 0.418 345 A N 0.714 123.577 122.820 0.071 0.000 1.845 345 A HA -0.217 4.103 4.320 0.001 0.000 0.215 345 A C 2.234 179.838 177.584 0.034 0.000 1.195 345 A CA 1.642 53.702 52.037 0.039 0.000 0.616 345 A CB -0.738 18.275 19.000 0.021 0.000 0.832 345 A HN 0.448 nan 8.150 nan 0.000 0.443 346 E N -1.450 118.772 120.200 0.037 0.000 2.070 346 E HA -0.276 4.075 4.350 0.001 0.000 0.197 346 E C 1.893 178.515 176.600 0.037 0.000 1.004 346 E CA 1.737 58.147 56.400 0.017 0.000 0.805 346 E CB -0.440 29.263 29.700 0.004 0.000 0.744 346 E HN 0.790 nan 8.360 nan 0.000 0.451 347 Y N 2.003 122.282 120.300 -0.035 0.000 2.165 347 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 347 Y C 1.723 177.642 175.900 0.033 0.000 1.155 347 Y CA 1.841 59.934 58.100 -0.012 0.000 1.164 347 Y CB -0.144 38.301 38.460 -0.024 0.000 0.978 347 Y HN -0.010 nan 8.280 nan 0.000 0.513 348 E N -0.049 119.985 120.200 -0.275 0.000 2.274 348 E HA -0.088 4.263 4.350 0.001 0.000 0.194 348 E C 2.290 178.801 176.600 -0.149 0.000 0.996 348 E CA 0.651 56.841 56.400 -0.351 0.000 0.840 348 E CB -0.198 29.391 29.700 -0.185 0.000 0.772 348 E HN 0.605 nan 8.360 nan 0.000 0.491 349 A N 1.193 123.962 122.820 -0.085 0.000 1.897 349 A HA -0.108 4.213 4.320 0.001 0.000 0.215 349 A C 2.088 179.645 177.584 -0.045 0.000 1.181 349 A CA 0.860 52.868 52.037 -0.047 0.000 0.620 349 A CB -0.318 18.660 19.000 -0.037 0.000 0.821 349 A HN 0.173 nan 8.150 nan 0.000 0.443 350 M N -1.987 117.578 119.600 -0.059 0.000 2.175 350 M HA -0.059 4.421 4.480 0.001 0.000 0.264 350 M C 1.945 178.240 176.300 -0.008 0.000 1.063 350 M CA 1.699 56.973 55.300 -0.044 0.000 1.119 350 M CB -0.169 32.397 32.600 -0.056 0.000 1.377 350 M HN 0.488 nan 8.290 nan 0.000 0.415 351 F N 0.393 120.220 119.950 -0.204 0.000 2.206 351 F HA -0.010 4.518 4.527 0.001 0.000 0.298 351 F C 2.107 177.858 175.800 -0.081 0.000 1.090 351 F CA 1.497 59.395 58.000 -0.170 0.000 1.323 351 F CB -0.201 38.553 39.000 -0.410 0.000 1.028 351 F HN 0.124 nan 8.300 nan 0.000 0.492 352 A N -0.658 122.242 122.820 0.133 0.000 2.072 352 A HA -0.008 4.313 4.320 0.001 0.000 0.216 352 A C 1.103 178.688 177.584 0.002 0.000 1.156 352 A CA -0.045 52.048 52.037 0.094 0.000 0.701 352 A CB -0.664 18.390 19.000 0.091 0.000 0.816 352 A HN 0.384 nan 8.150 nan 0.000 0.458 353 E N 1.161 121.347 120.200 -0.024 0.000 2.414 353 E HA 0.197 4.548 4.350 0.001 0.000 0.263 353 E C -0.587 175.980 176.600 -0.054 0.000 1.000 353 E CA 0.116 56.496 56.400 -0.034 0.000 0.914 353 E CB 0.477 30.158 29.700 -0.031 0.000 0.948 353 E HN 0.374 nan 8.360 nan 0.000 0.444 354 T N 3.621 118.148 114.554 -0.046 0.000 2.925 354 T HA 0.395 4.746 4.350 0.001 0.000 0.285 354 T C -0.481 174.190 174.700 -0.048 0.000 1.021 354 T CA -0.771 61.295 62.100 -0.057 