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 1vky_1_B DATA FIRST_RESID 4 DATA SEQUENCE SEFDYELPPE LIAQEPVEPR DASRLMVLHR KTQRIEHRIF REIIEYLEPG DATA SEQUENCE DLLVLNVSKV IPARLYARKX XGASIEILLI ERLEEGIWKC LVRPGQKVKK DATA SEQUENCE GTELVIDEDL SAVCLGRGED GTRILKFQPQ DDRLIFEKGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX TAGLHFTPEL IEKLKKKGVQ FAEVVLHVGI DATA SEQUENCE XXXXXXXXXX XXXXXXHEEF YQVPKETVRK LRETRERGNR IVAVGTTTVR DATA SEQUENCE TLETIARLPE QEEYVGKTDL FIYPPFEFKL VDALVTNFHL PRSTLLMLVA DATA SEQUENCE AFAGKDFVME AYREAVKRRY RFFSFGDAML IL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.619 174.600 0.032 0.000 1.055 4 S CA 0.000 58.258 58.200 0.097 0.000 1.107 4 S CB 0.000 63.299 63.200 0.166 0.000 0.593 5 E N 1.885 122.059 120.200 -0.042 0.000 2.333 5 E HA -0.054 4.297 4.350 0.001 0.000 0.198 5 E C 0.096 176.389 176.600 -0.511 0.000 1.007 5 E CA 1.154 57.368 56.400 -0.311 0.000 0.845 5 E CB -0.034 29.366 29.700 -0.501 0.000 0.766 5 E HN 0.664 nan 8.360 nan 0.000 0.507 6 F N 0.074 120.065 119.950 0.067 0.000 2.639 6 F HA 0.167 4.695 4.527 0.001 0.000 0.302 6 F C 0.594 176.473 175.800 0.131 0.000 1.097 6 F CA -0.602 57.441 58.000 0.072 0.000 1.294 6 F CB 0.500 39.537 39.000 0.061 0.000 1.027 6 F HN -0.240 nan 8.300 nan 0.000 0.550 7 D N 0.628 121.144 120.400 0.194 0.000 2.304 7 D HA 0.270 4.911 4.640 0.001 0.000 0.247 7 D C -0.593 175.832 176.300 0.208 0.000 1.089 7 D CA 0.250 54.330 54.000 0.134 0.000 0.910 7 D CB 0.697 41.535 40.800 0.062 0.000 1.199 7 D HN 0.214 nan 8.370 nan 0.000 0.426 8 Y N -2.318 118.010 120.300 0.048 0.000 2.656 8 Y HA 0.603 5.153 4.550 0.001 0.000 0.334 8 Y C -0.789 175.126 175.900 0.025 0.000 1.179 8 Y CA -1.250 56.877 58.100 0.045 0.000 1.050 8 Y CB 0.303 38.814 38.460 0.086 0.000 1.308 8 Y HN 0.229 nan 8.280 nan 0.000 0.456 9 E N 1.902 122.149 120.200 0.079 0.000 2.089 9 E HA 0.549 4.900 4.350 0.001 0.000 0.284 9 E C -1.882 174.681 176.600 -0.062 0.000 1.023 9 E CA -0.688 55.681 56.400 -0.052 0.000 0.819 9 E CB 1.323 31.029 29.700 0.010 0.000 1.076 9 E HN 0.713 nan 8.360 nan 0.000 0.396 10 L N 4.775 125.847 121.223 -0.253 0.000 2.295 10 L HA 0.509 4.849 4.340 0.001 0.000 0.281 10 L C -2.639 174.108 176.870 -0.205 0.000 1.018 10 L CA -2.530 52.143 54.840 -0.278 0.000 0.841 10 L CB 1.652 43.438 42.059 -0.454 0.000 1.218 10 L HN 0.278 nan 8.230 nan 0.000 0.424 11 P HA 0.183 nan 4.420 nan 0.000 0.263 11 P C -2.105 175.132 177.300 -0.104 0.000 1.195 11 P CA -0.935 62.106 63.100 -0.097 0.000 0.762 11 P CB 0.129 31.794 31.700 -0.059 0.000 0.799 12 P HA -0.181 nan 4.420 nan 0.000 0.220 12 P C 1.100 178.382 177.300 -0.031 0.000 1.148 12 P CA 1.280 64.340 63.100 -0.066 0.000 0.803 12 P CB 0.037 31.706 31.700 -0.052 0.000 0.782 13 E N 0.684 120.872 120.200 -0.019 0.000 2.338 13 E HA -0.110 4.240 4.350 0.001 0.000 0.197 13 E C 1.778 178.398 176.600 0.033 0.000 1.007 13 E CA 0.709 57.114 56.400 0.008 0.000 0.849 13 E CB -1.080 28.624 29.700 0.006 0.000 0.774 13 E HN 0.333 nan 8.360 nan 0.000 0.506 14 L N 0.800 122.037 121.223 0.023 0.000 2.554 14 L HA 0.206 4.547 4.340 0.001 0.000 0.226 14 L C 1.188 178.168 176.870 0.182 0.000 1.137 14 L CA 0.015 54.912 54.840 0.095 0.000 0.863 14 L CB -0.123 41.967 42.059 0.051 0.000 0.985 14 L HN -0.013 nan 8.230 nan 0.000 0.451 15 I N 1.397 122.041 120.570 0.124 0.000 2.406 15 I HA 0.100 4.270 4.170 0.001 0.000 0.293 15 I C 0.859 177.111 176.117 0.225 0.000 1.101 15 I CA -0.324 61.098 61.300 0.205 0.000 1.334 15 I CB 0.658 38.719 38.000 0.102 0.000 1.421 15 I HN 0.008 nan 8.210 nan 0.000 0.513 16 A N 6.305 129.299 122.820 0.290 0.000 2.477 16 A HA 0.157 4.477 4.320 0.001 0.000 0.246 16 A C 0.879 178.645 177.584 0.305 0.000 1.078 16 A CA -0.054 52.137 52.037 0.258 0.000 0.770 16 A CB 0.376 19.536 19.000 0.267 0.000 1.011 16 A HN 0.839 nan 8.150 nan 0.000 0.494 17 Q N 0.280 120.181 119.800 0.168 0.000 2.396 17 Q HA 0.079 4.420 4.340 0.001 0.000 0.209 17 Q C -0.171 175.743 176.000 -0.144 0.000 0.906 17 Q CA 0.852 56.703 55.803 0.079 0.000 0.927 17 Q CB 0.350 29.107 28.738 0.031 0.000 1.069 17 Q HN 0.953 nan 8.270 nan 0.000 0.523 18 E N 0.659 120.804 120.200 -0.093 0.000 2.390 18 E HA 0.441 4.791 4.350 0.001 0.000 0.277 18 E C -2.910 173.680 176.600 -0.016 0.000 0.939 18 E CA -2.354 53.911 56.400 -0.225 0.000 0.769 18 E CB 1.820 31.418 29.700 -0.170 0.000 1.251 18 E HN -0.244 nan 8.360 nan 0.000 0.450 19 P HA 0.097 nan 4.420 nan 0.000 0.276 19 P C -0.004 177.306 177.300 0.017 0.000 1.244 19 P CA -0.504 62.639 63.100 0.072 0.000 0.801 19 P CB 0.838 32.585 31.700 0.079 0.000 1.006 20 V N 1.526 121.454 119.914 0.024 0.000 2.963 20 V HA 0.084 4.205 4.120 0.001 0.000 0.306 20 V C 0.704 176.796 176.094 -0.003 0.000 1.077 20 V CA 0.602 62.908 62.300 0.010 0.000 1.124 20 V CB 0.154 31.989 31.823 0.019 0.000 0.987 20 V HN 0.592 nan 8.190 nan 0.000 0.487 21 E N 4.208 124.405 120.200 -0.004 0.000 2.224 21 E HA 0.541 4.892 4.350 0.001 0.000 0.265 21 E C -2.348 174.253 176.600 0.001 0.000 0.878 21 E CA -1.628 54.769 56.400 -0.006 0.000 0.759 21 E CB 1.467 31.160 29.700 -0.011 0.000 1.164 21 E HN 0.565 nan 8.360 nan 0.000 0.414 22 P HA 0.194 nan 4.420 nan 0.000 0.272 22 P C 0.248 177.550 177.300 0.003 0.000 1.240 22 P CA -0.449 62.655 63.100 0.007 0.000 0.791 22 P CB 0.883 32.594 31.700 0.019 0.000 0.978 23 R N 1.092 121.583 120.500 -0.015 0.000 2.152 23 R HA -0.094 4.247 4.340 0.001 0.000 0.232 23 R C 0.872 177.149 176.300 -0.039 0.000 1.117 23 R CA 1.448 57.516 56.100 -0.054 0.000 0.981 23 R CB -0.868 29.368 30.300 -0.107 0.000 0.870 23 R HN 0.652 nan 8.270 nan 0.000 0.451 24 D N -0.807 119.602 120.400 0.015 0.000 2.336 24 D HA 0.072 4.712 4.640 0.001 0.000 0.228 24 D C 0.800 177.181 176.300 0.136 0.000 1.120 24 D CA 0.147 54.210 54.000 0.105 0.000 0.839 24 D CB 0.156 41.067 40.800 0.186 0.000 0.932 24 D HN 0.046 nan 8.370 nan 0.000 0.509 25 A N 0.179 123.046 122.820 0.079 0.000 2.387 25 A HA 0.270 4.591 4.320 0.001 0.000 0.234 25 A C 1.145 178.764 177.584 0.057 0.000 1.253 25 A CA -0.184 51.890 52.037 0.062 0.000 0.894 25 A CB -0.345 18.675 19.000 0.034 0.000 0.963 25 A HN 0.269 nan 8.150 nan 0.000 0.508 26 S N 0.096 115.847 115.700 0.085 0.000 2.589 26 S HA 0.358 4.829 4.470 0.001 0.000 0.265 26 S C 0.232 174.869 174.600 0.062 0.000 1.342 26 S CA -0.446 57.800 58.200 0.077 0.000 1.005 26 S CB 0.433 63.725 63.200 0.153 0.000 0.909 26 S HN 0.487 nan 8.310 nan 0.000 0.555 27 R N -0.020 120.475 120.500 -0.008 0.000 2.641 27 R HA 0.501 4.842 4.340 0.001 0.000 0.269 27 R C -0.803 175.566 176.300 0.116 0.000 1.074 27 R CA -0.594 55.481 56.100 -0.042 0.000 1.133 27 R CB 0.203 30.273 30.300 -0.382 0.000 1.029 27 R HN 0.560 nan 8.270 nan 0.000 0.488 28 L N 3.041 124.349 121.223 0.141 0.000 2.406 28 L HA 0.352 4.693 4.340 0.001 0.000 0.270 28 L C -0.869 176.075 176.870 0.124 0.000 0.982 28 L CA -0.236 54.662 54.840 0.096 0.000 0.843 28 L CB 1.696 43.707 42.059 -0.081 0.000 1.225 28 L HN 0.613 nan 8.230 nan 0.000 0.412 29 M N 5.248 124.938 119.600 0.150 0.000 2.180 29 M HA 0.537 5.018 4.480 0.001 0.000 0.358 29 M C -1.333 174.821 176.300 -0.244 0.000 1.233 29 M CA -0.401 54.874 55.300 -0.042 0.000 1.114 29 M CB 0.936 33.458 32.600 -0.130 0.000 1.594 29 M HN 0.449 nan 8.290 nan 0.000 0.467 30 V N 6.406 126.135 119.914 -0.309 0.000 2.417 30 V HA 0.427 4.548 4.120 0.001 0.000 0.291 30 V C -0.720 175.159 176.094 -0.359 0.000 1.024 30 V CA -0.811 61.227 62.300 -0.438 0.000 0.861 30 V CB 1.502 32.952 31.823 -0.622 0.000 0.985 30 V HN 0.672 nan 8.190 nan 0.000 0.436 31 L N 5.073 126.076 121.223 -0.367 0.000 2.305 31 L HA 0.505 4.846 4.340 0.001 0.000 0.284 31 L C -0.023 176.775 176.870 -0.119 0.000 1.013 31 L CA -0.156 54.581 54.840 -0.172 0.000 0.819 31 L CB 1.098 42.986 42.059 -0.285 0.000 1.227 31 L HN 0.564 nan 8.230 nan 0.000 0.417 32 H N 4.526 123.713 119.070 0.195 0.000 2.661 32 H HA 0.317 4.874 4.556 0.001 0.000 0.290 32 H C 0.590 175.969 175.328 0.086 0.000 1.082 32 H CA -0.313 55.798 56.048 0.104 0.000 1.234 32 H CB 1.245 31.041 29.762 0.055 0.000 1.387 32 H HN 0.548 nan 8.280 nan 0.000 0.476 33 R N 1.748 122.331 120.500 0.137 0.000 2.081 33 R HA -0.109 4.232 4.340 0.001 0.000 0.235 33 R C 1.675 177.873 176.300 -0.170 0.000 1.131 33 R CA 1.295 57.389 56.100 -0.011 0.000 0.960 33 R CB 0.227 30.509 30.300 -0.031 0.000 0.856 33 R HN 0.401 nan 8.270 nan 0.000 0.436 34 K N -0.304 120.046 120.400 -0.084 0.000 2.097 34 K HA -0.070 4.250 4.320 0.001 0.000 0.205 34 K C 2.074 178.603 176.600 -0.118 0.000 1.050 34 K CA 1.767 57.995 56.287 -0.098 0.000 0.938 34 K CB -0.005 32.463 32.500 -0.052 0.000 0.718 34 K HN 0.307 nan 8.250 nan 0.000 0.442 35 T N -1.901 112.599 114.554 -0.090 0.000 3.057 35 T HA 0.008 4.358 4.350 0.001 0.000 0.254 35 T C 0.556 175.167 174.700 -0.149 0.000 1.094 35 T CA -0.126 61.916 62.100 -0.097 0.000 1.088 35 T CB 0.191 69.017 68.868 -0.071 0.000 0.934 35 T HN 0.075 nan 8.240 nan 0.000 0.497 36 Q N -0.099 119.539 119.800 -0.270 0.000 2.489 36 Q HA -0.177 4.164 4.340 0.001 0.000 0.259 36 Q C 0.142 176.123 176.000 -0.031 0.000 0.934 36 Q CA 0.605 56.105 55.803 -0.505 0.000 1.131 36 Q CB -1.695 26.753 28.738 -0.483 0.000 1.472 36 Q HN 0.733 nan 8.270 nan 0.000 0.560 37 R N 0.841 121.404 120.500 0.104 0.000 2.390 37 R HA 