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 2qd9_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVXXGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVXXXKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLAXX XXXXXXXXXX XRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.358 176.300 0.097 0.000 0.893 5 R CA 0.000 56.163 56.100 0.105 0.000 0.921 5 R CB 0.000 30.378 30.300 0.130 0.000 0.687 6 P HA 0.096 nan 4.420 nan 0.000 0.269 6 P C -0.661 176.674 177.300 0.059 0.000 1.211 6 P CA -0.043 63.028 63.100 -0.048 0.000 0.781 6 P CB 0.584 32.112 31.700 -0.287 0.000 0.877 7 T N 1.827 116.385 114.554 0.006 0.000 2.869 7 T HA 0.365 4.911 4.350 0.326 0.000 0.295 7 T C -0.119 174.622 174.700 0.068 0.000 0.987 7 T CA 0.191 62.354 62.100 0.104 0.000 1.109 7 T CB -0.102 68.799 68.868 0.056 0.000 0.932 7 T HN 0.098 nan 8.240 nan 0.000 0.518 8 F N 2.339 122.321 119.950 0.053 0.000 2.483 8 F HA 0.628 5.350 4.527 0.324 0.000 0.329 8 F C -0.118 175.793 175.800 0.184 0.000 1.064 8 F CA -0.900 57.144 58.000 0.072 0.000 0.986 8 F CB 1.308 40.313 39.000 0.008 0.000 1.218 8 F HN 0.577 nan 8.300 nan 0.000 0.484 9 Y N -0.669 119.738 120.300 0.178 0.000 2.553 9 Y HA 0.822 5.568 4.550 0.326 0.000 0.347 9 Y C -1.516 174.482 175.900 0.164 0.000 1.019 9 Y CA -2.057 56.124 58.100 0.135 0.000 1.032 9 Y CB 1.236 39.740 38.460 0.073 0.000 1.284 9 Y HN 0.595 nan 8.280 nan 0.000 0.466 10 R N 2.648 123.201 120.500 0.088 0.000 2.711 10 R HA 0.668 5.204 4.340 0.326 0.000 0.284 10 R C -1.123 175.223 176.300 0.077 0.000 0.968 10 R CA -1.005 55.117 56.100 0.037 0.000 0.924 10 R CB 2.203 32.561 30.300 0.096 0.000 1.162 10 R HN 0.901 nan 8.270 nan 0.000 0.465 11 Q N 0.403 120.254 119.800 0.086 0.000 2.626 11 Q HA 0.398 4.934 4.340 0.326 0.000 0.300 11 Q C -1.385 174.718 176.000 0.170 0.000 0.988 11 Q CA -1.121 54.758 55.803 0.127 0.000 0.761 11 Q CB 2.151 30.959 28.738 0.118 0.000 1.494 11 Q HN 0.646 nan 8.270 nan 0.000 0.439 12 E N 0.933 121.220 120.200 0.146 0.000 2.151 12 E HA 0.541 5.087 4.350 0.326 0.000 0.275 12 E C -1.596 175.093 176.600 0.147 0.000 0.936 12 E CA -0.590 55.907 56.400 0.162 0.000 0.777 12 E CB 1.159 30.926 29.700 0.111 0.000 1.108 12 E HN 0.504 nan 8.360 nan 0.000 0.401 13 L N 4.761 126.108 121.223 0.206 0.000 2.404 13 L HA 0.395 4.931 4.340 0.326 0.000 0.272 13 L C -0.662 176.300 176.870 0.153 0.000 0.980 13 L CA -0.833 54.074 54.840 0.112 0.000 0.836 13 L CB 1.490 43.523 42.059 -0.045 0.000 1.238 13 L HN 0.638 nan 8.230 nan 0.000 0.408 14 N N 2.425 121.182 118.700 0.095 0.000 2.756 14 N HA -0.224 4.712 4.740 0.326 0.000 0.248 14 N C 0.371 175.939 175.510 0.096 0.000 1.062 14 N CA 1.053 54.155 53.050 0.086 0.000 0.696 14 N CB -0.871 37.667 38.487 0.085 0.000 0.946 14 N HN 0.725 nan 8.380 nan 0.000 0.548 15 K N -3.415 117.039 120.400 0.089 0.000 3.529 15 K HA -0.244 4.272 4.320 0.326 0.000 0.313 15 K C -0.029 176.622 176.600 0.085 0.000 1.316 15 K CA 1.845 58.176 56.287 0.074 0.000 0.988 15 K CB -1.157 31.372 32.500 0.049 0.000 1.252 15 K HN 0.621 nan 8.250 nan 0.000 0.438 16 T N 0.022 114.659 114.554 0.140 0.000 2.794 16 T HA 0.623 5.169 4.350 0.326 0.000 0.280 16 T C 0.016 174.830 174.700 0.189 0.000 0.987 16 T CA -0.949 61.225 62.100 0.123 0.000 0.993 16 T CB 0.650 69.570 68.868 0.086 0.000 0.939 16 T HN 0.160 nan 8.240 nan 0.000 0.449 17 I N 4.899 125.508 120.570 0.066 0.000 2.471 17 I HA 0.308 4.674 4.170 0.326 0.000 0.286 17 I C -0.513 175.636 176.117 0.054 0.000 1.079 17 I CA -0.073 61.292 61.300 0.108 0.000 1.398 17 I CB 0.421 38.457 38.000 0.060 0.000 1.403 17 I HN 0.606 nan 8.210 nan 0.000 0.530 18 W N 5.471 126.838 121.300 0.111 0.000 2.471 18 W HA 0.521 5.376 4.660 0.325 0.000 0.318 18 W C -0.059 176.475 176.519 0.024 0.000 1.034 18 W CA -0.590 56.853 57.345 0.162 0.000 1.224 18 W CB 1.189 30.705 29.460 0.094 0.000 1.335 18 W HN 0.374 nan 8.180 nan 0.000 0.452 19 E N 3.434 123.746 120.200 0.187 0.000 2.267 19 E HA 0.511 5.057 4.350 0.326 0.000 0.248 19 E C -1.174 175.449 176.600 0.039 0.000 0.899 19 E CA -0.537 55.914 56.400 0.085 0.000 0.764 19 E CB 0.939 30.725 29.700 0.144 0.000 1.227 19 E HN 0.334 nan 8.360 nan 0.000 0.421 20 V N 1.055 120.927 119.914 -0.071 0.000 3.130 20 V HA 0.746 5.062 4.120 0.326 0.000 0.310 20 V C -2.781 172.946 176.094 -0.612 0.000 1.158 20 V CA -2.925 59.179 62.300 -0.326 0.000 1.029 20 V CB 1.612 33.342 31.823 -0.156 0.000 1.057 20 V HN 0.466 nan 8.190 nan 0.000 0.436 21 P HA 0.163 nan 4.420 nan 0.000 0.269 21 P C 0.743 177.932 177.300 -0.186 0.000 1.209 21 P CA 0.138 62.679 63.100 -0.931 0.000 0.776 21 P CB 0.404 31.551 31.700 -0.921 0.000 0.876 22 E N 3.788 123.949 120.200 -0.064 0.000 2.331 22 E HA -0.286 4.260 4.350 0.326 0.000 0.199 22 E C 1.711 178.242 176.600 -0.115 0.000 1.008 22 E CA 0.713 57.107 56.400 -0.011 0.000 0.843 22 E CB -0.418 29.209 29.700 -0.122 0.000 0.761 22 E HN 0.299 nan 8.360 nan 0.000 0.507 23 R N 0.312 120.658 120.500 -0.256 0.000 2.153 23 R HA -0.174 4.362 4.340 0.326 0.000 0.252 23 R C -0.047 175.996 176.300 -0.429 0.000 1.158 23 R CA 1.342 57.186 56.100 -0.427 0.000 0.975 23 R CB -0.213 29.650 30.300 -0.729 0.000 0.871 23 R HN 0.214 nan 8.270 nan 0.000 0.450 24 Y N 1.229 121.512 120.300 -0.028 0.000 2.367 24 Y HA 0.278 5.024 4.550 0.325 0.000 0.342 24 Y C 0.069 176.068 175.900 0.165 0.000 0.979 24 Y CA -0.579 57.546 58.100 0.041 0.000 1.161 24 Y CB 1.224 39.699 38.460 0.025 0.000 1.155 24 Y HN 0.022 nan 8.280 nan 0.000 0.503 25 Q N 1.693 121.667 119.800 0.291 0.000 2.359 25 Q HA 0.344 4.880 4.340 0.326 0.000 0.275 25 Q C -0.137 176.003 176.000 0.233 0.000 1.082 25 Q CA -0.877 55.080 55.803 0.255 0.000 0.849 25 Q CB 1.598 30.445 28.738 0.181 0.000 1.377 25 Q HN 0.709 nan 8.270 nan 0.000 0.452 26 N N 0.243 119.044 118.700 0.168 0.000 2.738 26 N HA -0.171 4.765 4.740 0.326 0.000 0.249 26 N C -0.630 174.921 175.510 0.068 0.000 1.047 26 N CA 0.412 53.523 53.050 0.102 0.000 0.707 26 N CB -1.186 37.351 38.487 0.083 0.000 0.937 26 N HN 0.489 nan 8.380 nan 0.000 0.545 27 L N 0.241 121.494 121.223 0.050 0.000 2.499 27 L HA 0.107 4.643 4.340 0.326 0.000 0.273 27 L C 0.937 177.733 176.870 -0.125 0.000 1.195 27 L CA 0.987 55.779 54.840 -0.081 0.000 0.882 27 L CB 0.715 42.667 42.059 -0.178 0.000 1.133 27 L HN 0.232 nan 8.230 nan 0.000 0.483 28 S N 5.408 121.013 115.700 -0.159 0.000 2.677 28 S HA 0.540 5.206 4.470 0.326 0.000 0.283 28 S C -2.564 171.935 174.600 -0.169 0.000 1.159 28 S CA -1.176 56.946 58.200 -0.131 0.000 1.001 28 S CB 2.061 65.224 63.200 -0.061 0.000 1.032 28 S HN 0.331 nan 8.310 nan 0.000 0.487 29 P HA 0.270 nan 4.420 nan 0.000 0.271 29 P C -0.287 176.969 177.300 -0.073 0.000 1.216 29 P CA -0.206 62.810 63.100 -0.141 0.000 0.776 29 P CB 0.748 32.396 31.700 -0.088 0.000 0.881 34 A N 0.039 122.697 122.820 -0.270 0.000 2.491 34 A HA 0.565 5.081 4.320 0.326 0.000 0.261 34 A C 0.546 177.856 177.584 -0.456 0.000 1.101 34 A CA 0.705 52.435 52.037 -0.511 0.000 0.772 34 A CB -1.070 17.486 19.000 -0.739 0.000 1.043 34 A HN 1.776 nan 8.150 nan 0.000 0.501 35 Y N -0.158 120.037 120.300 -0.174 0.000 4.668 35 Y HA -0.293 4.450 4.550 0.322 0.000 0.234 35 Y C 1.035 176.803 175.900 -0.220 0.000 1.056 35 Y CA 0.453 58.416 58.100 -0.228 0.000 2.025 35 Y CB -1.638 36.647 38.460 -0.290 0.000 1.613 35 Y HN 1.264 nan 8.280 nan 0.000 0.653 36 G N -1.025 107.738 108.800 -0.061 0.000 2.554 36 G HA2 0.592 4.747 3.960 0.326 0.000 0.306 36 G HA3 0.592 4.747 3.960 0.326 0.000 0.306 36 G C -1.510 173.361 174.900 -0.048 0.000 1.320 36 G CA -0.187 44.853 45.100 -0.100 0.000 0.800 36 G HN 0.006 nan 8.290 nan 0.000 0.481 37 S N -1.644 114.050 115.700 -0.011 0.000 2.566 37 S HA 0.780 5.446 4.470 0.326 0.000 0.298 37 S C -0.725 174.062 174.600 0.312 0.000 1.083 37 S CA -0.452 57.839 58.200 0.151 0.000 0.978 37 S CB 1.815 65.175 63.200 0.268 0.000 1.073 37 S HN 0.755 nan 8.310 nan 0.000 0.491 38 V N 1.915 121.984 119.914 0.259 0.000 2.588 38 V HA 0.526 4.842 4.120 0.326 0.000 0.304 38 V C -0.597 175.512 176.094 0.025 0.000 1.042 38 V CA -0.674 61.742 62.300 0.192 0.000 0.877 38 V CB 1.453 33.317 31.823 0.068 0.000 0.996 38 V HN 0.972 nan 8.190 nan 0.000 0.425 39 C N 3.342 122.566 119.300 -0.127 0.000 2.561 39 C HA 0.886 5.542 4.460 0.326 0.000 0.319 39 C C 0.733 175.627 174.990 -0.160 0.000 1.198 39 C CA -0.651 58.166 59.018 -0.335 0.000 1.665 39 C CB 1.402 28.620 27.740 -0.869 0.000 2.258 39 C HN 1.035 nan 8.230 nan 0.000 0.493 40 A N 1.950 124.702 122.820 -0.115 0.000 2.302 40 A HA 0.904 5.420 4.320 0.326 0.000 0.285 40 A C -0.137 177.432 177.584 -0.026 0.000 1.105 40 A CA 0.041 52.054 52.037 -0.040 0.000 0.816 40 A CB 0.545 19.541 19.000 -0.007 0.000 1.067 40 A HN 1.573 nan 8.150 nan 0.000 0.489 41 A N 0.263 123.111 122.820 0.046 0.000 2.609 41 A HA 0.658 5.174 4.320 0.326 0.000 0.291 41 A C -1.385 176.325 177.584 0.211 0.000 1.096 41 A CA -0.458 51.651 52.037 0.119 0.000 0.684 41 A CB 0.787 19.857 19.000 0.116 0.000 1.282 41 A HN 1.409 nan 8.150 nan 0.000 0.412 42 F N 1.526 121.540 119.950 0.106 0.000 2.415 42 F HA 0.529 5.254 4.527 0.329 0.000 0.348 42 F C -0.234 175.636 175.800 0.117 0.000 1.119 42 F CA -0.553 57.502 58.000 0.093 0.000 1.069 42 F CB 1.251 40.279 39.000 0.046 0.000 1.124 42 F HN 0.529 nan 8.300 nan 0.000 0.472 43 D N 4.238 124.222 120.400 -0.692 0.000 2.428 43 D HA 0.089 4.925 4.640 0.326 0.000 0.221 43 D C 1.243 177.042 176.300 -0.835 0.000 1.123 43 D CA 0.003 53.695 54.000 -0.512 0.000 0.869 43 D CB 1.174 41.824 40.800 -0.251 0.000 1.032 43 D HN 0.707 nan 8.370 nan 0.000 0.506 44 T N 1.302 115.568 114.554 -0.480 0.000 2.849 44 T HA -0.227 4.319 4.350 0.326 0.000 0.270 44 T C 1.625 176.207 174.700 -0.197 0.000 1.066 44 T CA 1.192 63.175 62.100 -0.195 0.000 1.130 44 T CB -0.010 68.847 68.868 -0.019 0.000 0.864 44 T HN 0.414 nan 8.240 nan 0.000 0.481 45 K N 1.397 121.638 120.400 -0.265 0.000 2.167 45 K HA -0.035 4.481 4.320 0.326 0.000 0.203 45 K C 2.184 178.701 176.600 -0.139 0.000 1.052 45 K CA 1.499 57.677 56.287 -0.180 0.000 0.956 45 K CB -0.044 32.337 32.500 -0.199 0.000 0.735 45 K HN 0.567 nan 8.250 nan 0.000 0.451 46 T N -4.802 109.644 114.554 -0.180 0.000 2.985 46 T HA 0.273 4.819 4.350 0.326 0.000 0.254 46 T C 1.283 175.916 174.700 -0.111 0.000 1.021 46 T CA 0.372 62.405 62.100 -0.112 0.000 0.957 46 T CB 0.770 69.591 68.868 -0.078 0.000 1.047 46 T HN 0.315 nan 8.240 nan 0.000 0.511 47 G N 1.646 110.308 108.800 -0.229 0.000 2.179 47 G HA2 -0.204 3.952 3.960 0.326 0.000 0.260 47 G HA3 -0.204 3.952 3.960 0.326 0.000 0.260 47 G C -0.028 174.769 174.900 -0.172 0.000 0.977 47 G CA 0.210 45.222 45.100 -0.148 0.000 0.641 47 G HN 0.638 nan 8.290 nan 0.000 0.533 48 L N 0.848 121.934 121.223 -0.227 0.000 2.417 48 L HA 0.469 5.005 4.340 0.326 0.000 0.268 48 L C 0.983 177.792 176.870 -0.100 0.000 1.158 48 L CA -0.816 53.977 54.840 -0.078 0.000 0.819 48 L CB 0.574 42.622 42.059 -0.018 0.000 1.112 48 L HN 0.021 nan 8.230 nan 0.000 0.458 49 R N 2.355 122.895 120.500 0.067 0.000 2.265 49 R HA 0.428 4.964 4.340 0.326 0.000 0.314 49 R C -0.555 175.794 176.300 0.081 0.000 1.053 49 R CA -0.279 55.891 56.100 0.116 0.000 0.931 49 R CB 1.389 31.783 30.300 0.157 0.000 1.024 49 R HN 0.521 nan 8.270 nan 0.000 0.457 50 