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 2o3o_1_L DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYEX XXXXXXXTVQ EYFTVNALES TILDTDQ 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.341 176.600 -0.432 0.000 0.988 34 K CA 0.000 56.025 56.287 -0.437 0.000 0.838 34 K CB 0.000 31.985 32.500 -0.858 0.000 1.064 35 E N -1.023 118.885 120.200 -0.487 0.000 2.467 35 E HA 0.116 4.466 4.350 -0.000 0.000 0.213 35 E C 1.520 177.986 176.600 -0.223 0.000 0.823 35 E CA 1.362 57.602 56.400 -0.266 0.000 1.233 35 E CB -0.045 29.582 29.700 -0.122 0.000 1.233 35 E HN 0.805 nan 8.360 nan 0.000 0.585 36 Y N 0.601 120.879 120.300 -0.037 0.000 2.139 36 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 36 Y C 1.996 177.871 175.900 -0.042 0.000 1.179 36 Y CA 1.601 59.674 58.100 -0.046 0.000 1.161 36 Y CB -1.067 37.367 38.460 -0.044 0.000 0.970 36 Y HN 0.079 nan 8.280 nan 0.000 0.511 37 E N 1.196 121.234 120.200 -0.270 0.000 2.047 37 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 37 E C 2.125 178.678 176.600 -0.078 0.000 0.987 37 E CA 1.600 57.941 56.400 -0.098 0.000 0.799 37 E CB -0.494 29.092 29.700 -0.189 0.000 0.752 37 E HN 0.338 nan 8.360 nan 0.000 0.449 38 V N 1.001 120.841 119.914 -0.124 0.000 2.332 38 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 38 V C 2.260 178.326 176.094 -0.046 0.000 1.055 38 V CA 1.543 63.794 62.300 -0.082 0.000 1.038 38 V CB -0.506 31.262 31.823 -0.092 0.000 0.651 38 V HN 0.306 nan 8.190 nan 0.000 0.450 39 I N -0.375 120.173 120.570 -0.036 0.000 2.193 39 I HA -0.122 4.048 4.170 -0.000 0.000 0.240 39 I C 2.440 178.556 176.117 -0.000 0.000 1.084 39 I CA 1.324 62.615 61.300 -0.016 0.000 1.365 39 I CB -1.325 36.658 38.000 -0.028 0.000 1.064 39 I HN 0.309 nan 8.210 nan 0.000 0.410 40 K N 1.305 121.710 120.400 0.008 0.000 2.077 40 K HA -0.252 4.068 4.320 -0.000 0.000 0.213 40 K C 1.445 178.049 176.600 0.007 0.000 1.051 40 K CA 2.322 58.614 56.287 0.010 0.000 0.929 40 K CB -0.386 32.135 32.500 0.036 0.000 0.715 40 K HN 0.509 nan 8.250 nan 0.000 0.451 41 N N -0.300 118.407 118.700 0.013 0.000 2.353 41 N HA -0.060 4.680 4.740 -0.000 0.000 0.185 41 N C 0.967 176.509 175.510 0.053 0.000 1.098 41 N CA 0.483 53.552 53.050 0.032 0.000 0.872 41 N CB 0.173 38.678 38.487 0.031 0.000 0.970 41 N HN 0.048 nan 8.380 nan 0.000 0.467 42 D N 0.548 120.966 120.400 0.029 0.000 2.097 42 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 42 D C 1.698 178.058 176.300 0.100 0.000 0.984 42 D CA 0.752 54.778 54.000 0.044 0.000 0.826 42 D CB 0.186 41.002 40.800 0.025 0.000 0.973 42 D HN 0.084 nan 8.370 nan 0.000 0.460 43 V N 0.855 120.823 119.914 0.090 0.000 2.427 43 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 43 V C 2.389 178.501 176.094 0.030 0.000 1.051 43 V CA 1.521 63.895 62.300 0.122 0.000 1.048 43 V CB -0.314 31.576 31.823 0.112 0.000 0.666 43 V HN 0.102 nan 8.190 nan 0.000 0.456 44 E N -0.041 120.165 120.200 0.009 0.000 2.033 44 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 44 E C 2.131 178.734 176.600 0.005 0.000 1.011 44 E CA 2.086 58.474 56.400 -0.020 0.000 0.815 44 E CB -0.338 29.371 29.700 0.015 0.000 0.755 44 E HN 0.721 nan 8.360 nan 0.000 0.451 45 H N 0.470 119.522 119.070 -0.030 0.000 2.289 45 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 45 H C 0.425 175.729 175.328 -0.039 0.000 1.091 45 H CA 1.596 57.626 56.048 -0.029 0.000 1.274 45 H CB -0.226 29.529 29.762 -0.012 0.000 1.364 45 H HN 0.172 nan 8.280 nan 0.000 0.490 49 A N 0.775 123.456 122.820 -0.232 0.000 2.015 49 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 49 A C 0.950 178.462 177.584 -0.120 0.000 1.163 49 A CA 1.877 53.805 52.037 -0.181 0.000 0.646 49 A CB -0.300 18.667 19.000 -0.054 0.000 0.806 49 A HN 0.337 nan 8.150 nan 0.000 0.448 50 D N -0.820 119.520 120.400 -0.099 0.000 2.325 50 D HA 0.096 4.736 4.640 -0.000 0.000 0.225 50 D C -0.224 176.008 176.300 -0.113 0.000 1.096 50 D CA 0.071 54.046 54.000 -0.042 0.000 0.844 50 D CB -0.450 40.380 40.800 0.049 0.000 0.925 50 D HN 0.576 nan 8.370 nan 0.000 0.513 51 H N -0.666 118.199 119.070 -0.342 0.000 2.820 51 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 51 H C 0.037 175.235 175.328 -0.216 0.000 1.187 51 H CA 0.272 56.110 56.048 -0.350 0.000 1.144 51 H CB -1.823 27.522 29.762 -0.695 0.000 1.354 51 H HN 0.305 nan 8.280 nan 0.000 0.395 52 I N 1.983 122.495 120.570 -0.097 0.000 2.371 52 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 52 I C 0.836 176.886 176.117 -0.111 0.000 1.028 52 I CA 0.215 61.492 61.300 -0.038 0.000 1.345 52 I CB 1.344 39.328 38.000 -0.027 0.000 1.407 52 I HN -0.006 nan 8.210 nan 0.000 0.501 53 T N 6.139 120.631 114.554 -0.103 0.000 2.824 53 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 53 T C -0.887 173.727 174.700 -0.143 0.000 0.995 53 T CA -0.456 61.477 62.100 -0.279 0.000 1.009 53 T CB 0.898 69.680 68.868 -0.143 0.000 0.955 53 T HN 0.422 nan 8.240 nan 0.000 0.452 54 Y N -0.320 119.957 120.300 -0.038 0.000 2.479 54 Y HA 0.837 5.387 4.550 -0.000 0.000 0.338 54 Y C -0.614 175.266 175.900 -0.034 0.000 1.055 54 Y CA -1.327 56.750 58.100 -0.039 0.000 1.023 54 Y CB 1.508 39.932 38.460 -0.061 0.000 1.287 54 Y HN 0.549 nan 8.280 nan 0.000 0.447 55 E N 0.730 120.995 120.200 0.109 0.000 2.354 55 E HA 0.546 4.896 4.350 -0.000 0.000 0.283 55 E C 0.232 176.864 176.600 0.053 0.000 0.938 55 E CA 0.055 56.494 56.400 0.065 0.000 0.777 55 E CB 1.865 31.570 29.700 0.008 0.000 1.222 55 E HN 1.188 nan 8.360 nan 0.000 0.423 56 G N 2.635 111.462 108.800 0.044 0.000 2.213 56 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 56 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 56 G C 0.014 174.919 174.900 0.010 0.000 0.991 56 G CA -0.045 45.074 45.100 0.030 0.000 0.629 56 G HN 0.406 nan 8.290 nan 0.000 0.517 57 L N 1.701 122.922 121.223 -0.004 0.000 2.597 57 L HA 0.178 4.518 4.340 -0.000 0.000 0.271 57 L C 0.856 177.683 176.870 -0.071 0.000 1.157 57 L CA -0.445 54.352 54.840 -0.072 0.000 0.928 57 L CB 0.124 42.123 42.059 -0.100 0.000 1.216 57 L HN 0.244 nan 8.230 nan 0.000 0.481 58 N N 3.527 122.180 118.700 -0.079 0.000 2.417 58 N HA -0.067 4.673 4.740 -0.000 0.000 0.272 58 N C 0.703 176.179 175.510 -0.057 0.000 1.304 58 N CA 0.431 53.457 53.050 -0.040 0.000 0.906 58 N CB 0.558 39.046 38.487 0.003 0.000 1.135 58 N HN 0.432 nan 8.380 nan 0.000 0.483 59 K N 1.518 121.898 120.400 -0.032 0.000 2.444 59 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 59 K C -0.384 176.211 176.600 -0.009 0.000 1.024 59 K CA 0.265 56.532 56.287 -0.034 0.000 1.077 59 K CB 0.386 32.870 32.500 -0.028 0.000 0.833 59 K HN 0.487 nan 8.250 nan 0.000 0.517 60 E N 1.572 121.778 120.200 0.010 0.000 2.109 60 E HA 0.274 4.623 4.350 -0.000 0.000 0.278 60 E C -0.577 176.053 176.600 0.050 0.000 0.954 60 E CA -0.362 56.052 56.400 0.024 0.000 0.779 60 E CB 1.528 31.242 29.700 0.023 0.000 1.093 60 E HN 0.159 nan 8.360 nan 0.000 0.401 61 A N 3.205 126.052 122.820 0.045 0.000 2.445 61 A HA 0.386 4.706 4.320 -0.000 0.000 0.242 61 A C 0.640 178.259 177.584 0.058 0.000 1.075 61 A CA -0.013 52.065 52.037 0.067 0.000 0.777 61 A CB 0.074 19.096 19.000 0.037 0.000 1.013 61 A HN 0.634 nan 8.150 nan 0.000 0.493 62 T N -0.371 114.226 114.554 0.073 0.000 2.910 62 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 62 T C -0.381 174.324 174.700 0.009 0.000 1.050 62 T CA -0.956 61.163 62.100 0.033 0.000 1.011 62 T CB 1.109 69.989 68.868 0.021 0.000 1.195 62 T HN 0.582 nan 8.240 nan 0.000 0.540 63 E N -0.325 119.864 120.200 -0.018 0.000 2.314 63 E HA 0.649 4.999 4.350 -0.000 0.000 0.262 63 E C 0.142 176.707 176.600 -0.058 0.000 1.093 63 E CA -0.421 55.943 56.400 -0.060 0.000 0.908 63 E CB 1.321 30.971 29.700 -0.084 0.000 1.091 63 E HN 1.036 nan 8.360 nan 0.000 0.425 64 G N 0.191 108.916 108.800 -0.125 0.000 2.646 64 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 