0.513 4.853 4.340 0.001 0.000 0.291 37 R C -0.111 176.395 176.300 0.343 0.000 1.070 37 R CA -0.089 56.113 56.100 0.171 0.000 1.014 37 R CB 0.476 30.784 30.300 0.014 0.000 1.007 37 R HN 0.133 nan 8.270 nan 0.000 0.466 38 I N 3.655 124.355 120.570 0.216 0.000 2.433 38 I HA 0.302 4.472 4.170 0.001 0.000 0.292 38 I C -0.294 175.791 176.117 -0.054 0.000 1.001 38 I CA -0.609 60.729 61.300 0.064 0.000 1.119 38 I CB 2.051 40.049 38.000 -0.004 0.000 1.289 38 I HN 0.594 nan 8.210 nan 0.000 0.438 39 E N 4.448 124.550 120.200 -0.163 0.000 2.336 39 E HA 0.483 4.834 4.350 0.001 0.000 0.267 39 E C -1.265 175.092 176.600 -0.405 0.000 0.906 39 E CA -0.918 55.380 56.400 -0.170 0.000 0.781 39 E CB 2.311 32.054 29.700 0.072 0.000 1.261 39 E HN 0.481 nan 8.360 nan 0.000 0.436 40 H N 2.007 121.149 119.070 0.120 0.000 2.685 40 H HA 0.417 4.974 4.556 0.001 0.000 0.307 40 H C -0.190 175.201 175.328 0.104 0.000 1.017 40 H CA -0.577 55.563 56.048 0.153 0.000 1.237 40 H CB 0.789 30.652 29.762 0.167 0.000 1.409 40 H HN 0.223 nan 8.280 nan 0.000 0.488 41 R N 1.539 122.134 120.500 0.157 0.000 3.076 41 R HA 0.529 4.870 4.340 0.001 0.000 0.239 41 R C -0.186 176.153 176.300 0.065 0.000 1.392 41 R CA -1.047 55.114 56.100 0.101 0.000 1.044 41 R CB 1.578 31.940 30.300 0.103 0.000 1.389 41 R HN 0.343 nan 8.270 nan 0.000 0.498 42 I N 0.837 121.434 120.570 0.045 0.000 2.603 42 I HA 0.207 4.377 4.170 0.001 0.000 0.300 42 I C 1.426 177.566 176.117 0.037 0.000 1.017 42 I CA -0.945 60.382 61.300 0.045 0.000 1.098 42 I CB 1.163 39.188 38.000 0.040 0.000 1.279 42 I HN 0.549 nan 8.210 nan 0.000 0.437 43 F N 5.068 124.982 119.950 -0.059 0.000 2.126 43 F HA -0.240 4.287 4.527 0.001 0.000 0.299 43 F C 2.537 178.286 175.800 -0.085 0.000 1.096 43 F CA 1.876 59.807 58.000 -0.115 0.000 1.255 43 F CB 0.030 38.933 39.000 -0.162 0.000 0.997 43 F HN 0.589 nan 8.300 nan 0.000 0.479 44 R N 0.343 120.899 120.500 0.094 0.000 2.193 44 R HA -0.146 4.195 4.340 0.001 0.000 0.229 44 R C 1.363 177.653 176.300 -0.016 0.000 1.110 44 R CA 1.778 57.912 56.100 0.056 0.000 0.988 44 R CB -1.046 29.305 30.300 0.085 0.000 0.871 44 R HN 0.353 nan 8.270 nan 0.000 0.458 45 E N 0.956 121.137 120.200 -0.031 0.000 2.511 45 E HA -0.027 4.323 4.350 0.001 0.000 0.196 45 E C 1.586 178.199 176.600 0.023 0.000 1.066 45 E CA 0.117 56.515 56.400 -0.003 0.000 0.871 45 E CB -0.063 29.659 29.700 0.037 0.000 0.863 45 E HN 0.412 nan 8.360 nan 0.000 0.520 46 I N 0.973 121.470 120.570 -0.122 0.000 2.335 46 I HA -0.278 3.892 4.170 0.001 0.000 0.251 46 I C 2.155 178.306 176.117 0.058 0.000 1.129 46 I CA 0.934 62.173 61.300 -0.100 0.000 1.402 46 I CB 0.073 37.768 38.000 -0.508 0.000 1.069 46 I HN 0.207 nan 8.210 nan 0.000 0.424 47 I N 0.881 121.463 120.570 0.020 0.000 2.423 47 I HA -0.324 3.847 4.170 0.001 0.000 0.254 47 I C 1.929 178.037 176.117 -0.015 0.000 1.151 47 I CA 1.640 62.961 61.300 0.036 0.000 1.421 47 I CB -0.173 37.852 38.000 0.041 0.000 1.079 47 I HN 0.298 nan 8.210 nan 0.000 0.431 48 E N -0.540 119.604 120.200 -0.093 0.000 2.472 48 E HA -0.186 4.164 4.350 0.001 0.000 0.200 48 E C 0.839 177.162 176.600 -0.462 0.000 1.046 48 E CA 0.783 57.014 56.400 -0.281 0.000 0.871 48 E CB 0.047 29.507 29.700 -0.400 0.000 0.806 48 E HN 0.656 nan 8.360 nan 0.000 0.533 49 Y N -0.427 119.856 120.300 -0.027 0.000 2.481 49 Y HA 0.248 4.798 4.550 0.001 0.000 0.247 49 Y C 0.500 176.388 175.900 -0.019 0.000 1.151 49 Y CA -0.209 57.879 58.100 -0.019 0.000 1.238 49 Y CB 0.777 39.205 38.460 -0.053 0.000 1.179 49 Y HN -0.130 nan 8.280 nan 0.000 0.524 50 L N 1.606 122.875 121.223 0.078 0.000 2.334 50 L HA 0.422 4.763 4.340 0.001 0.000 0.276 50 L C -0.306 176.575 176.870 0.019 0.000 1.014 50 L CA -0.855 54.013 54.840 0.047 0.000 0.815 50 L CB 1.909 43.991 42.059 0.038 0.000 1.268 50 L HN 0.123 nan 8.230 nan 0.000 0.428 51 E N 2.107 122.314 120.200 0.012 0.000 2.281 51 E HA 0.563 4.914 4.350 0.001 0.000 0.262 51 E C -2.758 173.844 176.600 0.003 0.000 0.933 51 E CA -2.568 53.836 56.400 0.006 0.000 0.809 51 E CB 1.410 31.114 29.700 0.007 0.000 1.242 51 E HN 0.182 nan 8.360 nan 0.000 0.418 52 P HA 0.020 nan 4.420 nan 0.000 0.262 52 P C 0.622 177.923 177.300 0.002 0.000 1.182 52 P CA 1.590 64.695 63.100 0.008 0.000 0.761 52 P CB 0.491 32.197 31.700 0.010 0.000 0.795 53 G N 2.004 110.803 108.800 -0.002 0.000 2.241 53 G HA2 -0.204 3.757 3.960 0.001 0.000 0.244 53 G HA3 -0.204 3.757 3.960 0.001 0.000 0.244 53 G C 0.125 175.011 174.900 -0.024 0.000 0.998 53 G CA -0.223 44.872 45.100 -0.007 0.000 0.621 53 G HN 0.499 nan 8.290 nan 0.000 0.519 54 D N 0.056 120.436 120.400 -0.033 0.000 2.400 54 D HA 0.433 5.074 4.640 0.001 0.000 0.238 54 D C 0.266 176.502 176.300 -0.107 0.000 1.157 54 D CA 0.233 54.200 54.000 -0.055 0.000 0.889 54 D CB 1.399 42.168 40.800 -0.051 0.000 1.199 54 D HN 0.335 nan 8.370 nan 0.000 0.436 55 L N 2.140 123.291 121.223 -0.119 0.000 2.349 55 L HA 0.353 4.694 4.340 0.001 0.000 0.278 55 L C -1.221 175.512 176.870 -0.228 0.000 0.996 55 L CA -0.444 54.294 54.840 -0.170 0.000 0.825 55 L CB 1.133 43.136 42.059 -0.093 0.000 1.243 55 L HN 0.253 nan 8.230 nan 0.000 0.412 56 L N 6.009 126.980 121.223 -0.420 0.000 2.265 56 L HA 0.500 4.841 4.340 0.001 0.000 0.288 56 L C -0.716 175.988 176.870 -0.277 0.000 1.058 56 L CA -0.661 53.923 54.840 -0.427 0.000 0.809 56 L CB 1.488 43.069 42.059 -0.798 0.000 1.179 56 L HN 0.348 nan 8.230 nan 0.000 0.429 57 V N 5.798 125.621 119.914 -0.151 0.000 2.347 57 V HA 0.421 4.542 4.120 0.001 0.000 0.280 57 V C 0.093 176.154 176.094 -0.054 0.000 1.021 57 V CA -0.446 61.809 62.300 -0.076 0.000 0.847 57 V CB 1.545 33.336 31.823 -0.054 0.000 0.990 57 V HN 0.520 nan 8.190 nan 0.000 0.444 58 L N 3.862 125.073 121.223 -0.021 0.000 2.334 58 L HA 0.580 4.920 4.340 0.001 0.000 0.273 58 L C -0.067 176.802 176.870 -0.001 0.000 1.013 58 L CA -0.513 54.321 54.840 -0.010 0.000 0.816 58 L CB 1.863 43.923 42.059 0.002 0.000 1.278 58 L HN 0.603 nan 8.230 nan 0.000 0.431 59 N N 0.653 119.351 118.700 -0.003 0.000 2.473 59 N HA 0.531 5.271 4.740 0.001 0.000 0.291 59 N C -1.436 174.069 175.510 -0.009 0.000 1.083 59 N CA -0.361 52.686 53.050 -0.006 0.000 0.951 59 N CB 1.639 40.120 38.487 -0.011 0.000 1.164 59 N HN 0.267 nan 8.380 nan 0.000 0.480 60 V N 2.191 122.094 119.914 -0.019 0.000 2.444 60 V HA 0.388 4.508 4.120 0.001 0.000 0.294 60 V C -0.423 175.639 176.094 -0.053 0.000 1.022 60 V CA -0.765 61.518 62.300 -0.028 0.000 0.850 60 V CB 1.357 33.165 31.823 -0.026 0.000 0.992 60 V HN 0.735 nan 8.190 nan 0.000 0.426 61 S N 5.195 120.871 115.700 -0.039 0.000 2.475 61 S HA 0.549 5.019 4.470 0.001 0.000 0.281 61 S C -0.334 174.244 174.600 -0.037 0.000 1.198 61 S CA -0.621 57.553 58.200 -0.042 0.000 1.063 61 S CB 0.584 63.773 63.200 -0.018 0.000 0.972 61 S HN 0.637 nan 8.310 nan 0.000 0.486 62 K N 2.049 122.419 120.400 -0.050 0.000 2.397 62 K HA 0.437 4.758 4.320 0.001 0.000 0.253 62 K C -1.111 175.523 176.600 0.056 0.000 0.932 62 K CA -0.749 55.537 56.287 -0.001 0.000 0.795 62 K CB 2.026 34.527 32.500 0.002 0.000 1.159 62 K HN 0.309 nan 8.250 nan 0.000 0.424 63 V N 4.404 124.347 119.914 0.048 0.000 2.572 63 V HA 0.090 4.211 4.120 0.001 0.000 0.291 63 V C 0.654 176.787 176.094 0.065 0.000 1.039 63 V CA -0.357 61.974 62.300 0.051 0.000 1.055 63 V CB 0.357 32.185 31.823 0.009 0.000 0.969 63 V HN 0.651 nan 8.190 nan 0.000 0.482 64 I N 8.864 129.489 120.570 0.091 0.000 2.752 64 I HA 0.041 4.211 4.170 0.001 0.000 0.286 64 I C -0.702 175.383 176.117 -0.053 0.000 1.180 64 I CA -0.714 60.621 61.300 0.059 0.000 1.404 64 I CB 0.749 38.786 38.000 0.062 0.000 1.389 64 I HN 0.589 nan 8.210 nan 0.000 0.549 65 P HA 0.087 nan 4.420 nan 0.000 0.241 65 P C -0.115 176.979 177.300 -0.343 0.000 1.191 65 P CA 0.508 63.398 63.100 -0.351 0.000 0.771 65 P CB 0.503 31.878 31.700 -0.542 0.000 0.929 66 A N -1.436 121.256 122.820 -0.213 0.000 2.577 66 A HA 0.547 4.868 4.320 0.001 0.000 0.297 66 A C -1.116 176.384 177.584 -0.140 0.000 1.060 66 A CA -0.668 51.279 52.037 -0.150 0.000 0.697 66 A CB 1.734 20.655 19.000 -0.131 0.000 1.281 66 A HN -0.082 nan 8.150 nan 0.000 0.402 67 R N 1.885 122.320 120.500 -0.108 0.000 2.480 67 R HA 0.833 5.174 4.340 0.001 0.000 0.306 67 R C -1.713 174.485 176.300 -0.170 0.000 0.958 67 R CA -0.329 55.681 56.100 -0.149 0.000 0.861 67 R CB 0.500 30.737 30.300 -0.105 0.000 1.171 67 R HN 0.877 nan 8.270 nan 0.000 0.445 68 L N 3.683 124.748 121.223 -0.263 0.000 2.388 68 L HA 0.684 5.025 4.340 0.001 0.000 0.264 68 L C -1.033 175.606 176.870 -0.386 0.000 0.998 68 L CA -1.114 53.620 54.840 -0.177 0.000 0.817 68 L CB 2.317 44.349 42.059 -0.045 0.000 1.338 68 L HN 0.644 nan 8.230 nan 0.000 0.414 69 Y N 0.697 121.007 120.300 0.017 0.000 2.409 69 Y HA 0.826 5.377 4.550 0.001 0.000 0.339 69 Y C 0.282 176.193 175.900 0.018 0.000 1.033 69 Y CA -0.542 57.568 58.100 0.015 0.000 1.094 69 Y CB 2.149 40.616 38.460 0.011 0.000 1.210 69 Y HN 0.677 nan 8.280 nan 0.000 0.456 70 A N 2.799 125.701 122.820 0.136 0.000 2.564 70 A HA 0.966 5.286 4.320 0.001 0.000 0.288 70 A C -1.226 176.398 177.584 0.066 0.000 1.164 70 A CA -1.120 50.964 52.037 0.079 0.000 0.712 70 A CB 1.918 20.939 19.000 0.035 0.000 1.303 70 A HN 0.804 nan 8.150 nan 0.000 0.418 71 R N 0.028 120.553 120.500 0.040 0.000 2.771 71 R HA 0.522 