V N -0.951 119.004 119.914 0.069 0.000 3.074 50 V HA 0.926 5.242 4.120 0.326 0.000 0.314 50 V C -0.438 175.675 176.094 0.031 0.000 1.117 50 V CA -1.253 61.073 62.300 0.043 0.000 1.014 50 V CB 2.121 33.968 31.823 0.040 0.000 1.057 50 V HN 0.740 nan 8.190 nan 0.000 0.438 51 A N 2.019 124.844 122.820 0.009 0.000 2.318 51 A HA 0.871 5.387 4.320 0.326 0.000 0.324 51 A C -0.691 176.887 177.584 -0.010 0.000 1.170 51 A CA -0.671 51.367 52.037 0.002 0.000 0.810 51 A CB 1.524 20.532 19.000 0.013 0.000 1.198 51 A HN 1.320 nan 8.150 nan 0.000 0.484 52 V N 2.874 122.800 119.914 0.019 0.000 2.495 52 V HA 0.499 4.815 4.120 0.326 0.000 0.298 52 V C 0.053 176.287 176.094 0.233 0.000 1.031 52 V CA -0.698 61.655 62.300 0.088 0.000 0.871 52 V CB 1.672 33.577 31.823 0.137 0.000 0.988 52 V HN 0.890 nan 8.190 nan 0.000 0.432 53 K N 4.381 124.854 120.400 0.121 0.000 2.323 53 K HA 0.470 4.986 4.320 0.326 0.000 0.259 53 K C -0.822 175.716 176.600 -0.103 0.000 0.947 53 K CA -0.733 55.610 56.287 0.094 0.000 0.819 53 K CB 1.739 34.220 32.500 -0.033 0.000 1.109 53 K HN 0.683 nan 8.250 nan 0.000 0.429 54 K N 6.549 126.757 120.400 -0.319 0.000 2.253 54 K HA 0.231 4.747 4.320 0.326 0.000 0.277 54 K C -0.296 175.962 176.600 -0.570 0.000 1.053 54 K CA -0.540 55.237 56.287 -0.849 0.000 0.892 54 K CB 0.649 32.248 32.500 -1.503 0.000 1.102 54 K HN 0.629 nan 8.250 nan 0.000 0.469 55 L N 2.932 123.839 121.223 -0.526 0.000 2.490 55 L HA -0.008 4.528 4.340 0.326 0.000 0.274 55 L C 0.674 177.319 176.870 -0.375 0.000 1.201 55 L CA 0.091 54.704 54.840 -0.377 0.000 0.869 55 L CB 0.994 42.835 42.059 -0.363 0.000 1.123 55 L HN 0.652 nan 8.230 nan 0.000 0.484 56 S N 4.983 120.525 115.700 -0.263 0.000 2.465 56 S HA 0.210 4.876 4.470 0.326 0.000 0.279 56 S C 0.198 174.695 174.600 -0.172 0.000 1.201 56 S CA -0.695 57.380 58.200 -0.209 0.000 1.053 56 S CB 0.080 63.208 63.200 -0.121 0.000 0.953 56 S HN 0.611 nan 8.310 nan 0.000 0.488 57 R N 3.317 123.710 120.500 -0.179 0.000 3.188 57 R HA -0.100 4.436 4.340 0.326 0.000 0.247 57 R C -2.120 174.088 176.300 -0.154 0.000 0.918 57 R CA 0.580 56.599 56.100 -0.135 0.000 0.629 57 R CB -2.558 27.707 30.300 -0.058 0.000 1.087 57 R HN 0.614 nan 8.270 nan 0.000 0.462 58 P HA -0.112 nan 4.420 nan 0.000 0.225 58 P C 0.371 177.108 177.300 -0.939 0.000 1.148 58 P CA 1.105 63.740 63.100 -0.776 0.000 0.779 58 P CB 0.063 31.076 31.700 -1.145 0.000 0.780 59 F N -0.850 119.045 119.950 -0.091 0.000 2.850 59 F HA 0.380 5.100 4.527 0.322 0.000 0.329 59 F C 2.045 177.780 175.800 -0.107 0.000 1.182 59 F CA -0.660 57.289 58.000 -0.085 0.000 1.270 59 F CB -0.603 38.325 39.000 -0.120 0.000 0.979 59 F HN -0.186 nan 8.300 nan 0.000 0.506 60 Q N 1.040 120.781 119.800 -0.100 0.000 2.226 60 Q HA -0.071 4.465 4.340 0.326 0.000 0.204 60 Q C 0.341 176.219 176.000 -0.204 0.000 0.975 60 Q CA 1.319 56.976 55.803 -0.243 0.000 0.866 60 Q CB 0.334 28.704 28.738 -0.612 0.000 0.915 60 Q HN 0.530 nan 8.270 nan 0.000 0.440 61 S N -3.067 112.550 115.700 -0.137 0.000 2.615 61 S HA 0.209 4.875 4.470 0.326 0.000 0.268 61 S C 0.341 174.958 174.600 0.029 0.000 1.146 61 S CA -0.848 57.307 58.200 -0.076 0.000 0.818 61 S CB -0.059 63.053 63.200 -0.145 0.000 1.111 61 S HN 0.117 nan 8.310 nan 0.000 0.465 62 I N 0.912 121.519 120.570 0.062 0.000 2.286 62 I HA -0.143 4.223 4.170 0.326 0.000 0.248 62 I C 1.769 177.916 176.117 0.051 0.000 1.115 62 I CA 1.088 62.470 61.300 0.137 0.000 1.392 62 I CB -0.193 37.901 38.000 0.157 0.000 1.065 62 I HN 0.609 nan 8.210 nan 0.000 0.418 63 I N 0.186 120.767 120.570 0.017 0.000 2.127 63 I HA -0.357 4.009 4.170 0.326 0.000 0.241 63 I C 2.497 178.573 176.117 -0.069 0.000 1.075 63 I CA 1.917 63.200 61.300 -0.029 0.000 1.334 63 I CB -1.736 36.273 38.000 0.014 0.000 1.040 63 I HN 0.364 nan 8.210 nan 0.000 0.405 64 H N 0.105 119.056 119.070 -0.199 0.000 2.353 64 H HA -0.078 4.675 4.556 0.327 0.000 0.300 64 H C 2.152 177.326 175.328 -0.256 0.000 1.090 64 H CA 1.199 57.075 56.048 -0.286 0.000 1.327 64 H CB 0.326 29.934 29.762 -0.257 0.000 1.383 64 H HN 0.338 nan 8.280 nan 0.000 0.508 65 A N 1.149 123.989 122.820 0.035 0.000 1.930 65 A HA -0.146 4.370 4.320 0.326 0.000 0.217 65 A C 2.249 179.771 177.584 -0.103 0.000 1.175 65 A CA 1.375 53.503 52.037 0.151 0.000 0.627 65 A CB -0.245 19.006 19.000 0.418 0.000 0.815 65 A HN 0.272 nan 8.150 nan 0.000 0.443 66 K N -0.480 119.651 120.400 -0.448 0.000 2.228 66 K HA -0.019 4.497 4.320 0.326 0.000 0.202 66 K C 2.117 178.472 176.600 -0.408 0.000 1.051 66 K CA 0.561 56.268 56.287 -0.966 0.000 0.960 66 K CB -0.109 31.671 32.500 -1.200 0.000 0.743 66 K HN 0.412 nan 8.250 nan 0.000 0.458 67 R N -0.075 120.239 120.500 -0.310 0.000 2.092 67 R HA -0.059 4.477 4.340 0.326 0.000 0.231 67 R C 2.189 178.361 176.300 -0.213 0.000 1.119 67 R CA 1.744 57.675 56.100 -0.281 0.000 0.970 67 R CB -0.373 29.575 30.300 -0.587 0.000 0.864 67 R HN 0.191 nan 8.270 nan 0.000 0.440 68 T N 0.517 114.939 114.554 -0.219 0.000 2.708 68 T HA -0.211 4.335 4.350 0.326 0.000 0.266 68 T C 1.478 176.182 174.700 0.006 0.000 1.037 68 T CA 1.421 63.440 62.100 -0.135 0.000 1.146 68 T CB -0.440 68.297 68.868 -0.217 0.000 0.865 68 T HN 0.277 nan 8.240 nan 0.000 0.435 69 Y N 2.214 122.466 120.300 -0.080 0.000 2.165 69 Y HA -0.145 4.614 4.550 0.347 0.000 0.286 69 Y C 2.665 178.451 175.900 -0.191 0.000 1.155 69 Y CA 1.505 59.551 58.100 -0.090 0.000 1.164 69 Y CB -0.282 38.115 38.460 -0.105 0.000 0.978 69 Y HN 0.005 nan 8.280 nan 0.000 0.513 70 R N 0.419 120.813 120.500 -0.175 0.000 2.081 70 R HA -0.227 4.309 4.340 0.326 0.000 0.235 70 R C 2.317 178.581 176.300 -0.059 0.000 1.131 70 R CA 2.030 58.092 56.100 -0.065 0.000 0.960 70 R CB -0.431 29.959 30.300 0.150 0.000 0.856 70 R HN 0.567 nan 8.270 nan 0.000 0.436 71 E N -0.030 120.132 120.200 -0.063 0.000 2.158 71 E HA -0.162 4.384 4.350 0.326 0.000 0.191 71 E C 1.928 178.474 176.600 -0.089 0.000 0.982 71 E CA 0.573 56.930 56.400 -0.072 0.000 0.823 71 E CB 0.021 29.688 29.700 -0.054 0.000 0.766 71 E HN 0.269 nan 8.360 nan 0.000 0.468 72 L N 1.337 122.498 121.223 -0.104 0.000 2.027 72 L HA -0.094 4.441 4.340 0.326 0.000 0.206 72 L C 2.207 179.026 176.870 -0.085 0.000 1.074 72 L CA 1.615 56.404 54.840 -0.085 0.000 0.745 72 L CB -0.462 41.568 42.059 -0.047 0.000 0.898 72 L HN 0.031 nan 8.230 nan 0.000 0.433 73 R N -0.476 119.896 120.500 -0.213 0.000 2.081 73 R HA -0.098 4.438 4.340 0.326 0.000 0.235 73 R C 2.316 178.694 176.300 0.131 0.000 1.131 73 R CA 1.503 57.536 56.100 -0.110 0.000 0.960 73 R CB -0.965 29.140 30.300 -0.325 0.000 0.856 73 R HN 0.400 nan 8.270 nan 0.000 0.436 74 L N 0.535 121.818 121.223 0.098 0.000 2.012 74 L HA -0.180 4.356 4.340 0.326 0.000 0.210 74 L C 2.471 179.439 176.870 0.163 0.000 1.073 74 L CA 1.231 56.122 54.840 0.086 0.000 0.748 74 L CB -0.373 41.745 42.059 0.100 0.000 0.891 74 L HN 0.132 nan 8.230 nan 0.000 0.431 75 L N -0.859 120.425 121.223 0.101 0.000 2.217 75 L HA -0.171 4.365 4.340 0.326 0.000 0.211 75 L C 2.486 179.459 176.870 0.172 0.000 1.107 75 L CA 1.003 55.922 54.840 0.132 0.000 0.783 75 L CB -0.305 41.763 42.059 0.015 0.000 0.919 75 L HN 0.192 nan 8.230 nan 0.000 0.442 76 K N -1.049 119.456 120.400 0.175 0.000 2.217 76 K HA -0.192 4.323 4.320 0.326 0.000 0.202 76 K C 1.922 178.674 176.600 0.255 0.000 1.051 76 K CA 0.989 57.423 56.287 0.246 0.000 0.952 76 K CB -0.021 32.626 32.500 0.244 0.000 0.736 76 K HN 0.267 nan 8.250 nan 0.000 0.453 77 H N -0.398 118.754 119.070 0.136 0.000 2.497 77 H HA 0.132 4.961 4.556 0.454 0.000 0.282 77 H C 0.012 175.420 175.328 0.133 0.000 1.003 77 H CA 0.368 56.486 56.048 0.117 0.000 1.307 77 H CB 0.381 30.157 29.762 0.023 0.000 1.437 77 H HN -0.113 nan 8.280 nan 0.000 0.544 78 M N 1.972 121.667 119.600 0.157 0.000 2.156 78 M HA 0.165 4.840 4.480 0.326 0.000 0.345 78 M C -0.659 175.699 176.300 0.098 0.000 1.398 78 M CA 0.442 55.847 55.300 0.176 0.000 1.148 78 M CB 0.541 33.246 32.600 0.175 0.000 1.663 78 M HN 0.139 nan 8.290 nan 0.000 0.464 79 K N 3.554 123.983 120.400 0.048 0.000 2.624 79 K HA 0.362 4.878 4.320 0.326 0.000 0.200 79 K C -0.878 175.561 176.600 -0.268 0.000 1.036 79 K CA -0.355 55.902 56.287 -0.049 0.000 1.029 79 K CB 1.437 33.942 32.500 0.008 0.000 1.317 79 K HN 0.625 nan 8.250 nan 0.000 0.555 80 H N 0.920 119.727 119.070 -0.438 0.000 3.112 80 H HA 0.077 4.827 4.556 0.323 0.000 0.347 80 H C -0.239 174.892 175.328 -0.327 0.000 1.188 80 H CA -0.267 55.428 56.048 -0.589 0.000 1.240 80 H CB 1.641 30.669 29.762 -1.223 0.000 1.920 80 H HN 0.442 nan 8.280 nan 0.000 0.535 81 E N 1.879 121.761 120.200 -0.529 0.000 2.268 81 E HA -0.086 4.460 4.350 0.326 0.000 0.195 81 E C 0.171 176.691 176.600 -0.133 0.000 0.995 81 E CA 0.985 57.212 56.400 -0.288 0.000 0.836 81 E CB 0.208 29.724 29.700 -0.308 0.000 0.763 81 E HN 0.458 nan 8.360 nan 0.000 0.491 82 N N -0.013 118.714 118.700 0.046 0.000 2.275 82 N HA 0.108 5.044 4.740 0.326 0.000 0.236 82 N C -1.333 174.177 175.510 -0.001 0.000 1.154 82 N CA -0.135 52.928 53.050 0.023 0.000 0.866 82 N CB 1.423 39.909 38.487 -0.001 0.000 1.093 82 N HN -0.163 nan 8.380 nan 0.000 0.515 83 V N 1.425 121.341 119.914 0.004 0.000 2.577 83 V HA 0.327 4.643 4.120 0.326 0.000 0.303 83 V C -0.086 176.065 176.094 0.095 0.000 1.042 83 V CA -0.984 61.294 62.300 -0.037 0.000 0.872 83 V CB 2.075 33.753 31.823 -0.241 0.000 0.998 83 V HN 0.134 nan 8.190 nan 0.000 0.423 84 I N 3.847 124.557 120.570 0.234 0.000 2.683 84 I HA 0.380 4.746 4.170 0.326 0.000 0.286 84 I C 0.978 177.258 176.117 0.273 0.000 1.175 84 I CA 1.046 62.490 61.300 0.240 0.000 1.429 84 I CB 0.614 38.739 38.000 0.207 0.000 1.371 84 I HN 0.820 nan 8.210 nan 0.000 0.569 85 G N 6.251 115.172 108.800 0.201 0.000 2.949 85 G HA2 0.604 4.760 3.960 0.326 0.000 0.285 85 G HA3 0.604 4.760 3.960 0.326 0.000 0.285 85 G C -1.247 173.725 174.900 0.121 0.000 1.395 85 G CA -0.765 44.442 45.100 0.178 0.000 0.901 85 G HN 0.424 nan 8.290 nan 0.000 0.519 86 L N 1.004 122.305 121.223 0.131 0.000 2.275 86 L HA 0.375 4.911 4.340 0.326 0.000 0.288 86 L C 0.814 177.774 176.870 0.149 0.000 1.046 86 L CA -0.526 54.362 54.840 0.080 0.000 0.805 86 L CB 1.574 43.675 42.059 0.069 0.000 1.193 86 L HN 0.443 nan 8.230 nan 0.000 0.426 87 L N 2.118 123.364 121.223 0.038 0.000 2.463 87 L HA 0.225 4.761 4.340 0.326 0.000 0.219 87 L C -0.110 176.891 176.870 0.219 0.000 1.088 87 L CA 0.449 55.344 54.840 0.092 0.000 0.849 87 L CB 0.217 42.233 42.059 -0.073 0.000 1.012 87 L HN 0.623 nan 8.230 nan 0.000 0.468 88 D N -1.696 118.703 120.400 -0.001 0.000 2.683 88 D HA 0.367 5.202 4.640 0.326 0.000 0.246 88 D C -1.712 174.350 176.300 -0.397 0.000 1.238 88 D CA -0.183 53.779 54.000 -0.063 0.000 0.759 88 D CB 2.438 43.398 40.800 0.266 0.000 1.349 88 D HN -0.274 nan 8.370 nan 0.000 0.426 89 V N 2.580 122.236 119.914 -0.429 0.000 2.851 89 V HA 0.906 5.221 4.120 0.326 0.000 0.307 89 V C -1.770 174.324 176.094 -0.000 0.000 1.129 89 V CA -0.495 61.606 62.300 -0.331 0.000 0.932 89 V CB 1.303 32.857 31.823 -0.448 0.000 1.024 89 V HN 0.578 nan 8.190 nan 0.000 0.426 90 F N 2.432 122.432 119.950 0.083 0.000 2.686 90 F HA 0.914 5.638 4.527 0.328 0.000 0.311 90 F C -0.761 175.233 175.800 0.323 0.000 1.128 90 F CA -0.550 57.568 58.000 0.196 0.000 0.946 90 F CB 