0.000 1.042 354 T CB 1.089 69.926 68.868 -0.051 0.000 1.037 354 T HN 0.324 nan 8.240 nan 0.000 0.481 355 L N 2.632 123.822 121.223 -0.054 0.000 2.295 355 L HA 0.438 4.778 4.340 0.001 0.000 0.281 355 L C -0.729 176.113 176.870 -0.045 0.000 1.018 355 L CA -0.484 54.329 54.840 -0.045 0.000 0.841 355 L CB 0.733 42.766 42.059 -0.043 0.000 1.218 355 L HN 0.515 nan 8.230 nan 0.000 0.424 356 D N 2.742 123.118 120.400 -0.040 0.000 2.365 356 D HA 0.096 4.737 4.640 0.001 0.000 0.237 356 D C 0.879 177.157 176.300 -0.037 0.000 1.190 356 D CA 0.109 54.087 54.000 -0.037 0.000 0.867 356 D CB 1.659 42.440 40.800 -0.032 0.000 1.050 356 D HN 0.616 nan 8.370 nan 0.000 0.491 357 T N 2.570 117.102 114.554 -0.037 0.000 3.007 357 T HA -0.100 4.251 4.350 0.001 0.000 0.270 357 T C 0.785 175.465 174.700 -0.033 0.000 1.107 357 T CA 0.822 62.900 62.100 -0.038 0.000 1.118 357 T CB 0.137 68.984 68.868 -0.035 0.000 0.889 357 T HN 0.348 nan 8.240 nan 0.000 0.506 358 D N 0.387 120.769 120.400 -0.029 0.000 2.234 358 D HA 0.147 4.788 4.640 0.001 0.000 0.205 358 D C 0.531 176.816 176.300 -0.025 0.000 0.962 358 D CA 0.410 54.395 54.000 -0.025 0.000 0.855 358 D CB 0.090 40.877 40.800 -0.021 0.000 0.951 358 D HN 0.406 nan 8.370 nan 0.000 0.500 359 I N 1.888 122.442 120.570 -0.027 0.000 2.371 359 I HA 0.046 4.217 4.170 0.001 0.000 0.290 359 I C -0.024 176.075 176.117 -0.029 0.000 1.028 359 I CA -0.605 60.679 61.300 -0.026 0.000 1.345 359 I CB 0.876 38.862 38.000 -0.024 0.000 1.407 359 I HN -0.256 nan 8.210 nan 0.000 0.501 360 D N 7.193 127.576 120.400 -0.027 0.000 2.389 360 D HA 0.270 4.910 4.640 0.001 0.000 0.247 360 D C -0.121 176.161 176.300 -0.030 0.000 1.128 360 D CA 0.217 54.199 54.000 -0.030 0.000 0.884 360 D CB 0.945 41.729 40.800 -0.026 0.000 1.194 360 D HN 0.540 nan 8.370 nan 0.000 0.441 361 Q N -0.705 119.075 119.800 -0.035 0.000 2.841 361 Q HA 0.560 4.900 4.340 0.001 0.000 0.309 361 Q C -1.478 174.501 176.000 -0.036 0.000 0.868 361 Q CA -1.061 54.724 55.803 -0.031 0.000 0.760 361 Q CB 0.880 29.600 28.738 -0.031 0.000 1.454 361 Q HN 0.309 nan 8.270 nan 0.000 0.449 362 T N -0.150 114.387 114.554 -0.029 0.000 2.876 362 T HA 0.782 5.133 4.350 0.001 0.000 0.289 362 T C -0.799 173.888 174.700 -0.022 0.000 1.014 362 T CA -0.697 61.386 62.100 -0.028 0.000 0.986 362 T CB 1.218 70.073 68.868 -0.021 0.000 1.021 362 T HN 0.386 nan 8.240 nan 0.000 0.458 363 L N 1.396 122.606 121.223 -0.022 0.000 2.381 363 L HA 0.575 4.916 4.340 0.001 0.000 0.268 363 L C -0.041 176.831 176.870 0.002 0.000 0.997 363 L CA -0.649 54.186 54.840 -0.009 0.000 0.818 363 L CB 2.152 44.204 42.059 -0.012 0.000 1.310 363 L HN 0.699 nan 8.230 nan 0.000 0.416 364 E N 1.616 121.825 120.200 0.014 0.000 2.187 364 E HA 0.544 4.895 4.350 0.001 0.000 0.268 