64 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 64 G C -1.901 172.916 174.900 -0.139 0.000 1.445 64 G CA -0.596 44.490 45.100 -0.024 0.000 0.814 64 G HN 0.287 nan 8.290 nan 0.000 0.495 65 Y N -0.354 120.017 120.300 0.118 0.000 2.524 65 Y HA 0.704 5.254 4.550 -0.000 0.000 0.344 65 Y C 0.621 176.583 175.900 0.103 0.000 1.012 65 Y CA -0.856 57.307 58.100 0.105 0.000 1.068 65 Y CB 2.382 40.916 38.460 0.123 0.000 1.249 65 Y HN 0.438 nan 8.280 nan 0.000 0.468 66 R N 2.493 123.129 120.500 0.226 0.000 2.346 66 R HA 0.587 4.927 4.340 -0.000 0.000 0.311 66 R C -1.465 174.883 176.300 0.081 0.000 0.983 66 R CA -0.518 55.658 56.100 0.127 0.000 0.880 66 R CB 0.643 30.988 30.300 0.074 0.000 1.100 66 R HN 0.521 nan 8.270 nan 0.000 0.453 67 I N 2.220 122.786 120.570 -0.008 0.000 2.740 67 I HA 0.341 4.511 4.170 -0.000 0.000 0.303 67 I C 0.231 176.264 176.117 -0.140 0.000 1.044 67 I CA -0.733 60.498 61.300 -0.115 0.000 1.064 67 I CB 1.811 39.609 38.000 -0.338 0.000 1.249 67 I HN 0.644 nan 8.210 nan 0.000 0.433 68 T N 0.900 115.364 114.554 -0.150 0.000 2.841 68 T HA 0.906 5.256 4.350 -0.000 0.000 0.285 68 T C -0.537 173.980 174.700 -0.305 0.000 0.991 68 T CA -0.684 61.294 62.100 -0.205 0.000 0.966 68 T CB 1.923 70.698 68.868 -0.155 0.000 0.962 68 T HN 0.824 nan 8.240 nan 0.000 0.438 69 A N 3.351 125.906 122.820 -0.442 0.000 2.322 69 A HA 0.864 5.184 4.320 -0.000 0.000 0.327 69 A C -0.393 176.932 177.584 -0.432 0.000 1.134 69 A CA -1.033 50.579 52.037 -0.709 0.000 0.831 69 A CB 0.916 19.218 19.000 -1.163 0.000 1.288 69 A HN 0.806 nan 8.150 nan 0.000 0.472 70 N N 0.676 119.137 118.700 -0.399 0.000 2.456 70 N HA 0.426 5.166 4.740 -0.000 0.000 0.296 70 N C -0.677 174.692 175.510 -0.235 0.000 1.102 70 N CA -0.427 52.470 53.050 -0.255 0.000 0.924 70 N CB 1.394 39.761 38.487 -0.200 0.000 1.186 70 N HN 0.674 nan 8.380 nan 0.000 0.492 71 Q N 1.048 120.744 119.800 -0.174 0.000 2.293 71 Q HA 0.095 4.435 4.340 -0.000 0.000 0.263 71 Q C -0.600 175.295 176.000 -0.174 0.000 1.002 71 Q CA -0.206 55.510 55.803 -0.145 0.000 0.910 71 Q CB 0.492 29.170 28.738 -0.099 0.000 1.185 71 Q HN 0.306 nan 8.270 nan 0.000 0.401 72 K N 2.069 122.338 120.400 -0.218 0.000 2.368 72 K HA 0.196 4.516 4.320 -0.000 0.000 0.282 72 K C -0.836 175.510 176.600 -0.424 0.000 1.035 72 K CA 0.055 56.129 56.287 -0.355 0.000 0.973 72 K CB 0.803 33.009 32.500 -0.488 0.000 0.957 72 K HN 0.466 nan 8.250 nan 0.000 0.474 73 S N 4.911 120.398 115.700 -0.356 0.000 2.429 73 S HA 0.415 4.885 4.470 -0.000 0.000 0.302 73 S C -0.903 173.510 174.600 -0.312 0.000 1.115 73 S CA -0.787 57.256 58.200 -0.261 0.000 1.095 73 S CB -0.096 63.018 63.200 -0.144 0.000 0.987 73 S HN 0.446 nan 8.310 nan 0.000 0.474 74 F N 3.626 123.564 119.950 -0.020 0.000 2.412 74 F HA 0.353 4.880 4.527 -0.000 0.000 0.348 74 F C 1.301 177.093 175.800 -0.014 0.000 1.102 74 F CA -0.261 57.735 58.000 -0.007 0.000 1.196 74 F CB 1.194 40.196 39.000 0.003 0.000 1.144 74 F HN 0.627 nan 8.300 nan 0.000 0.541 75 S N 2.759 118.559 115.700 0.167 0.000 2.713 75 S HA 0.315 4.785 4.470 -0.000 0.000 0.283 75 S C 1.110 175.763 174.600 0.088 0.000 1.161 75 S CA -0.885 57.368 58.200 0.089 0.000 0.999 75 S CB 1.656 64.887 63.200 0.052 0.000 1.039 75 S HN 0.780 nan 8.310 nan 0.000 0.548 76 K N 0.578 121.011 120.400 0.055 0.000 2.044 76 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 76 K C 1.650 178.275 176.600 0.041 0.000 1.049 76 K CA 2.253 58.565 56.287 0.042 0.000 0.927 76 K CB -0.387 32.131 32.500 0.030 0.000 0.713 76 K HN 0.762 nan 8.250 nan 0.000 0.443 77 E N 0.370 120.596 120.200 0.042 0.000 2.107 77 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 77 E C 1.857 178.487 176.600 0.051 0.000 0.982 77 E CA 1.114 57.537 56.400 0.039 0.000 0.809 77 E CB 0.072 29.792 29.700 0.032 0.000 0.756 77 E HN 0.381 nan 8.360 nan 0.000 0.459 78 E N 0.521 120.766 120.200 0.075 0.000 2.051 78 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 78 E C 2.110 178.759 176.600 0.081 0.000 0.991 78 E CA 0.994 57.457 56.400 0.104 0.000 0.799 78 E CB -0.176 29.634 29.700 0.183 0.000 0.748 78 E HN 0.280 nan 8.360 nan 0.000 0.449 79 I N 1.726 122.334 120.570 0.064 0.000 2.113 79 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 79 I C 2.703 178.819 176.117 -0.002 0.000 1.070 79 I CA 1.620 62.923 61.300 0.005 0.000 1.332 79 I CB -0.572 37.423 38.000 -0.009 0.000 1.044 79 I HN 0.178 nan 8.210 nan 0.000 0.402 80 E N 1.869 122.075 120.200 0.009 0.000 2.409 80 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 80 E C 1.936 178.545 176.600 0.015 0.000 1.024 80 E CA 1.034 57.438 56.400 0.006 0.000 0.861 80 E CB -0.185 29.520 29.700 0.008 0.000 0.788 80 E HN 0.490 nan 8.360 nan 0.000 0.521 81 A N 1.454 124.289 122.820 0.025 0.000 2.167 81 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 81 A C 1.280 178.885 177.584 0.035 0.000 1.151 81 A CA 0.035 52.091 52.037 0.031 0.000 0.735 81 A CB -0.342 18.682 19.000 0.039 0.000 0.802 81 A HN 0.217 nan 8.150 nan 0.000 0.467 82 L N 1.321 122.563 121.223 0.031 0.000 2.433 82 L HA 0.117 4.457 4.340 -0.000 0.000 0.284 82 L C 0.529 177.424 176.870 0.043 0.000 1.120 82 L CA -0.288 54.576 54.840 0.040 0.000 0.879 82 L CB 0.146 42.222 42.059 0.028 0.000 1.232 82 L HN 0.261 nan 8.230 nan 0.000 0.454 83 K N 4.387 124.820 120.400 0.054 0.000 2.401 83 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 83 K C 0.017 176.667 176.600 0.083 0.000 1.018 83 K CA -0.087 56.233 56.287 0.055 0.000 0.981 83 K CB 0.391 32.920 32.500 0.048 0.000 0.933 83 K HN 0.564 nan 8.250 nan 0.000 0.477 84 D N 2.823 123.266 120.400 0.071 0.000 2.739 84 D HA -0.162 4.478 4.640 -0.000 0.000 0.240 84 D C -1.126 175.253 176.300 0.132 0.000 1.114 84 D CA 1.083 55.142 54.000 0.097 0.000 0.695 84 D CB -0.683 40.183 40.800 0.110 0.000 1.078 84 D HN 0.660 nan 8.370 nan 0.000 0.434 85 Q N -0.546 119.286 119.800 0.053 0.000 2.320 85 Q HA 0.386 4.726 4.340 -0.000 0.000 0.272 85 Q C -0.683 175.275 176.000 -0.070 0.000 1.023 85 Q CA -0.876 54.910 55.803 -0.029 0.000 0.855 85 Q CB 2.500 31.181 28.738 -0.094 0.000 1.367 85 Q HN -0.168 nan 8.270 nan 0.000 0.406 86 K N 2.490 122.827 120.400 -0.106 0.000 2.292 86 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 86 K C -2.570 173.937 176.600 -0.154 0.000 0.940 86 K CA -2.026 54.201 56.287 -0.100 0.000 0.811 86 K CB 1.785 34.245 32.500 -0.067 0.000 1.120 86 K HN 0.400 nan 8.250 nan 0.000 0.428 87 P HA 0.235 nan 4.420 nan 0.000 0.282 87 P C -0.323 176.894 177.300 -0.139 0.000 1.262 87 P CA -0.246 62.755 63.100 -0.165 0.000 0.773 87 P CB 0.722 32.348 31.700 -0.123 0.000 0.879 93 S N -0.611 115.134 115.700 0.074 0.000 2.672 93 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 93 S C -0.074 174.556 174.600 0.049 0.000 1.171 93 S CA -0.551 57.687 58.200 0.064 0.000 0.817 93 S CB 1.422 64.670 63.200 0.080 0.000 1.150 93 S HN 0.266 nan 8.310 nan 0.000 0.478 94 D N 0.662 121.085 120.400 0.038 0.000 2.309 94 D HA 0.027 4.667 4.640 -0.000 0.000 0.212 94 D C 0.887 177.206 176.300 0.033 0.000 0.968 94 D CA 1.180 55.197 54.000 0.027 0.000 0.882 94 D CB -0.033 40.779 40.800 0.020 0.000 0.918 94 D HN 0.563 nan 8.370 nan 0.000 0.503 95 D N -1.106 119.326 120.400 0.053 0.000 2.490 95 D HA -0.069 4.571 4.640 -0.000 0.000 0.244 95 D C 0.029 176.392 176.300 0.105 0.000 0.979 95 D CA 0.277 54.316 54.000 0.065 0.000 0.924 95 D CB 0.237 41.074 40.800 0.062 0.000 1.075 95 D HN 0.129 nan 8.370 nan 0.000 0.488 96 H N 0.844 119.918 119.070 0.007 0.000 2.562 96 H HA 0.373 4.929 4.556 -0.000 0.000 0.314 96 H C -0.628 174.709 175.328 0.015 0.000 1.079 96 H CA -0.047 56.007 56.048 0.010 0.000 1.349 96 H CB 0.606 30.374 29.762 0.010 0.000 1.432 96 H HN -0.266 nan 8.280 nan 0.000 0.479 97 K N 4.393 124.575 120.400 -0.363 0.000 2.274 97 K HA 0.308 4.628 4.320 -0.000 0.000 0.262 97 K C -0.976 175.364 176.600 -0.432 0.000 0.961 97 K CA -1.012 55.104 56.287 -0.284 0.000 0.833 97 K CB 2.025 34.434 32.500 -0.152 0.000 1.102 97 K HN 0.328 nan 8.250 nan 0.000 0.436 98 V N 3.319 123.103 119.914 -0.216 0.000 2.389 98 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 98 V C 1.325 177.471 176.094 0.087 0.000 1.049 98 V CA 0.038 62.296 62.300 -0.070 0.000 0.932 98 V CB 0.673 32.541 31.823 0.075 0.000 1.011 98 V HN 0.981 nan 8.190 nan 0.000 0.475 99 T N -0.107 114.494 114.554 0.079 0.000 3.010 99 T HA 0.178 4.528 4.350 -0.000 0.000 0.257 99 T C 0.653 175.519 174.700 0.277 0.000 1.020 99 T CA 0.131 62.309 62.100 0.129 0.000 0.938 99 T CB 0.447 69.323 68.868 0.014 0.000 1.049 99 T HN 0.459 nan 8.240 nan 0.000 0.522 100 S N 0.895 116.734 115.700 0.231 0.000 2.605 100 S HA 0.669 5.139 4.470 -0.000 0.000 0.308 100 S C -0.664 173.970 174.600 0.058 0.000 1.113 100 S CA -0.812 57.497 58.200 0.181 0.000 1.049 100 S CB 0.603 63.872 63.200 0.116 0.000 1.001 100 S HN 0.428 nan 8.310 nan 0.000 0.480 101 L N 4.223 125.396 121.223 -0.083 0.000 2.375 101 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 101 L C 0.275 177.013 176.870 -0.221 0.000 1.107 101 L CA -0.358 54.315 54.840 -0.279 0.000 0.806 101 L CB 1.383 43.106 42.059 -0.559 0.000 1.146 101 L HN 0.587 nan 8.230 nan 0.000 0.447 105 F N 2.897 122.847 119.950 0.000 0.000 2.456 105 F HA 0.236 4.763 4.527 -0.000 0.000 0.358 105 F C 1.645 177.450 175.800 0.008 0.000 1.095 105 F CA 0.461 58.477 58.000 0.027 0.000 1.216 105 F CB 1.478 40.511 39.000 0.055 0.000 1.125 105 F HN 0.834 nan 8.300 nan 0.000 0.549 106 A N 3.374 126.313 122.820 0.200 0.000 1.873 106 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 106 A C 0.738 178.382 177.584 0.100 0.000 1.193 106 A CA 1.451 53.553 52.037 0.107 0.000 0.629 106 A CB -0.390 18.661 19.000 0.085 0.000 0.826 106 A HN 0.706 nan 8.150 nan 0.000 0.447 107 N N 0.070 118.837 118.700 0.112 0.000 2.354 107 N HA 0.417 5.157 4.740 -0.000 0.000 0.287 107 N C -3.152 172.399 175.510 0.068 0.000 1.016 107 N CA -1.385 51.706 53.050 0.070 0.000 0.871 107 N CB 1.398 39.905 38.487 0.033 0.000 1.299 107 N HN 0.090 nan 8.380 nan 0.000 0.482 108 P HA 0.181 nan 4.420 nan 0.000 0.267 108 P C -0.222 177.050 177.300 -0.046 0.000 1.200 108 P CA 0.091 63.219 63.100 0.048 0.000 0.772 108 P CB 0.891 32.625 31.700 0.058 0.000 0.855 109 I N 1.508 121.996 120.570 -0.136 0.000 2.312 109 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 109 I C 0.868 176.925 176.117 -0.100 0.000 1.008 109 I CA -0.900 60.292 61.300 -0.180 0.000 1.226 109 I CB 1.118 38.901 38.000 -0.362 0.000 1.371 109 I HN 0.336 nan 8.210 nan 0.000 0.468 110 A N 7.721 130.503 122.820 -0.065 0.000 2.531 110 A HA 0.397 4.717 4.320 -0.000 0.000 0.236 110 A C -0.090 177.471 177.584 -0.038 0.000 1.062 110 A CA 0.336 52.351 52.037 -0.037 0.000 0.760 110 A CB 0.235 19.218 19.000 -0.028 0.000 0.995 110 A HN 0.718 nan 8.150 nan 0.000 0.501 111 L N 0.984 122.195 121.223 -0.019 0.000 2.298 111 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 111 L C 0.869 177.734 176.870 -0.007 0.000 1.010 111 L CA -0.689 54.145 54.840 -0.011 0.000 0.812 111 L CB 1.794 43.855 42.059 0.003 0.000 1.331 111 L HN 0.748 nan 8.230 nan 0.000 0.450 112 S N -0.741 114.957 115.700 -0.003 0.000 2.610 112 S HA 0.209 4.679 4.470 -0.000 0.000 0.273 112 S C 0.752 175.351 174.600 -0.001 0.000 1.274 112 S CA -0.569 57.630 58.200 -0.002 0.000 1.023 112 S CB 1.058 64.257 63.200 -0.001 0.000 0.962 112 S HN 0.578 nan 8.310 nan 0.000 0.523 113 K N 3.136 123.535 120.400 -0.002 0.000 1.975 113 K HA 0.003 4.323 4.320 -0.000 0.000 0.210 113 K C 1.567 178.165 176.600 -0.003 0.000 1.041 113 K CA 0.992 57.278 56.287 -0.002 0.000 0.942 113 K CB -0.236 32.263 32.500 -0.002 0.000 0.729 113 K HN 0.548 nan 8.250 nan 0.000 0.439 114 K N 0.642 121.040 120.400 -0.004 0.000 2.361 114 K HA 0.010 4.330 4.320 -0.000 0.000 0.196 114 K C 0.938 177.535 176.600 -0.005 0.000 1.039 114 K CA 0.546 56.830 56.287 -0.005 0.000 1.001 114 K CB 0.256 32.754 32.500 -0.004 0.000 0.795 114 K HN 0.184 nan 8.250 nan 0.000 0.495 115 D N 1.314 121.713 120.400 -0.002 0.000 2.491 115 D HA 0.099 4.739 4.640 -0.000 0.000 0.228 115 D C 1.150 177.453 176.300 0.004 0.000 1.183 115 D CA -0.057 53.943 54.000 0.001 0.000 0.827 115 D CB 0.275 41.076 40.800 0.002 0.000 0.989 115 D HN 0.125 nan 8.370 nan 0.000 0.494 116 I N 0.415 120.986 120.570 0.001 0.000 2.361 116 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 116 I C 1.882 178.010 176.117 0.017 0.000 1.133 116 I CA 1.290 62.594 61.300 0.007 0.000 1.413 116 I CB 0.299 38.299 38.000 -0.000 0.000 1.073 116 I HN 0.022 nan 8.210 nan 0.000 0.424 117 E N 0.294 120.499 120.200 0.008 0.000 2.046 117 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 117 E C 1.702 178.333 176.600 0.051 0.000 0.982 117 E CA 1.210 57.617 56.400 0.012 0.000 0.800 117 E CB -0.126 29.562 29.700 -0.020 0.000 0.756 117 E HN 0.523 nan 8.360 nan 0.000 0.449 118 D N 1.425 121.848 120.400 0.039 0.000 2.092 118 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 118 D C 1.535 177.867 176.300 0.055 0.000 0.994 118 D CA 1.372 55.400 54.000 0.046 0.000 0.828 118 D CB -0.444 40.373 40.800 0.027 0.000 0.963 118 D HN 0.127 nan 8.370 nan 0.000 0.450 119 D N 0.768 121.192 120.400 0.039 0.000 2.133 119 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 119 D C 2.004 178.337 176.300 0.054 0.000 0.997 119 D CA 1.695 55.712 54.000 0.029 0.000 0.840 119 D CB -0.311 40.497 40.800 0.014 0.000 0.947 119 D HN 0.183 nan 8.370 nan 0.000 0.452 120 A N 0.753 123.637 122.820 0.106 0.000 1.859 120 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 120 A C 2.134 179.876 177.584 0.263 0.000 1.198 120 A CA 1.666 53.835 52.037 0.221 0.000 0.629 120 A CB -0.661 18.520 19.000 0.301 0.000 0.830 120 A HN 0.109 nan 8.150 nan 0.000 0.446 121 Q N -0.821 119.156 119.800 0.294 0.000 2.014 121 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 121 Q C 2.548 178.580 176.000 0.054 0.000 0.993 121 Q CA 1.901 57.840 55.803 0.227 0.000 0.850 121 Q CB -0.924 27.934 28.738 0.200 0.000 0.916 121 Q HN 0.660 nan 8.270 nan 0.000 0.417 122 A N 1.047 123.892 122.820 0.042 0.000 1.927 122 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 122 A C 2.129 179.691 177.584 -0.037 0.000 1.185 122 A CA 1.876 53.913 52.037 0.001 0.000 0.639 122 A CB -0.820 18.180 19.000 0.001 0.000 0.820 122 A HN 0.373 nan 8.150 nan 0.000 0.451 123 L N -0.153 121.038 121.223 -0.053 0.000 2.027 123 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 123 L C 2.378 179.163 176.870 -0.142 0.000 1.074 123 L CA 2.152 56.931 54.840 -0.102 0.000 0.745 123 L CB -0.686 41.306 42.059 -0.111 0.000 0.898 123 L HN 0.152 nan 8.230 nan 0.000 0.433 124 V N -0.584 119.197 119.914 -0.223 0.000 2.261 124 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 124 V C 2.583 178.559 176.094 -0.197 0.000 1.047 124 V CA 1.887 63.974 62.300 -0.355 0.000 1.015 124 V CB -1.011 30.381 31.823 -0.718 0.000 0.642 124 V HN 0.528 nan 8.190 nan 0.000 0.446 125 S N 0.944 116.575 115.700 -0.115 0.000 2.387 125 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 125 S C 2.052 176.630 174.600 -0.036 0.000 1.035 125 S CA 1.903 60.076 58.200 -0.046 0.000 1.014 125 S CB -0.299 62.891 63.200 -0.016 0.000 0.836 125 S HN 0.837 nan 8.310 nan 0.000 0.466 126 S N -0.137 115.536 115.700 -0.044 0.000 2.497 126 S HA 0.302 4.772 4.470 -0.000 0.000 0.218 126 S C 1.362 175.954 174.600 -0.013 0.000 1.023 126 S CA -0.264 57.922 58.200 -0.024 0.000 0.913 126 S CB 0.139 63.324 63.200 -0.025 0.000 0.800 126 S HN 0.324 nan 8.310 nan 0.000 0.505 127 K N 0.067 120.454 120.400 -0.021 0.000 2.435 127 K HA 0.453 4.773 4.320 -0.000 0.000 0.199 127 K C -0.153 176.460 176.600 0.023 0.000 1.153 127 K CA 0.055 56.364 56.287 0.037 0.000 0.974 127 K CB 0.533 33.089 32.500 0.093 0.000 0.997 127 K HN 