4.863 4.340 0.001 0.000 0.274 71 R C -0.598 175.709 176.300 0.012 0.000 0.987 71 R CA -0.788 55.329 56.100 0.029 0.000 0.908 71 R CB 2.504 32.821 30.300 0.028 0.000 1.213 71 R HN 0.732 nan 8.270 nan 0.000 0.468 76 A N 0.788 123.616 122.820 0.013 0.000 2.407 76 A HA 0.723 5.044 4.320 0.001 0.000 0.248 76 A C 0.957 178.559 177.584 0.030 0.000 1.082 76 A CA 0.326 52.374 52.037 0.019 0.000 0.785 76 A CB 0.989 19.999 19.000 0.016 0.000 1.020 76 A HN 1.481 nan 8.150 nan 0.000 0.489 77 S N 2.005 117.730 115.700 0.042 0.000 2.473 77 S HA 0.475 4.945 4.470 0.001 0.000 0.312 77 S C -0.325 174.333 174.600 0.096 0.000 1.087 77 S CA -0.464 57.778 58.200 0.071 0.000 1.077 77 S CB -1.002 62.240 63.200 0.069 0.000 1.065 77 S HN 0.424 nan 8.310 nan 0.000 0.510 78 I N 3.886 124.506 120.570 0.083 0.000 2.392 78 I HA 0.388 4.559 4.170 0.001 0.000 0.295 78 I C 0.424 176.554 176.117 0.021 0.000 0.985 78 I CA -0.650 60.680 61.300 0.049 0.000 1.221 78 I CB 1.596 39.602 38.000 0.010 0.000 1.366 78 I HN 0.567 nan 8.210 nan 0.000 0.467 79 E N 6.663 126.843 120.200 -0.033 0.000 2.249 79 E HA 0.523 4.874 4.350 0.001 0.000 0.280 79 E C -1.273 175.212 176.600 -0.192 0.000 1.016 79 E CA -0.539 55.723 56.400 -0.229 0.000 0.830 79 E CB 1.271 30.854 29.700 -0.196 0.000 1.081 79 E HN 0.459 nan 8.360 nan 0.000 0.395 80 I N 5.445 125.867 120.570 -0.246 0.000 2.447 80 I HA 0.268 4.439 4.170 0.001 0.000 0.287 80 I C -0.818 175.195 176.117 -0.174 0.000 1.023 80 I CA -0.636 60.572 61.300 -0.152 0.000 1.083 80 I CB 1.388 39.347 38.000 -0.067 0.000 1.245 80 I HN 0.378 nan 8.210 nan 0.000 0.434 81 L N 6.619 127.743 121.223 -0.165 0.000 2.325 81 L HA 0.468 4.808 4.340 0.001 0.000 0.281 81 L C -0.738 176.044 176.870 -0.147 0.000 1.004 81 L CA -0.901 53.835 54.840 -0.172 0.000 0.823 81 L CB 1.603 43.527 42.059 -0.225 0.000 1.236 81 L HN 0.354 nan 8.230 nan 0.000 0.415 82 L N 4.333 125.472 121.223 -0.139 0.000 2.360 82 L HA 0.161 4.502 4.340 0.001 0.000 0.276 82 L C 0.761 177.631 176.870 -0.001 0.000 1.121 82 L CA 0.654 55.438 54.840 -0.092 0.000 0.845 82 L CB 0.743 42.547 42.059 -0.425 0.000 1.143 82 L HN 0.547 nan 8.230 nan 0.000 0.452 83 I N 0.924 121.548 120.570 0.090 0.000 3.570 83 I HA 0.233 4.404 4.170 0.001 0.000 0.270 83 I C 0.462 176.668 176.117 0.148 0.000 1.162 83 I CA 0.547 61.764 61.300 -0.138 0.000 1.413 83 I CB 0.056 37.854 38.000 -0.336 0.000 1.437 83 I HN 0.606 nan 8.210 nan 0.000 0.457 84 E N 1.570 121.927 120.200 0.260 0.000 2.291 84 E HA 0.263 4.614 4.350 0.001 0.000 0.276 84 E C -0.629 175.897 176.600 -0.124 0.000 0.896 84 E CA -0.601 55.878 56.400 0.133 0.000 0.774 84 E CB 2.347 32.088 29.700 0.067 0.000 1.227 84 E HN 0.025 nan 8.360 nan 0.000 0.413 85 R N 5.323 125.437 120.500 -0.642 0.000 2.298 85 R HA 0.216 4.556 4.340 0.001 0.000 0.310 85 R C 0.515 176.477 176.300 -0.563 0.000 1.068 85 R CA -0.021 55.331 56.100 -1.247 0.000 0.957 85 R CB 0.493 29.873 30.300 -1.534 0.000 1.003 85 R HN 0.644 nan 8.270 nan 0.000 0.454 86 L N 2.466 123.425 121.223 -0.440 0.000 2.354 86 L HA 0.263 4.603 4.340 0.001 0.000 0.212 86 L C 0.483 177.235 176.870 -0.197 0.000 1.091 86 L CA 0.412 55.118 54.840 -0.224 0.000 0.828 86 L CB 0.027 42.009 42.059 -0.129 0.000 0.973 86 L HN 0.709 nan 8.230 nan 0.000 0.461 87 E N -0.222 119.828 120.200 -0.249 0.000 2.393 87 E HA 0.064 4.414 4.350 0.001 0.000 0.282 87 E C -1.108 175.400 176.600 -0.153 0.000 1.096 87 E CA -0.683 55.625 56.400 -0.152 0.000 0.866 87 E CB 1.063 30.715 29.700 -0.080 0.000 1.232 87 E HN -0.009 nan 8.360 nan 0.000 0.431 88 E N 1.607 121.762 120.200 -0.075 0.000 2.820 88 E HA 0.173 4.524 4.350 0.001 0.000 0.251 88 E C 0.892 177.530 176.600 0.064 0.000 0.944 88 E CA 2.299 58.694 56.400 -0.007 0.000 0.955 88 E CB -0.052 29.648 29.700 0.001 0.000 0.904 88 E HN 0.910 nan 8.360 nan 0.000 0.513 89 G N 4.086 113.002 108.800 0.194 0.000 2.168 89 G HA2 -0.271 3.689 3.960 0.001 0.000 0.263 89 G HA3 -0.271 3.689 3.960 0.001 0.000 0.263 89 G C 0.232 175.398 174.900 0.443 0.000 0.977 89 G CA 0.373 45.669 45.100 0.326 0.000 0.659 89 G HN 0.520 nan 8.290 nan 0.000 0.533 90 I N -0.746 119.984 120.570 0.266 0.000 2.439 90 I HA 0.556 4.726 4.170 0.001 0.000 0.285 90 I C -0.679 175.470 176.117 0.052 0.000 1.021 90 I CA -0.873 60.545 61.300 0.196 0.000 1.091 90 I CB 1.104 39.131 38.000 0.044 0.000 1.242 90 I HN 0.046 nan 8.210 nan 0.000 0.439 91 W N 4.884 126.268 121.300 0.140 0.000 2.915 91 W HA 0.466 5.127 4.660 0.001 0.000 0.337 91 W C -0.387 176.164 176.519 0.054 0.000 1.102 91 W CA -0.732 56.684 57.345 0.119 0.000 1.224 91 W CB 1.615 31.201 29.460 0.211 0.000 1.416 91 W HN 0.177 nan 8.180 nan 0.000 0.503 92 K N 2.311 122.841 120.400 0.217 0.000 2.339 92 K HA 0.470 4.790 4.320 0.001 0.000 0.286 92 K C -0.639 176.040 176.600 0.131 0.000 1.050 92 K CA -0.081 56.275 56.287 0.114 0.000 0.956 92 K CB 0.422 32.947 32.500 0.042 0.000 0.990 92 K HN 0.363 nan 8.250 nan 0.000 0.475 93 C N 2.680 122.008 119.300 0.047 0.000 2.802 93 C HA 0.393 4.853 4.460 0.001 0.000 0.307 93 C C -0.710 174.215 174.990 -0.107 0.000 1.222 93 C CA -1.116 57.894 59.018 -0.012 0.000 1.580 93 C CB 1.208 28.960 27.740 0.021 0.000 2.119 93 C HN 0.642 nan 8.230 nan 0.000 0.479 94 L N 2.899 124.008 121.223 -0.191 0.000 2.265 94 L HA 0.589 4.929 4.340 0.001 0.000 0.288 94 L C -0.663 176.104 176.870 -0.172 0.000 1.058 94 L CA 0.309 55.002 54.840 -0.244 0.000 0.809 94 L CB 1.183 42.958 42.059 -0.472 0.000 1.179 94 L HN 0.534 nan 8.230 nan 0.000 0.429 95 V N 6.564 126.405 119.914 -0.121 0.000 2.448 95 V HA 0.551 4.672 4.120 0.001 0.000 0.295 95 V C -0.169 175.887 176.094 -0.063 0.000 1.025 95 V CA -0.736 61.511 62.300 -0.088 0.000 0.859 95 V CB 2.110 33.891 31.823 -0.071 0.000 0.988 95 V HN 0.691 nan 8.190 nan 0.000 0.431 96 R N 5.485 125.957 120.500 -0.047 0.000 2.514 96 R HA 0.437 4.778 4.340 0.001 0.000 0.296 96 R C -2.938 173.368 176.300 0.009 0.000 1.012 96 R CA -1.654 54.440 56.100 -0.011 0.000 0.897 96 R CB 2.785 33.090 30.300 0.007 0.000 1.184 96 R HN 0.434 nan 8.270 nan 0.000 0.440 97 P HA 0.070 nan 4.420 nan 0.000 0.282 97 P C 0.223 177.521 177.300 -0.004 0.000 1.262 97 P CA -0.084 63.023 63.100 0.010 0.000 0.773 97 P CB 1.577 33.287 31.700 0.016 0.000 0.879 98 G N 2.473 111.268 108.800 -0.009 0.000 2.453 98 G HA2 -0.189 3.771 3.960 0.001 0.000 0.215 98 G HA3 -0.189 3.771 3.960 0.001 0.000 0.215 98 G C 1.701 176.592 174.900 -0.015 0.000 1.147 98 G CA 0.915 46.003 45.100 -0.020 0.000 0.802 98 G HN 0.564 nan 8.290 nan 0.000 0.535 99 Q N 0.152 119.948 119.800 -0.007 0.000 2.217 99 Q HA -0.184 4.156 4.340 0.001 0.000 0.209 99 Q C 2.569 178.564 176.000 -0.008 0.000 0.988 99 Q CA 3.076 58.876 55.803 -0.005 0.000 0.878 99 Q CB -1.194 27.544 28.738 0.000 0.000 0.909 99 Q HN 0.697 nan 8.270 nan 0.000 0.424 100 K N -0.305 120.091 120.400 -0.008 0.000 2.097 100 K HA 0.249 4.570 4.320 0.001 0.000 0.206 100 K C 1.235 177.825 176.600 -0.016 0.000 1.049 100 K CA 1.232 57.514 56.287 -0.009 0.000 0.933 100 K CB -0.600 31.897 32.500 -0.006 0.000 0.717 100 K HN 0.594 nan 8.250 nan 0.000 0.442 101 V N 1.251 121.152 119.914 -0.022 0.000 2.364 101 V HA 0.621 4.742 4.120 0.001 0.000 0.272 101 V C 0.311 176.386 176.094 -0.031 0.000 1.036 101 V CA -0.307 61.975 62.300 -0.031 0.000 0.880 101 V CB 0.520 32.318 31.823 -0.040 0.000 0.991 101 V HN 0.732 nan 8.190 nan 0.000 0.460 102 K N 3.699 124.081 120.400 -0.031 0.000 2.399 102 K HA 0.695 5.015 4.320 0.001 0.000 0.260 102 K C -0.201 176.380 176.600 -0.032 0.000 1.049 102 K CA -1.020 55.250 56.287 -0.029 0.000 0.890 102 K CB 0.901 33.388 32.500 -0.022 0.000 1.430 102 K HN 0.622 nan 8.250 nan 0.000 0.459 103 K N 0.003 120.385 120.400 -0.029 0.000 2.484 103 K HA 0.312 4.633 4.320 0.001 0.000 0.280 103 K C 1.064 177.646 176.600 -0.030 0.000 1.013 103 K CA 1.942 58.211 56.287 -0.031 0.000 1.029 103 K CB -0.267 32.218 32.500 -0.025 0.000 0.902 103 K HN 1.366 nan 8.250 nan 0.000 0.481 104 G N 2.513 111.293 108.800 -0.035 0.000 2.241 104 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 104 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 104 G C 0.163 175.042 174.900 -0.035 0.000 0.998 104 G CA 0.270 45.351 45.100 -0.032 0.000 0.621 104 G HN 0.674 nan 8.290 nan 0.000 0.519 105 T N 1.495 116.026 114.554 -0.039 0.000 2.867 105 T HA 0.421 4.771 4.350 0.001 0.000 0.297 105 T C 0.227 174.897 174.700 -0.051 0.000 0.989 105 T CA 0.980 63.056 62.100 -0.040 0.000 1.159 105 T CB 1.512 70.356 68.868 -0.040 0.000 0.928 105 T HN 0.521 nan 8.240 nan 0.000 0.538 106 E N 3.063 123.238 120.200 -0.042 0.000 2.204 106 E HA 0.564 4.915 4.350 0.001 0.000 0.276 106 E C -1.229 175.344 176.600 -0.044 0.000 0.974 106 E CA -0.632 55.739 56.400 -0.047 0.000 0.815 106 E CB 0.622 30.302 29.700 -0.033 0.000 1.119 106 E HN 0.489 nan 8.360 nan 0.000 0.393 107 L N 3.526 124.716 121.223 -0.055 0.000 2.409 107 L HA 0.534 4.874 4.340 0.001 0.000 0.272 107 L C -1.100 175.758 176.870 -0.020 0.000 0.980 107 L CA -1.285 53.531 54.840 -0.040 0.000 0.826 107 L CB 2.050 44.072 42.059 -0.063 0.000 1.268 107 L HN 0.303 nan 8.230 nan 0.000 0.407 108 V N 3.764 123.680 119.914 0.003 0.000 2.435 108 V HA 0.341 4.461 4.120 0.001 0.000 0.290 108 V C 0.487 176.604 176.094 0.039 0.000 1.030 108 V CA -0.148 62.164 62.300 0.020 