1.687 40.826 39.000 0.232 0.000 1.336 90 F HN 0.611 nan 8.300 nan 0.000 0.457 91 T N 1.328 116.252 114.554 0.618 0.000 2.912 91 T HA 0.505 5.051 4.350 0.326 0.000 0.299 91 T C -2.294 172.591 174.700 0.308 0.000 1.052 91 T CA -1.911 60.518 62.100 0.549 0.000 0.996 91 T CB 1.956 71.144 68.868 0.532 0.000 1.070 91 T HN 0.562 nan 8.240 nan 0.000 0.465 92 P HA 0.154 nan 4.420 nan 0.000 0.223 92 P C 0.496 177.645 177.300 -0.253 0.000 1.151 92 P CA 0.146 62.852 63.100 -0.656 0.000 0.787 92 P CB -0.241 31.162 31.700 -0.495 0.000 0.788 93 A N 1.197 124.046 122.820 0.047 0.000 2.561 93 A HA -0.004 4.512 4.320 0.326 0.000 0.234 93 A C 1.232 178.879 177.584 0.105 0.000 1.055 93 A CA 0.150 52.258 52.037 0.117 0.000 0.756 93 A CB -0.098 19.077 19.000 0.291 0.000 0.986 93 A HN 0.157 nan 8.150 nan 0.000 0.505 94 R N 0.939 121.483 120.500 0.073 0.000 2.362 94 R HA 0.163 4.699 4.340 0.326 0.000 0.227 94 R C 0.187 176.555 176.300 0.114 0.000 0.905 94 R CA 0.793 56.944 56.100 0.085 0.000 1.067 94 R CB 0.075 30.403 30.300 0.047 0.000 1.078 94 R HN 0.806 nan 8.270 nan 0.000 0.516 95 S N -0.947 114.803 115.700 0.084 0.000 2.596 95 S HA 0.171 4.837 4.470 0.326 0.000 0.270 95 S C 0.339 174.763 174.600 -0.293 0.000 1.155 95 S CA -0.925 57.270 58.200 -0.009 0.000 0.827 95 S CB 1.468 64.653 63.200 -0.025 0.000 1.130 95 S HN -0.007 nan 8.310 nan 0.000 0.467 96 L N 1.366 122.192 121.223 -0.663 0.000 2.043 96 L HA 0.021 4.557 4.340 0.326 0.000 0.212 96 L C 2.168 178.853 176.870 -0.308 0.000 1.075 96 L CA 2.266 56.602 54.840 -0.839 0.000 0.752 96 L CB -1.297 40.392 42.059 -0.616 0.000 0.891 96 L HN 0.882 nan 8.230 nan 0.000 0.432 97 E N -0.251 119.835 120.200 -0.190 0.000 2.077 97 E HA -0.225 4.321 4.350 0.326 0.000 0.193 97 E C 2.118 178.680 176.600 -0.064 0.000 0.989 97 E CA 1.520 57.856 56.400 -0.107 0.000 0.800 97 E CB -0.216 29.438 29.700 -0.075 0.000 0.746 97 E HN 0.629 nan 8.360 nan 0.000 0.452 98 E N -0.525 119.654 120.200 -0.035 0.000 2.489 98 E HA -0.043 4.503 4.350 0.326 0.000 0.193 98 E C -0.388 176.266 176.600 0.090 0.000 1.057 98 E CA -0.340 56.069 56.400 0.015 0.000 0.866 98 E CB 0.114 29.826 29.700 0.021 0.000 0.916 98 E HN 0.098 nan 8.360 nan 0.000 0.500 99 F N 1.682 121.572 119.950 -0.101 0.000 2.487 99 F HA 0.153 4.874 4.527 0.324 0.000 0.364 99 F C 0.347 176.193 175.800 0.077 0.000 1.126 99 F CA 0.106 58.100 58.000 -0.011 0.000 1.135 99 F CB 0.333 39.256 39.000 -0.129 0.000 1.127 99 F HN -0.147 nan 8.300 nan 0.000 0.559 100 N N 2.634 121.293 118.700 -0.068 0.000 2.082 100 N HA 0.094 5.030 4.740 0.326 0.000 0.228 100 N C -1.547 173.895 175.510 -0.113 0.000 1.341 100 N CA 0.005 53.012 53.050 -0.071 0.000 0.873 100 N CB 0.457 38.934 38.487 -0.016 0.000 1.137 100 N HN 0.463 nan 8.380 nan 0.000 0.505 101 D N -0.250 120.107 120.400 -0.071 0.000 2.819 101 D HA 0.405 5.241 4.640 0.326 0.000 0.232 101 D C -1.097 175.228 176.300 0.042 0.000 1.160 101 D CA -0.289 53.648 54.000 -0.105 0.000 0.858 101 D CB 3.034 43.818 40.800 -0.025 0.000 1.610 101 D HN -0.305 nan 8.370 nan 0.000 0.481 102 V N 2.617 122.417 119.914 -0.189 0.000 2.525 102 V HA 0.379 4.695 4.120 0.326 0.000 0.299 102 V C -1.302 174.557 176.094 -0.392 0.000 1.034 102 V CA -0.661 61.588 62.300 -0.085 0.000 0.863 102 V CB 1.379 33.167 31.823 -0.058 0.000 0.999 102 V HN 0.414 nan 8.190 nan 0.000 0.423 103 Y N 4.873 124.920 120.300 -0.422 0.000 2.376 103 Y HA 0.730 5.475 4.550 0.325 0.000 0.340 103 Y C -0.179 175.335 175.900 -0.644 0.000 0.965 103 Y CA -0.785 56.929 58.100 -0.644 0.000 1.078 103 Y CB 1.922 39.665 38.460 -1.195 0.000 1.193 103 Y HN 0.435 nan 8.280 nan 0.000 0.452 104 L N 4.203 125.255 121.223 -0.284 0.000 2.341 104 L HA 0.735 5.271 4.340 0.326 0.000 0.278 104 L C -0.986 175.777 176.870 -0.179 0.000 1.005 104 L CA -1.063 53.632 54.840 -0.242 0.000 0.818 104 L CB 1.663 43.610 42.059 -0.187 0.000 1.259 104 L HN 0.295 nan 8.230 nan 0.000 0.418 105 V N 1.759 121.567 119.914 -0.176 0.000 2.417 105 V HA 0.676 4.992 4.120 0.326 0.000 0.291 105 V C 0.046 176.081 176.094 -0.098 0.000 1.024 105 V CA -0.256 61.972 62.300 -0.121 0.000 0.861 105 V CB 1.663 33.425 31.823 -0.102 0.000 0.985 105 V HN 0.871 nan 8.190 nan 0.000 0.436 106 T N 1.983 116.486 114.554 -0.085 0.000 2.696 106 T HA 0.490 5.036 4.350 0.326 0.000 0.291 106 T C -0.680 173.949 174.700 -0.119 0.000 1.095 106 T CA -0.588 61.448 62.100 -0.106 0.000 1.026 106 T CB 1.073 69.930 68.868 -0.018 0.000 1.390 106 T HN 0.779 nan 8.240 nan 0.000 0.513 107 H N 0.550 119.639 119.070 0.033 0.000 2.897 107 H HA 0.385 5.135 4.556 0.324 0.000 0.347 107 H C -0.101 175.242 175.328 0.024 0.000 1.068 107 H CA -0.054 56.012 56.048 0.030 0.000 1.426 107 H CB 0.355 30.133 29.762 0.026 0.000 1.410 107 H HN 0.236 nan 8.280 nan 0.000 0.597 108 L N 3.533 124.841 121.223 0.141 0.000 2.257 108 L HA 0.103 4.639 4.340 0.326 0.000 0.290 108 L C 0.356 177.276 176.870 0.084 0.000 1.044 108 L CA -0.137 54.756 54.840 0.088 0.000 0.810 108 L CB 0.683 42.782 42.059 0.067 0.000 1.193 108 L HN 0.713 nan 8.230 nan 0.000 0.425 109 M N 3.104 122.740 119.600 0.061 0.000 2.276 109 M HA 0.321 4.997 4.480 0.326 0.000 0.262 109 M C 1.510 177.827 176.300 0.028 0.000 1.098 109 M CA 1.167 56.490 55.300 0.039 0.000 1.167 109 M CB -0.990 31.624 32.600 0.023 0.000 1.337 109 M HN 0.863 nan 8.290 nan 0.000 0.446 110 G N 0.232 109.044 108.800 0.021 0.000 2.184 110 G HA2 0.008 4.164 3.960 0.326 0.000 0.206 110 G HA3 0.008 4.164 3.960 0.326 0.000 0.206 110 G C 0.142 175.046 174.900 0.007 0.000 0.995 110 G CA 0.218 45.328 45.100 0.016 0.000 0.651 110 G HN 0.872 nan 8.290 nan 0.000 0.511 111 A N -0.422 122.399 122.820 0.001 0.000 2.602 111 A HA 0.775 5.291 4.320 0.326 0.000 0.290 111 A C -0.848 176.728 177.584 -0.014 0.000 1.114 111 A CA 0.342 52.376 52.037 -0.006 0.000 0.683 111 A CB 1.189 20.186 19.000 -0.006 0.000 1.281 111 A HN 0.987 nan 8.150 nan 0.000 0.416 112 D N -0.832 119.556 120.400 -0.019 0.000 2.449 112 D HA 0.466 5.302 4.640 0.326 0.000 0.250 112 D C 0.681 176.962 176.300 -0.032 0.000 1.050 112 D CA -0.662 53.320 54.000 -0.030 0.000 1.024 112 D CB 0.659 41.436 40.800 -0.038 0.000 1.218 112 D HN 0.327 nan 8.370 nan 0.000 0.566 113 L N 0.705 121.900 121.223 -0.046 0.000 2.131 113 L HA -0.039 4.497 4.340 0.326 0.000 0.210 113 L C 1.431 178.286 176.870 -0.025 0.000 1.092 113 L CA 1.757 56.571 54.840 -0.043 0.000 0.759 113 L CB -1.064 40.956 42.059 -0.064 0.000 0.903 113 L HN 0.496 nan 8.230 nan 0.000 0.435 114 N N -0.421 118.267 118.700 -0.021 0.000 2.061 114 N HA -0.230 4.706 4.740 0.326 0.000 0.193 114 N C 1.369 176.882 175.510 0.004 0.000 1.030 114 N CA 1.598 54.651 53.050 0.005 0.000 0.856 114 N CB -0.303 38.193 38.487 0.015 0.000 1.023 114 N HN 0.401 nan 8.380 nan 0.000 0.424 115 N N 0.652 119.350 118.700 -0.004 0.000 2.272 115 N HA -0.111 4.825 4.740 0.326 0.000 0.185 115 N C 1.341 176.847 175.510 -0.007 0.000 1.014 115 N CA 0.782 53.830 53.050 -0.003 0.000 0.870 115 N CB -0.210 38.274 38.487 -0.006 0.000 0.975 115 N HN 0.244 nan 8.380 nan 0.000 0.433 116 I N 0.681 121.244 120.570 -0.012 0.000 2.353 116 I HA -0.081 4.285 4.170 0.326 0.000 0.248 116 I C 1.373 177.480 176.117 -0.017 0.000 1.119 116 I CA 0.283 61.571 61.300 -0.019 0.000 1.417 116 I CB -0.627 37.359 38.000 -0.023 0.000 1.078 116 I HN -0.044 nan 8.210 nan 0.000 0.421 122 L N 1.016 122.276 121.223 0.063 0.000 2.358 122 L HA 0.513 5.049 4.340 0.326 0.000 0.268 122 L C 1.238 178.196 176.870 0.145 0.000 1.032 122 L CA -0.350 54.547 54.840 0.095 0.000 0.805 122 L CB 1.131 43.257 42.059 0.110 0.000 1.253 122 L HN 0.605 nan 8.230 nan 0.000 0.452 123 T N -3.450 111.251 114.554 0.244 0.000 2.899 123 T HA 0.148 4.694 4.350 0.326 0.000 0.284 123 T C 0.791 175.596 174.700 0.175 0.000 1.004 123 T CA -0.335 61.891 62.100 0.209 0.000 1.043 123 T CB 0.780 69.782 68.868 0.222 0.000 1.013 123 T HN 0.664 nan 8.240 nan 0.000 0.518 124 D N 0.587 121.059 120.400 0.121 0.000 2.172 124 D HA -0.193 4.643 4.640 0.326 0.000 0.196 124 D C 1.554 177.910 176.300 0.092 0.000 0.999 124 D CA 1.877 55.957 54.000 0.134 0.000 0.856 124 D CB -0.232 40.642 40.800 0.123 0.000 0.934 124 D HN 0.821 nan 8.370 nan 0.000 0.453 125 D N -1.510 118.884 120.400 -0.011 0.000 2.183 125 D HA -0.153 4.683 4.640 0.326 0.000 0.203 125 D C 1.747 178.037 176.300 -0.018 0.000 0.969 125 D CA 1.014 54.979 54.000 -0.058 0.000 0.842 125 D CB -0.053 40.641 40.800 -0.177 0.000 0.957 125 D HN 0.360 nan 8.370 nan 0.000 0.484 126 H N -0.466 118.691 119.070 0.145 0.000 2.363 126 H HA -0.005 4.746 4.556 0.326 0.000 0.301 126 H C 2.296 177.729 175.328 0.176 0.000 1.074 126 H CA 1.111 57.261 56.048 0.171 0.000 1.354 126 H CB -0.252 29.586 29.762 0.127 0.000 1.397 126 H HN 0.119 nan 8.280 nan 0.000 0.516 127 V N 1.465 121.540 119.914 0.268 0.000 2.343 127 V HA -0.256 4.060 4.120 0.326 0.000 0.247 127 V C 2.487 178.753 176.094 0.285 0.000 1.051 127 V CA 1.575 64.021 62.300 0.244 0.000 1.036 127 V CB -0.552 31.417 31.823 0.244 0.000 0.654 127 V HN 0.368 nan 8.190 nan 0.000 0.451 128 Q N -1.012 118.933 119.800 0.242 0.000 2.045 128 Q HA -0.269 4.267 4.340 0.326 0.000 0.206 128 Q C 2.201 178.343 176.000 0.236 0.000 0.991 128 Q CA 2.403 58.319 55.803 0.188 0.000 0.851 128 Q CB -0.335 28.401 28.738 -0.003 0.000 0.911 128 Q HN 0.635 nan 8.270 nan 0.000 0.418 129 F N 0.872 120.730 119.950 -0.154 0.000 2.146 129 F HA -0.101 4.623 4.527 0.328 0.000 0.298 129 F C 1.744 177.455 175.800 -0.148 0.000 1.096 129 F CA 1.048 58.763 58.000 -0.475 0.000 1.275 129 F CB -0.271 38.525 39.000 -0.341 0.000 1.008 129 F HN -0.029 nan 8.300 nan 0.000 0.480 130 L N -0.345 120.826 121.223 -0.087 0.000 2.046 130 L HA -0.249 4.287 4.340 0.326 0.000 0.208 130 L C 2.397 179.187 176.870 -0.133 0.000 1.077 130 L CA 0.811 55.538 54.840 -0.189 0.000 0.747 130 L CB -0.688 41.339 42.059 -0.053 0.000 0.896 130 L HN 0.100 nan 8.230 nan 0.000 0.432 131 I N -1.289 119.302 120.570 0.034 0.000 2.500 131 I HA -0.253 4.113 4.170 0.326 0.000 0.252 131 I C 2.448 178.476 176.117 -0.149 0.000 1.142 131 I CA 1.211 62.538 61.300 0.045 0.000 1.451 131 I CB -1.069 37.112 38.000 0.301 0.000 1.093 131 I HN 0.252 nan 8.210 nan 0.000 0.430 132 Y N 2.424 122.545 120.300 -0.300 0.000 2.081 132 Y HA -0.325 4.423 4.550 0.329 0.000 0.280 132 Y C 2.724 178.377 175.900 -0.411 0.000 1.163 132 Y CA 2.106 59.833 58.100 -0.622 0.000 1.135 132 Y CB -0.362 37.847 38.460 -0.419 0.000 0.970 132 Y HN 0.212 nan 8.280 nan 0.000 0.498 133 Q N -0.133 119.409 119.800 -0.430 0.000 2.124 133 Q HA -0.168 4.368 4.340 0.326 0.000 0.202 133 Q C 2.396 178.178 176.000 -0.363 0.000 0.977 133 Q CA 1.966 57.515 55.803 -0.423 0.000 0.850 133 Q CB -0.177 28.310 28.738 -0.418 0.000 0.901 133 Q HN 0.592 nan 8.270 nan 0.000 0.429 134 I N 0.474 120.860 120.570 -0.306 0.000 2.226 134 I HA -0.292 4.074 4.170 0.326 0.000 0.245 134 I C 2.070 178.016 176.117 -0.286 0.000 1.100 134 I CA 1.090 62.245 61.300 -0.242 0.000 1.374 134 I CB -0.147 37.745 38.000 -0.180 0.000 1.057 134 I HN 0.213 nan 8.210 nan 0.000 0.413 135 L N 0.027 121.042 121.223 -0.348 0.000 2.141 135 L HA -0.166 4.370 4.340 0.326 0.000 0.209 135 L C 2.707 179.352 176.870 -0.376 0.000 1.094 135 L CA 1.009 55.647 54.840 -0.337 0.000 0.763 135 L CB -0.503 