364 E C -1.554 175.073 176.600 0.045 0.000 0.896 364 E CA -0.607 55.807 56.400 0.024 0.000 0.766 364 E CB 2.286 31.999 29.700 0.021 0.000 1.142 364 E HN 0.404 nan 8.360 nan 0.000 0.408 365 D N 1.988 122.420 120.400 0.054 0.000 2.878 365 D HA 0.040 4.681 4.640 0.001 0.000 0.211 365 D C -0.069 176.273 176.300 0.071 0.000 1.271 365 D CA -0.328 53.724 54.000 0.087 0.000 0.845 365 D CB 1.403 42.266 40.800 0.105 0.000 1.679 365 D HN 0.372 nan 8.370 nan 0.000 0.536 366 E N 1.330 121.578 120.200 0.079 0.000 2.347 366 E HA -0.047 4.304 4.350 0.001 0.000 0.196 366 E C 0.794 177.421 176.600 0.046 0.000 1.008 366 E CA 0.074 56.505 56.400 0.052 0.000 0.852 366 E CB 0.318 30.049 29.700 0.052 0.000 0.783 366 E HN 0.268 nan 8.360 nan 0.000 0.505 367 L N 1.976 123.249 121.223 0.084 0.000 2.453 367 L HA 0.011 4.352 4.340 0.001 0.000 0.272 367 L C 0.190 177.071 176.870 0.018 0.000 1.182 367 L CA 0.570 55.463 54.840 0.088 0.000 0.858 367 L CB 0.490 42.661 42.059 0.187 0.000 1.120 367 L HN -0.233 nan 8.230 nan 0.000 0.474 368 K N 4.059 124.422 120.400 -0.061 0.000 2.326 368 K HA 0.047 4.368 4.320 0.001 0.000 0.275 368 K C -0.451 176.049 176.600 -0.166 0.000 1.018 368 K CA 0.003 56.141 56.287 -0.249 0.000 0.962 368 K CB 0.187 32.453 32.500 -0.389 0.000 0.953 368 K HN 0.613 nan 8.250 nan 0.000 0.475 369 Y N -0.650 119.632 120.300 -0.030 0.000 4.907 369 Y HA -0.323 4.228 4.550 0.001 0.000 0.246 369 Y C 0.325 176.248 175.900 0.039 0.000 0.968 369 Y CA 0.882 58.954 58.100 -0.046 0.000 1.961 369 Y CB -2.719 35.633 38.460 -0.180 0.000 1.487 369 Y HN 0.616 nan 8.280 nan 0.000 0.575 370 S N 0.029 115.833 115.700 0.173 0.000 2.645 370 S HA 0.653 5.124 4.470 0.001 0.000 0.266 370 S C 0.315 175.055 174.600 0.232 0.000 1.258 370 S CA -0.964 57.343 58.200 0.179 0.000 0.990 370 S CB 1.576 64.853 63.200 0.127 0.000 0.967 370 S HN 0.239 nan 8.310 nan 0.000 0.556 371 I N 2.458 123.121 120.570 0.156 0.000 2.505 371 I HA 0.033 4.203 4.170 0.001 0.000 0.287 371 I C 1.348 177.443 176.117 -0.037 0.000 1.104 371 I CA -0.233 61.053 61.300 -0.024 0.000 1.387 371 I CB 0.710 38.666 38.000 -0.074 0.000 1.404 371 I HN 0.921 nan 8.210 nan 0.000 0.528 372 S N 4.568 120.222 115.700 -0.077 0.000 2.456 372 S HA 0.449 4.920 4.470 0.001 0.000 0.224 372 S C 0.642 175.201 174.600 -0.069 0.000 1.035 372 S CA 0.208 58.378 58.200 -0.050 0.000 0.940 372 S CB 0.433 63.611 63.200 -0.037 0.000 0.799 372 S HN 0.750 nan 8.310 nan 0.000 0.508 373 A N 0.196 122.949 122.820 -0.113 0.000 2.564 373 A HA 0.786 5.107 4.320 0.001 0.000 0.291 373 A C -1.900 175.610 177.584 -0.124 0.000 1.102 373 A CA -0.881 51.099 52.037 -0.095 0.000 0.660 373 A CB 0.634 19.591 19.000 -0.072 0.000 1.283 373 A HN 0.326 nan 8.150 nan 0.000 0.430 374 I N 1.492 122.008 120.570 -0.091 0.000 2.548 374 I HA 0.371 4.541 4.170 0.001 0.000 0.287 374 I C -0.936 175.143 176.117 -0.064 0.000 1.103 374 I CA -0.384 60.862 61.300 -0.089 0.000 1.049 374 I CB 2.102 40.056 38.000 -0.076 0.000 1.232 374 I HN 0.679 nan 8.210 nan 0.000 0.429 375 N N 6.674 125.338 118.700 -0.061 0.000 2.430 375 N HA 0.231 4.972 4.740 0.001 0.000 0.290 375 N C -0.313 175.174 175.510 -0.038 0.000 1.063 375 N CA -0.211 52.813 53.050 -0.044 0.000 0.883 375 N CB 1.904 40.367 38.487 -0.040 0.000 1.465 375 N HN 0.822 nan 8.380 nan 0.000 0.493 376 N N 2.798 121.479 118.700 -0.031 0.000 2.735 376 N HA -0.269 4.471 4.740 0.001 0.000 0.248 376 N C -0.106 175.387 175.510 -0.027 0.000 1.083 376 N CA 1.181 54.215 53.050 -0.025 0.000 0.703 376 N CB -0.997 37.477 38.487 -0.022 0.000 1.005 376 N HN 0.953 nan 8.380 nan 0.000 0.550 377 T N -6.850 107.684 114.554 -0.033 0.000 6.412 377 T HA -0.226 4.124 4.350 0.001 0.000 0.279 377 T C 0.082 174.756 174.700 -0.043 0.000 2.177 377 T CA 1.225 63.304 62.100 -0.035 0.000 3.599 377 T CB -1.977 66.876 68.868 -0.024 0.000 1.259 377 T HN 0.207 nan 8.240 nan 0.000 1.146 378 V N 2.630 122.515 119.914 -0.048 0.000 2.530 378 V HA 0.497 4.618 4.120 0.001 0.000 0.282 378 V C 1.056 177.085 176.094 -0.108 0.000 1.048 378 V CA -0.662 61.602 62.300 -0.060 0.000 0.997 378 V CB 1.020 32.816 31.823 -0.044 0.000 0.987 378 V HN 0.462 nan 8.190 nan 0.000 0.477 379 R N 2.672 123.077 120.500 -0.158 0.000 2.404 379 R HA 0.601 4.942 4.340 0.001 0.000 0.291 379 R C -0.297 175.735 176.300 -0.447 0.000 1.025 379 R CA -0.302 55.600 56.100 -0.330 0.000 0.991 379 R CB 1.257 31.289 30.300 -0.446 0.000 1.053 379 R HN 0.681 nan 8.270 nan 0.000 0.479 380 S N 1.322 116.744 115.700 -0.463 0.000 2.537 380 S HA 0.495 4.966 4.470 0.001 0.000 0.301 380 S C -1.277 173.023 174.600 -0.500 0.000 1.092 380 S CA -0.606 57.392 58.200 -0.336 0.000 1.048 380 S CB 0.778 63.886 63.200 -0.153 0.000 1.053 380 S HN 0.323 nan 8.310 nan 0.000 0.501 381 Y N 0.834 121.144 120.300 0.015 0.000 2.468 381 Y HA 0.480 5.030 4.550 0.001 0.000 0.342 381 Y C 0.570 176.483 175.900 0.022 0.000 1.021 381 Y CA -0.998 57.122 58.100 0.033 0.000 1.079 381 Y CB 1.020 39.526 38.460 0.075 0.000 1.226 381 Y HN 0.510 nan 8.280 nan 0.000 0.460 382 R N 3.899 124.495 120.500 0.159 0.000 2.891 382 R HA 0.145 4.485 4.340 0.001 0.000 0.248 382 R C -0.455 175.789 176.300 -0.093 0.000 1.439 382 R CA -0.360 55.755 56.100 0.025 0.000 1.288 382 R CB -0.721 29.581 30.300 0.004 0.000 1.212 382 R HN 0.827 nan 8.270 nan 0.000 0.605 383 N N 0.000 118.656 118.700 -0.074 0.000 1.763 383 N HA 0.000 4.741 4.740 0.001 0.000 0.220 383 N CA 0.000 52.887 53.050 -0.272 0.000 0.885 383 N CB 0.000 38.534 38.487 0.078 0.000 1.341 383 N HN 0.000 nan 8.380 nan 0.000 0.667