0.000 0.881 108 V CB 1.866 33.699 31.823 0.017 0.000 0.983 108 V HN 0.631 nan 8.190 nan 0.000 0.445 109 I N 1.860 122.463 120.570 0.055 0.000 2.962 109 I HA 0.237 4.408 4.170 0.001 0.000 0.246 109 I C 0.644 176.794 176.117 0.055 0.000 1.091 109 I CA 0.989 62.330 61.300 0.069 0.000 1.469 109 I CB 0.148 38.201 38.000 0.088 0.000 1.324 109 I HN 0.548 nan 8.210 nan 0.000 0.461 110 D N -0.651 119.777 120.400 0.047 0.000 2.525 110 D HA 0.167 4.807 4.640 0.001 0.000 0.249 110 D C 1.042 177.359 176.300 0.028 0.000 1.072 110 D CA -0.268 53.752 54.000 0.034 0.000 1.067 110 D CB 1.382 42.199 40.800 0.028 0.000 1.282 110 D HN -0.231 nan 8.370 nan 0.000 0.587 111 E N -0.368 119.844 120.200 0.021 0.000 2.209 111 E HA -0.119 4.231 4.350 0.001 0.000 0.196 111 E C 0.400 177.011 176.600 0.018 0.000 0.993 111 E CA 1.108 57.518 56.400 0.017 0.000 0.819 111 E CB -0.124 29.584 29.700 0.013 0.000 0.745 111 E HN 0.351 nan 8.360 nan 0.000 0.477 112 D N -1.131 119.281 120.400 0.019 0.000 2.349 112 D HA 0.201 4.842 4.640 0.001 0.000 0.214 112 D C -0.002 176.314 176.300 0.027 0.000 1.063 112 D CA 0.114 54.124 54.000 0.018 0.000 0.847 112 D CB 0.608 41.415 40.800 0.011 0.000 0.933 112 D HN 0.156 nan 8.370 nan 0.000 0.513 113 L N -0.273 120.975 121.223 0.041 0.000 2.588 113 L HA 0.396 4.737 4.340 0.001 0.000 0.263 113 L C -1.205 175.717 176.870 0.087 0.000 0.935 113 L CA -0.257 54.626 54.840 0.073 0.000 0.891 113 L CB 2.160 44.261 42.059 0.071 0.000 1.318 113 L HN -0.252 nan 8.230 nan 0.000 0.409 114 S N 2.861 118.621 115.700 0.099 0.000 2.732 114 S HA 1.037 5.507 4.470 0.001 0.000 0.293 114 S C -1.448 173.164 174.600 0.020 0.000 1.159 114 S CA 0.107 58.338 58.200 0.052 0.000 0.847 114 S CB 1.843 65.055 63.200 0.018 0.000 1.169 114 S HN 1.253 nan 8.310 nan 0.000 0.501 115 A N 0.071 122.826 122.820 -0.109 0.000 2.589 115 A HA 0.839 5.160 4.320 0.001 0.000 0.296 115 A C -0.944 176.516 177.584 -0.206 0.000 1.062 115 A CA -0.074 51.778 52.037 -0.308 0.000 0.686 115 A CB 0.786 19.377 19.000 -0.682 0.000 1.282 115 A HN 1.570 nan 8.150 nan 0.000 0.404 116 V N -0.044 119.752 119.914 -0.198 0.000 2.628 116 V HA 0.631 4.752 4.120 0.001 0.000 0.306 116 V C 0.261 176.271 176.094 -0.140 0.000 1.045 116 V CA -0.742 61.481 62.300 -0.129 0.000 0.905 116 V CB 1.384 33.159 31.823 -0.081 0.000 0.997 116 V HN 1.533 nan 8.190 nan 0.000 0.436 117 C N 4.990 124.226 119.300 -0.106 0.000 2.499 117 C HA 0.600 5.061 4.460 0.001 0.000 0.386 117 C C 1.478 176.430 174.990 -0.064 0.000 1.293 117 C CA -0.204 58.760 59.018 -0.091 0.000 1.884 117 C CB -1.137 26.559 27.740 -0.074 0.000 2.509 117 C HN 0.835 nan 8.230 nan 0.000 0.566 118 L N 5.423 126.612 121.223 -0.056 0.000 2.529 118 L HA 0.376 4.717 4.340 0.001 0.000 0.223 118 L C 1.338 178.189 176.870 -0.032 0.000 1.113 118 L CA 0.712 55.529 54.840 -0.039 0.000 0.861 118 L CB -0.555 41.485 42.059 -0.032 0.000 1.012 118 L HN 0.978 nan 8.230 nan 0.000 0.461 119 G N -0.064 108.716 108.800 -0.034 0.000 2.324 119 G HA2 0.206 4.167 3.960 0.001 0.000 0.293 119 G HA3 0.206 4.167 3.960 0.001 0.000 0.293 119 G C -1.880 173.001 174.900 -0.031 0.000 1.297 119 G CA -0.827 44.255 45.100 -0.029 0.000 0.853 119 G HN -0.081 nan 8.290 nan 0.000 0.535 120 R N -0.187 120.296 120.500 -0.028 0.000 2.599 120 R HA 0.637 4.978 4.340 0.001 0.000 0.295 120 R C 0.460 176.742 176.300 -0.029 0.000 0.963 120 R CA -0.111 55.971 56.100 -0.030 0.000 0.883 120 R CB 1.555 31.837 30.300 -0.029 0.000 1.171 120 R HN 1.004 nan 8.270 nan 0.000 0.450 121 G N 1.618 110.399 108.800 -0.032 0.000 2.476 121 G HA2 0.065 4.026 3.960 0.001 0.000 0.269 121 G HA3 0.065 4.026 3.960 0.001 0.000 0.269 121 G C 0.102 174.978 174.900 -0.041 0.000 1.195 121 G CA -0.415 44.665 45.100 -0.033 0.000 0.843 121 G HN 0.776 nan 8.290 nan 0.000 0.545 122 E N 0.177 120.348 120.200 -0.049 0.000 2.267 122 E HA -0.129 4.222 4.350 0.001 0.000 0.197 122 E C 1.679 178.227 176.600 -0.086 0.000 0.998 122 E CA 1.559 57.918 56.400 -0.068 0.000 0.830 122 E CB 0.147 29.796 29.700 -0.084 0.000 0.751 122 E HN 0.683 nan 8.360 nan 0.000 0.491 123 D N -1.534 118.824 120.400 -0.071 0.000 2.340 123 D HA 0.073 4.713 4.640 0.001 0.000 0.220 123 D C 1.261 177.539 176.300 -0.037 0.000 1.039 123 D CA 0.685 54.651 54.000 -0.056 0.000 0.866 123 D CB 0.111 40.898 40.800 -0.021 0.000 0.913 123 D HN 0.172 nan 8.370 nan 0.000 0.523 124 G N -0.149 108.627 108.800 -0.041 0.000 2.176 124 G HA2 -0.253 3.708 3.960 0.001 0.000 0.232 124 G HA3 -0.253 3.708 3.960 0.001 0.000 0.232 124 G C 0.524 175.392 174.900 -0.053 0.000 0.986 124 G CA 0.388 45.466 45.100 -0.038 0.000 0.643 124 G HN 0.742 nan 8.290 nan 0.000 0.522 125 T N -1.702 112.817 114.554 -0.058 0.000 2.824 125 T HA 0.772 5.122 4.350 0.001 0.000 0.277 125 T C 0.051 174.721 174.700 -0.050 0.000 0.975 125 T CA -0.349 61.710 62.100 -0.068 0.000 0.966 125 T CB 2.029 70.857 68.868 -0.066 0.000 1.054 125 T HN 0.257 nan 8.240 nan 0.000 0.533 126 R N -0.147 120.324 120.500 -0.048 0.000 2.534 126 R HA 0.609 4.949 4.340 0.001 0.000 0.301 126 R C -1.074 175.212 176.300 -0.024 0.000 0.961 126 R CA -1.204 54.871 56.100 -0.041 0.000 0.871 126 R CB 0.727 30.994 30.300 -0.054 0.000 1.170 126 R HN 0.609 nan 8.270 nan 0.000 0.446 127 I N 3.950 124.507 120.570 -0.022 0.000 2.312 127 I HA 0.234 4.405 4.170 0.001 0.000 0.291 127 I C -0.640 175.457 176.117 -0.033 0.000 1.031 127 I CA -0.156 61.141 61.300 -0.005 0.000 1.293 127 I CB 0.599 38.594 38.000 -0.009 0.000 1.403 127 I HN 0.194 nan 8.210 nan 0.000 0.484 128 L N 7.082 128.289 121.223 -0.027 0.000 2.341 128 L HA 0.469 4.810 4.340 0.001 0.000 0.278 128 L C -0.038 176.747 176.870 -0.141 0.000 1.005 128 L CA -0.713 54.026 54.840 -0.168 0.000 0.818 128 L CB 1.516 43.370 42.059 -0.342 0.000 1.259 128 L HN 0.449 nan 8.230 nan 0.000 0.418 129 K N 3.230 123.525 120.400 -0.174 0.000 2.263 129 K HA 0.470 4.791 4.320 0.001 0.000 0.272 129 K C -0.937 175.558 176.600 -0.175 0.000 1.033 129 K CA -0.395 55.851 56.287 -0.069 0.000 0.884 129 K CB 0.507 32.992 32.500 -0.025 0.000 1.107 129 K HN 0.248 nan 8.250 nan 0.000 0.460 130 F N 2.215 122.194 119.950 0.049 0.000 2.410 130 F HA 0.163 4.691 4.527 0.001 0.000 0.334 130 F C 0.665 176.470 175.800 0.008 0.000 1.134 130 F CA 0.052 58.063 58.000 0.018 0.000 1.227 130 F CB 1.184 40.188 39.000 0.008 0.000 1.194 130 F HN 0.465 nan 8.300 nan 0.000 0.571 131 Q N 4.838 124.739 119.800 0.168 0.000 2.347 131 Q HA 0.360 4.700 4.340 0.001 0.000 0.265 131 Q C -2.703 173.351 176.000 0.090 0.000 1.024 131 Q CA -2.197 53.661 55.803 0.092 0.000 0.731 131 Q CB 1.778 30.541 28.738 0.042 0.000 1.245 131 Q HN 0.206 nan 8.270 nan 0.000 0.472 132 P HA 0.074 nan 4.420 nan 0.000 0.278 132 P C -0.953 176.399 177.300 0.086 0.000 1.258 132 P CA -0.321 62.814 63.100 0.059 0.000 0.811 132 P CB 0.815 32.532 31.700 0.028 0.000 1.063 133 Q N 0.741 120.588 119.800 0.078 0.000 2.815 133 Q HA 0.170 4.511 4.340 0.001 0.000 0.235 133 Q C -0.501 175.522 176.000 0.038 0.000 1.354 133 Q CA 0.412 56.273 55.803 0.095 0.000 0.953 133 Q CB -0.412 28.375 28.738 0.083 0.000 1.613 133 Q HN 0.289 nan 8.270 nan 0.000 0.572 134 D N 0.872 121.267 120.400 -0.007 0.000 2.476 134 D HA 0.090 4.730 4.640 0.001 0.000 0.251 134 D C -0.292 175.889 176.300 -0.199 0.000 1.291 134 D CA -0.435 53.520 54.000 -0.074 0.000 0.939 134 D CB 1.254 42.019 40.800 -0.059 0.000 1.221 134 D HN 0.095 nan 8.370 nan 0.000 0.567 135 D N 1.352 121.606 120.400 -0.243 0.000 2.178 135 D HA -0.107 4.533 4.640 0.001 0.000 0.202 135 D C 1.995 177.779 176.300 -0.859 0.000 0.974 135 D CA 0.640 54.296 54.000 -0.573 0.000 0.841 135 D CB 0.437 40.984 40.800 -0.421 0.000 0.953 135 D HN 0.161 nan 8.370 nan 0.000 0.478 136 R N 0.076 120.328 120.500 -0.413 0.000 2.081 136 R HA -0.055 4.286 4.340 0.001 0.000 0.235 136 R C 2.285 178.478 176.300 -0.178 0.000 1.131 136 R CA 0.561 56.529 56.100 -0.219 0.000 0.960 136 R CB -1.259 28.998 30.300 -0.072 0.000 0.856 136 R HN 0.258 nan 8.270 nan 0.000 0.436 137 L N 0.824 121.939 121.223 -0.181 0.000 2.012 137 L HA -0.033 4.308 4.340 0.001 0.000 0.210 137 L C 2.152 178.906 176.870 -0.193 0.000 1.073 137 L CA 1.758 56.515 54.840 -0.138 0.000 0.748 137 L CB -0.606 41.388 42.059 -0.108 0.000 0.891 137 L HN 0.235 nan 8.230 nan 0.000 0.431 138 I N -1.239 119.113 120.570 -0.363 0.000 2.163 138 I HA -0.368 3.803 4.170 0.001 0.000 0.243 138 I C 2.330 178.305 176.117 -0.237 0.000 1.085 138 I CA 1.803 62.817 61.300 -0.477 0.000 1.347 138 I CB -0.431 37.028 38.000 -0.901 0.000 1.044 138 I HN 0.216 nan 8.210 nan 0.000 0.408 139 F N 0.697 120.499 119.950 -0.246 0.000 2.146 139 F HA -0.206 4.321 4.527 0.000 0.000 0.298 139 F C 2.862 178.590 175.800 -0.122 0.000 1.096 139 F CA 0.687 58.575 58.000 -0.187 0.000 1.275 139 F CB -0.524 38.400 39.000 -0.127 0.000 1.008 139 F HN -0.058 nan 8.300 nan 0.000 0.480 140 E N 0.365 120.614 120.200 0.083 0.000 2.049 140 E HA -0.247 4.103 4.350 0.001 0.000 0.198 140 E C 1.824 178.432 176.600 0.013 0.000 1.007 140 E CA 1.439 57.859 56.400 0.035 0.000 0.809 140 E CB -0.531 29.174 29.700 0.008 0.000 0.749 140 E HN 0.222 nan 8.360 nan 0.000 0.450 141 K N -0.098 120.293 120.400 -0.014 0.000 2.281 141 K HA 0.013 4.333 4.320 0.001 0.000 0.203 141 K C 0.939 177.541 176.600 0.002 0.000 1.046 141 K CA 1.033 