41.323 42.059 -0.388 0.000 0.908 135 L HN 0.209 nan 8.230 nan 0.000 0.437 136 R N 0.238 120.443 120.500 -0.493 0.000 2.073 136 R HA -0.102 4.434 4.340 0.326 0.000 0.229 136 R C 2.282 178.400 176.300 -0.303 0.000 1.120 136 R CA 1.287 57.158 56.100 -0.382 0.000 0.967 136 R CB -0.377 29.647 30.300 -0.459 0.000 0.862 136 R HN 0.348 nan 8.270 nan 0.000 0.436 137 G N 1.065 109.672 108.800 -0.321 0.000 2.418 137 G HA2 -0.214 3.942 3.960 0.326 0.000 0.217 137 G HA3 -0.214 3.942 3.960 0.326 0.000 0.217 137 G C 1.210 175.856 174.900 -0.423 0.000 1.158 137 G CA 0.282 45.112 45.100 -0.451 0.000 0.771 137 G HN 0.158 nan 8.290 nan 0.000 0.545 138 L N 0.760 121.754 121.223 -0.381 0.000 2.141 138 L HA 0.095 4.631 4.340 0.326 0.000 0.209 138 L C 2.611 179.180 176.870 -0.502 0.000 1.094 138 L CA 1.481 56.004 54.840 -0.528 0.000 0.763 138 L CB -0.853 40.865 42.059 -0.568 0.000 0.908 138 L HN 0.264 nan 8.230 nan 0.000 0.437 139 K N -1.306 118.920 120.400 -0.291 0.000 2.063 139 K HA -0.280 4.236 4.320 0.326 0.000 0.208 139 K C 2.335 178.873 176.600 -0.104 0.000 1.048 139 K CA 1.818 58.027 56.287 -0.131 0.000 0.928 139 K CB -0.330 32.125 32.500 -0.076 0.000 0.713 139 K HN 0.266 nan 8.250 nan 0.000 0.442 140 Y N 1.079 121.177 120.300 -0.337 0.000 2.163 140 Y HA -0.172 4.575 4.550 0.328 0.000 0.288 140 Y C 1.851 177.596 175.900 -0.257 0.000 1.136 140 Y CA 1.672 59.580 58.100 -0.320 0.000 1.147 140 Y CB -0.067 38.016 38.460 -0.628 0.000 0.987 140 Y HN 0.011 nan 8.280 nan 0.000 0.509 141 I N -0.339 120.096 120.570 -0.224 0.000 2.142 141 I HA -0.387 3.979 4.170 0.326 0.000 0.240 141 I C 2.226 178.292 176.117 -0.084 0.000 1.078 141 I CA 1.949 63.100 61.300 -0.248 0.000 1.343 141 I CB -0.662 37.149 38.000 -0.315 0.000 1.046 141 I HN 0.336 nan 8.210 nan 0.000 0.405 142 H N -0.186 118.818 119.070 -0.109 0.000 2.457 142 H HA -0.140 4.609 4.556 0.322 0.000 0.297 142 H C 2.414 177.704 175.328 -0.063 0.000 1.092 142 H CA 1.161 57.177 56.048 -0.054 0.000 1.309 142 H CB 0.026 29.773 29.762 -0.024 0.000 1.382 142 H HN 0.403 nan 8.280 nan 0.000 0.535 143 S N 0.294 116.003 115.700 0.014 0.000 2.515 143 S HA 0.052 4.718 4.470 0.326 0.000 0.231 143 S C 1.894 176.462 174.600 -0.054 0.000 0.987 143 S CA 0.438 58.618 58.200 -0.032 0.000 0.936 143 S CB 0.241 63.398 63.200 -0.071 0.000 0.766 143 S HN 0.395 nan 8.310 nan 0.000 0.528 144 A N 0.987 123.759 122.820 -0.080 0.000 2.345 144 A HA 0.330 4.846 4.320 0.326 0.000 0.225 144 A C 0.341 177.958 177.584 0.056 0.000 1.243 144 A CA 0.132 52.156 52.037 -0.022 0.000 0.875 144 A CB -0.250 18.696 19.000 -0.091 0.000 0.929 144 A HN 0.351 nan 8.150 nan 0.000 0.502 145 D N -0.793 119.634 120.400 0.045 0.000 2.772 145 D HA -0.152 4.683 4.640 0.326 0.000 0.233 145 D C -0.354 175.999 176.300 0.089 0.000 1.143 145 D CA 1.105 55.138 54.000 0.056 0.000 0.700 145 D CB -1.485 39.342 40.800 0.045 0.000 1.076 145 D HN 0.562 nan 8.370 nan 0.000 0.430 146 I N 0.562 121.191 120.570 0.098 0.000 2.404 146 I HA 0.398 4.764 4.170 0.326 0.000 0.293 146 I C 0.800 177.029 176.117 0.186 0.000 0.992 146 I CA -0.798 60.578 61.300 0.127 0.000 1.149 146 I CB 1.748 39.793 38.000 0.075 0.000 1.315 146 I HN -0.158 nan 8.210 nan 0.000 0.446 147 I N 4.562 125.246 120.570 0.190 0.000 2.607 147 I HA 0.212 4.578 4.170 0.326 0.000 0.305 147 I C 1.137 177.405 176.117 0.252 0.000 0.995 147 I CA -0.543 60.906 61.300 0.248 0.000 1.148 147 I CB 1.713 39.839 38.000 0.209 0.000 1.323 147 I HN 0.673 nan 8.210 nan 0.000 0.461 148 H N 4.551 123.754 119.070 0.222 0.000 2.294 148 H HA 0.049 4.804 4.556 0.331 0.000 0.306 148 H C 1.473 176.869 175.328 0.113 0.000 1.065 148 H CA 1.977 58.135 56.048 0.183 0.000 1.343 148 H CB 0.427 30.276 29.762 0.145 0.000 1.396 148 H HN 0.623 nan 8.280 nan 0.000 0.506 149 R N -0.829 119.872 120.500 0.334 0.000 3.769 149 R HA -0.191 4.345 4.340 0.326 0.000 0.443 149 R C -0.554 175.836 176.300 0.150 0.000 0.647 149 R CA 1.516 57.711 56.100 0.158 0.000 1.563 149 R CB -1.262 29.080 30.300 0.070 0.000 2.174 149 R HN 0.396 nan 8.270 nan 0.000 0.403 150 D N 0.191 120.784 120.400 0.322 0.000 2.945 150 D HA 0.191 5.027 4.640 0.326 0.000 0.369 150 D C -1.213 175.001 176.300 -0.143 0.000 1.294 150 D CA -0.378 53.698 54.000 0.126 0.000 0.778 150 D CB 0.449 41.332 40.800 0.139 0.000 1.188 150 D HN 0.102 nan 8.370 nan 0.000 0.479 151 L N 2.055 123.055 121.223 -0.372 0.000 2.367 151 L HA 0.437 4.973 4.340 0.326 0.000 0.275 151 L C -0.281 176.397 176.870 -0.321 0.000 1.129 151 L CA 0.507 54.966 54.840 -0.634 0.000 0.839 151 L CB 0.151 41.947 42.059 -0.438 0.000 1.133 151 L HN 0.211 nan 8.230 nan 0.000 0.453 152 K N 2.857 123.029 120.400 -0.380 0.000 2.610 152 K HA 0.415 4.931 4.320 0.326 0.000 0.278 152 K C -2.820 173.518 176.600 -0.436 0.000 0.964 152 K CA -1.516 54.450 56.287 -0.536 0.000 0.859 152 K CB 0.862 33.120 32.500 -0.404 0.000 1.434 152 K HN 0.073 nan 8.250 nan 0.000 0.410 153 P HA -0.252 nan 4.420 nan 0.000 0.217 153 P C 1.200 178.399 177.300 -0.169 0.000 1.148 153 P CA 1.880 64.821 63.100 -0.266 0.000 0.828 153 P CB 0.082 31.662 31.700 -0.199 0.000 0.783 154 S N -0.869 114.734 115.700 -0.161 0.000 2.522 154 S HA -0.069 4.597 4.470 0.326 0.000 0.227 154 S C 1.070 175.619 174.600 -0.085 0.000 0.986 154 S CA 0.597 58.737 58.200 -0.099 0.000 0.929 154 S CB -1.249 61.902 63.200 -0.081 0.000 0.769 154 S HN 0.233 nan 8.310 nan 0.000 0.529 155 N N 1.103 119.743 118.700 -0.100 0.000 2.389 155 N HA 0.330 5.266 4.740 0.326 0.000 0.260 155 N C -0.789 174.699 175.510 -0.037 0.000 1.191 155 N CA -0.362 52.660 53.050 -0.047 0.000 0.885 155 N CB -0.069 38.426 38.487 0.013 0.000 1.162 155 N HN 0.356 nan 8.380 nan 0.000 0.512 156 L N 0.529 121.711 121.223 -0.069 0.000 2.298 156 L HA 0.737 5.273 4.340 0.326 0.000 0.284 156 L C -0.305 176.537 176.870 -0.046 0.000 1.013 156 L CA -1.147 53.657 54.840 -0.060 0.000 0.824 156 L CB 1.596 43.597 42.059 -0.096 0.000 1.221 156 L HN 0.125 nan 8.230 nan 0.000 0.418 157 A N 3.784 126.588 122.820 -0.026 0.000 2.290 157 A HA 0.705 5.221 4.320 0.326 0.000 0.310 157 A C -0.710 176.858 177.584 -0.027 0.000 1.202 157 A CA -0.464 51.562 52.037 -0.018 0.000 0.837 157 A CB 1.558 20.560 19.000 0.003 0.000 1.139 157 A HN 0.458 nan 8.150 nan 0.000 0.509 158 V N 4.030 123.929 119.914 -0.025 0.000 2.709 158 V HA 0.523 4.839 4.120 0.326 0.000 0.308 158 V C -0.812 175.277 176.094 -0.008 0.000 1.062 158 V CA -0.755 61.527 62.300 -0.029 0.000 0.901 158 V CB 1.949 33.751 31.823 -0.034 0.000 1.003 158 V HN 1.177 nan 8.190 nan 0.000 0.425 159 N N 4.373 123.073 118.700 0.000 0.000 2.604 159 N HA 0.378 5.314 4.740 0.326 0.000 0.297 159 N C 0.519 176.045 175.510 0.026 0.000 1.266 159 N CA -0.537 52.523 53.050 0.016 0.000 0.961 159 N CB 0.492 38.991 38.487 0.020 0.000 1.166 159 N HN 0.513 nan 8.380 nan 0.000 0.601 160 E N -0.762 119.456 120.200 0.030 0.000 2.274 160 E HA -0.105 4.441 4.350 0.326 0.000 0.194 160 E C -0.030 176.599 176.600 0.049 0.000 0.996 160 E CA 0.869 57.288 56.400 0.032 0.000 0.840 160 E CB -0.279 29.438 29.700 0.027 0.000 0.772 160 E HN 0.624 nan 8.360 nan 0.000 0.491 161 D N -0.518 119.920 120.400 0.064 0.000 2.363 161 D HA -0.007 4.829 4.640 0.326 0.000 0.226 161 D C 0.150 176.552 176.300 0.170 0.000 1.020 161 D CA 0.210 54.269 54.000 0.098 0.000 0.892 161 D CB -0.168 40.688 40.800 0.093 0.000 0.900 161 D HN 0.107 nan 8.370 nan 0.000 0.531 162 C N 0.308 119.687 119.300 0.132 0.000 4.392 162 C HA -0.189 4.467 4.460 0.326 0.000 0.280 162 C C 0.395 175.440 174.990 0.093 0.000 1.381 162 C CA -0.291 58.818 59.018 0.151 0.000 1.871 162 C CB -2.593 25.314 27.740 0.278 0.000 1.323 162 C HN 0.420 nan 8.230 nan 0.000 0.772 163 E N -0.095 120.149 120.200 0.073 0.000 2.354 163 E HA 0.523 5.068 4.350 0.326 0.000 0.269 163 E C -0.103 176.437 176.600 -0.100 0.000 1.036 163 E CA -0.079 56.304 56.400 -0.028 0.000 0.876 163 E CB 0.986 30.699 29.700 0.021 0.000 1.009 163 E HN 0.579 nan 8.360 nan 0.000 0.416 164 L N 2.233 123.355 121.223 -0.169 0.000 2.385 164 L HA 0.483 5.019 4.340 0.326 0.000 0.273 164 L C -1.293 175.511 176.870 -0.109 0.000 0.990 164 L CA -0.561 54.191 54.840 -0.146 0.000 0.821 164 L CB 1.151 43.081 42.059 -0.214 0.000 1.279 164 L HN 0.402 nan 8.230 nan 0.000 0.412 165 K N 5.042 125.406 120.400 -0.061 0.000 2.375 165 K HA 0.573 5.089 4.320 0.326 0.000 0.249 165 K C -1.207 175.399 176.600 0.009 0.000 0.942 165 K CA -0.661 55.612 56.287 -0.023 0.000 0.806 165 K CB 2.623 35.132 32.500 0.016 0.000 1.227 165 K HN 0.511 nan 8.250 nan 0.000 0.430 166 I N 3.333 123.927 120.570 0.041 0.000 2.342 166 I HA 0.187 4.553 4.170 0.326 0.000 0.291 166 I C -0.513 175.781 176.117 0.295 0.000 1.010 166 I CA -0.710 60.664 61.300 0.123 0.000 1.308 166 I CB 0.782 38.844 38.000 0.103 0.000 1.400 166 I HN 0.329 nan 8.210 nan 0.000 0.488 167 L N 6.283 127.652 121.223 0.244 0.000 2.331 167 L HA 0.501 5.037 4.340 0.326 0.000 0.275 167 L C -0.195 176.734 176.870 0.098 0.000 1.022 167 L CA 0.213 55.142 54.840 0.149 0.000 0.812 167 L CB 1.133 43.216 42.059 0.041 0.000 1.257 167 L HN 0.613 nan 8.230 nan 0.000 0.435 168 D N 2.013 122.230 120.400 -0.305 0.000 3.068 168 D HA -0.230 4.605 4.640 0.326 0.000 0.218 168 D C -0.511 175.388 176.300 -0.668 0.000 1.145 168 D CA 1.519 55.250 54.000 -0.448 0.000 0.896 168 D CB -1.764 38.904 40.800 -0.219 0.000 1.105 168 D HN 0.432 nan 8.370 nan 0.000 0.423 169 F N -1.222 118.422 119.950 -0.510 0.000 2.450 169 F HA 0.507 5.220 4.527 0.310 0.000 0.339 169 F C 1.739 177.320 175.800 -0.365 0.000 1.146 169 F CA -0.078 57.439 58.000 -0.804 0.000 1.267 169 F CB 0.513 39.300 39.000 -0.355 0.000 1.178 169 F HN 0.043 nan 8.300 nan 0.000 0.585 170 G N 1.842 110.589 108.800 -0.088 0.000 2.159 170 G HA2 -0.267 3.889 3.960 0.326 0.000 0.256 170 G HA3 -0.267 3.889 3.960 0.326 0.000 0.256 170 G C 0.371 175.259 174.900 -0.020 0.000 0.977 170 G CA 0.434 45.560 45.100 0.044 0.000 0.652 170 G HN 0.726 nan 8.290 nan 0.000 0.531 171 L N -0.405 120.751 121.223 -0.112 0.000 2.362 171 L HA 0.570 5.106 4.340 0.326 0.000 0.204 171 L C 2.243 179.126 176.870 0.021 0.000 1.060 171 L CA 0.578 55.392 54.840 -0.042 0.000 0.827 171 L CB -0.734 41.239 42.059 -0.143 0.000 1.027 171 L HN 0.382 nan 8.230 nan 0.000 0.474 187 W N 0.629 121.878 121.300 -0.085 0.000 2.387 187 W HA -0.020 4.836 4.660 0.327 0.000 0.272 187 W C 0.826 177.122 176.519 -0.372 0.000 1.224 187 W CA 0.916 58.086 57.345 -0.292 0.000 1.210 187 W CB -0.445 28.692 29.460 -0.538 0.000 1.125 187 W HN 0.291 nan 8.180 nan 0.000 0.572 188 Y N -1.077 119.419 120.300 0.327 0.000 2.531 188 Y HA 0.274 5.020 4.550 0.327 0.000 0.249 188 Y C 1.210 177.307 175.900 0.329 0.000 1.168 188 Y CA -0.678 57.605 58.100 0.306 0.000 1.226 188 Y CB -0.243 38.316 38.460 0.165 0.000 1.177 188 Y HN -0.331 nan 8.280 nan 0.000 0.527 189 R N 1.647 122.319 120.500 0.287 0.000 2.410 189 R HA 0.636 5.172 4.340 0.326 0.000 0.288 189 R C 0.091 176.292 176.300 -0.164 0.000 1.051 189 R CA -0.344 55.805 56.100 0.081 0.000 1.021 189 R CB 0.599 30.859 30.300 -0.067 0.000 1.032 189 R HN 0.186 nan 8.270 nan 0.000 0.481 190 A N 5.745 128.349 122.820 -0.360 0.000 2.445 190 A HA 0.213 4.729 4.320 0.326 0.000 0.242 190 A C -1.638 175.392 177.584 -0.924 0.000 1.075 190 A CA -1.301 