0.322 nan 8.250 nan 0.000 0.547 128 I N 2.035 122.551 120.570 -0.090 0.000 2.440 128 I HA 0.077 4.247 4.170 -0.000 0.000 0.294 128 I C 0.213 176.302 176.117 -0.047 0.000 0.995 128 I CA -0.654 60.541 61.300 -0.176 0.000 1.306 128 I CB 1.463 39.187 38.000 -0.460 0.000 1.407 128 I HN 0.093 nan 8.210 nan 0.000 0.501 129 Q N 5.597 125.410 119.800 0.021 0.000 2.274 129 Q HA -0.044 4.296 4.340 -0.000 0.000 0.280 129 Q C -0.291 175.811 176.000 0.169 0.000 1.047 129 Q CA 0.259 56.126 55.803 0.107 0.000 0.907 129 Q CB 0.340 29.182 28.738 0.174 0.000 1.171 129 Q HN 0.581 nan 8.270 nan 0.000 0.381 130 D N 2.438 122.925 120.400 0.145 0.000 2.911 130 D HA -0.207 4.433 4.640 -0.000 0.000 0.227 130 D C 0.740 177.186 176.300 0.242 0.000 1.164 130 D CA 0.947 55.046 54.000 0.165 0.000 0.782 130 D CB -1.328 39.585 40.800 0.188 0.000 1.094 130 D HN 0.873 nan 8.370 nan 0.000 0.425 131 G N 1.194 110.086 108.800 0.153 0.000 2.479 131 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 131 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 131 G C 1.503 176.485 174.900 0.137 0.000 1.115 131 G CA 1.158 46.331 45.100 0.121 0.000 0.757 131 G HN 0.535 nan 8.290 nan 0.000 0.560 132 E N 1.469 121.715 120.200 0.077 0.000 2.160 132 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 132 E C 1.746 178.357 176.600 0.019 0.000 0.991 132 E CA 1.108 57.527 56.400 0.032 0.000 0.810 132 E CB -0.445 29.253 29.700 -0.003 0.000 0.742 132 E HN 0.404 nan 8.360 nan 0.000 0.466 133 K N -0.240 120.156 120.400 -0.006 0.000 2.487 133 K HA 0.058 4.378 4.320 -0.000 0.000 0.192 133 K C -0.181 176.295 176.600 -0.207 0.000 1.027 133 K CA 0.126 56.318 56.287 -0.158 0.000 1.054 133 K CB 0.034 32.385 32.500 -0.249 0.000 0.824 133 K HN 0.140 nan 8.250 nan 0.000 0.510 134 Y N 1.249 121.585 120.300 0.060 0.000 2.360 134 Y HA 0.268 4.818 4.550 -0.000 0.000 0.337 134 Y C 0.076 176.138 175.900 0.270 0.000 1.039 134 Y CA -0.878 57.322 58.100 0.166 0.000 1.109 134 Y CB 1.393 39.930 38.460 0.128 0.000 1.201 134 Y HN -0.239 nan 8.280 nan 0.000 0.458 135 K N 2.935 123.623 120.400 0.480 0.000 2.203 135 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 135 K C -1.312 175.558 176.600 0.450 0.000 0.944 135 K CA -0.975 55.542 56.287 0.382 0.000 0.829 135 K CB 1.264 33.791 32.500 0.046 0.000 1.125 135 K HN 0.698 nan 8.250 nan 0.000 0.430 136 L N 4.987 126.295 121.223 0.141 0.000 2.455 136 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 136 L C 0.351 177.200 176.870 -0.035 0.000 1.174 136 L CA 0.533 55.083 54.840 -0.483 0.000 0.869 136 L CB 0.543 42.312 42.059 -0.483 0.000 1.130 136 L HN 0.866 nan 8.230 nan 0.000 0.474 137 W N 5.534 126.557 121.300 -0.462 0.000 2.777 137 W HA 0.198 4.858 4.660 -0.000 0.000 0.260 137 W C -0.099 176.174 176.519 -0.411 0.000 1.194 137 W CA -0.197 56.844 57.345 -0.506 0.000 1.447 137 W CB 0.570 29.356 29.460 -1.123 0.000 1.009 137 W HN 0.544 nan 8.180 nan 0.000 0.613 138 K N 1.420 121.543 120.400 -0.462 0.000 2.579 138 K HA 0.201 4.521 4.320 -0.000 0.000 0.257 138 K C -1.987 174.445 176.600 -0.279 0.000 0.950 138 K CA -0.399 55.610 56.287 -0.464 0.000 0.862 138 K CB 1.661 33.843 32.500 -0.530 0.000 1.317 138 K HN -0.247 nan 8.250 nan 0.000 0.436 139 V N 3.680 123.460 119.914 -0.223 0.000 2.368 139 V HA 0.153 4.273 4.120 -0.000 0.000 0.266 139 V C -0.245 175.780 176.094 -0.114 0.000 1.045 139 V CA -0.278 61.938 62.300 -0.140 0.000 0.899 139 V CB 0.994 32.753 31.823 -0.106 0.000 1.006 139 V HN 0.647 nan 8.190 nan 0.000 0.470 140 D N 4.653 125.003 120.400 -0.084 0.000 2.412 140 D HA 0.259 4.899 4.640 -0.000 0.000 0.224 140 D C 0.905 177.185 176.300 -0.033 0.000 1.093 140 D CA -0.360 53.606 54.000 -0.058 0.000 0.850 140 D CB 1.383 42.158 40.800 -0.041 0.000 1.046 140 D HN 0.440 nan 8.370 nan 0.000 0.507 141 K N 1.232 121.614 120.400 -0.030 0.000 2.167 141 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 141 K C 1.983 178.581 176.600 -0.003 0.000 1.052 141 K CA 0.783 57.062 56.287 -0.015 0.000 0.956 141 K CB 0.164 32.654 32.500 -0.017 0.000 0.735 141 K HN 0.386 nan 8.250 nan 0.000 0.451 142 S N 1.957 117.655 115.700 -0.003 0.000 2.343 142 S HA -0.132 4.338 4.470 -0.000 0.000 0.219 142 S C 1.777 176.388 174.600 0.018 0.000 1.033 142 S CA 0.968 59.172 58.200 0.007 0.000 1.014 142 S CB -0.277 62.927 63.200 0.006 0.000 0.915 142 S HN 0.180 nan 8.310 nan 0.000 0.435 143 K N 1.221 121.632 120.400 0.018 0.000 2.555 143 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 143 K C -0.152 176.472 176.600 0.040 0.000 1.032 143 K CA 0.143 56.451 56.287 0.034 0.000 1.004 143 K CB -0.167 32.352 32.500 0.031 0.000 0.804 143 K HN 0.345 nan 8.250 nan 0.000 0.496 144 K N 1.731 122.146 120.400 0.026 0.000 3.156 144 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 144 K C -0.602 176.012 176.600 0.023 0.000 0.966 144 K CA 1.104 57.411 56.287 0.033 0.000 0.719 144 K CB -1.444 31.090 32.500 0.056 0.000 1.333 144 K HN 0.561 nan 8.250 nan 0.000 0.468 145 E N -0.322 119.864 120.200 -0.023 0.000 2.416 145 E HA 0.645 4.995 4.350 -0.000 0.000 0.273 145 E C -0.615 175.956 176.600 -0.048 0.000 0.935 145 E CA -1.149 55.200 56.400 -0.086 0.000 0.784 145 E CB 1.817 31.369 29.700 -0.246 0.000 1.301 145 E HN 0.109 nan 8.360 nan 0.000 0.454 146 I N 1.823 122.381 120.570 -0.020 0.000 2.436 146 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 146 I C -0.539 175.603 176.117 0.042 0.000 1.010 146 I CA -0.987 60.308 61.300 -0.009 0.000 1.098 146 I CB 1.561 39.590 38.000 0.048 0.000 1.266 146 I HN 0.427 nan 8.210 nan 0.000 0.434 147 I N 5.725 126.266 120.570 -0.048 0.000 2.377 147 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 147 I C -0.880 175.195 176.117 -0.070 0.000 0.987 147 I CA -0.403 60.922 61.300 0.042 0.000 1.185 147 I CB 1.277 39.312 38.000 0.059 0.000 1.341 147 I HN 0.306 nan 8.210 nan 0.000 0.455 148 F N 5.269 125.274 119.950 0.092 0.000 2.480 148 F HA 0.547 5.074 4.527 -0.000 0.000 0.329 148 F C -0.333 175.702 175.800 0.393 0.000 1.091 148 F CA -0.508 57.602 58.000 0.184 0.000 0.972 148 F CB 1.436 40.532 39.000 0.158 0.000 1.150 148 F HN 0.133 nan 8.300 nan 0.000 0.467 149 F N 1.228 121.469 119.950 0.484 0.000 2.443 149 F HA 0.362 4.889 4.527 -0.000 0.000 0.335 149 F C 0.317 176.336 175.800 0.366 0.000 1.104 149 F CA -1.540 56.664 58.000 0.340 0.000 1.013 149 F CB 1.441 40.530 39.000 0.147 0.000 1.136 149 F HN 0.407 nan 8.300 nan 0.000 0.470 150 Q N 1.388 121.429 119.800 0.402 0.000 2.392 150 Q HA 0.334 4.674 4.340 -0.000 0.000 0.262 150 Q C -0.025 175.994 176.000 0.031 0.000 1.003 150 Q CA -0.044 55.739 55.803 -0.032 0.000 0.888 150 Q CB 0.897 29.524 28.738 -0.186 0.000 1.260 150 Q HN 0.849 nan 8.270 nan 0.000 0.435 151 T N 0.539 115.047 114.554 -0.076 0.000 2.937 151 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 151 T C -1.378 173.252 174.700 -0.116 0.000 1.012 151 T CA -0.637 61.421 62.100 -0.070 0.000 0.997 151 T CB 1.006 69.794 68.868 -0.134 0.000 1.136 151 T HN 0.596 nan 8.240 nan 0.000 0.551 152 Y N 0.257 120.412 120.300 -0.241 0.000 2.322 152 Y HA 0.371 4.921 4.550 -0.000 0.000 0.324 152 Y C 0.010 175.793 175.900 -0.195 0.000 1.027 152 Y CA -0.622 57.235 58.100 -0.405 0.000 1.179 152 Y CB 0.867 38.945 38.460 -0.636 0.000 1.136 152 Y HN 1.057 nan 8.280 nan 0.000 0.449 153 E N 3.871 123.667 120.200 -0.673 0.000 2.476 153 E HA -0.279 4.071 4.350 -0.000 0.000 0.251 153 E C 1.112 177.501 176.600 -0.352 0.000 1.130 153 E CA 0.928 57.065 56.400 -0.439 0.000 0.736 153 E CB -1.354 28.182 29.700 -0.274 0.000 1.298 153 E HN 1.283 nan 8.360 nan 0.000 0.400 154 G N -0.176 108.431 108.800 -0.322 0.000 2.184 154 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 154 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 154 G C 0.091 174.782 174.900 -0.349 0.000 0.975 154 G CA 0.739 45.643 45.100 -0.325 0.000 0.642 154 G HN 0.551 nan 8.290 