57.314 56.287 -0.010 0.000 0.938 141 K CB -0.468 32.014 32.500 -0.030 0.000 0.737 141 K HN 0.312 nan 8.250 nan 0.000 0.458 175 A N 1.723 124.531 122.820 -0.019 0.000 1.940 175 A HA 0.327 4.648 4.320 0.001 0.000 0.219 175 A C 2.473 180.176 177.584 0.198 0.000 1.176 175 A CA 2.095 54.199 52.037 0.112 0.000 0.631 175 A CB -1.537 17.526 19.000 0.105 0.000 0.814 175 A HN 0.944 nan 8.150 nan 0.000 0.446 176 G N -0.327 108.574 108.800 0.168 0.000 2.479 176 G HA2 -0.153 3.807 3.960 0.001 0.000 0.220 176 G HA3 -0.153 3.807 3.960 0.001 0.000 0.220 176 G C 1.360 176.380 174.900 0.200 0.000 1.115 176 G CA 0.924 46.189 45.100 0.276 0.000 0.757 176 G HN 0.477 nan 8.290 nan 0.000 0.560 177 L N 0.069 121.279 121.223 -0.023 0.000 2.465 177 L HA 0.006 4.347 4.340 0.001 0.000 0.224 177 L C 2.354 179.069 176.870 -0.258 0.000 1.145 177 L CA 0.378 55.145 54.840 -0.122 0.000 0.834 177 L CB -0.489 41.463 42.059 -0.179 0.000 0.944 177 L HN 0.312 nan 8.230 nan 0.000 0.451 178 H N -0.500 118.364 119.070 -0.345 0.000 2.491 178 H HA -0.024 4.533 4.556 0.001 0.000 0.290 178 H C 0.336 175.272 175.328 -0.654 0.000 1.050 178 H CA 0.481 56.050 56.048 -0.798 0.000 1.309 178 H CB -0.134 28.512 29.762 -1.860 0.000 1.392 178 H HN 0.174 nan 8.280 nan 0.000 0.554 179 F N 2.494 122.398 119.950 -0.076 0.000 2.471 179 F HA 0.058 4.586 4.527 0.001 0.000 0.365 179 F C 1.220 177.055 175.800 0.058 0.000 1.095 179 F CA -0.376 57.705 58.000 0.135 0.000 1.174 179 F CB 0.664 39.787 39.000 0.205 0.000 1.105 179 F HN -0.089 nan 8.300 nan 0.000 0.535 180 T N 1.278 115.961 114.554 0.215 0.000 2.902 180 T HA 0.297 4.647 4.350 0.001 0.000 0.280 180 T C -1.931 172.843 174.700 0.122 0.000 0.992 180 T CA -2.036 60.139 62.100 0.125 0.000 1.015 180 T CB 1.630 70.551 68.868 0.088 0.000 1.044 180 T HN 0.217 nan 8.240 nan 0.000 0.520 181 P HA -0.073 nan 4.420 nan 0.000 0.218 181 P C 1.639 178.961 177.300 0.037 0.000 1.148 181 P CA 0.848 63.963 63.100 0.026 0.000 0.822 181 P CB -0.021 31.683 31.700 0.006 0.000 0.784 182 E N -0.462 119.770 120.200 0.054 0.000 2.106 182 E HA -0.158 4.193 4.350 0.001 0.000 0.192 182 E C 1.923 178.576 176.600 0.089 0.000 0.984 182 E CA 0.835 57.270 56.400 0.058 0.000 0.806 182 E CB -1.222 28.510 29.700 0.053 0.000 0.750 182 E HN 0.108 nan 8.360 nan 0.000 0.458 183 L N 0.302 121.607 121.223 0.137 0.000 2.027 183 L HA 0.138 4.478 4.340 0.001 0.000 0.206 183 L C 2.463 179.477 176.870 0.239 0.000 1.074 183 L CA 1.834 56.796 54.840 0.204 0.000 0.745 183 L CB -0.625 41.601 42.059 0.278 0.000 0.898 183 L HN 0.346 nan 8.230 nan 0.000 0.433 184 I N -0.414 120.282 120.570 0.210 0.000 2.208 184 I HA -0.284 3.887 4.170 0.001 0.000 0.245 184 I C 2.469 178.603 176.117 0.028 0.000 1.097 184 I CA 1.261 62.612 61.300 0.085 0.000 1.363 184 I CB -0.395 37.512 38.000 -0.155 0.000 1.051 184 I HN 0.339 nan 8.210 nan 0.000 0.413 185 E N 0.914 121.127 120.200 0.022 0.000 2.051 185 E HA -0.214 4.137 4.350 0.001 0.000 0.192 185 E C 2.182 178.820 176.600 0.064 0.000 0.991 185 E CA 1.147 57.559 56.400 0.021 0.000 0.799 185 E CB -0.148 29.560 29.700 0.012 0.000 0.748 185 E HN 0.490 nan 8.360 nan 0.000 0.449 186 K N 0.540 120.991 120.400 0.085 0.000 2.032 186 K HA -0.131 4.189 4.320 0.001 0.000 0.209 186 K C 2.397 179.068 176.600 0.118 0.000 1.048 186 K CA 1.000 57.341 56.287 0.090 0.000 0.927 186 K CB -0.241 32.314 32.500 0.091 0.000 0.712 186 K HN 0.079 nan 8.250 nan 0.000 0.441 187 L N 1.052 122.383 121.223 0.180 0.000 2.017 187 L HA -0.223 4.118 4.340 0.001 0.000 0.208 187 L C 2.328 179.329 176.870 0.219 0.000 1.073 187 L CA 1.469 56.445 54.840 0.225 0.000 0.745 187 L CB -0.321 41.967 42.059 0.381 0.000 0.894 187 L HN 0.137 nan 8.230 nan 0.000 0.432 188 K N -0.390 120.153 120.400 0.238 0.000 2.097 188 K HA -0.157 4.163 4.320 0.001 0.000 0.206 188 K C 2.359 179.024 176.600 0.108 0.000 1.049 188 K CA 1.163 57.565 56.287 0.192 0.000 0.933 188 K CB -0.089 32.481 32.500 0.116 0.000 0.717 188 K HN 0.020 nan 8.250 nan 0.000 0.442 189 K N 1.044 121.495 120.400 0.084 0.000 2.147 189 K HA -0.136 4.185 4.320 0.001 0.000 0.205 189 K C 1.868 178.500 176.600 0.053 0.000 1.049 189 K CA 1.288 57.609 56.287 0.057 0.000 0.936 189 K CB -0.126 32.403 32.500 0.047 0.000 0.722 189 K HN 0.262 nan 8.250 nan 0.000 0.446 190 K N -0.980 119.458 120.400 0.063 0.000 2.432 190 K HA -0.045 4.276 4.320 0.001 0.000 0.196 190 K C 1.005 177.631 176.600 0.044 0.000 1.038 190 K CA 0.876 57.192 56.287 0.048 0.000 0.986 190 K CB 0.145 32.675 32.500 0.050 0.000 0.782 190 K HN 0.413 nan 8.250 nan 0.000 0.485 191 G N 0.380 109.213 108.800 0.057 0.000 2.144 191 G HA2 -0.192 3.768 3.960 0.001 0.000 0.218 191 G HA3 -0.192 3.768 3.960 0.001 0.000 0.218 191 G C -0.135 174.789 174.900 0.040 0.000 0.988 191 G CA 0.052 45.180 45.100 0.046 0.000 0.659 191 G HN 0.126 nan 8.290 nan 0.000 0.522 192 V N 1.776 121.721 119.914 0.052 0.000 2.572 192 V HA 0.320 4.441 4.120 0.001 0.000 0.291 192 V C 0.882 176.978 176.094 0.003 0.000 1.039 192 V CA 0.174 62.469 62.300 -0.009 0.000 1.055 192 V CB 1.344 33.147 31.823 -0.034 0.000 0.969 192 V HN 0.474 nan 8.190 nan 0.000 0.482 193 Q N 2.870 122.620 119.800 -0.085 0.000 2.221 193 Q HA 0.591 4.931 4.340 0.001 0.000 0.242 193 Q C -1.376 174.475 176.000 -0.249 0.000 0.940 193 Q CA -0.395 55.396 55.803 -0.020 0.000 0.896 193 Q CB 1.848 30.581 28.738 -0.009 0.000 1.226 193 Q HN 0.608 nan 8.270 nan 0.000 0.463 194 F N -0.072 119.857 119.950 -0.034 0.000 2.546 194 F HA 0.725 5.253 4.527 0.001 0.000 0.320 194 F C -0.089 175.687 175.800 -0.039 0.000 1.076 194 F CA -0.617 57.349 58.000 -0.057 0.000 0.928 194 F CB 2.066 41.022 39.000 -0.073 0.000 1.189 194 F HN 0.584 nan 8.300 nan 0.000 0.465 195 A N 1.814 124.691 122.820 0.095 0.000 2.594 195 A HA 0.779 5.100 4.320 0.001 0.000 0.291 195 A C -1.445 176.174 177.584 0.057 0.000 1.105 195 A CA -0.754 51.324 52.037 0.068 0.000 0.694 195 A CB 1.944 20.964 19.000 0.033 0.000 1.291 195 A HN 0.776 nan 8.150 nan 0.000 0.410 196 E N -0.225 120.005 120.200 0.049 0.000 2.288 196 E HA 0.695 5.045 4.350 0.001 0.000 0.268 196 E C -0.799 175.826 176.600 0.041 0.000 0.885 196 E CA -0.891 55.532 56.400 0.038 0.000 0.767 196 E CB 2.030 31.750 29.700 0.034 0.000 1.220 196 E HN 1.089 nan 8.360 nan 0.000 0.427 197 V N -0.128 119.804 119.914 0.031 0.000 3.019 197 V HA 0.798 4.919 4.120 0.001 0.000 0.317 197 V C -0.526 175.586 176.094 0.030 0.000 1.094 197 V CA -0.773 61.556 62.300 0.050 0.000 1.000 197 V CB 1.601 33.447 31.823 0.040 0.000 1.060 197 V HN 0.597 nan 8.190 nan 0.000 0.443 198 V N 2.821 122.760 119.914 0.041 0.000 2.735 198 V HA 0.590 4.710 4.120 0.001 0.000 0.310 198 V C -0.789 175.268 176.094 -0.061 0.000 1.061 198 V CA -0.513 61.744 62.300 -0.072 0.000 0.913 198 V CB 1.669 33.390 31.823 -0.171 0.000 1.005 198 V HN 0.869 nan 8.190 nan 0.000 0.428 199 L N 4.134 125.281 121.223 -0.126 0.000 2.316 199 L HA 0.552 4.892 4.340 0.001 0.000 0.280 199 L C -0.445 176.366 176.870 -0.098 0.000 1.006 199 L CA -0.024 54.801 54.840 -0.026 0.000 0.836 199 L CB 0.872 42.942 42.059 0.017 0.000 1.221 199 L HN 0.622 nan 8.230 nan 0.000 0.418 200 H N 4.914 124.078 119.070 0.157 0.000 2.652 200 H HA 0.399 4.956 4.556 0.001 0.000 0.298 200 H C -0.788 174.649 175.328 0.181 0.000 1.076 200 H CA -0.438 55.709 56.048 0.166 0.000 1.360 200 H CB 1.537 31.416 29.762 0.194 0.000 1.421 200 H HN 0.297 nan 8.280 nan 0.000 0.464 201 V N 3.003 123.043 119.914 0.211 0.000 2.347 201 V HA 0.251 4.371 4.120 0.001 0.000 0.280 201 V C 0.967 177.152 176.094 0.151 0.000 1.021 201 V CA -0.841 61.545 62.300 0.145 0.000 0.847 201 V CB 1.551 33.422 31.823 0.080 0.000 0.990 201 V HN 0.925 nan 8.190 nan 0.000 0.444 202 G N 4.098 112.998 108.800 0.167 0.000 2.770 202 G HA2 0.703 4.664 3.960 0.001 0.000 0.307 202 G HA3 0.703 4.664 3.960 0.001 0.000 0.307 202 G C -0.321 174.651 174.900 0.120 0.000 0.863 202 G CA 0.815 46.013 45.100 0.164 0.000 1.595 202 G HN 1.630 nan 8.290 nan 0.000 0.496 221 E N 3.005 123.064 120.200 -0.235 0.000 7.439 221 E HA -0.146 4.204 4.350 0.001 0.000 0.300 221 E C -1.138 175.331 176.600 -0.217 0.000 0.813 221 E CA 0.705 56.966 56.400 -0.233 0.000 1.419 221 E CB -0.064 29.624 29.700 -0.020 0.000 0.921 221 E HN 0.666 nan 8.360 nan 0.000 0.266 222 E N 2.034 121.982 120.200 -0.420 0.000 2.275 222 E HA 0.493 4.843 4.350 0.001 0.000 0.270 222 E C -1.110 175.235 176.600 -0.426 0.000 0.882 222 E CA -0.541 55.719 56.400 -0.234 0.000 0.758 222 E CB 1.309 30.953 29.700 -0.093 0.000 1.195 222 E HN 0.144 nan 8.360 nan 0.000 0.419 223 F N 2.217 122.217 119.950 0.083 0.000 2.507 223 F HA 0.331 4.859 4.527 0.001 0.000 0.325 223 F C -0.197 175.674 175.800 0.119 0.000 1.116 223 F CA -1.137 56.881 58.000 0.030 0.000 0.930 223 F CB 0.847 39.840 39.000 -0.011 0.000 1.146 223 F HN 0.387 nan 8.300 nan 0.000 0.447 224 Y N 0.453 120.911 120.300 0.264 0.000 2.307 224 Y HA 0.611 5.162 4.550 0.001 0.000 0.324 224 Y C -0.535 175.529 175.900 0.273 0.000 1.238 224 Y CA -1.212 57.010 58.100 0.203 0.000 1.280 224 Y CB 0.660 39.184 38.460 0.107 0.000 1.248 224 Y HN 0.663 nan 8.280 nan 0.000 0.508 225 Q N 1.916 121.980 119.800 0.439 0.000 2.305 225 Q HA 0.643 4.983 4.340 0.001 0.000 0.271 225 Q C -2.265 173.942 176.000 0.345 0.000 1.046 225 Q CA -0.950 55.081 55.803 0.379 