50.161 52.037 -0.959 0.000 0.777 190 A CB 0.106 18.823 19.000 -0.472 0.000 1.013 190 A HN 0.749 nan 8.150 nan 0.000 0.493 191 P HA -0.203 nan 4.420 nan 0.000 0.218 191 P C 1.012 177.618 177.300 -1.158 0.000 1.148 191 P CA 1.580 64.052 63.100 -1.047 0.000 0.822 191 P CB 0.059 31.135 31.700 -1.041 0.000 0.784 192 E N 0.086 119.731 120.200 -0.924 0.000 2.427 192 E HA -0.062 4.484 4.350 0.326 0.000 0.196 192 E C 1.786 178.110 176.600 -0.460 0.000 1.028 192 E CA 0.656 56.627 56.400 -0.714 0.000 0.864 192 E CB -0.782 28.840 29.700 -0.131 0.000 0.813 192 E HN 0.333 nan 8.360 nan 0.000 0.514 193 I N 0.104 120.389 120.570 -0.475 0.000 3.265 193 I HA -0.061 4.305 4.170 0.326 0.000 0.282 193 I C 2.275 178.182 176.117 -0.350 0.000 1.207 193 I CA 0.081 61.158 61.300 -0.372 0.000 1.449 193 I CB -0.112 37.657 38.000 -0.384 0.000 1.121 193 I HN -0.044 nan 8.210 nan 0.000 0.442 194 M N 0.205 119.522 119.600 -0.473 0.000 2.117 194 M HA -0.126 4.550 4.480 0.326 0.000 0.262 194 M C 2.079 178.199 176.300 -0.299 0.000 1.065 194 M CA 1.716 56.737 55.300 -0.466 0.000 1.114 194 M CB -0.652 31.628 32.600 -0.535 0.000 1.361 194 M HN 0.214 nan 8.290 nan 0.000 0.408 195 L N -0.346 120.618 121.223 -0.431 0.000 2.616 195 L HA 0.149 4.684 4.340 0.326 0.000 0.229 195 L C 0.040 176.883 176.870 -0.045 0.000 1.110 195 L CA 0.539 55.235 54.840 -0.241 0.000 0.884 195 L CB -0.290 41.598 42.059 -0.286 0.000 1.115 195 L HN 0.468 nan 8.230 nan 0.000 0.481 196 N N -0.705 117.934 118.700 -0.102 0.000 2.780 196 N HA -0.209 4.726 4.740 0.326 0.000 0.248 196 N C 0.036 175.694 175.510 0.246 0.000 1.102 196 N CA 0.550 53.635 53.050 0.059 0.000 0.697 196 N CB -1.142 37.392 38.487 0.077 0.000 1.028 196 N HN 0.270 nan 8.380 nan 0.000 0.554 197 W N 1.293 122.615 121.300 0.038 0.000 1.593 197 W HA 0.192 5.048 4.660 0.326 0.000 0.480 197 W C 1.798 178.387 176.519 0.117 0.000 2.061 197 W CA -0.462 56.918 57.345 0.058 0.000 2.265 197 W CB -0.889 28.586 29.460 0.026 0.000 1.934 197 W HN 0.031 nan 8.180 nan 0.000 0.854 198 M N 1.355 121.201 119.600 0.411 0.000 2.261 198 M HA 0.018 4.694 4.480 0.326 0.000 0.350 198 M C 0.088 176.580 176.300 0.319 0.000 1.343 198 M CA 0.787 56.257 55.300 0.284 0.000 1.003 198 M CB -0.527 32.183 32.600 0.183 0.000 1.848 198 M HN 0.148 nan 8.290 nan 0.000 0.456 199 H N 4.060 123.171 119.070 0.068 0.000 3.392 199 H HA -0.067 4.685 4.556 0.326 0.000 0.212 199 H C -0.375 174.882 175.328 -0.118 0.000 0.853 199 H CA -0.372 55.652 56.048 -0.040 0.000 1.357 199 H CB -0.882 28.827 29.762 -0.088 0.000 1.549 199 H HN 0.646 nan 8.280 nan 0.000 0.521 200 Y N 1.936 122.299 120.300 0.106 0.000 2.546 200 Y HA -0.091 4.654 4.550 0.324 0.000 0.351 200 Y C 0.513 176.439 175.900 0.043 0.000 1.266 200 Y CA -0.927 57.210 58.100 0.062 0.000 1.487 200 Y CB 0.443 38.913 38.460 0.016 0.000 1.365 200 Y HN 0.545 nan 8.280 nan 0.000 0.642 201 N N -0.694 118.125 118.700 0.198 0.000 2.989 201 N HA 0.223 5.159 4.740 0.326 0.000 0.338 201 N C 0.038 175.623 175.510 0.125 0.000 1.369 201 N CA -0.712 52.386 53.050 0.080 0.000 0.794 201 N CB 0.390 38.898 38.487 0.034 0.000 1.359 201 N HN 0.752 nan 8.380 nan 0.000 0.609 202 Q N -1.121 118.655 119.800 -0.040 0.000 2.364 202 Q HA -0.061 4.475 4.340 0.326 0.000 0.207 202 Q C 0.746 176.673 176.000 -0.121 0.000 0.970 202 Q CA 1.509 57.163 55.803 -0.248 0.000 0.888 202 Q CB -0.451 27.887 28.738 -0.667 0.000 0.951 202 Q HN 0.872 nan 8.270 nan 0.000 0.469 203 T N -1.904 112.666 114.554 0.027 0.000 3.163 203 T HA -0.017 4.529 4.350 0.326 0.000 0.260 203 T C 1.823 176.631 174.700 0.181 0.000 1.156 203 T CA 0.683 62.859 62.100 0.126 0.000 1.072 203 T CB -0.530 68.423 68.868 0.141 0.000 0.937 203 T HN 0.224 nan 8.240 nan 0.000 0.528 204 V N -0.555 119.451 119.914 0.154 0.000 2.568 204 V HA -0.130 4.186 4.120 0.326 0.000 0.253 204 V C 1.936 178.151 176.094 0.202 0.000 1.072 204 V CA 1.850 64.225 62.300 0.125 0.000 1.084 204 V CB -0.667 31.151 31.823 -0.007 0.000 0.676 204 V HN 0.335 nan 8.190 nan 0.000 0.469 205 D N -0.127 120.406 120.400 0.221 0.000 2.305 205 D HA 0.114 4.950 4.640 0.326 0.000 0.206 205 D C 2.099 178.520 176.300 0.202 0.000 0.974 205 D CA 0.556 54.692 54.000 0.227 0.000 0.871 205 D CB 0.241 41.236 40.800 0.325 0.000 0.947 205 D HN 0.394 nan 8.370 nan 0.000 0.516 206 I N 0.607 121.313 120.570 0.226 0.000 2.252 206 I HA -0.195 4.171 4.170 0.326 0.000 0.245 206 I C 2.366 178.587 176.117 0.174 0.000 1.102 206 I CA 0.655 62.060 61.300 0.175 0.000 1.385 206 I CB -1.051 37.053 38.000 0.172 0.000 1.064 206 I HN 0.250 nan 8.210 nan 0.000 0.414 207 W N 2.244 123.597 121.300 0.089 0.000 2.302 207 W HA -0.312 4.542 4.660 0.324 0.000 0.320 207 W C 2.537 179.130 176.519 0.122 0.000 1.241 207 W CA 2.344 59.751 57.345 0.103 0.000 1.264 207 W CB -0.478 29.027 29.460 0.076 0.000 1.154 207 W HN 0.122 nan 8.180 nan 0.000 0.483 208 S N 0.523 116.402 115.700 0.298 0.000 2.399 208 S HA -0.171 4.495 4.470 0.326 0.000 0.231 208 S C 1.791 176.439 174.600 0.080 0.000 1.022 208 S CA 1.508 59.846 58.200 0.230 0.000 0.983 208 S CB -0.694 62.612 63.200 0.177 0.000 0.803 208 S HN 0.153 nan 8.310 nan 0.000 0.480 209 V N 1.736 121.668 119.914 0.029 0.000 2.515 209 V HA -0.112 4.204 4.120 0.326 0.000 0.250 209 V C 2.587 178.651 176.094 -0.050 0.000 1.058 209 V CA 1.810 64.100 62.300 -0.016 0.000 1.064 209 V CB -1.403 30.412 31.823 -0.013 0.000 0.675 209 V HN 0.589 nan 8.190 nan 0.000 0.461 210 G N -1.234 107.502 108.800 -0.107 0.000 2.418 210 G HA2 -0.246 3.910 3.960 0.326 0.000 0.217 210 G HA3 -0.246 3.910 3.960 0.326 0.000 0.217 210 G C 1.712 176.482 174.900 -0.215 0.000 1.158 210 G CA 1.290 46.270 45.100 -0.200 0.000 0.771 210 G HN 0.541 nan 8.290 nan 0.000 0.545 211 C N 0.171 119.365 119.300 -0.176 0.000 2.440 211 C HA 0.130 4.786 4.460 0.326 0.000 0.278 211 C C 2.812 177.846 174.990 0.073 0.000 1.295 211 C CA 0.254 59.231 59.018 -0.069 0.000 1.738 211 C CB -0.905 26.921 27.740 0.143 0.000 1.987 211 C HN 0.461 nan 8.230 nan 0.000 0.492 212 I N 0.576 121.211 120.570 0.109 0.000 2.202 212 I HA -0.268 4.098 4.170 0.326 0.000 0.242 212 I C 2.666 178.788 176.117 0.009 0.000 1.091 212 I CA 1.726 63.069 61.300 0.071 0.000 1.368 212 I CB -0.421 37.559 38.000 -0.033 0.000 1.058 212 I HN 0.359 nan 8.210 nan 0.000 0.410 213 M N 0.727 120.304 119.600 -0.039 0.000 2.117 213 M HA -0.215 4.461 4.480 0.326 0.000 0.262 213 M C 2.405 178.640 176.300 -0.108 0.000 1.065 213 M CA 2.150 57.416 55.300 -0.057 0.000 1.114 213 M CB -0.144 32.406 32.600 -0.084 0.000 1.361 213 M HN 0.249 nan 8.290 nan 0.000 0.408 214 A N 0.371 123.091 122.820 -0.166 0.000 1.873 214 A HA -0.288 4.228 4.320 0.326 0.000 0.218 214 A C 1.972 179.532 177.584 -0.039 0.000 1.193 214 A CA 2.282 54.210 52.037 -0.182 0.000 0.629 214 A CB -1.114 17.780 19.000 -0.177 0.000 0.826 214 A HN 0.750 nan 8.150 nan 0.000 0.447 215 E N -0.274 119.916 120.200 -0.017 0.000 2.153 215 E HA -0.136 4.410 4.350 0.326 0.000 0.194 215 E C 1.896 178.514 176.600 0.029 0.000 0.988 215 E CA 0.961 57.373 56.400 0.019 0.000 0.811 215 E CB -0.208 29.541 29.700 0.082 0.000 0.746 215 E HN 0.639 nan 8.360 nan 0.000 0.466 216 L N 0.337 121.576 121.223 0.026 0.000 2.093 216 L HA -0.146 4.390 4.340 0.326 0.000 0.208 216 L C 2.444 179.341 176.870 0.045 0.000 1.085 216 L CA 0.724 55.587 54.840 0.039 0.000 0.755 216 L CB -0.290 41.798 42.059 0.048 0.000 0.904 216 L HN 0.272 nan 8.230 nan 0.000 0.435 217 L N -0.663 120.577 121.223 0.028 0.000 2.131 217 L HA -0.112 4.424 4.340 0.326 0.000 0.206 217 L C 2.595 179.498 176.870 0.055 0.000 1.087 217 L CA 1.697 56.560 54.840 0.039 0.000 0.767 217 L CB -0.540 41.517 42.059 -0.004 0.000 0.917 217 L HN 0.404 nan 8.230 nan 0.000 0.441 218 T N -5.026 109.561 114.554 0.055 0.000 3.015 218 T HA 0.269 4.815 4.350 0.326 0.000 0.250 218 T C 1.532 176.240 174.700 0.014 0.000 1.057 218 T CA 0.575 62.700 62.100 0.042 0.000 1.066 218 T CB 0.885 69.777 68.868 0.039 0.000 0.959 218 T HN 0.396 nan 8.240 nan 0.000 0.488 219 G N 1.875 110.684 108.800 0.016 0.000 2.225 219 G HA2 -0.208 3.948 3.960 0.326 0.000 0.254 219 G HA3 -0.208 3.948 3.960 0.326 0.000 0.254 219 G C 0.193 175.090 174.900 -0.006 0.000 0.988 219 G CA -0.066 45.039 45.100 0.009 0.000 0.625 219 G HN 0.684 nan 8.290 nan 0.000 0.527 220 R N 0.697 121.179 120.500 -0.031 0.000 2.664 220 R HA 0.545 5.081 4.340 0.326 0.000 0.286 220 R C -0.284 175.956 176.300 -0.101 0.000 0.967 220 R CA -0.404 55.652 56.100 -0.072 0.000 0.933 220 R CB 0.848 31.084 30.300 -0.107 0.000 1.146 220 R HN 0.143 nan 8.270 nan 0.000 0.468 221 T N 2.998 117.462 114.554 -0.150 0.000 2.867 221 T HA -0.019 4.527 4.350 0.326 0.000 0.297 221 T C 1.620 176.126 174.700 -0.324 0.000 0.989 221 T CA -0.145 61.820 62.100 -0.225 0.000 1.159 221 T CB 0.430 69.031 68.868 -0.446 0.000 0.928 221 T HN 0.368 nan 8.240 nan 0.000 0.538 222 L N 3.389 124.389 121.223 -0.373 0.000 2.017 222 L HA 0.122 4.658 4.340 0.326 0.000 0.208 222 L C 0.322 176.756 176.870 -0.726 0.000 1.073 222 L CA 1.876 56.341 54.840 -0.625 0.000 0.745 222 L CB -0.143 41.380 42.059 -0.893 0.000 0.894 222 L HN 0.616 nan 8.230 nan 0.000 0.432 223 F N 0.707 120.514 119.950 -0.238 0.000 2.550 223 F HA 0.396 5.119 4.527 0.326 0.000 0.348 223 F C -2.125 173.404 175.800 -0.451 0.000 1.219 223 F CA -2.847 55.017 58.000 -0.228 0.000 1.203 223 F CB 0.174 39.140 39.000 -0.056 0.000 1.436 223 F HN 0.015 nan 8.300 nan 0.000 0.541 224 P HA 0.166 nan 4.420 nan 0.000 0.225 224 P C 0.657 177.668 177.300 -0.483 0.000 1.813 224 P CA 0.189 62.585 63.100 -1.174 0.000 1.013 224 P CB 0.383 31.426 31.700 -1.095 0.000 1.961 225 G N 1.225 109.965 108.800 -0.100 0.000 2.544 225 G HA2 0.216 4.372 3.960 0.326 0.000 0.242 225 G HA3 0.216 4.372 3.960 0.326 0.000 0.242 225 G C 1.109 176.176 174.900 0.280 0.000 1.247 225 G CA -0.082 45.088 45.100 0.117 0.000 0.840 225 G HN 0.343 nan 8.290 nan 0.000 0.578 226 T N -2.446 112.217 114.554 0.181 0.000 3.037 226 T HA 0.209 4.755 4.350 0.326 0.000 0.251 226 T C 0.357 175.148 174.700 0.151 0.000 1.079 226 T CA 0.886 63.095 62.100 0.182 0.000 1.067 226 T CB -0.024 68.913 68.868 0.114 0.000 0.948 226 T HN 0.674 nan 8.240 nan 0.000 0.496 227 D N -1.241 119.244 120.400 0.141 0.000 2.677 227 D HA 0.267 5.103 4.640 0.326 0.000 0.298 227 D C 0.188 176.594 176.300 0.176 0.000 1.250 227 D CA -0.814 53.272 54.000 0.144 0.000 0.888 227 D CB 0.138 40.987 40.800 0.082 0.000 1.397 227 D HN -0.142 nan 8.370 nan 0.000 0.461 228 H N -0.498 118.561 119.070 -0.017 0.000 2.390 228 H HA -0.043 4.709 4.556 0.326 0.000 0.298 228 H C 1.588 176.880 175.328 -0.060 0.000 1.106 228 H CA 1.446 57.462 56.048 -0.053 0.000 1.297 228 H CB -0.054 29.656 29.762 -0.086 0.000 1.375 228 H HN 0.316 nan 8.280 nan 0.000 0.509 229 I N 0.179 120.795 120.570 0.077 0.000 2.163 229 I HA -0.195 4.171 4.170 0.326 0.000 0.240 229 I C 2.266 178.424 176.117 0.067 0.000 1.081 229 I CA 1.429 62.749 61.300 0.032 0.000 1.353 229 I CB -1.131 36.879 38.000 0.017 0.000 1.054 229 I HN 0.240 nan 8.210 nan 0.000 0.407 230 D N 0.315 120.756 120.400 0.069 0.000 2.123 230 D HA -0.276 4.560 4.640 0.326 0.000 0.196 230 D C 2.162 178.488 176.300 0.045 0.000 0.992 230 D CA 1.507 55.545 54.000 0.064 0.000 0.833 230 D CB 0.076 40.917 40.800 