nan 0.000 0.536 155 H N -0.616 118.446 119.070 -0.013 0.000 2.487 155 H HA 0.394 4.950 4.556 -0.000 0.000 0.333 155 H C 0.382 175.714 175.328 0.006 0.000 1.114 155 H CA -0.703 55.392 56.048 0.079 0.000 1.310 155 H CB 0.486 30.479 29.762 0.386 0.000 1.462 155 H HN 0.258 nan 8.280 nan 0.000 0.516 156 Y N 1.173 121.503 120.300 0.050 0.000 2.712 156 Y HA -0.062 4.488 4.550 -0.000 0.000 0.333 156 Y C 1.178 176.907 175.900 -0.286 0.000 1.225 156 Y CA 0.176 58.142 58.100 -0.223 0.000 1.499 156 Y CB 0.246 38.288 38.460 -0.696 0.000 1.288 156 Y HN 0.405 nan 8.280 nan 0.000 0.575 157 I N 5.230 125.784 120.570 -0.026 0.000 2.276 157 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 157 I C -0.659 175.236 176.117 -0.370 0.000 1.109 157 I CA -0.354 60.882 61.300 -0.106 0.000 1.229 157 I CB -0.325 37.644 38.000 -0.052 0.000 1.452 157 I HN 0.500 nan 8.210 nan 0.000 0.497 158 Y N 5.927 126.071 120.300 -0.261 0.000 2.610 158 Y HA 0.127 4.677 4.550 -0.000 0.000 0.332 158 Y C 0.859 176.358 175.900 -0.667 0.000 1.201 158 Y CA 0.084 57.838 58.100 -0.577 0.000 1.465 158 Y CB 0.467 38.749 38.460 -0.297 0.000 1.283 158 Y HN 0.536 nan 8.280 nan 0.000 0.563 159 Q N 0.874 120.168 119.800 -0.845 0.000 2.685 159 Q HA 0.497 4.837 4.340 -0.000 0.000 0.301 159 Q C -1.755 174.075 176.000 -0.283 0.000 0.924 159 Q CA -1.513 53.986 55.803 -0.507 0.000 0.755 159 Q CB 1.771 30.200 28.738 -0.515 0.000 1.470 159 Q HN 0.455 nan 8.270 nan 0.000 0.434 160 K N 0.871 121.213 120.400 -0.097 0.000 2.174 160 K HA 0.267 4.587 4.320 -0.000 0.000 0.275 160 K C 0.296 176.962 176.600 0.110 0.000 1.015 160 K CA 0.241 56.547 56.287 0.033 0.000 0.933 160 K CB 1.136 33.653 32.500 0.029 0.000 1.025 160 K HN 0.794 nan 8.250 nan 0.000 0.463 161 T N -1.832 112.827 114.554 0.176 0.000 3.186 161 T HA 0.072 4.421 4.350 -0.000 0.000 0.257 161 T C 0.436 175.214 174.700 0.130 0.000 1.029 161 T CA -0.173 62.045 62.100 0.197 0.000 0.916 161 T CB 0.060 69.080 68.868 0.254 0.000 1.041 161 T HN 0.362 nan 8.240 nan 0.000 0.562 162 D N 2.618 123.078 120.400 0.100 0.000 2.224 162 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 162 D C 0.849 177.194 176.300 0.074 0.000 0.965 162 D CA 0.822 54.869 54.000 0.077 0.000 0.852 162 D CB 0.159 40.996 40.800 0.061 0.000 0.947 162 D HN 0.816 nan 8.370 nan 0.000 0.494 163 N N -1.605 117.143 118.700 0.080 0.000 3.348 163 N HA 0.080 4.820 4.740 -0.000 0.000 0.233 163 N C -2.813 172.746 175.510 0.081 0.000 1.440 163 N CA -0.960 52.135 53.050 0.075 0.000 0.887 163 N CB 1.310 39.832 38.487 0.058 0.000 1.410 163 N HN -0.385 nan 8.380 nan 0.000 0.502 164 P HA 0.019 nan 4.420 nan 0.000 0.226 164 P C 1.029 178.369 177.300 0.067 0.000 1.153 164 P CA 0.929 64.078 63.100 0.082 0.000 0.777 164 P CB 0.174 31.920 31.700 0.077 0.000 0.794 165 S N -0.946 114.786 115.700 0.054 0.000 2.356 165 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 165 S C 1.181 175.803 174.600 0.036 0.000 1.032 165 S CA 0.997 59.222 58.200 0.042 0.000 1.005 165 S CB -0.677 62.545 63.200 0.036 0.000 0.867 165 S HN 0.268 nan 8.310 nan 0.000 0.449 169 G N 3.228 112.090 108.800 0.104 0.000 4.370 169 G HA2 0.646 4.606 3.960 -0.000 0.000 0.295 169 G HA3 0.646 4.606 3.960 -0.000 0.000 0.295 169 G C -0.930 174.210 174.900 0.400 0.000 1.312 169 G CA -0.106 45.122 45.100 0.213 0.000 0.845 169 G HN 0.277 nan 8.290 nan 0.000 0.531 170 Q N -0.273 119.794 119.800 0.445 0.000 2.458 170 Q HA 0.707 5.047 4.340 -0.000 0.000 0.282 170 Q C -1.234 174.904 176.000 0.231 0.000 1.106 170 Q CA -1.091 54.994 55.803 0.470 0.000 0.814 170 Q CB 3.512 32.482 28.738 0.387 0.000 1.425 170 Q HN 0.119 nan 8.270 nan 0.000 0.437 171 V N 1.398 121.373 119.914 0.102 0.000 2.531 171 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 171 V C -0.817 175.371 176.094 0.156 0.000 1.034 171 V CA -0.716 61.530 62.300 -0.090 0.000 0.865 171 V CB 1.877 33.364 31.823 -0.560 0.000 0.995 171 V HN 0.510 nan 8.190 nan 0.000 0.424 172 V N 6.364 126.371 119.914 0.155 0.000 2.350 172 V HA 0.442 4.562 4.120 -0.000 0.000 0.285 172 V C -0.175 175.974 176.094 0.091 0.000 1.014 172 V CA -0.450 61.926 62.300 0.126 0.000 0.831 172 V CB 1.516 33.388 31.823 0.082 0.000 1.000 172 V HN 0.646 nan 8.190 nan 0.000 0.433 173 L N 5.224 126.506 121.223 0.098 0.000 2.290 173 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 173 L C 0.094 176.961 176.870 -0.004 0.000 1.078 173 L CA -0.361 54.565 54.840 0.143 0.000 0.815 173 L CB 0.475 42.652 42.059 0.197 0.000 1.162 173 L HN 0.584 nan 8.230 nan 0.000 0.435 174 H N 5.332 124.502 119.070 0.166 0.000 2.517 174 H HA 0.476 5.032 4.556 -0.000 0.000 0.317 174 H C -0.504 174.893 175.328 0.114 0.000 1.080 174 H CA -0.440 55.678 56.048 0.116 0.000 1.301 174 H CB 1.670 31.483 29.762 0.085 0.000 1.425 174 H HN 0.381 nan 8.280 nan 0.000 0.471 175 L N 2.870 124.194 121.223 0.169 0.000 2.342 175 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 175 L C -0.016 176.915 176.870 0.101 0.000 1.008 175 L CA -0.766 54.146 54.840 0.121 0.000 0.818 175 L CB 1.934 44.041 42.059 0.078 0.000 1.296 175 L HN 0.535 nan 8.230 nan 0.000 0.427 176 N N -0.047 118.702 118.700 0.081 0.000 2.484 176 N HA 0.706 5.446 4.740 -0.000 0.000 0.269 176 N C -0.205 175.331 175.510 0.044 0.000 1.237 176 N CA 0.757 53.842 53.050 0.059 0.000 0.838 176 N CB 2.284 40.805 38.487 0.058 0.000 1.593 176 N HN 0.910 nan 8.380 nan 0.000 0.485 177 G N 1.551 110.371 108.800 0.033 0.000 2.503 177 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 177 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 177 G C -1.033 173.880 174.900 0.021 0.000 1.179 177 G CA -0.451 44.664 45.100 0.024 0.000 0.944 177 G HN 0.581 nan 8.290 nan 0.000 0.580 178 K N 2.094 122.504 120.400 0.017 0.000 2.180 178 K HA 0.295 4.615 4.320 -0.000 0.000 0.250 178 K C 0.226 176.834 176.600 0.014 0.000 1.135 178 K CA -0.097 56.198 56.287 0.013 0.000 1.037 178 K CB -0.240 32.265 32.500 0.008 0.000 1.624 178 K HN 0.508 nan 8.250 nan 0.000 0.382 179 N N 2.370 121.081 118.700 0.019 0.000 2.714 179 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 179 N C -1.188 174.335 175.510 0.021 0.000 1.014 179 N CA 1.069 54.131 53.050 0.021 0.000 0.735 179 N CB -0.865 37.630 38.487 0.013 0.000 0.924 179 N HN 0.619 nan 8.380 nan 0.000 0.540 180 E N -0.434 119.784 120.200 0.030 0.000 2.156 180 E HA 0.366 4.716 4.350 -0.000 0.000 0.279 180 E C -0.076 176.560 176.600 0.060 0.000 0.965 180 E CA -0.854 55.563 56.400 0.028 0.000 0.789 180 E CB 1.640 31.356 29.700 0.027 0.000 1.098 180 E HN -0.034 nan 8.360 nan 0.000 0.397 181 V N 4.526 124.473 119.914 0.055 0.000 2.446 181 V HA -0.049 4.071 4.120 -0.000 0.000 0.276 181 V C 1.066 177.292 176.094 0.219 0.000 1.030 181 V CA 0.177 62.559 62.300 0.138 0.000 1.033 181 V CB 0.729 32.621 31.823 0.115 0.000 0.993 181 V HN 0.630 nan 8.190 nan 0.000 0.477 182 V N 3.550 123.615 119.914 0.252 0.000 2.436 182 V HA 0.088 4.208 4.120 -0.000 0.000 0.240 182 V C 0.956 177.233 176.094 0.305 0.000 1.040 182 V CA 1.426 63.868 62.300 0.237 0.000 1.052 182 V CB 0.270 32.176 31.823 0.139 0.000 0.707 182 V HN 0.946 nan 8.190 nan 0.000 0.469 183 S N -0.403 115.458 115.700 0.268 0.000 2.671 183 S HA 0.749 5.218 4.470 -0.000 0.000 0.277 183 S C -1.200 173.549 174.600 0.249 0.000 1.165 183 S CA -0.625 57.627 58.200 0.086 0.000 0.822 183 S CB 2.239 65.393 63.200 -0.078 0.000 1.150 183 S HN 0.517 nan 8.310 nan 0.000 0.479 184 Y N -1.102 119.196 120.300 -0.004 0.000 2.615 184 Y HA 0.842 5.392 4.550 -0.000 0.000 0.341 184 Y C -1.682 174.240 175.900 0.036 0.000 1.089 184 Y CA -1.057 57.094 58.100 0.084 0.000 1.049 184 Y CB 0.798 39.254 38.460 -0.007 0.000 1.296 184 Y HN 0.573 nan 8.280 nan 0.000 0.470 185 D N 1.299 121.869 120.400 0.284 0.000 2.269 185 D HA 0.377 5.017 4.640 -0.000 0.000 0.244 185 D C -1.399 175.046 176.300 0.242 0.000 0.992 185 D CA -0.461 53.633 54.000 