0.000 0.798 225 Q CB 2.375 31.349 28.738 0.393 0.000 1.286 225 Q HN 0.805 nan 8.270 nan 0.000 0.435 226 V N 6.115 126.244 119.914 0.359 0.000 2.325 226 V HA 0.426 4.547 4.120 0.001 0.000 0.280 226 V C -2.191 174.053 176.094 0.250 0.000 1.016 226 V CA -1.414 61.046 62.300 0.267 0.000 0.818 226 V CB 0.938 32.909 31.823 0.246 0.000 1.019 226 V HN 0.707 nan 8.190 nan 0.000 0.434 227 P HA 0.292 nan 4.420 nan 0.000 0.276 227 P C 0.612 177.980 177.300 0.114 0.000 1.261 227 P CA -0.471 62.709 63.100 0.133 0.000 0.800 227 P CB 1.523 33.286 31.700 0.105 0.000 1.066 228 K N 0.487 120.934 120.400 0.079 0.000 2.074 228 K HA -0.186 4.135 4.320 0.001 0.000 0.209 228 K C 1.875 178.512 176.600 0.061 0.000 1.048 228 K CA 1.790 58.114 56.287 0.061 0.000 0.926 228 K CB -0.161 32.359 32.500 0.033 0.000 0.713 228 K HN 0.591 nan 8.250 nan 0.000 0.444 229 E N 0.374 120.607 120.200 0.055 0.000 2.150 229 E HA -0.136 4.215 4.350 0.001 0.000 0.193 229 E C 1.713 178.346 176.600 0.055 0.000 0.985 229 E CA 1.324 57.753 56.400 0.048 0.000 0.814 229 E CB -0.600 29.124 29.700 0.041 0.000 0.752 229 E HN 0.154 nan 8.360 nan 0.000 0.466 230 T N 1.644 116.238 114.554 0.067 0.000 2.812 230 T HA -0.041 4.309 4.350 0.001 0.000 0.264 230 T C 2.193 176.938 174.700 0.074 0.000 1.042 230 T CA 1.305 63.446 62.100 0.067 0.000 1.140 230 T CB -0.233 68.680 68.868 0.075 0.000 0.870 230 T HN 0.010 nan 8.240 nan 0.000 0.445 231 V N 1.755 121.732 119.914 0.105 0.000 2.332 231 V HA -0.206 3.914 4.120 0.001 0.000 0.248 231 V C 2.662 178.806 176.094 0.083 0.000 1.055 231 V CA 1.751 64.124 62.300 0.123 0.000 1.038 231 V CB -0.621 31.309 31.823 0.179 0.000 0.651 231 V HN 0.375 nan 8.190 nan 0.000 0.450 232 R N 0.240 120.779 120.500 0.065 0.000 2.073 232 R HA -0.185 4.156 4.340 0.001 0.000 0.234 232 R C 2.415 178.739 176.300 0.040 0.000 1.134 232 R CA 1.785 57.914 56.100 0.047 0.000 0.952 232 R CB -0.187 30.136 30.300 0.039 0.000 0.850 232 R HN 0.482 nan 8.270 nan 0.000 0.433 233 K N 0.314 120.737 120.400 0.038 0.000 2.097 233 K HA -0.113 4.208 4.320 0.001 0.000 0.206 233 K C 2.194 178.807 176.600 0.022 0.000 1.049 233 K CA 1.228 57.531 56.287 0.027 0.000 0.933 233 K CB -0.119 32.397 32.500 0.026 0.000 0.717 233 K HN 0.215 nan 8.250 nan 0.000 0.442 234 L N 0.487 121.727 121.223 0.028 0.000 2.046 234 L HA -0.177 4.164 4.340 0.001 0.000 0.208 234 L C 2.746 179.632 176.870 0.027 0.000 1.077 234 L CA 1.256 56.110 54.840 0.024 0.000 0.747 234 L CB -0.374 41.702 42.059 0.029 0.000 0.896 234 L HN 0.174 nan 8.230 nan 0.000 0.432 235 R N 0.437 120.959 120.500 0.036 0.000 2.075 235 R HA -0.169 4.171 4.340 0.001 0.000 0.232 235 R C 2.136 178.451 176.300 0.025 0.000 1.126 235 R CA 1.540 57.661 56.100 0.034 0.000 0.963 235 R CB -0.068 30.256 30.300 0.041 0.000 0.858 235 R HN 0.385 nan 8.270 nan 0.000 0.435 236 E N -0.682 119.532 120.200 0.023 0.000 2.110 236 E HA -0.145 4.205 4.350 0.001 0.000 0.193 236 E C 1.828 178.436 176.600 0.013 0.000 0.988 236 E CA 1.823 58.234 56.400 0.018 0.000 0.804 236 E CB 0.014 29.725 29.700 0.018 0.000 0.745 236 E HN 0.385 nan 8.360 nan 0.000 0.458 237 T N 0.735 115.295 114.554 0.011 0.000 2.737 237 T HA -0.101 4.250 4.350 0.001 0.000 0.265 237 T C 1.791 176.496 174.700 0.009 0.000 1.038 237 T CA 0.683 62.786 62.100 0.005 0.000 1.144 237 T CB -0.049 68.817 68.868 -0.003 0.000 0.866 237 T HN 0.061 nan 8.240 nan 0.000 0.434 238 R N 1.132 121.640 120.500 0.014 0.000 2.083 238 R HA -0.088 4.253 4.340 0.001 0.000 0.237 238 R C 2.426 178.735 176.300 0.015 0.000 1.137 238 R CA 1.495 57.605 56.100 0.016 0.000 0.951 238 R CB -0.461 29.851 30.300 0.020 0.000 0.851 238 R HN 0.593 nan 8.270 nan 0.000 0.434 239 E N 0.061 120.270 120.200 0.015 0.000 2.085 239 E HA -0.185 4.166 4.350 0.001 0.000 0.194 239 E C 2.064 178.670 176.600 0.011 0.000 0.994 239 E CA 1.071 57.479 56.400 0.013 0.000 0.801 239 E CB -0.116 29.593 29.700 0.014 0.000 0.743 239 E HN 0.270 nan 8.360 nan 0.000 0.453 240 R N -0.617 119.889 120.500 0.010 0.000 2.280 240 R HA -0.029 4.311 4.340 0.001 0.000 0.207 240 R C 1.280 177.584 176.300 0.008 0.000 1.043 240 R CA 0.616 56.721 56.100 0.008 0.000 1.006 240 R CB 0.084 30.388 30.300 0.007 0.000 0.885 240 R HN 0.317 nan 8.270 nan 0.000 0.467 241 G N 0.984 109.789 108.800 0.009 0.000 2.143 241 G HA2 -0.302 3.658 3.960 0.001 0.000 0.248 241 G HA3 -0.302 3.658 3.960 0.001 0.000 0.248 241 G C -0.243 174.663 174.900 0.009 0.000 0.991 241 G CA 0.368 45.474 45.100 0.009 0.000 0.689 241 G HN 0.396 nan 8.290 nan 0.000 0.522 242 N N -0.776 117.929 118.700 0.007 0.000 2.405 242 N HA 0.659 5.399 4.740 0.001 0.000 0.269 242 N C 0.554 176.067 175.510 0.005 0.000 1.249 242 N CA -0.623 52.429 53.050 0.004 0.000 0.974 242 N CB 0.492 38.977 38.487 -0.003 0.000 1.204 242 N HN 0.254 nan 8.380 nan 0.000 0.565 243 R N 0.474 120.974 120.500 0.001 0.000 2.368 243 R HA 0.415 4.755 4.340 0.001 0.000 0.302 243 R C -0.604 175.689 176.300 -0.011 0.000 1.002 243 R CA -0.525 55.578 56.100 0.005 0.000 0.929 243 R CB 0.863 31.170 30.300 0.011 0.000 1.073 243 R HN 0.430 nan 8.270 nan 0.000 0.464 244 I N 3.401 123.971 120.570 -0.000 0.000 2.322 244 I HA 0.117 4.288 4.170 0.001 0.000 0.292 244 I C -0.388 175.716 176.117 -0.021 0.000 1.060 244 I CA -0.444 60.847 61.300 -0.015 0.000 1.309 244 I CB 1.166 39.168 38.000 0.003 0.000 1.415 244 I HN 0.201 nan 8.210 nan 0.000 0.492 245 V N 6.843 126.722 119.914 -0.058 0.000 2.311 245 V HA 0.465 4.585 4.120 0.001 0.000 0.275 245 V C 0.633 176.672 176.094 -0.092 0.000 1.022 245 V CA -0.657 61.600 62.300 -0.071 0.000 0.830 245 V CB 1.112 32.892 31.823 -0.071 0.000 1.012 245 V HN 0.806 nan 8.190 nan 0.000 0.452 246 A N 4.961 127.712 122.820 -0.115 0.000 2.363 246 A HA 0.648 4.969 4.320 0.001 0.000 0.270 246 A C -0.194 177.333 177.584 -0.095 0.000 1.121 246 A CA -0.292 51.675 52.037 -0.116 0.000 0.800 246 A CB 0.713 19.620 19.000 -0.154 0.000 1.052 246 A HN 0.683 nan 8.150 nan 0.000 0.493 247 V N 2.740 122.627 119.914 -0.045 0.000 2.294 247 V HA 0.639 4.759 4.120 0.001 0.000 0.272 247 V C 0.706 176.806 176.094 0.010 0.000 1.027 247 V CA 0.759 63.079 62.300 0.033 0.000 0.823 247 V CB -0.198 31.683 31.823 0.096 0.000 1.030 247 V HN 1.917 nan 8.190 nan 0.000 0.457 248 G N 3.884 112.675 108.800 -0.015 0.000 2.712 248 G HA2 -0.132 3.829 3.960 0.001 0.000 0.686 248 G HA3 -0.132 3.829 3.960 0.001 0.000 0.686 248 G C 0.517 175.373 174.900 -0.072 0.000 1.181 248 G CA -0.106 44.980 45.100 -0.024 0.000 0.762 248 G HN 1.024 nan 8.290 nan 0.000 0.641 249 T N -1.644 112.866 114.554 -0.073 0.000 2.915 249 T HA -0.075 4.276 4.350 0.001 0.000 0.269 249 T C 2.337 176.978 174.700 -0.098 0.000 1.071 249 T CA 2.585 64.615 62.100 -0.117 0.000 1.132 249 T CB -0.358 68.417 68.868 -0.155 0.000 0.878 249 T HN 0.832 nan 8.240 nan 0.000 0.479 250 T N 2.214 116.726 114.554 -0.069 0.000 2.708 250 T HA -0.112 4.238 4.350 0.001 0.000 0.266 250 T C 2.232 176.897 174.700 -0.059 0.000 1.037 250 T CA 1.922 63.990 62.100 -0.054 0.000 1.146 250 T CB -1.006 67.843 68.868 -0.032 0.000 0.865 250 T HN 0.503 nan 8.240 nan 0.000 0.435 251 T N 2.028 116.548 114.554 -0.057 0.000 2.665 251 T HA -0.121 4.230 4.350 0.001 0.000 0.268 251 T C 2.162 176.814 174.700 -0.078 0.000 1.035 251 T CA 1.186 63.249 62.100 -0.061 0.000 1.151 251 T CB -0.659 68.175 68.868 -0.056 0.000 0.862 251 T HN 0.151 nan 8.240 nan 0.000 0.438 252 V N 1.575 121.435 119.914 -0.090 0.000 2.287 252 V HA -0.237 3.884 4.120 0.001 0.000 0.248 252 V C 2.604 178.664 176.094 -0.057 0.000 1.053 252 V CA 1.798 64.059 62.300 -0.065 0.000 1.027 252 V CB -0.590 31.178 31.823 -0.091 0.000 0.646 252 V HN 0.431 nan 8.190 nan 0.000 0.447 253 R N -0.480 119.964 120.500 -0.094 0.000 2.096 253 R HA -0.130 4.211 4.340 0.001 0.000 0.235 253 R C 2.396 178.598 176.300 -0.163 0.000 1.127 253 R CA 1.840 57.868 56.100 -0.119 0.000 0.968 253 R CB -0.741 29.495 30.300 -0.107 0.000 0.861 253 R HN 0.492 nan 8.270 nan 0.000 0.440 254 T N 1.653 116.097 114.554 -0.184 0.000 2.737 254 T HA -0.056 4.295 4.350 0.001 0.000 0.265 254 T C 1.908 176.407 174.700 -0.335 0.000 1.038 254 T CA 1.037 62.934 62.100 -0.337 0.000 1.144 254 T CB -0.117 68.622 68.868 -0.216 0.000 0.866 254 T HN 0.112 nan 8.240 nan 0.000 0.434 255 L N 0.782 121.893 121.223 -0.185 0.000 2.046 255 L HA -0.059 4.282 4.340 0.001 0.000 0.208 255 L C 2.809 179.612 176.870 -0.113 0.000 1.077 255 L CA 1.066 55.821 54.840 -0.143 0.000 0.747 255 L CB -0.472 41.550 42.059 -0.062 0.000 0.896 255 L HN 0.155 nan 8.230 nan 0.000 0.432 256 E N -0.411 119.757 120.200 -0.053 0.000 2.208 256 E HA -0.116 4.234 4.350 0.001 0.000 0.193 256 E C 2.161 178.735 176.600 -0.044 0.000 0.988 256 E CA 1.169 57.573 56.400 0.007 0.000 0.828 256 E CB -0.283 29.474 29.700 0.094 0.000 0.763 256 E HN 0.442 nan 8.360 nan 0.000 0.478 257 T N 2.067 116.541 114.554 -0.134 0.000 2.701 257 T HA -0.113 4.238 4.350 0.001 0.000 0.263 257 T C 2.155 176.741 174.700 -0.189 0.000 1.040 257 T CA 1.468 63.473 62.100 -0.158 0.000 1.147 257 T CB -0.288 68.413 68.868 -0.278 0.000 0.865 257 T HN 0.389 nan 8.240 nan 0.000 0.426 258 I N 0.270 120.640 120.570 -0.332 0.000 2.546 258 I HA 0.123 4.294 4.170 0.001 0.000 0.255 258 I C 2.572 178.526 176.117 -0.271 0.000 1.163 258 I CA 1.039 62.072 61.300 -0.445 0.000 