0.068 0.000 0.954 230 D HN 0.208 nan 8.370 nan 0.000 0.455 231 Q N -0.310 119.513 119.800 0.039 0.000 2.014 231 Q HA -0.150 4.386 4.340 0.326 0.000 0.207 231 Q C 2.093 178.038 176.000 -0.091 0.000 0.993 231 Q CA 1.459 57.257 55.803 -0.008 0.000 0.850 231 Q CB -0.737 27.990 28.738 -0.018 0.000 0.916 231 Q HN 0.406 nan 8.270 nan 0.000 0.417 232 L N 0.438 121.608 121.223 -0.088 0.000 2.079 232 L HA -0.165 4.371 4.340 0.326 0.000 0.210 232 L C 2.034 178.893 176.870 -0.019 0.000 1.081 232 L CA 1.946 56.732 54.840 -0.089 0.000 0.752 232 L CB -0.435 41.608 42.059 -0.028 0.000 0.896 232 L HN 0.165 nan 8.230 nan 0.000 0.433 233 K N -1.009 119.413 120.400 0.037 0.000 2.026 233 K HA -0.128 4.388 4.320 0.326 0.000 0.208 233 K C 2.041 178.654 176.600 0.021 0.000 1.048 233 K CA 1.588 57.906 56.287 0.051 0.000 0.929 233 K CB -0.212 32.329 32.500 0.068 0.000 0.713 233 K HN 0.311 nan 8.250 nan 0.000 0.439 234 L N 0.598 121.824 121.223 0.006 0.000 2.046 234 L HA -0.208 4.328 4.340 0.326 0.000 0.208 234 L C 2.267 179.108 176.870 -0.049 0.000 1.077 234 L CA 1.204 56.069 54.840 0.041 0.000 0.747 234 L CB -0.503 41.616 42.059 0.100 0.000 0.896 234 L HN 0.233 nan 8.230 nan 0.000 0.432 235 I N -0.048 120.326 120.570 -0.327 0.000 2.142 235 I HA -0.319 4.047 4.170 0.326 0.000 0.240 235 I C 2.290 178.360 176.117 -0.079 0.000 1.078 235 I CA 1.503 62.494 61.300 -0.514 0.000 1.343 235 I CB -0.267 37.415 38.000 -0.530 0.000 1.046 235 I HN 0.216 nan 8.210 nan 0.000 0.405 236 L N 0.200 121.417 121.223 -0.010 0.000 2.465 236 L HA -0.067 4.469 4.340 0.326 0.000 0.224 236 L C 2.570 179.496 176.870 0.094 0.000 1.145 236 L CA 0.507 55.392 54.840 0.075 0.000 0.834 236 L CB -0.557 41.552 42.059 0.083 0.000 0.944 236 L HN 0.204 nan 8.230 nan 0.000 0.451 237 R N 0.538 121.087 120.500 0.082 0.000 2.152 237 R HA -0.189 4.347 4.340 0.326 0.000 0.232 237 R C 2.127 178.495 176.300 0.115 0.000 1.117 237 R CA 1.343 57.495 56.100 0.085 0.000 0.981 237 R CB 0.008 30.348 30.300 0.066 0.000 0.870 237 R HN 0.286 nan 8.270 nan 0.000 0.451 238 L N -0.192 121.142 121.223 0.184 0.000 2.221 238 L HA 0.022 4.558 4.340 0.326 0.000 0.202 238 L C 1.796 178.835 176.870 0.282 0.000 1.074 238 L CA 1.023 55.981 54.840 0.197 0.000 0.795 238 L CB 0.495 42.721 42.059 0.278 0.000 0.960 238 L HN 0.104 nan 8.230 nan 0.000 0.458 239 V N -2.581 117.517 119.914 0.307 0.000 3.660 239 V HA 0.645 4.961 4.120 0.326 0.000 0.276 239 V C 0.861 177.100 176.094 0.241 0.000 1.317 239 V CA 0.175 62.691 62.300 0.360 0.000 1.097 239 V CB -0.944 31.137 31.823 0.430 0.000 0.863 239 V HN 0.571 nan 8.190 nan 0.000 0.438 240 G N 1.107 110.016 108.800 0.182 0.000 2.690 240 G HA2 -0.030 4.126 3.960 0.326 0.000 0.686 240 G HA3 -0.030 4.126 3.960 0.326 0.000 0.686 240 G C -0.272 174.698 174.900 0.116 0.000 1.277 240 G CA -0.335 44.842 45.100 0.127 0.000 0.799 240 G HN 1.234 nan 8.290 nan 0.000 0.613 241 T N 0.411 115.013 114.554 0.081 0.000 2.899 241 T HA 0.586 5.132 4.350 0.326 0.000 0.295 241 T C -2.073 172.662 174.700 0.058 0.000 1.033 241 T CA -0.818 61.323 62.100 0.069 0.000 1.084 241 T CB 1.227 70.113 68.868 0.030 0.000 0.979 241 T HN 0.522 nan 8.240 nan 0.000 0.532 242 P HA 0.291 nan 4.420 nan 0.000 0.266 242 P C 0.531 177.822 177.300 -0.015 0.000 1.195 242 P CA -0.001 63.099 63.100 0.001 0.000 0.768 242 P CB 0.176 31.816 31.700 -0.101 0.000 0.838 243 G N 1.068 109.864 108.800 -0.007 0.000 2.557 243 G HA2 0.383 4.539 3.960 0.326 0.000 0.292 243 G HA3 0.383 4.539 3.960 0.326 0.000 0.292 243 G C 1.046 175.926 174.900 -0.033 0.000 1.237 243 G CA -0.090 45.003 45.100 -0.012 0.000 0.978 243 G HN 0.470 nan 8.290 nan 0.000 0.498 244 A N -1.072 121.731 122.820 -0.029 0.000 2.024 244 A HA -0.057 4.459 4.320 0.326 0.000 0.220 244 A C 1.996 179.557 177.584 -0.038 0.000 1.164 244 A CA 1.993 54.008 52.037 -0.037 0.000 0.643 244 A CB -0.391 18.593 19.000 -0.028 0.000 0.806 244 A HN 0.731 nan 8.150 nan 0.000 0.451 245 E N -0.678 119.506 120.200 -0.026 0.000 2.072 245 E HA -0.174 4.372 4.350 0.326 0.000 0.191 245 E C 1.851 178.432 176.600 -0.032 0.000 0.985 245 E CA 1.427 57.814 56.400 -0.021 0.000 0.801 245 E CB -0.105 29.591 29.700 -0.006 0.000 0.750 245 E HN 0.530 nan 8.360 nan 0.000 0.452 246 L N 0.596 121.795 121.223 -0.041 0.000 2.209 246 L HA 0.005 4.541 4.340 0.326 0.000 0.207 246 L C 2.065 178.854 176.870 -0.135 0.000 1.094 246 L CA 1.026 55.825 54.840 -0.068 0.000 0.790 246 L CB -0.229 41.800 42.059 -0.050 0.000 0.932 246 L HN 0.110 nan 8.230 nan 0.000 0.447 247 L N -0.453 120.691 121.223 -0.131 0.000 2.083 247 L HA -0.216 4.320 4.340 0.326 0.000 0.209 247 L C 2.499 179.288 176.870 -0.134 0.000 1.083 247 L CA 1.263 56.004 54.840 -0.164 0.000 0.752 247 L CB -0.522 41.465 42.059 -0.120 0.000 0.899 247 L HN 0.252 nan 8.230 nan 0.000 0.433 248 K N 0.185 120.531 120.400 -0.091 0.000 2.211 248 K HA -0.177 4.339 4.320 0.326 0.000 0.204 248 K C 1.614 178.171 176.600 -0.072 0.000 1.047 248 K CA 1.169 57.415 56.287 -0.068 0.000 0.935 248 K CB 0.006 32.477 32.500 -0.048 0.000 0.728 248 K HN 0.329 nan 8.250 nan 0.000 0.452 249 K N 0.360 120.709 120.400 -0.084 0.000 2.404 249 K HA 0.154 4.670 4.320 0.326 0.000 0.194 249 K C 0.121 176.666 176.600 -0.091 0.000 1.023 249 K CA 0.098 56.343 56.287 -0.070 0.000 1.094 249 K CB 0.378 32.851 32.500 -0.044 0.000 0.841 249 K HN 0.082 nan 8.250 nan 0.000 0.523 250 I N 1.140 121.623 120.570 -0.145 0.000 2.304 250 I HA 0.019 4.385 4.170 0.326 0.000 0.291 250 I C 1.101 177.162 176.117 -0.094 0.000 1.018 250 I CA -0.201 60.992 61.300 -0.178 0.000 1.260 250 I CB 1.782 39.570 38.000 -0.354 0.000 1.390 250 I HN -0.007 nan 8.210 nan 0.000 0.475 251 S N 3.075 118.752 115.700 -0.037 0.000 2.343 251 S HA -0.148 4.518 4.470 0.326 0.000 0.219 251 S C 1.130 175.728 174.600 -0.004 0.000 1.033 251 S CA 0.912 59.107 58.200 -0.007 0.000 1.014 251 S CB -0.077 63.143 63.200 0.033 0.000 0.915 251 S HN 0.738 nan 8.310 nan 0.000 0.435 252 S N 1.666 117.374 115.700 0.015 0.000 2.515 252 S HA 0.023 4.689 4.470 0.326 0.000 0.285 252 S C 1.152 175.760 174.600 0.012 0.000 1.265 252 S CA -0.403 57.815 58.200 0.030 0.000 1.079 252 S CB 0.298 63.539 63.200 0.068 0.000 0.877 252 S HN 0.210 nan 8.310 nan 0.000 0.493 253 E N 3.373 123.582 120.200 0.015 0.000 2.160 253 E HA -0.099 4.447 4.350 0.326 0.000 0.195 253 E C 1.988 178.608 176.600 0.032 0.000 0.991 253 E CA 1.000 57.408 56.400 0.014 0.000 0.810 253 E CB -0.344 29.365 29.700 0.014 0.000 0.742 253 E HN 0.664 nan 8.360 nan 0.000 0.466 254 S N -0.093 115.636 115.700 0.049 0.000 2.335 254 S HA -0.087 4.579 4.470 0.326 0.000 0.217 254 S C 1.987 176.657 174.600 0.117 0.000 1.032 254 S CA 1.136 59.381 58.200 0.076 0.000 0.985 254 S CB -0.121 63.119 63.200 0.066 0.000 0.896 254 S HN 0.365 nan 8.310 nan 0.000 0.445 255 A N 1.559 124.447 122.820 0.113 0.000 1.873 255 A HA -0.190 4.325 4.320 0.326 0.000 0.218 255 A C 2.159 179.795 177.584 0.087 0.000 1.193 255 A CA 1.976 54.106 52.037 0.154 0.000 0.629 255 A CB -0.769 18.312 19.000 0.135 0.000 0.826 255 A HN 0.528 nan 8.150 nan 0.000 0.447 256 R N -0.912 119.583 120.500 -0.009 0.000 2.083 256 R HA -0.153 4.383 4.340 0.326 0.000 0.237 256 R C 2.215 178.513 176.300 -0.003 0.000 1.137 256 R CA 1.582 57.651 56.100 -0.051 0.000 0.951 256 R CB -0.307 29.952 30.300 -0.069 0.000 0.851 256 R HN 0.568 nan 8.270 nan 0.000 0.434 257 N N -0.197 118.522 118.700 0.032 0.000 2.036 257 N HA -0.240 4.696 4.740 0.326 0.000 0.195 257 N C 1.514 177.055 175.510 0.053 0.000 1.037 257 N CA 1.489 54.562 53.050 0.039 0.000 0.855 257 N CB -0.546 37.975 38.487 0.057 0.000 1.033 257 N HN 0.238 nan 8.380 nan 0.000 0.423 258 Y N 0.928 121.241 120.300 0.021 0.000 2.128 258 Y HA -0.141 4.605 4.550 0.327 0.000 0.284 258 Y C 2.254 178.176 175.900 0.037 0.000 1.154 258 Y CA 1.486 59.609 58.100 0.038 0.000 1.149 258 Y CB -0.451 38.048 38.460 0.065 0.000 0.976 258 Y HN 0.047 nan 8.280 nan 0.000 0.505 259 I N -0.070 120.513 120.570 0.023 0.000 2.202 259 I HA -0.307 4.059 4.170 0.326 0.000 0.242 259 I C 2.341 178.389 176.117 -0.114 0.000 1.091 259 I CA 1.637 62.920 61.300 -0.029 0.000 1.368 259 I CB -0.342 37.677 38.000 0.032 0.000 1.058 259 I HN 0.264 nan 8.210 nan 0.000 0.410 260 Q N -0.377 119.367 119.800 -0.093 0.000 2.378 260 Q HA -0.084 4.452 4.340 0.326 0.000 0.205 260 Q C 2.098 178.041 176.000 -0.095 0.000 0.954 260 Q CA 1.320 57.074 55.803 -0.082 0.000 0.901 260 Q CB 0.045 28.745 28.738 -0.063 0.000 0.981 260 Q HN 0.561 nan 8.270 nan 0.000 0.483 261 S N -0.516 115.106 115.700 -0.131 0.000 2.562 261 S HA 0.084 4.750 4.470 0.326 0.000 0.221 261 S C 0.725 175.222 174.600 -0.172 0.000 0.975 261 S CA -0.188 57.933 58.200 -0.131 0.000 0.918 261 S CB -0.052 63.083 63.200 -0.107 0.000 0.772 261 S HN 0.127 nan 8.310 nan 0.000 0.531 262 L N 2.196 123.285 121.223 -0.223 0.000 2.436 262 L HA 0.260 4.796 4.340 0.326 0.000 0.265 262 L C 0.533 177.343 176.870 -0.100 0.000 1.168 262 L CA -0.432 54.292 54.840 -0.194 0.000 0.815 262 L CB 0.426 42.357 42.059 -0.214 0.000 1.109 262 L HN 0.044 nan 8.230 nan 0.000 0.462 263 T N 1.693 116.206 114.554 -0.069 0.000 2.902 263 T HA 0.075 4.621 4.350 0.326 0.000 0.301 263 T C -0.035 174.647 174.700 -0.030 0.000 1.012 263 T CA -0.283 61.794 62.100 -0.039 0.000 1.151 263 T CB 0.436 69.290 68.868 -0.024 0.000 0.946 263 T HN 0.557 nan 8.240 nan 0.000 0.542 264 Q N 3.007 122.795 119.800 -0.021 0.000 2.293 264 Q HA 0.604 5.140 4.340 0.326 0.000 0.251 264 Q C -0.691 175.312 176.000 0.005 0.000 0.930 264 Q CA -0.433 55.364 55.803 -0.010 0.000 0.893 264 Q CB 0.801 29.532 28.738 -0.011 0.000 1.215 264 Q HN 0.567 nan 8.270 nan 0.000 0.425 265 M N 3.719 123.330 119.600 0.019 0.000 2.464 265 M HA 0.542 5.218 4.480 0.326 0.000 0.308 265 M C -2.461 173.867 176.300 0.047 0.000 1.127 265 M CA -2.203 53.117 55.300 0.033 0.000 0.913 265 M CB 2.745 35.369 32.600 0.041 0.000 1.689 265 M HN 0.700 nan 8.290 nan 0.000 0.445 266 P HA 0.231 nan 4.420 nan 0.000 0.278 266 P C -1.605 175.750 177.300 0.092 0.000 1.258 266 P CA -0.625 62.511 63.100 0.061 0.000 0.811 266 P CB 0.714 32.444 31.700 0.050 0.000 1.063 267 K N 1.874 122.340 120.400 0.111 0.000 2.368 267 K HA 0.185 4.701 4.320 0.326 0.000 0.282 267 K C 0.420 177.123 176.600 0.172 0.000 1.035 267 K CA -0.168 56.220 56.287 0.169 0.000 0.973 267 K CB 0.071 32.668 32.500 0.161 0.000 0.957 267 K HN 0.420 nan 8.250 nan 0.000 0.474 268 M N 2.604 122.331 119.600 0.212 0.000 2.232 268 M HA -0.003 4.673 4.480 0.326 0.000 0.321 268 M C 0.687 177.159 176.300 0.287 0.000 1.101 268 M CA -0.159 55.250 55.300 0.181 0.000 1.181 268 M CB 0.121 32.773 32.600 0.085 0.000 1.432 268 M HN 0.522 nan 8.290 nan 0.000 0.457 269 N N 1.187 120.001 118.700 0.190 0.000 2.406 269 N HA 0.029 4.965 4.740 0.326 0.000 0.265 269 N C -0.042 175.643 175.510 0.291 0.000 1.203 269 N CA 0.203 53.380 53.050 0.212 0.000 0.945 269 N CB 0.300 38.854 38.487 0.112 0.000 1.165 269 N HN 0.455 nan 8.380 nan 0.000 0.485 270 F N 2.389 122.389 119.950 0.084 0.000 2.293 270 F HA 0.004 4.726 4.527 0.326 0.000 0.300 270 F C 2.259 178.152 175.800 0.155 0.000 1.086 270 F CA 0.658 58.759 58.000 0.167 0.000 1.375 270 F CB -0.774 38.354 39.000 0.214 0.000 1.045 270 F HN 0.645 nan 8.300 nan 0.000 0.516 271 A N 