0.157 0.000 0.894 185 D CB 2.326 43.234 40.800 0.181 0.000 1.248 185 D HN 0.661 nan 8.370 nan 0.000 0.468 186 Q N 0.303 120.190 119.800 0.145 0.000 2.320 186 Q HA 0.472 4.812 4.340 -0.000 0.000 0.272 186 Q C -1.748 174.377 176.000 0.209 0.000 1.023 186 Q CA -0.655 55.234 55.803 0.144 0.000 0.855 186 Q CB 2.118 30.931 28.738 0.125 0.000 1.367 186 Q HN 0.584 nan 8.270 nan 0.000 0.406 187 T N -0.367 114.362 114.554 0.292 0.000 2.916 187 T HA 0.746 5.096 4.350 -0.000 0.000 0.298 187 T C -0.751 174.183 174.700 0.390 0.000 1.031 187 T CA -0.554 61.754 62.100 0.347 0.000 0.993 187 T CB 1.895 70.899 68.868 0.227 0.000 1.045 187 T HN 0.402 nan 8.240 nan 0.000 0.454 188 T N 2.960 117.701 114.554 0.312 0.000 2.893 188 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 188 T C -0.482 174.238 174.700 0.034 0.000 1.027 188 T CA -0.781 61.463 62.100 0.240 0.000 0.988 188 T CB 1.286 70.331 68.868 0.295 0.000 1.043 188 T HN 0.628 nan 8.240 nan 0.000 0.461 189 L N 2.694 123.921 121.223 0.007 0.000 2.334 189 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 189 L C 0.272 177.052 176.870 -0.149 0.000 1.036 189 L CA -0.666 54.088 54.840 -0.144 0.000 0.807 189 L CB 1.342 43.283 42.059 -0.197 0.000 1.231 189 L HN 0.819 nan 8.230 nan 0.000 0.438 190 E N -0.251 119.747 120.200 -0.337 0.000 2.430 190 E HA 0.422 4.772 4.350 -0.000 0.000 0.279 190 E C -1.153 175.273 176.600 -0.290 0.000 1.003 190 E CA -1.014 55.272 56.400 -0.190 0.000 0.801 190 E CB 1.731 31.376 29.700 -0.092 0.000 1.313 190 E HN 0.419 nan 8.360 nan 0.000 0.459 191 T N 0.710 115.230 114.554 -0.057 0.000 3.730 191 T HA -0.189 4.161 4.350 -0.000 0.000 0.391 191 T C -0.612 174.032 174.700 -0.093 0.000 0.763 191 T CA 0.600 62.677 62.100 -0.039 0.000 2.052 191 T CB -1.948 66.869 68.868 -0.085 0.000 1.751 191 T HN 0.370 nan 8.240 nan 0.000 0.772 192 F N 1.250 121.179 119.950 -0.035 0.000 2.504 192 F HA 0.468 4.995 4.527 -0.000 0.000 0.369 192 F C 0.998 176.770 175.800 -0.047 0.000 1.082 192 F CA -0.353 57.619 58.000 -0.046 0.000 1.216 192 F CB 0.667 39.705 39.000 0.064 0.000 1.108 192 F HN -0.020 nan 8.300 nan 0.000 0.554 193 K N 2.799 123.224 120.400 0.043 0.000 2.274 193 K HA 0.270 4.590 4.320 -0.000 0.000 0.262 193 K C -0.625 175.979 176.600 0.006 0.000 0.961 193 K CA -0.579 55.718 56.287 0.018 0.000 0.833 193 K CB 1.181 33.673 32.500 -0.014 0.000 1.102 193 K HN 0.477 nan 8.250 nan 0.000 0.436 194 Q N 3.768 123.571 119.800 0.004 0.000 2.389 194 Q HA 0.165 4.505 4.340 -0.000 0.000 0.244 194 Q C 0.619 176.671 176.000 0.086 0.000 1.056 194 Q CA -0.030 55.774 55.803 0.002 0.000 0.908 194 Q CB 0.373 28.992 28.738 -0.198 0.000 1.273 194 Q HN 0.710 nan 8.270 nan 0.000 0.471 195 I N -1.105 119.523 120.570 0.096 0.000 3.645 195 I HA 0.184 4.354 4.170 -0.000 0.000 0.300 195 I C 0.307 176.492 176.117 0.112 0.000 1.260 195 I CA 0.252 61.603 61.300 0.085 0.000 1.365 195 I CB 0.570 38.595 38.000 0.041 0.000 1.077 195 I HN 0.379 nan 8.210 nan 0.000 0.439 196 Q N 2.464 122.360 119.800 0.160 0.000 2.331 196 Q HA 0.294 4.634 4.340 -0.000 0.000 0.249 196 Q C -1.376 174.659 176.000 0.059 0.000 0.913 196 Q CA -0.554 55.311 55.803 0.102 0.000 0.874 196 Q CB 2.311 31.086 28.738 0.061 0.000 1.384 196 Q HN 0.263 nan 8.270 nan 0.000 0.427 197 K N 3.503 123.862 120.400 -0.069 0.000 2.227 197 K HA 0.349 4.669 4.320 -0.000 0.000 0.280 197 K C -0.827 175.652 176.600 -0.201 0.000 1.041 197 K CA 0.099 56.169 56.287 -0.361 0.000 0.905 197 K CB 0.874 33.071 32.500 -0.504 0.000 1.068 197 K HN 0.547 nan 8.250 nan 0.000 0.470 198 E N 1.541 121.628 120.200 -0.187 0.000 2.433 198 E HA 0.177 4.527 4.350 -0.000 0.000 0.273 198 E C -1.237 175.304 176.600 -0.098 0.000 0.950 198 E CA -1.007 55.330 56.400 -0.105 0.000 0.796 198 E CB 2.075 31.742 29.700 -0.055 0.000 1.330 198 E HN 0.375 nan 8.360 nan 0.000 0.455 199 S N 1.022 116.686 115.700 -0.061 0.000 2.489 199 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 199 S C -0.222 174.371 174.600 -0.011 0.000 1.230 199 S CA -0.493 57.683 58.200 -0.040 0.000 1.053 199 S CB 0.056 63.234 63.200 -0.036 0.000 0.955 199 S HN 0.221 nan 8.310 nan 0.000 0.488 200 L N 5.404 126.636 121.223 0.015 0.000 2.375 200 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 200 L C 0.693 177.632 176.870 0.114 0.000 1.107 200 L CA -0.737 54.141 54.840 0.062 0.000 0.806 200 L CB 0.799 42.912 42.059 0.090 0.000 1.146 200 L HN 0.620 nan 8.230 nan 0.000 0.447 201 I N -0.897 119.768 120.570 0.158 0.000 2.779 201 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 201 I C 0.638 176.942 176.117 0.312 0.000 1.134 201 I CA -0.531 60.876 61.300 0.177 0.000 1.398 201 I CB 1.140 39.233 38.000 0.154 0.000 1.404 201 I HN 0.674 nan 8.210 nan 0.000 0.587 202 T N 1.828 116.475 114.554 0.155 0.000 2.813 202 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 202 T C 0.268 174.883 174.700 -0.142 0.000 1.036 202 T CA -0.578 61.570 62.100 0.079 0.000 1.044 202 T CB 0.802 69.663 68.868 -0.012 0.000 0.993 202 T HN 0.750 nan 8.240 nan 0.000 0.535 206 A N 1.588 124.353 122.820 -0.091 0.000 1.892 206 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 206 A C 2.299 179.847 177.584 -0.061 0.000 1.188 206 A CA 2.317 54.331 52.037 -0.037 0.000 0.631 206 A CB -0.771 18.179 19.000 -0.083 0.000 0.822 206 A HN 0.182 nan 8.150 nan 0.000 0.447 207 V N -0.188 119.655 119.914 -0.118 0.000 2.307 207 V HA -0.258 3.861 4.120 -0.000 0.000 0.245 207 V C 2.391 178.446 176.094 -0.066 0.000 1.045 207 V CA 2.265 64.505 62.300 -0.101 0.000 1.024 207 V CB -0.892 30.849 31.823 -0.138 0.000 0.651 207 V HN 0.656 nan 8.190 nan 0.000 0.449 208 E N -0.180 119.969 120.200 -0.084 0.000 2.130 208 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 208 E C 2.112 178.759 176.600 0.077 0.000 0.998 208 E CA 1.438 57.829 56.400 -0.014 0.000 0.806 208 E CB -0.262 29.403 29.700 -0.059 0.000 0.738 208 E HN 0.386 nan 8.360 nan 0.000 0.459 209 L N 0.834 122.080 121.223 0.038 0.000 2.083 209 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 209 L C 1.988 178.902 176.870 0.072 0.000 1.083 209 L CA 1.446 56.338 54.840 0.087 0.000 0.752 209 L CB -0.227 41.863 42.059 0.051 0.000 0.899 209 L HN 0.143 nan 8.230 nan 0.000 0.433 210 L N -2.210 118.997 121.223 -0.027 0.000 1.976 210 L HA -0.272 4.068 4.340 -0.000 0.000 0.209 210 L C 2.486 179.299 176.870 -0.094 0.000 1.071 210 L CA 1.695 56.438 54.840 -0.161 0.000 0.746 210 L CB -0.821 41.054 42.059 -0.306 0.000 0.890 210 L HN 0.298 nan 8.230 nan 0.000 0.432 211 Y N -0.289 119.944 120.300 -0.112 0.000 2.151 211 Y HA -0.392 4.158 4.550 -0.000 0.000 0.284 211 Y C 2.633 178.516 175.900 -0.027 0.000 1.166 211 Y CA 1.892 59.949 58.100 -0.072 0.000 1.163 211 Y CB -0.640 37.797 38.460 -0.038 0.000 0.974 211 Y HN 0.223 nan 8.280 nan 0.000 0.511 212 Y N 1.149 121.402 120.300 -0.078 0.000 2.165 212 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 212 Y C 1.896 177.687 175.900 -0.181 0.000 1.155 212 Y CA 2.257 60.278 58.100 -0.132 0.000 1.164 212 Y CB -0.624 37.813 38.460 -0.039 0.000 0.978 212 Y HN 0.285 nan 8.280 nan 0.000 0.513 213 Q N 0.314 119.906 119.800 -0.346 0.000 2.373 213 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 213 Q C 0.125 175.928 176.000 -0.330 0.000 0.942 213 Q CA 0.575 56.136 55.803 -0.403 0.000 0.953 213 Q CB -0.136 28.480 28.738 -0.202 0.000 1.022 213 Q HN 0.559 nan 8.270 nan 0.000 0.502 214 N N 0.140 118.618 118.700 -0.371 0.000 2.818 214 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 214 N C 0.231 175.608 175.510 -0.222 0.000 1.108 214 N CA 0.498 53.355 53.050 -0.322 0.000 0.745 214 N CB -0.566 37.765 38.487 -0.260 0.000 1.104 214 N HN 0.202 nan 8.380 nan 0.000 0.557 215 Q N -0.473 119.187 119.800 -0.234 0.000 2.356 215 Q HA 0.285 4.625 4.340 -0.000 0.000 0.205 215 Q C 0.147 176.036 176.000 -0.185 0.000 0.901 215 Q CA 0.431 56.101 55.803 -0.222 0.000 0.938 