1.457 258 I CB -0.543 36.911 38.000 -0.910 0.000 1.092 258 I HN 0.100 nan 8.210 nan 0.000 0.434 259 A N 1.657 124.377 122.820 -0.166 0.000 2.070 259 A HA -0.073 4.248 4.320 0.001 0.000 0.220 259 A C 2.257 179.816 177.584 -0.042 0.000 1.159 259 A CA 1.235 53.226 52.037 -0.076 0.000 0.656 259 A CB -0.593 18.383 19.000 -0.039 0.000 0.800 259 A HN 0.564 nan 8.150 nan 0.000 0.453 260 R N -1.242 119.234 120.500 -0.041 0.000 2.427 260 R HA 0.432 4.772 4.340 0.001 0.000 0.262 260 R C -0.553 175.760 176.300 0.021 0.000 0.943 260 R CA -0.182 55.910 56.100 -0.013 0.000 1.081 260 R CB 0.133 30.425 30.300 -0.012 0.000 1.166 260 R HN 0.373 nan 8.270 nan 0.000 0.534 261 L N 0.824 122.072 121.223 0.041 0.000 2.313 261 L HA 0.528 4.868 4.340 0.001 0.000 0.268 261 L C -2.021 174.932 176.870 0.139 0.000 1.010 261 L CA -2.524 52.382 54.840 0.111 0.000 0.814 261 L CB 1.061 43.236 42.059 0.193 0.000 1.304 261 L HN -0.126 nan 8.230 nan 0.000 0.441 262 P HA 0.008 nan 4.420 nan 0.000 0.269 262 P C -0.811 176.597 177.300 0.181 0.000 1.215 262 P CA -0.307 62.866 63.100 0.121 0.000 0.780 262 P CB 0.403 32.154 31.700 0.084 0.000 0.898 263 E N 1.451 121.732 120.200 0.135 0.000 2.376 263 E HA 0.013 4.364 4.350 0.001 0.000 0.266 263 E C -0.517 176.117 176.600 0.058 0.000 1.009 263 E CA 0.154 56.646 56.400 0.153 0.000 0.902 263 E CB 0.274 30.030 29.700 0.093 0.000 0.972 263 E HN 0.304 nan 8.360 nan 0.000 0.439 264 Q N 2.668 122.444 119.800 -0.041 0.000 2.544 264 Q HA 0.203 4.544 4.340 0.001 0.000 0.291 264 Q C 0.095 175.938 176.000 -0.262 0.000 1.068 264 Q CA -0.856 54.764 55.803 -0.305 0.000 0.785 264 Q CB 1.515 29.830 28.738 -0.704 0.000 1.481 264 Q HN 0.538 nan 8.270 nan 0.000 0.430 265 E N 0.635 120.711 120.200 -0.206 0.000 2.299 265 E HA -0.064 4.287 4.350 0.001 0.000 0.193 265 E C -0.383 176.171 176.600 -0.077 0.000 0.998 265 E CA 0.845 57.189 56.400 -0.092 0.000 0.851 265 E CB 0.479 30.145 29.700 -0.057 0.000 0.795 265 E HN 0.515 nan 8.360 nan 0.000 0.492 266 E N -0.719 119.352 120.200 -0.214 0.000 2.388 266 E HA 0.411 4.761 4.350 0.001 0.000 0.280 266 E C -1.494 174.962 176.600 -0.239 0.000 1.019 266 E CA -0.803 55.555 56.400 -0.069 0.000 0.806 266 E CB 0.919 30.615 29.700 -0.006 0.000 1.246 266 E HN -0.138 nan 8.360 nan 0.000 0.443 267 Y N 0.010 120.384 120.300 0.124 0.000 2.442 267 Y HA 0.613 5.163 4.550 0.001 0.000 0.344 267 Y C -0.722 175.265 175.900 0.145 0.000 0.976 267 Y CA -0.935 57.267 58.100 0.170 0.000 1.040 267 Y CB 2.521 41.161 38.460 0.300 0.000 1.228 267 Y HN 0.407 nan 8.280 nan 0.000 0.451 268 V N 1.882 121.888 119.914 0.153 0.000 2.760 268 V HA 0.984 5.105 4.120 0.001 0.000 0.309 268 V C -0.106 175.813 176.094 -0.292 0.000 1.077 268 V CA -0.356 61.889 62.300 -0.091 0.000 0.910 268 V CB 1.762 33.545 31.823 -0.066 0.000 1.008 268 V HN 1.027 nan 8.190 nan 0.000 0.424 269 G N 3.525 111.883 108.800 -0.737 0.000 2.341 269 G HA2 0.481 4.442 3.960 0.001 0.000 0.299 269 G HA3 0.481 4.442 3.960 0.001 0.000 0.299 269 G C -1.953 172.690 174.900 -0.429 0.000 1.274 269 G CA -0.789 44.035 45.100 -0.461 0.000 0.853 269 G HN 0.520 nan 8.290 nan 0.000 0.493 270 K N -0.263 120.110 120.400 -0.045 0.000 2.259 270 K HA 0.671 4.992 4.320 0.001 0.000 0.252 270 K C -1.079 175.668 176.600 0.244 0.000 0.936 270 K CA -0.592 55.713 56.287 0.030 0.000 0.810 270 K CB 2.220 34.668 32.500 -0.087 0.000 1.143 270 K HN 0.475 nan 8.250 nan 0.000 0.427 271 T N 0.468 115.172 114.554 0.250 0.000 2.807 271 T HA 0.185 4.536 4.350 0.001 0.000 0.279 271 T C -0.258 174.484 174.700 0.071 0.000 0.993 271 T CA -0.574 61.632 62.100 0.177 0.000 0.970 271 T CB 0.815 69.748 68.868 0.108 0.000 0.950 271 T HN 0.417 nan 8.240 nan 0.000 0.441 272 D N 3.064 123.500 120.400 0.059 0.000 2.369 272 D HA 0.118 4.759 4.640 0.001 0.000 0.211 272 D C 0.591 176.930 176.300 0.064 0.000 1.077 272 D CA -0.122 53.903 54.000 0.042 0.000 0.842 272 D CB 0.263 41.085 40.800 0.036 0.000 0.947 272 D HN 0.394 nan 8.370 nan 0.000 0.509 273 L N 1.419 122.675 121.223 0.055 0.000 2.559 273 L HA 0.089 4.430 4.340 0.001 0.000 0.274 273 L C -0.727 176.191 176.870 0.079 0.000 1.205 273 L CA 0.238 55.114 54.840 0.061 0.000 0.907 273 L CB -0.007 42.060 42.059 0.012 0.000 1.153 273 L HN -0.204 nan 8.230 nan 0.000 0.490 274 F N 6.757 126.682 119.950 -0.042 0.000 2.402 274 F HA 0.556 5.084 4.527 0.001 0.000 0.355 274 F C -0.418 175.329 175.800 -0.088 0.000 1.123 274 F CA -0.894 57.068 58.000 -0.064 0.000 1.021 274 F CB 0.615 39.589 39.000 -0.043 0.000 1.160 274 F HN 0.336 nan 8.300 nan 0.000 0.451 275 I N 7.521 127.625 120.570 -0.776 0.000 2.321 275 I HA 0.290 4.461 4.170 0.001 0.000 0.291 275 I C -1.303 174.376 176.117 -0.730 0.000 0.998 275 I CA -0.765 60.026 61.300 -0.848 0.000 1.227 275 I CB 1.139 38.565 38.000 -0.957 0.000 1.368 275 I HN 0.590 nan 8.210 nan 0.000 0.466 276 Y N 8.482 128.472 120.300 -0.517 0.000 2.544 276 Y HA 0.481 5.031 4.550 0.001 0.000 0.342 276 Y C -2.757 173.149 175.900 0.010 0.000 1.062 276 Y CA -2.197 55.724 58.100 -0.298 0.000 1.023 276 Y CB 2.484 40.816 38.460 -0.215 0.000 1.308 276 Y HN 0.332 nan 8.280 nan 0.000 0.457 277 P HA 0.241 nan 4.420 nan 0.000 0.275 277 P C -2.702 174.667 177.300 0.115 0.000 1.227 277 P CA -1.036 62.059 63.100 -0.008 0.000 0.781 277 P CB 0.236 31.902 31.700 -0.056 0.000 0.906 278 P HA 0.385 nan 4.420 nan 0.000 0.282 278 P C -1.428 175.985 177.300 0.188 0.000 1.249 278 P CA -0.156 63.025 63.100 0.135 0.000 0.806 278 P CB 0.713 32.463 31.700 0.083 0.000 0.984 279 F N 0.832 120.790 119.950 0.013 0.000 2.581 279 F HA 0.346 4.874 4.527 0.001 0.000 0.311 279 F C -0.457 175.253 175.800 -0.149 0.000 1.113 279 F CA -0.963 56.962 58.000 -0.125 0.000 0.935 279 F CB 2.365 41.211 39.000 -0.257 0.000 1.232 279 F HN 0.185 nan 8.300 nan 0.000 0.445 280 E N 4.452 124.307 120.200 -0.575 0.000 2.115 280 E HA 0.325 4.675 4.350 0.001 0.000 0.282 280 E C -1.655 174.721 176.600 -0.374 0.000 0.987 280 E CA -0.223 55.991 56.400 -0.310 0.000 0.797 280 E CB 0.374 29.895 29.700 -0.298 0.000 1.086 280 E HN 0.365 nan 8.360 nan 0.000 0.397 281 F N 4.480 124.492 119.950 0.104 0.000 2.413 281 F HA 0.271 4.799 4.527 0.001 0.000 0.359 281 F C 1.337 177.192 175.800 0.091 0.000 1.122 281 F CA -0.243 57.885 58.000 0.212 0.000 1.160 281 F CB 1.169 40.363 39.000 0.325 0.000 1.146 281 F HN 0.525 nan 8.300 nan 0.000 0.514 282 K N 2.448 122.925 120.400 0.129 0.000 2.243 282 K HA 0.123 4.444 4.320 0.001 0.000 0.201 282 K C 1.357 178.012 176.600 0.093 0.000 1.051 282 K CA 0.829 57.156 56.287 0.066 0.000 0.970 282 K CB 0.352 32.850 32.500 -0.003 0.000 0.755 282 K HN 0.625 nan 8.250 nan 0.000 0.465 283 L N 0.082 121.385 121.223 0.134 0.000 2.685 283 L HA 0.150 4.490 4.340 0.001 0.000 0.235 283 L C -0.083 176.863 176.870 0.127 0.000 1.070 283 L CA -0.016 54.882 54.840 0.097 0.000 0.888 283 L CB 1.256 43.343 42.059 0.047 0.000 1.203 283 L HN -0.176 nan 8.230 nan 0.000 0.499 284 V N 1.191 121.237 119.914 0.220 0.000 2.385 284 V HA 0.084 4.204 4.120 0.001 0.000 0.269 284 V C 0.302 176.556 176.094 0.266 0.000 1.043 284 V CA -0.177 62.239 62.300 0.193 0.000 0.906 284 V CB 1.225 33.153 31.823 0.174 0.000 0.995 284 V HN 0.187 nan 8.190 nan 0.000 0.467 285 D N 3.278 123.779 120.400 0.168 0.000 2.327 285 D HA 0.319 4.960 4.640 0.001 0.000 0.205 285 D C 0.632 177.069 176.300 0.230 0.000 0.989 285 D CA 0.873 54.972 54.000 0.164 0.000 0.873 285 D CB 1.135 41.984 40.800 0.082 0.000 0.955 285 D HN 0.648 nan 8.370 nan 0.000 0.515 286 A N 0.243 123.179 122.820 0.194 0.000 2.610 286 A HA 0.615 4.935 4.320 0.001 0.000 0.291 286 A C -2.142 175.349 177.584 -0.155 0.000 1.086 286 A CA -0.615 51.501 52.037 0.132 0.000 0.677 286 A CB 1.723 20.744 19.000 0.036 0.000 1.278 286 A HN 0.036 nan 8.150 nan 0.000 0.414 287 L N 0.903 121.964 121.223 -0.270 0.000 2.476 287 L HA 0.698 5.039 4.340 0.001 0.000 0.269 287 L C -1.533 175.180 176.870 -0.261 0.000 0.965 287 L CA -0.325 54.240 54.840 -0.460 0.000 0.845 287 L CB 1.954 43.401 42.059 -1.020 0.000 1.259 287 L HN 0.544 nan 8.230 nan 0.000 0.403 288 V N 4.012 123.835 119.914 -0.152 0.000 2.394 288 V HA 0.846 4.967 4.120 0.001 0.000 0.282 288 V C 0.181 176.234 176.094 -0.068 0.000 1.031 288 V CA -0.137 62.120 62.300 -0.072 0.000 0.881 288 V CB 1.332 33.223 31.823 0.114 0.000 0.982 288 V HN 0.917 nan 8.190 nan 0.000 0.451 289 T N 3.355 117.837 114.554 -0.120 0.000 2.802 289 T HA 0.382 4.733 4.350 0.001 0.000 0.311 289 T C -0.768 173.792 174.700 -0.233 0.000 1.405 289 T CA -0.669 61.369 62.100 -0.103 0.000 1.016 289 T CB 1.684 70.522 68.868 -0.050 0.000 1.352 289 T HN 0.602 nan 8.240 nan 0.000 0.498 290 N N 0.568 119.122 118.700 -0.243 0.000 2.347 290 N HA 0.404 5.144 4.740 0.001 0.000 0.253 290 N C -0.686 174.363 175.510 -0.768 0.000 1.274 290 N CA -0.254 52.582 53.050 -0.356 0.000 0.941 290 N CB 0.033 38.406 38.487 -0.190 0.000 1.200 290 N HN 0.473 nan 8.380 nan 0.000 0.514 291 F N 1.074 120.721 119.950 -0.505 0.000 2.424 291 F HA 0.155 4.682 4.527 0.001 0.000 0.356 291 F C 1.178 176.924 175.800 -0.090 0.000 1.110 291 F CA -0.140 57.568 58.000 -0.487 0.000 1.161 291 F CB 0.373 38.831 39.000 -0.903 0.000 1.115 291 F HN 0.161 nan 8.300 nan 0.000 0.507 292 H N 3.667 123.115 119.070 0.631 0.000 2.517 292 H HA 0.450 5.007 4.556 0.001 0.000 