0.260 123.249 122.820 0.282 0.000 1.940 271 A HA -0.216 4.300 4.320 0.326 0.000 0.219 271 A C 2.104 179.754 177.584 0.110 0.000 1.176 271 A CA 2.027 54.167 52.037 0.171 0.000 0.631 271 A CB -0.664 18.403 19.000 0.111 0.000 0.814 271 A HN 0.336 nan 8.150 nan 0.000 0.446 272 N N -0.131 118.615 118.700 0.076 0.000 2.207 272 N HA -0.060 4.875 4.740 0.326 0.000 0.182 272 N C 1.567 177.034 175.510 -0.072 0.000 1.020 272 N CA 1.468 54.523 53.050 0.008 0.000 0.858 272 N CB -0.538 37.951 38.487 0.003 0.000 0.991 272 N HN 0.255 nan 8.380 nan 0.000 0.427 273 V N -0.035 119.788 119.914 -0.153 0.000 2.515 273 V HA -0.089 4.227 4.120 0.326 0.000 0.250 273 V C 0.687 176.407 176.094 -0.624 0.000 1.058 273 V CA 1.189 63.216 62.300 -0.455 0.000 1.064 273 V CB -0.495 30.866 31.823 -0.769 0.000 0.675 273 V HN 0.133 nan 8.190 nan 0.000 0.461 274 F N 0.321 120.220 119.950 -0.084 0.000 2.750 274 F HA 0.424 5.148 4.527 0.327 0.000 0.297 274 F C 0.571 176.347 175.800 -0.040 0.000 1.138 274 F CA -1.674 56.279 58.000 -0.078 0.000 1.346 274 F CB -0.527 38.425 39.000 -0.080 0.000 0.965 274 F HN 0.027 nan 8.300 nan 0.000 0.514 275 I N -0.621 119.976 120.570 0.046 0.000 2.775 275 I HA 0.405 4.771 4.170 0.326 0.000 0.290 275 I C 1.271 177.414 176.117 0.043 0.000 1.203 275 I CA -0.201 61.123 61.300 0.040 0.000 1.433 275 I CB -0.563 37.440 38.000 0.004 0.000 1.354 275 I HN 0.375 nan 8.210 nan 0.000 0.579 276 G N 2.729 111.557 108.800 0.046 0.000 2.284 276 G HA2 -0.059 4.097 3.960 0.326 0.000 0.230 276 G HA3 -0.059 4.097 3.960 0.326 0.000 0.230 276 G C 0.421 175.354 174.900 0.055 0.000 1.021 276 G CA 0.160 45.286 45.100 0.043 0.000 0.619 276 G HN 1.344 nan 8.290 nan 0.000 0.510 277 A N 0.169 123.032 122.820 0.072 0.000 2.304 277 A HA 0.612 5.128 4.320 0.326 0.000 0.271 277 A C 0.635 178.248 177.584 0.049 0.000 1.091 277 A CA 0.422 52.495 52.037 0.060 0.000 0.812 277 A CB 0.261 19.292 19.000 0.052 0.000 1.056 277 A HN 0.857 nan 8.150 nan 0.000 0.489 278 N N 0.934 119.666 118.700 0.054 0.000 2.365 278 N HA 0.024 4.960 4.740 0.326 0.000 0.265 278 N C -1.851 173.677 175.510 0.030 0.000 1.288 278 N CA -1.270 51.822 53.050 0.070 0.000 0.869 278 N CB 0.702 39.287 38.487 0.163 0.000 1.071 278 N HN 0.171 nan 8.380 nan 0.000 0.480 279 P HA -0.110 nan 4.420 nan 0.000 0.218 279 P C 1.437 178.748 177.300 0.018 0.000 1.146 279 P CA 0.946 64.065 63.100 0.031 0.000 0.813 279 P CB 0.296 32.018 31.700 0.037 0.000 0.778 280 L N -1.420 119.829 121.223 0.044 0.000 2.109 280 L HA -0.089 4.447 4.340 0.326 0.000 0.207 280 L C 2.351 179.168 176.870 -0.089 0.000 1.086 280 L CA 1.295 56.189 54.840 0.090 0.000 0.760 280 L CB -0.852 41.333 42.059 0.210 0.000 0.910 280 L HN -0.027 nan 8.230 nan 0.000 0.437 281 A N -0.647 121.962 122.820 -0.351 0.000 1.968 281 A HA -0.092 4.424 4.320 0.326 0.000 0.217 281 A C 2.231 179.536 177.584 -0.465 0.000 1.169 281 A CA 1.157 52.682 52.037 -0.853 0.000 0.638 281 A CB -0.480 18.001 19.000 -0.865 0.000 0.812 281 A HN 0.203 nan 8.150 nan 0.000 0.446 282 V N 0.292 120.069 119.914 -0.228 0.000 2.379 282 V HA -0.221 4.094 4.120 0.326 0.000 0.245 282 V C 2.256 178.304 176.094 -0.077 0.000 1.044 282 V CA 2.254 64.482 62.300 -0.120 0.000 1.036 282 V CB -0.765 31.088 31.823 0.050 0.000 0.664 282 V HN 0.692 nan 8.190 nan 0.000 0.453 283 D N 0.119 120.487 120.400 -0.053 0.000 2.116 283 D HA -0.232 4.604 4.640 0.326 0.000 0.193 283 D C 1.993 178.240 176.300 -0.087 0.000 0.998 283 D CA 1.597 55.593 54.000 -0.006 0.000 0.836 283 D CB -0.135 40.741 40.800 0.127 0.000 0.951 283 D HN 0.291 nan 8.370 nan 0.000 0.449 284 L N 0.089 121.144 121.223 -0.281 0.000 2.046 284 L HA -0.075 4.461 4.340 0.326 0.000 0.208 284 L C 2.143 178.833 176.870 -0.301 0.000 1.077 284 L CA 1.494 56.018 54.840 -0.526 0.000 0.747 284 L CB -0.509 41.048 42.059 -0.836 0.000 0.896 284 L HN 0.207 nan 8.230 nan 0.000 0.432 285 L N -0.661 120.396 121.223 -0.276 0.000 2.083 285 L HA -0.214 4.322 4.340 0.326 0.000 0.209 285 L C 2.558 179.418 176.870 -0.016 0.000 1.083 285 L CA 1.452 56.185 54.840 -0.178 0.000 0.752 285 L CB -0.662 41.209 42.059 -0.314 0.000 0.899 285 L HN 0.372 nan 8.230 nan 0.000 0.433 286 E N 0.216 120.352 120.200 -0.107 0.000 2.160 286 E HA -0.241 4.305 4.350 0.326 0.000 0.195 286 E C 2.005 178.472 176.600 -0.221 0.000 0.991 286 E CA 1.137 57.275 56.400 -0.437 0.000 0.810 286 E CB -0.018 29.369 29.700 -0.523 0.000 0.742 286 E HN 0.498 nan 8.360 nan 0.000 0.466 287 K N -0.241 120.085 120.400 -0.125 0.000 2.365 287 K HA 0.095 4.611 4.320 0.326 0.000 0.197 287 K C 1.973 178.568 176.600 -0.008 0.000 1.042 287 K CA 0.459 56.714 56.287 -0.052 0.000 0.987 287 K CB 0.195 32.680 32.500 -0.025 0.000 0.779 287 K HN 0.100 nan 8.250 nan 0.000 0.484 288 M N 0.140 119.721 119.600 -0.031 0.000 2.394 288 M HA 0.026 4.702 4.480 0.326 0.000 0.266 288 M C 0.913 177.233 176.300 0.034 0.000 1.098 288 M CA 1.041 56.342 55.300 0.002 0.000 1.149 288 M CB 0.245 32.810 32.600 -0.058 0.000 1.369 288 M HN 0.011 nan 8.290 nan 0.000 0.450 289 L N 1.193 122.421 121.223 0.010 0.000 3.001 289 L HA 0.226 4.762 4.340 0.326 0.000 0.234 289 L C -0.346 176.728 176.870 0.340 0.000 1.321 289 L CA -0.658 54.185 54.840 0.005 0.000 1.138 289 L CB -0.180 41.834 42.059 -0.074 0.000 1.503 289 L HN -0.075 nan 8.230 nan 0.000 0.487 290 V N 0.637 120.739 119.914 0.313 0.000 2.614 290 V HA -0.042 4.274 4.120 0.326 0.000 0.291 290 V C 1.220 177.556 176.094 0.403 0.000 1.049 290 V CA -0.207 62.267 62.300 0.292 0.000 1.038 290 V CB 2.066 33.993 31.823 0.174 0.000 0.980 290 V HN 0.331 nan 8.190 nan 0.000 0.481 291 L N 2.651 124.066 121.223 0.320 0.000 2.044 291 L HA 0.067 4.602 4.340 0.326 0.000 0.205 291 L C 1.337 178.344 176.870 0.228 0.000 1.075 291 L CA 1.532 56.531 54.840 0.266 0.000 0.747 291 L CB -0.375 41.833 42.059 0.250 0.000 0.903 291 L HN 0.794 nan 8.230 nan 0.000 0.435 292 D N -0.892 119.626 120.400 0.197 0.000 2.348 292 D HA -0.025 4.811 4.640 0.326 0.000 0.259 292 D C 1.511 177.907 176.300 0.159 0.000 1.296 292 D CA 0.742 54.841 54.000 0.164 0.000 0.931 292 D CB 1.083 41.950 40.800 0.112 0.000 1.067 292 D HN 0.383 nan 8.370 nan 0.000 0.503 293 S N 2.917 118.717 115.700 0.166 0.000 2.407 293 S HA -0.234 4.432 4.470 0.326 0.000 0.235 293 S C 1.210 175.883 174.600 0.122 0.000 1.036 293 S CA 1.054 59.344 58.200 0.151 0.000 1.013 293 S CB 0.009 63.300 63.200 0.152 0.000 0.820 293 S HN 0.488 nan 8.310 nan 0.000 0.476 294 D N 1.335 121.797 120.400 0.103 0.000 2.310 294 D HA 0.014 4.850 4.640 0.326 0.000 0.212 294 D C 1.445 177.789 176.300 0.073 0.000 0.965 294 D CA 0.837 54.883 54.000 0.076 0.000 0.879 294 D CB -0.009 40.826 40.800 0.058 0.000 0.921 294 D HN 0.546 nan 8.370 nan 0.000 0.510 295 K N 0.372 120.823 120.400 0.085 0.000 2.374 295 K HA 0.126 4.642 4.320 0.326 0.000 0.202 295 K C 0.777 177.429 176.600 0.088 0.000 1.040 295 K CA -0.324 56.009 56.287 0.076 0.000 1.085 295 K CB 1.437 33.978 32.500 0.069 0.000 0.873 295 K HN -0.011 nan 8.250 nan 0.000 0.539 296 R N 1.612 122.178 120.500 0.111 0.000 2.539 296 R HA 0.234 4.770 4.340 0.326 0.000 0.275 296 R C 0.021 176.381 176.300 0.101 0.000 1.077 296 R CA -0.224 55.951 56.100 0.125 0.000 1.097 296 R CB 0.527 30.930 30.300 0.172 0.000 1.018 296 R HN 0.051 nan 8.270 nan 0.000 0.483 297 I N 2.818 123.442 120.570 0.090 0.000 2.754 297 I HA 0.006 4.372 4.170 0.326 0.000 0.285 297 I C 0.502 176.676 176.117 0.095 0.000 1.166 297 I CA 0.176 61.525 61.300 0.083 0.000 1.417 297 I CB 1.018 39.059 38.000 0.069 0.000 1.382 297 I HN 0.807 nan 8.210 nan 0.000 0.588 298 T N 3.638 118.247 114.554 0.092 0.000 2.810 298 T HA 0.450 4.995 4.350 0.326 0.000 0.277 298 T C 1.014 175.778 174.700 0.107 0.000 0.973 298 T CA -0.137 62.026 62.100 0.106 0.000 0.949 298 T CB 1.311 70.236 68.868 0.094 0.000 1.075 298 T HN 0.691 nan 8.240 nan 0.000 0.537 299 A N 0.358 123.257 122.820 0.131 0.000 1.872 299 A HA 0.284 4.800 4.320 0.326 0.000 0.214 299 A C 2.639 180.245 177.584 0.037 0.000 1.187 299 A CA 1.543 53.617 52.037 0.063 0.000 0.614 299 A CB -1.576 17.438 19.000 0.023 0.000 0.826 299 A HN 1.175 nan 8.150 nan 0.000 0.442 300 A N -0.630 122.226 122.820 0.061 0.000 1.933 300 A HA -0.220 4.296 4.320 0.326 0.000 0.218 300 A C 2.104 179.728 177.584 0.068 0.000 1.175 300 A CA 1.750 53.823 52.037 0.060 0.000 0.628 300 A CB -0.560 18.483 19.000 0.073 0.000 0.814 300 A HN 0.657 nan 8.150 nan 0.000 0.444 301 Q N -0.719 119.127 119.800 0.077 0.000 2.119 301 Q HA -0.055 4.481 4.340 0.326 0.000 0.201 301 Q C 2.388 178.455 176.000 0.113 0.000 0.972 301 Q CA 1.357 57.213 55.803 0.087 0.000 0.847 301 Q CB -0.373 28.419 28.738 0.089 0.000 0.903 301 Q HN 0.689 nan 8.270 nan 0.000 0.433 302 A N 0.637 123.525 122.820 0.113 0.000 1.930 302 A HA -0.131 4.385 4.320 0.326 0.000 0.217 302 A C 2.006 179.751 177.584 0.269 0.000 1.175 302 A CA 0.965 53.112 52.037 0.182 0.000 0.627 302 A CB -0.543 18.536 19.000 0.131 0.000 0.815 302 A HN 0.292 nan 8.150 nan 0.000 0.443 303 L N -0.930 120.342 121.223 0.082 0.000 2.141 303 L HA -0.133 4.403 4.340 0.326 0.000 0.209 303 L C 2.740 179.502 176.870 -0.181 0.000 1.094 303 L CA 0.904 55.748 54.840 0.006 0.000 0.763 303 L CB -0.311 41.749 42.059 0.002 0.000 0.908 303 L HN 0.414 nan 8.230 nan 0.000 0.437 304 A N -2.066 120.635 122.820 -0.199 0.000 2.238 304 A HA -0.081 4.435 4.320 0.326 0.000 0.208 304 A C 0.949 178.521 177.584 -0.020 0.000 1.177 304 A CA 0.046 51.881 52.037 -0.338 0.000 0.804 304 A CB -0.710 18.248 19.000 -0.070 0.000 0.823 304 A HN 0.339 nan 8.150 nan 0.000 0.482 305 H N -0.252 118.864 119.070 0.077 0.000 2.582 305 H HA 0.410 5.162 4.556 0.326 0.000 0.345 305 H C 1.388 176.773 175.328 0.095 0.000 1.104 305 H CA 0.294 56.402 56.048 0.101 0.000 1.390 305 H CB 1.383 31.229 29.762 0.140 0.000 1.461 305 H HN 0.119 nan 8.280 nan 0.000 0.551 306 A N 4.970 127.646 122.820 -0.241 0.000 1.997 306 A HA -0.292 4.224 4.320 0.326 0.000 0.221 306 A C 1.958 179.571 177.584 0.049 0.000 1.172 306 A CA 1.635 53.612 52.037 -0.099 0.000 0.645 306 A CB -1.078 17.804 19.000 -0.196 0.000 0.813 306 A HN 0.862 nan 8.150 nan 0.000 0.454 307 Y N -0.481 119.837 120.300 0.030 0.000 2.241 307 Y HA -0.204 4.542 4.550 0.326 0.000 0.286 307 Y C 1.068 176.805 175.900 -0.272 0.000 1.166 307 Y CA 1.535 59.529 58.100 -0.177 0.000 1.203 307 Y CB -0.365 37.848 38.460 -0.413 0.000 0.977 307 Y HN 0.317 nan 8.280 nan 0.000 0.529 308 F N -0.967 119.114 119.950 0.217 0.000 2.645 308 F HA 0.367 5.092 4.527 0.330 0.000 0.300 308 F C 1.996 177.867 175.800 0.117 0.000 1.115 308 F CA 0.176 58.273 58.000 0.161 0.000 1.355 308 F CB -0.901 38.292 39.000 0.323 0.000 1.026 308 F HN 0.059 nan 8.300 nan 0.000 0.536 309 A N 0.052 122.962 122.820 0.150 0.000 1.958 309 A HA -0.242 4.274 4.320 0.326 0.000 0.221 309 A C 2.285 179.870 177.584 0.001 0.000 1.178 309 A CA 1.611 53.707 52.037 0.099 0.000 0.642 309 A CB -0.407 18.610 19.000 0.029 0.000 0.816 309 A HN 0.316 nan 8.150 nan 0.000 0.453 310 Q N -2.161 117.564 119.800 -0.124 0.000 2.291 310 Q HA -0.146 4.390 4.340 0.326 0.000 0.206 310 Q C 0.982 176.646 176.000 -0.560 0.000 0.976 310 Q CA 1.411 56.989 55.803 -0.375 0.000 0.875 310 Q CB -0.167 28.228 28.738 -0.572 0.000 0.927 310 Q HN 0.927 nan 8.270 nan 0.000 0.450 