215 Q CB 0.675 29.123 28.738 -0.483 0.000 1.081 215 Q HN 0.521 nan 8.270 nan 0.000 0.517 216 L N 1.450 122.607 121.223 -0.110 0.000 2.313 216 L HA 0.394 4.734 4.340 -0.000 0.000 0.283 216 L C 0.020 176.902 176.870 0.018 0.000 1.013 216 L CA -0.741 54.087 54.840 -0.019 0.000 0.816 216 L CB 1.351 43.479 42.059 0.114 0.000 1.236 216 L HN -0.260 nan 8.230 nan 0.000 0.419 217 K N 1.383 121.755 120.400 -0.045 0.000 2.140 217 K HA 0.239 4.559 4.320 -0.000 0.000 0.237 217 K C 0.081 176.742 176.600 0.102 0.000 1.045 217 K CA -0.460 55.839 56.287 0.020 0.000 0.896 217 K CB 0.476 32.980 32.500 0.008 0.000 1.122 217 K HN 0.409 nan 8.250 nan 0.000 0.503 218 E N 0.177 120.450 120.200 0.122 0.000 2.408 218 E HA -0.049 4.301 4.350 -0.000 0.000 0.259 218 E C -0.521 176.192 176.600 0.189 0.000 1.110 218 E CA 0.284 56.742 56.400 0.096 0.000 0.929 218 E CB 0.041 29.799 29.700 0.098 0.000 0.971 218 E HN 0.421 nan 8.360 nan 0.000 0.438 219 Y N -0.941 119.413 120.300 0.091 0.000 3.978 219 Y HA -0.295 4.255 4.550 -0.000 0.000 0.219 219 Y C 0.386 176.339 175.900 0.087 0.000 1.153 219 Y CA 0.554 58.695 58.100 0.069 0.000 1.718 219 Y CB -2.062 36.397 38.460 -0.001 0.000 1.541 219 Y HN 0.342 nan 8.280 nan 0.000 0.640 220 S N -1.469 114.350 115.700 0.198 0.000 2.617 220 S HA 0.817 5.287 4.470 -0.000 0.000 0.283 220 S C 0.089 174.770 174.600 0.135 0.000 1.189 220 S CA -0.518 57.797 58.200 0.193 0.000 1.036 220 S CB 2.641 65.949 63.200 0.181 0.000 1.014 220 S HN 0.147 nan 8.310 nan 0.000 0.522 221 T N 1.513 116.145 114.554 0.130 0.000 2.863 221 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 221 T C -0.704 174.055 174.700 0.097 0.000 1.009 221 T CA -0.618 61.535 62.100 0.089 0.000 0.989 221 T CB 1.479 70.385 68.868 0.064 0.000 1.004 221 T HN 0.551 nan 8.240 nan 0.000 0.455 222 V N 4.196 124.166 119.914 0.093 0.000 2.364 222 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 222 V C 1.089 177.230 176.094 0.078 0.000 1.036 222 V CA -0.427 61.930 62.300 0.095 0.000 0.880 222 V CB 1.270 33.155 31.823 0.103 0.000 0.991 222 V HN 0.754 nan 8.190 nan 0.000 0.460 223 K N 2.395 122.839 120.400 0.073 0.000 2.202 223 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 223 K C 0.806 177.455 176.600 0.083 0.000 1.051 223 K CA 0.787 57.114 56.287 0.067 0.000 0.977 223 K CB 0.627 33.160 32.500 0.055 0.000 0.792 223 K HN 0.804 nan 8.250 nan 0.000 0.469 224 S N -1.726 114.036 115.700 0.104 0.000 2.607 224 S HA 0.401 4.871 4.470 -0.000 0.000 0.273 224 S C -0.954 173.732 174.600 0.143 0.000 1.148 224 S CA -0.967 57.313 58.200 0.132 0.000 0.833 224 S CB 2.059 65.362 63.200 0.172 0.000 1.130 224 S HN 0.122 nan 8.310 nan 0.000 0.470 225 C N 2.542 121.939 119.300 0.161 0.000 3.384 225 C HA 0.549 5.009 4.460 -0.000 0.000 0.294 225 C C -1.115 174.080 174.990 0.342 0.000 1.062 225 C CA -0.492 58.620 59.018 0.157 0.000 1.325 225 C CB -0.732 26.970 27.740 -0.063 0.000 1.793 225 C HN 0.808 nan 8.230 nan 0.000 0.563 226 K N 2.460 123.153 120.400 0.488 0.000 2.123 226 K HA 0.450 4.770 4.320 -0.000 0.000 0.259 226 K C -0.710 176.335 176.600 0.741 0.000 0.960 226 K CA -0.388 56.269 56.287 0.616 0.000 0.872 226 K CB 2.051 34.895 32.500 0.575 0.000 1.079 226 K HN 0.565 nan 8.250 nan 0.000 0.440 227 F N 0.529 120.775 119.950 0.493 0.000 2.384 227 F HA 0.502 5.029 4.527 -0.000 0.000 0.338 227 F C 0.612 176.498 175.800 0.145 0.000 1.103 227 F CA 0.677 58.710 58.000 0.055 0.000 1.157 227 F CB 1.120 39.955 39.000 -0.275 0.000 1.167 227 F HN 0.672 nan 8.300 nan 0.000 0.529 228 G N 3.155 111.649 108.800 -0.510 0.000 2.588 228 G HA2 0.401 4.361 3.960 -0.000 0.000 0.281 228 G HA3 0.401 4.361 3.960 -0.000 0.000 0.281 228 G C -2.272 172.238 174.900 -0.650 0.000 1.223 228 G CA -0.614 44.367 45.100 -0.200 0.000 0.871 228 G HN 0.498 nan 8.290 nan 0.000 0.492 229 Y N -1.288 118.929 120.300 -0.138 0.000 2.581 229 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 229 Y C 0.037 175.910 175.900 -0.046 0.000 1.036 229 Y CA -0.784 57.240 58.100 -0.127 0.000 1.042 229 Y CB 2.571 40.967 38.460 -0.106 0.000 1.289 229 Y HN 0.720 nan 8.280 nan 0.000 0.471 230 V N -1.191 118.769 119.914 0.077 0.000 2.971 230 V HA 0.948 5.068 4.120 -0.000 0.000 0.309 230 V C -0.616 175.469 176.094 -0.014 0.000 1.130 230 V CA -1.500 60.811 62.300 0.019 0.000 0.964 230 V CB 1.366 33.192 31.823 0.005 0.000 1.029 230 V HN 1.030 nan 8.190 nan 0.000 0.427 231 A N 1.921 124.713 122.820 -0.048 0.000 2.451 231 A HA 0.398 4.718 4.320 -0.000 0.000 0.266 231 A C 0.784 178.335 177.584 -0.055 0.000 1.119 231 A CA 0.253 52.242 52.037 -0.078 0.000 0.786 231 A CB 0.605 19.555 19.000 -0.083 0.000 1.061 231 A HN 1.067 nan 8.150 nan 0.000 0.503 232 Q N 1.393 121.136 119.800 -0.095 0.000 2.134 232 Q HA 0.150 4.490 4.340 -0.000 0.000 0.195 232 Q C -0.530 175.566 176.000 0.159 0.000 0.958 232 Q CA 1.359 57.174 55.803 0.021 0.000 0.840 232 Q CB 0.152 28.907 28.738 0.029 0.000 0.918 232 Q HN 0.922 nan 8.270 nan 0.000 0.467 233 Y N -3.586 116.703 120.300 -0.018 0.000 2.677 233 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 233 Y C -3.003 172.881 175.900 -0.026 0.000 1.196 233 Y CA -2.812 55.277 58.100 -0.019 0.000 1.059 233 Y CB 0.488 38.940 38.460 -0.014 0.000 1.315 233 Y HN -0.148 nan 8.280 nan 0.000 0.455 234 P HA 0.623 nan 4.420 nan 0.000 0.283 234 P C -1.371 175.989 177.300 0.099 0.000 1.278 234 P CA -0.671 62.452 63.100 0.038 0.000 0.834 234 P CB 2.188 33.907 31.700 0.031 0.000 1.150 235 L N 0.331 121.570 121.223 0.026 0.000 2.611 235 L HA 0.236 4.576 4.340 -0.000 0.000 0.263 235 L C 0.452 177.319 176.870 -0.004 0.000 0.969 235 L CA -0.440 54.421 54.840 0.036 0.000 0.894 235 L CB 1.426 43.511 42.059 0.043 0.000 1.229 235 L HN 0.517 nan 8.230 nan 0.000 0.416 236 T N 0.183 114.737 114.554 0.000 0.000 11.819 236 T HA -0.423 3.927 4.350 -0.000 0.000 0.359 236 T C 1.386 176.068 174.700 -0.030 0.000 1.503 236 T CA 2.046 64.138 62.100 -0.013 0.000 2.035 236 T CB -0.862 67.996 68.868 -0.017 0.000 2.410 236 T HN 0.734 nan 8.240 nan 0.000 0.441 237 S N 1.065 116.739 115.700 -0.044 0.000 2.423 237 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 237 S C 0.852 175.400 174.600 -0.086 0.000 1.014 237 S CA 1.631 59.792 58.200 -0.064 0.000 0.965 237 S CB -0.472 62.685 63.200 -0.072 0.000 0.785 237 S HN 0.683 nan 8.310 nan 0.000 0.495 238 T N 3.080 117.583 114.554 -0.086 0.000 2.889 238 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 238 T C -0.575 174.047 174.700 -0.130 0.000 0.995 238 T CA -0.406 61.622 62.100 -0.120 0.000 1.092 238 T CB 1.284 70.087 68.868 -0.108 0.000 0.954 238 T HN 0.251 nan 8.240 nan 0.000 0.506 239 Q N 1.694 121.387 119.800 -0.178 0.000 2.266 239 Q HA 0.519 4.859 4.340 -0.000 0.000 0.261 239 Q C -0.889 174.951 176.000 -0.266 0.000 0.985 239 Q CA -0.616 55.065 55.803 -0.202 0.000 0.873 239 Q CB 2.374 31.004 28.738 -0.181 0.000 1.306 239 Q HN 0.387 nan 8.270 nan 0.000 0.447 240 V N 4.019 123.707 119.914 -0.377 0.000 2.357 240 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 240 V C -0.041 175.844 176.094 -0.348 0.000 1.018 240 V CA -0.522 61.508 62.300 -0.449 0.000 0.841 240 V CB 1.178 32.486 31.823 -0.859 0.000 0.991 240 V HN 0.532 nan 8.190 nan 0.000 0.437 241 L N 3.951 125.054 121.223 -0.200 0.000 2.334 241 L HA 0.951 5.291 4.340 -0.000 0.000 0.272 241 L C 0.163 177.036 176.870 0.004 0.000 1.020 241 L CA -0.634 54.158 54.840 -0.080 0.000 0.812 241 L CB 1.857 43.889 42.059 -0.044 0.000 1.264 241 L HN 0.687 nan 8.230 nan 0.000 0.439 242 A N 2.631 125.473 122.820 0.037 0.000 2.414 242 A HA 0.837 5.157 4.320 -0.000 0.000 0.306 242 A C -2.703 174.789 177.584 -0.152 0.000 1.054 242 A CA -1.602 50.429 52.037 -0.009 0.000 0.724 242 A CB 1.633 20.614 19.000 -0.031 0.000 1.267 242 A HN 0.393 nan 8.150 nan 0.000 0.418 243 P HA 0.391 nan 4.420 nan 0.000 0.276 243 P C -0.439 176.427 177.300 -0.723 0.000 