311 Y N -2.280 117.928 120.300 -0.152 0.000 2.452 311 Y HA 0.099 4.846 4.550 0.327 0.000 0.262 311 Y C 0.665 176.321 175.900 -0.406 0.000 1.089 311 Y CA -0.629 57.231 58.100 -0.400 0.000 1.262 311 Y CB 0.158 38.133 38.460 -0.808 0.000 1.236 311 Y HN 0.102 nan 8.280 nan 0.000 0.512 312 H N 1.499 120.535 119.070 -0.056 0.000 2.803 312 H HA 0.317 5.068 4.556 0.325 0.000 0.330 312 H C -1.024 174.368 175.328 0.108 0.000 1.057 312 H CA 0.172 56.300 56.048 0.132 0.000 1.458 312 H CB 0.529 30.442 29.762 0.250 0.000 1.470 312 H HN 0.033 nan 8.280 nan 0.000 0.560 313 D N 5.640 125.872 120.400 -0.281 0.000 2.365 313 D HA 0.187 5.023 4.640 0.326 0.000 0.235 313 D C -2.280 173.881 176.300 -0.232 0.000 1.368 313 D CA -1.986 51.837 54.000 -0.295 0.000 1.001 313 D CB 1.577 42.334 40.800 -0.071 0.000 1.364 313 D HN 0.327 nan 8.370 nan 0.000 0.577 314 P HA -0.025 nan 4.420 nan 0.000 0.222 314 P C 0.563 177.869 177.300 0.010 0.000 1.147 314 P CA 0.713 63.784 63.100 -0.048 0.000 0.790 314 P CB 0.409 32.108 31.700 -0.002 0.000 0.780 315 D N -1.243 119.148 120.400 -0.016 0.000 2.355 315 D HA -0.054 4.782 4.640 0.326 0.000 0.218 315 D C 0.328 176.641 176.300 0.022 0.000 1.004 315 D CA 0.938 54.942 54.000 0.008 0.000 0.880 315 D CB 0.005 40.803 40.800 -0.004 0.000 0.911 315 D HN 0.190 nan 8.370 nan 0.000 0.528 316 D N 0.405 120.825 120.400 0.034 0.000 2.908 316 D HA 0.071 4.907 4.640 0.326 0.000 0.361 316 D C -0.836 175.517 176.300 0.089 0.000 1.416 316 D CA -0.154 53.875 54.000 0.048 0.000 0.796 316 D CB 0.078 40.901 40.800 0.038 0.000 1.185 316 D HN -0.139 nan 8.370 nan 0.000 0.451 317 E N 1.439 121.703 120.200 0.108 0.000 3.108 317 E HA 0.267 4.812 4.350 0.326 0.000 0.228 317 E C -2.369 174.325 176.600 0.157 0.000 1.176 317 E CA -1.659 54.827 56.400 0.144 0.000 0.881 317 E CB 1.438 31.231 29.700 0.154 0.000 1.354 317 E HN 0.212 nan 8.360 nan 0.000 0.400 318 P HA 0.039 nan 4.420 nan 0.000 0.274 318 P C -0.118 177.354 177.300 0.287 0.000 1.237 318 P CA -0.437 62.791 63.100 0.214 0.000 0.793 318 P CB 0.808 32.633 31.700 0.209 0.000 0.977 319 V N -2.008 118.025 119.914 0.198 0.000 2.966 319 V HA 0.858 5.174 4.120 0.326 0.000 0.317 319 V C 0.001 176.115 176.094 0.033 0.000 1.070 319 V CA -1.269 61.089 62.300 0.097 0.000 1.008 319 V CB 0.868 32.709 31.823 0.030 0.000 1.070 319 V HN 0.699 nan 8.190 nan 0.000 0.457 320 A N 1.162 123.787 122.820 -0.325 0.000 2.293 320 A HA 0.593 5.109 4.320 0.326 0.000 0.302 320 A C -0.108 177.419 177.584 -0.096 0.000 1.119 320 A CA -0.486 51.260 52.037 -0.485 0.000 0.823 320 A CB 0.085 18.501 19.000 -0.973 0.000 1.097 320 A HN 0.970 nan 8.150 nan 0.000 0.491 321 D N 1.322 121.719 120.400 -0.005 0.000 2.400 321 D HA 0.312 5.148 4.640 0.326 0.000 0.238 321 D C -2.272 174.190 176.300 0.270 0.000 1.157 321 D CA -0.387 53.685 54.000 0.120 0.000 0.889 321 D CB -0.004 40.863 40.800 0.112 0.000 1.199 321 D HN 0.214 nan 8.370 nan 0.000 0.436 322 P HA -0.029 nan 4.420 nan 0.000 0.264 322 P C -1.003 176.397 177.300 0.168 0.000 1.183 322 P CA 0.376 63.572 63.100 0.161 0.000 0.763 322 P CB 0.140 31.902 31.700 0.103 0.000 0.807 323 Y N 2.775 122.992 120.300 -0.139 0.000 2.331 323 Y HA 0.336 4.852 4.550 -0.057 0.000 0.334 323 Y C -0.495 175.318 175.900 -0.145 0.000 0.960 323 Y CA -1.559 56.304 58.100 -0.394 0.000 1.130 323 Y CB 1.050 39.200 38.460 -0.515 0.000 1.164 323 Y HN 0.239 nan 8.280 nan 0.000 0.458 324 D N 4.825 124.837 120.400 -0.646 0.000 2.393 324 D HA 0.158 4.994 4.640 0.326 0.000 0.232 324 D C -0.331 175.682 176.300 -0.479 0.000 1.192 324 D CA 0.113 53.876 54.000 -0.394 0.000 0.882 324 D CB 0.797 41.501 40.800 -0.160 0.000 1.038 324 D HN 0.760 nan 8.370 nan 0.000 0.499 325 Q N 1.808 121.397 119.800 -0.352 0.000 2.198 325 Q HA 0.046 4.582 4.340 0.326 0.000 0.209 325 Q C 1.667 177.504 176.000 -0.270 0.000 0.848 325 Q CA -0.111 55.507 55.803 -0.309 0.000 0.974 325 Q CB 0.453 29.039 28.738 -0.254 0.000 1.115 325 Q HN 0.551 nan 8.270 nan 0.000 0.494 326 S N 1.078 116.721 115.700 -0.094 0.000 2.407 326 S HA -0.263 4.403 4.470 0.326 0.000 0.235 326 S C 1.810 176.428 174.600 0.030 0.000 1.036 326 S CA 1.383 59.565 58.200 -0.030 0.000 1.013 326 S CB -0.824 62.387 63.200 0.018 0.000 0.820 326 S HN 0.627 nan 8.310 nan 0.000 0.476 327 F N 2.347 122.375 119.950 0.130 0.000 2.192 327 F HA 0.011 4.715 4.527 0.296 0.000 0.301 327 F C 2.063 178.050 175.800 0.312 0.000 1.079 327 F CA 1.321 59.495 58.000 0.290 0.000 1.303 327 F CB -0.827 38.494 39.000 0.536 0.000 1.024 327 F HN 0.094 nan 8.300 nan 0.000 0.494 328 E N 0.872 120.660 120.200 -0.687 0.000 2.265 328 E HA -0.151 4.395 4.350 0.326 0.000 0.196 328 E C 1.984 178.529 176.600 -0.093 0.000 0.996 328 E CA 1.376 57.490 56.400 -0.478 0.000 0.832 328 E CB -0.436 28.946 29.700 -0.530 0.000 0.756 328 E HN 0.640 nan 8.360 nan 0.000 0.491 329 S N -0.028 115.650 115.700 -0.037 0.000 2.583 329 S HA 0.234 4.900 4.470 0.326 0.000 0.239 329 S C 0.542 175.188 174.600 0.076 0.000 0.966 329 S CA -0.496 57.713 58.200 0.015 0.000 0.973 329 S CB 0.277 63.470 63.200 -0.012 0.000 0.794 329 S HN -0.021 nan 8.310 nan 0.000 0.463 330 R N 1.053 121.653 120.500 0.166 0.000 2.664 330 R HA 0.508 5.044 4.340 0.326 0.000 0.286 330 R C -1.459 174.984 176.300 0.238 0.000 0.967 330 R CA -0.691 55.507 56.100 0.162 0.000 0.933 330 R CB 0.870 31.251 30.300 0.135 0.000 1.146 330 R HN 0.238 nan 8.270 nan 0.000 0.468 331 D N 3.658 124.132 120.400 0.123 0.000 2.441 331 D HA 0.305 5.141 4.640 0.326 0.000 0.231 331 D C -0.304 176.003 176.300 0.011 0.000 1.073 331 D CA -0.167 53.917 54.000 0.141 0.000 0.850 331 D CB 1.345 42.200 40.800 0.092 0.000 1.062 331 D HN 0.201 nan 8.370 nan 0.000 0.524 332 L N 0.892 122.093 121.223 -0.037 0.000 2.303 332 L HA 0.523 5.059 4.340 0.326 0.000 0.266 332 L C 0.386 177.152 176.870 -0.173 0.000 1.011 332 L CA -1.180 53.441 54.840 -0.366 0.000 0.818 332 L CB 1.545 42.931 42.059 -1.122 0.000 1.326 332 L HN 0.037 nan 8.230 nan 0.000 0.435 333 L N 1.136 122.240 121.223 -0.199 0.000 2.436 333 L HA 0.172 4.708 4.340 0.326 0.000 0.265 333 L C 1.422 178.283 176.870 -0.016 0.000 1.168 333 L CA -0.088 54.709 54.840 -0.072 0.000 0.815 333 L CB 0.857 42.865 42.059 -0.085 0.000 1.109 333 L HN 0.583 nan 8.230 nan 0.000 0.462 334 I N 0.889 121.513 120.570 0.089 0.000 2.185 334 I HA -0.353 4.013 4.170 0.326 0.000 0.246 334 I C 1.521 177.658 176.117 0.033 0.000 1.088 334 I CA 1.863 63.250 61.300 0.144 0.000 1.347 334 I CB -0.150 37.906 38.000 0.093 0.000 1.041 334 I HN 0.791 nan 8.210 nan 0.000 0.415 335 D N -0.031 120.336 120.400 -0.055 0.000 2.224 335 D HA -0.138 4.698 4.640 0.326 0.000 0.205 335 D C 2.005 178.226 176.300 -0.131 0.000 0.965 335 D CA 0.747 54.679 54.000 -0.112 0.000 0.852 335 D CB -0.087 40.650 40.800 -0.105 0.000 0.947 335 D HN 0.404 nan 8.370 nan 0.000 0.494 336 E N -0.169 119.929 120.200 -0.170 0.000 2.046 336 E HA -0.120 4.426 4.350 0.326 0.000 0.190 336 E C 1.691 178.133 176.600 -0.263 0.000 0.982 336 E CA 0.685 56.929 56.400 -0.260 0.000 0.800 336 E CB -0.162 29.299 29.700 -0.398 0.000 0.756 336 E HN 0.447 nan 8.360 nan 0.000 0.449 337 W N 1.645 122.871 121.300 -0.122 0.000 2.363 337 W HA -0.157 4.692 4.660 0.315 0.000 0.296 337 W C 2.505 178.980 176.519 -0.075 0.000 1.212 337 W CA 0.783 58.044 57.345 -0.140 0.000 1.260 337 W CB 0.061 29.515 29.460 -0.010 0.000 1.131 337 W HN 0.024 nan 8.180 nan 0.000 0.530 338 K N 0.283 120.716 120.400 0.054 0.000 2.025 338 K HA -0.206 4.310 4.320 0.326 0.000 0.207 338 K C 2.334 178.958 176.600 0.039 0.000 1.049 338 K CA 1.823 57.956 56.287 -0.257 0.000 0.933 338 K CB -0.581 31.462 32.500 -0.763 0.000 0.714 338 K HN -0.034 nan 8.250 nan 0.000 0.438 339 S N 0.495 116.187 115.700 -0.014 0.000 2.368 339 S HA -0.094 4.572 4.470 0.326 0.000 0.225 339 S C 1.947 176.613 174.600 0.110 0.000 1.030 339 S CA 1.106 59.331 58.200 0.041 0.000 0.999 339 S CB -0.279 62.901 63.200 -0.032 0.000 0.844 339 S HN 0.386 nan 8.310 nan 0.000 0.459 340 L N 0.675 121.921 121.223 0.039 0.000 2.093 340 L HA -0.065 4.471 4.340 0.326 0.000 0.208 340 L C 2.804 179.837 176.870 0.271 0.000 1.085 340 L CA 1.525 56.384 54.840 0.033 0.000 0.755 340 L CB -0.924 40.947 42.059 -0.314 0.000 0.904 340 L HN 0.331 nan 8.230 nan 0.000 0.435 341 T N -1.462 113.322 114.554 0.383 0.000 2.777 341 T HA -0.240 4.306 4.350 0.326 0.000 0.266 341 T C 1.697 176.621 174.700 0.373 0.000 1.040 341 T CA 1.288 63.711 62.100 0.538 0.000 1.141 341 T CB -0.334 68.964 68.868 0.716 0.000 0.868 341 T HN 0.277 nan 8.240 nan 0.000 0.444 342 Y N 2.312 122.695 120.300 0.137 0.000 2.181 342 Y HA -0.171 4.576 4.550 0.329 0.000 0.288 342 Y C 2.043 177.876 175.900 -0.113 0.000 1.146 342 Y CA 1.310 59.240 58.100 -0.284 0.000 1.164 342 Y CB -0.434 37.789 38.460 -0.395 0.000 0.982 342 Y HN 0.136 nan 8.280 nan 0.000 0.515 343 D N 0.165 120.604 120.400 0.066 0.000 2.106 343 D HA -0.201 4.635 4.640 0.326 0.000 0.191 343 D C 2.015 178.317 176.300 0.003 0.000 0.997 343 D CA 1.790 55.801 54.000 0.019 0.000 0.834 343 D CB -0.294 40.562 40.800 0.094 0.000 0.956 343 D HN 0.452 nan 8.370 nan 0.000 0.448 344 E N 0.391 120.650 120.200 0.098 0.000 2.160 344 E HA -0.104 4.442 4.350 0.326 0.000 0.195 344 E C 2.422 179.064 176.600 0.069 0.000 0.991 344 E CA 0.309 56.776 56.400 0.112 0.000 0.810 344 E CB -0.170 29.623 29.700 0.156 0.000 0.742 344 E HN 0.202 nan 8.360 nan 0.000 0.466 345 V N 2.590 122.491 119.914 -0.022 0.000 2.343 345 V HA -0.242 4.074 4.120 0.326 0.000 0.247 345 V C 2.557 178.607 176.094 -0.073 0.000 1.051 345 V CA 1.820 64.078 62.300 -0.072 0.000 1.036 345 V CB -0.757 30.948 31.823 -0.196 0.000 0.654 345 V HN 0.333 nan 8.190 nan 0.000 0.451 346 I N 0.401 120.844 120.570 -0.212 0.000 2.252 346 I HA -0.122 4.244 4.170 0.326 0.000 0.245 346 I C 2.356 178.463 176.117 -0.017 0.000 1.102 346 I CA 2.095 63.291 61.300 -0.173 0.000 1.385 346 I CB -0.785 37.046 38.000 -0.281 0.000 1.064 346 I HN 0.410 nan 8.210 nan 0.000 0.414 347 S N 0.395 116.107 115.700 0.020 0.000 2.603 347 S HA 0.035 4.701 4.470 0.326 0.000 0.220 347 S C 0.695 175.353 174.600 0.097 0.000 0.967 347 S CA -0.583 57.648 58.200 0.051 0.000 0.920 347 S CB -1.025 62.206 63.200 0.052 0.000 0.773 347 S HN 0.419 nan 8.310 nan 0.000 0.529 348 F N 3.088 123.041 119.950 0.005 0.000 2.602 348 F HA 0.324 5.038 4.527 0.311 0.000 0.385 348 F C -0.277 175.541 175.800 0.030 0.000 1.063 348 F CA -0.350 57.665 58.000 0.026 0.000 1.233 348 F CB 0.500 39.522 39.000 0.036 0.000 1.067 348 F HN -0.053 nan 8.300 nan 0.000 0.564 349 V N 8.814 128.253 119.914 -0.791 0.000 2.370 349 V HA 0.298 4.614 4.120 0.326 0.000 0.283 349 V C -1.870 173.583 176.094 -1.067 0.000 1.023 349 V CA -1.848 60.046 62.300 -0.677 0.000 0.857 349 V CB 1.079 32.710 31.823 -0.321 0.000 0.985 349 V HN 0.679 nan 8.190 nan 0.000 0.443 350 P HA 0.112 nan 4.420 nan 0.000 0.269 350 P C -2.436 174.745 177.300 -0.197 0.000 1.205 350 P CA -0.557 62.360 63.100 -0.305 0.000 0.780 350 P CB -0.272 31.398 31.700 -0.050 0.000 0.858 351 P HA 0.214 nan 4.420 nan 0.000 0.274 351 P C -2.306 174.985 177.300 -0.015 0.000 1.231 351 P CA -1.360 61.727 63.100 -0.021 0.000 0.790 351 P CB -0.707 31.016 31.700 0.037 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.008 0.000 0.726