1.230 243 P CA 0.083 62.665 63.100 -0.864 0.000 0.776 243 P CB 1.116 32.452 31.700 -0.608 0.000 0.888 244 V N -0.447 118.901 119.914 -0.944 0.000 3.087 244 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 244 V C -1.428 174.280 176.094 -0.643 0.000 1.187 244 V CA -1.222 60.739 62.300 -0.565 0.000 0.999 244 V CB 1.890 33.567 31.823 -0.244 0.000 1.049 244 V HN 0.431 nan 8.190 nan 0.000 0.431 245 W N 1.512 122.715 121.300 -0.162 0.000 2.390 245 W HA 0.697 5.357 4.660 0.000 0.000 0.312 245 W C 0.555 177.062 176.519 -0.020 0.000 1.123 245 W CA -0.540 56.776 57.345 -0.048 0.000 1.202 245 W CB 1.510 30.978 29.460 0.014 0.000 1.251 245 W HN 0.477 nan 8.180 nan 0.000 0.511 246 R N 4.286 124.959 120.500 0.289 0.000 2.229 246 R HA 0.456 4.796 4.340 -0.000 0.000 0.332 246 R C -0.866 175.575 176.300 0.234 0.000 0.989 246 R CA -0.555 55.618 56.100 0.122 0.000 0.842 246 R CB 0.559 30.739 30.300 -0.199 0.000 1.119 246 R HN 0.558 nan 8.270 nan 0.000 0.456 247 I N 2.901 123.618 120.570 0.246 0.000 2.354 247 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 247 I C 0.110 176.371 176.117 0.240 0.000 0.989 247 I CA -0.485 60.953 61.300 0.230 0.000 1.188 247 I CB 2.156 40.276 38.000 0.201 0.000 1.342 247 I HN 0.363 nan 8.210 nan 0.000 0.457 248 T N 5.933 120.585 114.554 0.164 0.000 2.767 248 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 248 T C -0.285 174.437 174.700 0.036 0.000 0.973 248 T CA -0.393 61.724 62.100 0.027 0.000 0.996 248 T CB 1.500 70.392 68.868 0.040 0.000 0.927 248 T HN 0.211 nan 8.240 nan 0.000 0.456 249 V N 4.670 124.587 119.914 0.005 0.000 2.443 249 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 249 V C -0.085 176.095 176.094 0.144 0.000 1.021 249 V CA -1.034 61.340 62.300 0.123 0.000 0.848 249 V CB 1.616 33.587 31.823 0.246 0.000 0.998 249 V HN 0.948 nan 8.190 nan 0.000 0.424 250 E N 5.897 126.175 120.200 0.131 0.000 2.175 250 E HA 0.733 5.083 4.350 -0.000 0.000 0.278 250 E C -1.066 175.666 176.600 0.221 0.000 0.969 250 E CA -0.581 55.883 56.400 0.106 0.000 0.796 250 E CB 1.874 31.586 29.700 0.020 0.000 1.104 250 E HN 0.730 nan 8.360 nan 0.000 0.395 251 Y N -0.360 119.952 120.300 0.019 0.000 2.788 251 Y HA 0.556 5.106 4.550 -0.000 0.000 0.335 251 Y C -1.160 174.756 175.900 0.027 0.000 1.287 251 Y CA -1.275 56.851 58.100 0.043 0.000 1.068 251 Y CB 1.092 39.593 38.460 0.068 0.000 1.340 251 Y HN 0.474 nan 8.280 nan 0.000 0.449 262 V N 2.312 122.009 119.914 -0.362 0.000 2.997 262 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 262 V C 0.208 176.121 176.094 -0.302 0.000 1.066 262 V CA -0.912 61.179 62.300 -0.349 0.000 1.039 262 V CB 1.726 33.257 31.823 -0.486 0.000 1.081 262 V HN 0.678 nan 8.190 nan 0.000 0.467 263 Q N 1.029 120.720 119.800 -0.182 0.000 2.309 263 Q HA 0.571 4.911 4.340 -0.000 0.000 0.264 263 Q C -1.042 174.842 176.000 -0.194 0.000 1.008 263 Q CA -0.513 55.175 55.803 -0.191 0.000 0.853 263 Q CB 2.830 31.420 28.738 -0.247 0.000 1.314 263 Q HN 0.703 nan 8.270 nan 0.000 0.448 264 E N 1.244 121.311 120.200 -0.222 0.000 2.266 264 E HA 0.412 4.762 4.350 -0.000 0.000 0.268 264 E C -1.589 174.673 176.600 -0.565 0.000 0.879 264 E CA -0.559 55.681 56.400 -0.266 0.000 0.762 264 E CB 1.607 31.263 29.700 -0.072 0.000 1.199 264 E HN 0.414 nan 8.360 nan 0.000 0.422 265 Y N 1.368 121.485 120.300 -0.306 0.000 2.364 265 Y HA 0.470 5.020 4.550 0.000 0.000 0.340 265 Y C -0.672 174.982 175.900 -0.411 0.000 0.975 265 Y CA -0.690 57.286 58.100 -0.206 0.000 1.089 265 Y CB 1.193 39.612 38.460 -0.069 0.000 1.192 265 Y HN 0.372 nan 8.280 nan 0.000 0.454 266 F N 1.064 121.108 119.950 0.157 0.000 2.539 266 F HA 0.405 4.932 4.527 0.000 0.000 0.318 266 F C -0.330 175.507 175.800 0.061 0.000 1.135 266 F CA -1.085 56.969 58.000 0.090 0.000 0.915 266 F CB 2.232 41.270 39.000 0.064 0.000 1.176 266 F HN 0.367 nan 8.300 nan 0.000 0.440 267 T N 0.811 115.490 114.554 0.209 0.000 2.753 267 T HA 0.621 4.971 4.350 -0.000 0.000 0.297 267 T C -0.582 174.193 174.700 0.124 0.000 0.981 267 T CA -0.698 61.462 62.100 0.099 0.000 0.956 267 T CB 0.749 69.620 68.868 0.005 0.000 0.936 267 T HN 0.251 nan 8.240 nan 0.000 0.463 268 V N 4.777 124.773 119.914 0.137 0.000 2.370 268 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 268 V C 0.869 177.010 176.094 0.079 0.000 1.023 268 V CA -1.133 61.242 62.300 0.124 0.000 0.857 268 V CB 1.141 33.060 31.823 0.160 0.000 0.985 268 V HN 1.000 nan 8.190 nan 0.000 0.443 269 N N 3.428 122.151 118.700 0.037 0.000 2.412 269 N HA 0.055 4.795 4.740 -0.000 0.000 0.258 269 N C 0.945 176.451 175.510 -0.007 0.000 1.236 269 N CA 0.454 53.493 53.050 -0.018 0.000 0.882 269 N CB 1.291 39.778 38.487 0.001 0.000 1.066 269 N HN 0.810 nan 8.380 nan 0.000 0.465 270 A N 4.884 127.635 122.820 -0.115 0.000 2.147 270 A HA 0.167 4.487 4.320 -0.000 0.000 0.211 270 A C 0.974 178.544 177.584 -0.022 0.000 1.160 270 A CA -0.062 51.917 52.037 -0.098 0.000 0.781 270 A CB 0.107 18.852 19.000 -0.425 0.000 0.842 270 A HN 0.648 nan 8.150 nan 0.000 0.475 271 L N -0.241 120.959 121.223 -0.038 0.000 2.467 271 L HA 0.134 4.474 4.340 -0.000 0.000 0.270 271 L C 1.298 178.171 176.870 0.005 0.000 1.205 271 L CA 0.059 54.891 54.840 -0.014 0.000 0.828 271 L CB 0.661 42.712 42.059 -0.014 0.000 1.101 271 L HN 0.417 nan 8.230 nan 0.000 0.479 272 E N 0.103 120.304 120.200 0.001 0.000 2.526 272 E HA 0.006 4.356 4.350 -0.000 0.000 0.208 272 E C 0.179 176.774 176.600 -0.009 0.000 0.997 272 E CA -0.109 56.290 56.400 -0.002 0.000 0.961 272 E CB 0.539 30.234 29.700 -0.008 0.000 1.030 272 E HN 0.675 nan 8.360 nan 0.000 0.483 273 S N 0.465 116.161 115.700 -0.006 0.000 2.711 273 S HA -0.027 4.443 4.470 -0.000 0.000 0.335 273 S C 0.864 175.462 174.600 -0.003 0.000 1.175 273 S CA 0.375 58.572 58.200 -0.006 0.000 1.372 273 S CB 0.298 63.497 63.200 -0.002 0.000 1.337 273 S HN 0.257 nan 8.310 nan 0.000 0.572 274 T N 0.952 115.501 114.554 -0.007 0.000 3.019 274 T HA 0.364 4.714 4.350 -0.000 0.000 0.247 274 T C 0.554 175.250 174.700 -0.006 0.000 0.992 274 T CA -0.209 61.888 62.100 -0.005 0.000 1.036 274 T CB -0.279 68.585 68.868 -0.007 0.000 1.063 274 T HN 0.579 nan 8.240 nan 0.000 0.476 275 I N 2.519 123.083 120.570 -0.010 0.000 2.392 275 I HA 0.470 4.639 4.170 -0.000 0.000 0.295 275 I C -0.410 175.703 176.117 -0.008 0.000 0.985 275 I CA -1.070 60.225 61.300 -0.008 0.000 1.221 275 I CB 1.693 39.688 38.000 -0.008 0.000 1.366 275 I HN 0.146 nan 8.210 nan 0.000 0.467 276 L N 3.576 124.795 121.223 -0.005 0.000 2.260 276 L HA 0.526 4.866 4.340 -0.000 0.000 0.265 276 L C -0.624 176.243 176.870 -0.004 0.000 1.015 276 L CA -0.955 53.882 54.840 -0.005 0.000 0.826 276 L CB 1.394 43.451 42.059 -0.003 0.000 1.373 276 L HN 0.432 nan 8.230 nan 0.000 0.450 277 D N 0.796 121.194 120.400 -0.003 0.000 2.359 277 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 277 D C -1.036 175.263 176.300 -0.002 0.000 1.118 277 D CA -0.002 53.996 54.000 -0.003 0.000 0.844 277 D CB 1.079 41.877 40.800 -0.003 0.000 1.059 277 D HN 0.444 nan 8.370 nan 0.000 0.493 278 T N 2.659 117.212 114.554 -0.001 0.000 2.856 278 T HA 0.238 4.588 4.350 -0.000 0.000 0.283 278 T C -0.305 174.394 174.700 -0.000 0.000 1.008 278 T CA -0.978 61.121 62.100 -0.001 0.000 0.997 278 T CB 1.235 70.102 68.868 -0.001 0.000 0.992 278 T HN 0.197 nan 8.240 nan 0.000 0.454 279 D N 3.923 124.323 120.400 -0.000 0.000 2.426 279 D HA 0.041 4.681 4.640 -0.000 0.000 0.261 279 D C 0.810 177.110 176.300 0.000 0.000 1.245 279 D CA 1.067 55.067 54.000 0.000 0.000 0.917 279 D CB 0.278 41.078 40.800 0.000 0.000 1.123 279 D HN 0.404 nan 8.370 nan 0.000 0.508 280 Q N 0.000 119.800 119.800 0.000 0.000 2.315 280 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 280 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 280 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 280 Q HN 0.000 nan 8.270 nan 0.000 0.481