0.346 292 H C 0.022 175.771 175.328 0.702 0.000 1.222 292 H CA -0.793 55.591 56.048 0.560 0.000 1.314 292 H CB 1.205 31.167 29.762 0.334 0.000 1.609 292 H HN 0.419 nan 8.280 nan 0.000 0.571 293 L N 1.858 123.440 121.223 0.597 0.000 2.439 293 L HA 0.221 4.561 4.340 0.001 0.000 0.261 293 L C -1.978 175.084 176.870 0.320 0.000 1.153 293 L CA -1.920 53.143 54.840 0.371 0.000 0.808 293 L CB 0.144 42.270 42.059 0.113 0.000 1.126 293 L HN 0.289 nan 8.230 nan 0.000 0.460 294 P HA -0.029 nan 4.420 nan 0.000 0.261 294 P C -0.275 177.066 177.300 0.069 0.000 1.173 294 P CA 0.443 63.486 63.100 -0.095 0.000 0.760 294 P CB 0.310 31.741 31.700 -0.447 0.000 0.783 295 R N -0.724 119.880 120.500 0.174 0.000 3.994 295 R HA -0.157 4.184 4.340 0.001 0.000 0.403 295 R C 0.283 176.650 176.300 0.112 0.000 1.126 295 R CA 1.021 57.220 56.100 0.165 0.000 1.143 295 R CB -2.637 27.726 30.300 0.105 0.000 1.695 295 R HN 0.690 nan 8.270 nan 0.000 0.555 296 S N -0.465 115.302 115.700 0.113 0.000 2.592 296 S HA 0.203 4.673 4.470 0.001 0.000 0.271 296 S C 1.671 176.270 174.600 -0.002 0.000 1.326 296 S CA -0.151 58.095 58.200 0.077 0.000 1.024 296 S CB 1.613 64.890 63.200 0.129 0.000 0.921 296 S HN 0.282 nan 8.310 nan 0.000 0.527 297 T N -0.080 114.479 114.554 0.008 0.000 2.962 297 T HA -0.039 4.311 4.350 0.001 0.000 0.270 297 T C 1.617 176.229 174.700 -0.147 0.000 1.088 297 T CA 0.807 62.898 62.100 -0.016 0.000 1.127 297 T CB -0.753 68.187 68.868 0.120 0.000 0.883 297 T HN 0.548 nan 8.240 nan 0.000 0.493 298 L N -0.230 120.887 121.223 -0.177 0.000 2.093 298 L HA 0.073 4.414 4.340 0.001 0.000 0.208 298 L C 2.594 179.235 176.870 -0.382 0.000 1.085 298 L CA 0.722 55.320 54.840 -0.403 0.000 0.755 298 L CB -0.691 40.944 42.059 -0.706 0.000 0.904 298 L HN 0.252 nan 8.230 nan 0.000 0.435 299 L N -0.055 121.068 121.223 -0.168 0.000 2.083 299 L HA -0.187 4.154 4.340 0.001 0.000 0.209 299 L C 2.446 179.173 176.870 -0.238 0.000 1.083 299 L CA 1.740 56.530 54.840 -0.083 0.000 0.752 299 L CB -0.385 41.695 42.059 0.035 0.000 0.899 299 L HN 0.161 nan 8.230 nan 0.000 0.433 300 M N -1.341 117.992 119.600 -0.445 0.000 2.159 300 M HA -0.219 4.261 4.480 0.001 0.000 0.263 300 M C 2.234 178.288 176.300 -0.410 0.000 1.063 300 M CA 1.890 56.754 55.300 -0.728 0.000 1.110 300 M CB -0.485 31.670 32.600 -0.741 0.000 1.374 300 M HN 0.399 nan 8.290 nan 0.000 0.411 301 L N -0.025 121.005 121.223 -0.322 0.000 2.027 301 L HA -0.165 4.176 4.340 0.001 0.000 0.206 301 L C 2.250 179.064 176.870 -0.093 0.000 1.074 301 L CA 1.126 55.828 54.840 -0.230 0.000 0.745 301 L CB -0.134 41.773 42.059 -0.252 0.000 0.898 301 L HN 0.028 nan 8.230 nan 0.000 0.433 302 V N 0.409 120.260 119.914 -0.106 0.000 2.407 302 V HA -0.271 3.850 4.120 0.001 0.000 0.248 302 V C 2.839 178.949 176.094 0.026 0.000 1.055 302 V CA 1.567 63.851 62.300 -0.026 0.000 1.049 302 V CB -1.098 30.739 31.823 0.023 0.000 0.662 302 V HN 0.611 nan 8.190 nan 0.000 0.455 303 A N 0.137 122.954 122.820 -0.006 0.000 1.933 303 A HA -0.128 4.192 4.320 0.001 0.000 0.218 303 A C 2.434 180.064 177.584 0.078 0.000 1.175 303 A CA 2.047 54.115 52.037 0.052 0.000 0.628 303 A CB -0.719 18.385 19.000 0.172 0.000 0.814 303 A HN 0.572 nan 8.150 nan 0.000 0.444 304 A N -1.502 121.365 122.820 0.077 0.000 1.933 304 A HA -0.027 4.293 4.320 0.001 0.000 0.218 304 A C 2.027 179.806 177.584 0.325 0.000 1.175 304 A CA 1.582 53.745 52.037 0.210 0.000 0.628 304 A CB -0.621 18.523 19.000 0.240 0.000 0.814 304 A HN 0.625 nan 8.150 nan 0.000 0.444 305 F N 0.377 120.322 119.950 -0.009 0.000 2.163 305 F HA 0.116 4.644 4.527 0.001 0.000 0.297 305 F C 2.368 178.072 175.800 -0.160 0.000 1.094 305 F CA 1.283 59.049 58.000 -0.390 0.000 1.290 305 F CB -0.126 38.470 39.000 -0.673 0.000 1.017 305 F HN 0.216 nan 8.300 nan 0.000 0.483 306 A N -0.376 122.446 122.820 0.004 0.000 2.095 306 A HA 0.504 4.825 4.320 0.001 0.000 0.212 306 A C 1.030 178.694 177.584 0.134 0.000 1.162 306 A CA 0.693 52.758 52.037 0.048 0.000 0.753 306 A CB -0.901 18.143 19.000 0.073 0.000 0.840 306 A HN 0.841 nan 8.150 nan 0.000 0.468 307 G N -0.398 108.458 108.800 0.094 0.000 3.225 307 G HA2 -0.113 3.847 3.960 0.001 0.000 0.686 307 G HA3 -0.113 3.847 3.960 0.001 0.000 0.686 307 G C 0.224 175.190 174.900 0.110 0.000 1.105 307 G CA 0.144 45.308 45.100 0.106 0.000 0.831 307 G HN 0.342 nan 8.290 nan 0.000 0.578 308 K N 0.493 120.934 120.400 0.068 0.000 2.026 308 K HA -0.123 4.197 4.320 0.001 0.000 0.208 308 K C 1.818 178.429 176.600 0.018 0.000 1.048 308 K CA 1.934 58.242 56.287 0.035 0.000 0.929 308 K CB -0.113 32.373 32.500 -0.023 0.000 0.713 308 K HN 0.514 nan 8.250 nan 0.000 0.439 309 D N 0.108 120.530 120.400 0.037 0.000 2.144 309 D HA -0.155 4.485 4.640 0.001 0.000 0.200 309 D C 1.675 178.055 176.300 0.133 0.000 0.978 309 D CA 0.766 54.795 54.000 0.049 0.000 0.833 309 D CB -0.264 40.562 40.800 0.043 0.000 0.961 309 D HN 0.182 nan 8.370 nan 0.000 0.470 310 F N 1.379 121.319 119.950 -0.016 0.000 2.113 310 F HA -0.120 4.408 4.527 0.001 0.000 0.297 310 F C 2.222 178.029 175.800 0.011 0.000 1.103 310 F CA 0.643 58.640 58.000 -0.005 0.000 1.248 310 F CB -0.664 38.328 39.000 -0.015 0.000 0.999 310 F HN -0.198 nan 8.300 nan 0.000 0.475 311 V N 0.587 120.477 119.914 -0.040 0.000 2.427 311 V HA -0.263 3.858 4.120 0.001 0.000 0.248 311 V C 2.307 178.369 176.094 -0.054 0.000 1.051 311 V CA 1.685 63.910 62.300 -0.125 0.000 1.048 311 V CB -0.299 31.478 31.823 -0.075 0.000 0.666 311 V HN 0.273 nan 8.190 nan 0.000 0.456 312 M N -0.474 119.093 119.600 -0.055 0.000 2.175 312 M HA -0.149 4.332 4.480 0.001 0.000 0.264 312 M C 2.091 178.399 176.300 0.014 0.000 1.063 312 M CA 2.016 57.283 55.300 -0.055 0.000 1.119 312 M CB -1.362 31.202 32.600 -0.059 0.000 1.377 312 M HN 0.576 nan 8.290 nan 0.000 0.415 313 E N 0.532 120.752 120.200 0.032 0.000 2.058 313 E HA -0.169 4.181 4.350 0.001 0.000 0.194 313 E C 2.005 178.622 176.600 0.029 0.000 0.997 313 E CA 1.552 57.984 56.400 0.054 0.000 0.801 313 E CB 0.029 29.795 29.700 0.110 0.000 0.746 313 E HN 0.403 nan 8.360 nan 0.000 0.450 314 A N 0.084 122.878 122.820 -0.043 0.000 1.908 314 A HA -0.187 4.133 4.320 0.001 0.000 0.218 314 A C 1.955 179.544 177.584 0.008 0.000 1.181 314 A CA 1.509 53.496 52.037 -0.084 0.000 0.627 314 A CB -0.947 17.903 19.000 -0.249 0.000 0.818 314 A HN 0.462 nan 8.150 nan 0.000 0.445 315 Y N -0.227 120.000 120.300 -0.122 0.000 2.242 315 Y HA -0.100 4.451 4.550 0.001 0.000 0.291 315 Y C 2.641 178.491 175.900 -0.083 0.000 1.137 315 Y CA 1.443 59.472 58.100 -0.119 0.000 1.181 315 Y CB -0.261 37.972 38.460 -0.378 0.000 0.989 315 Y HN 0.238 nan 8.280 nan 0.000 0.527 316 R N -0.249 120.304 120.500 0.089 0.000 2.081 316 R HA -0.150 4.190 4.340 0.001 0.000 0.235 316 R C 2.044 178.384 176.300 0.066 0.000 1.131 316 R CA 1.278 57.429 56.100 0.086 0.000 0.960 316 R CB -0.173 30.174 30.300 0.078 0.000 0.856 316 R HN 0.253 nan 8.270 nan 0.000 0.436 317 E N 0.562 120.789 120.200 0.044 0.000 2.110 317 E HA -0.137 4.213 4.350 0.001 0.000 0.193 317 E C 1.905 178.501 176.600 -0.006 0.000 0.988 317 E CA 1.269 57.692 56.400 0.039 0.000 0.804 317 E CB -0.123 29.629 29.700 0.088 0.000 0.745 317 E HN 0.313 nan 8.360 nan 0.000 0.458 318 A N 0.659 123.401 122.820 -0.130 0.000 1.902 318 A HA -0.142 4.179 4.320 0.001 0.000 0.217 318 A C 2.602 180.232 177.584 0.076 0.000 1.181 318 A CA 1.503 53.344 52.037 -0.328 0.000 0.623 318 A CB -0.653 17.813 19.000 -0.889 0.000 0.818 318 A HN 0.148 nan 8.150 nan 0.000 0.443 319 V N 0.277 120.290 119.914 0.165 0.000 2.295 319 V HA -0.270 3.850 4.120 0.001 0.000 0.246 319 V C 2.548 178.707 176.094 0.107 0.000 1.049 319 V CA 2.382 64.781 62.300 0.165 0.000 1.024 319 V CB -0.647 31.252 31.823 0.126 0.000 0.648 319 V HN 0.685 nan 8.190 nan 0.000 0.447 320 K N 0.183 120.631 120.400 0.081 0.000 2.057 320 K HA -0.161 4.159 4.320 0.001 0.000 0.207 320 K C 2.150 178.779 176.600 0.049 0.000 1.049 320 K CA 1.508 57.827 56.287 0.053 0.000 0.931 320 K CB -0.078 32.447 32.500 0.041 0.000 0.714 320 K HN 0.347 nan 8.250 nan 0.000 0.440 321 R N 0.018 120.562 120.500 0.073 0.000 2.310 321 R HA 0.145 4.486 4.340 0.001 0.000 0.202 321 R C -0.237 176.112 176.300 0.081 0.000 0.933 321 R CA -0.022 56.117 56.100 0.064 0.000 1.054 321 R CB 0.337 30.684 30.300 0.079 0.000 0.985 321 R HN 0.134 nan 8.270 nan 0.000 0.489 322 R N -0.764 119.810 120.500 0.124 0.000 3.527 322 R HA -0.176 4.165 4.340 0.001 0.000 0.288 322 R C -1.004 175.353 176.300 0.095 0.000 1.146 322 R CA 0.492 56.651 56.100 0.098 0.000 0.778 322 R CB -2.953 27.364 30.300 0.028 0.000 1.289 322 R HN 0.206 nan 8.270 nan 0.000 0.454 323 Y N 1.093 121.353 120.300 -0.068 0.000 2.511 323 Y HA 0.069 4.619 4.550 0.001 0.000 0.347 323 Y C 1.752 177.615 175.900 -0.060 0.000 1.257 323 Y CA 0.439 58.406 58.100 -0.222 0.000 1.469 323 Y CB 0.488 38.518 38.460 -0.716 0.000 1.353 323 Y HN -0.043 nan 8.280 nan 0.000 0.617 324 R N 1.455 121.969 120.500 0.023 0.000 2.428 324 R HA 0.469 4.809 4.340 0.001 0.000 0.294 324 R C -1.464 174.882 176.300 0.077 0.000 1.000 324 R CA -0.610 55.587 56.100 0.162 0.000 0.960 324 R CB 0.809 31.180 30.300 0.119 0.000 1.076 324 R HN 0.358 nan 8.270 nan 0.000 0.475 325 F N 1.585 121.597 119.950 0.103 0.000 2.575 325 F HA 0.496 5.023 4.527 0.001 0.000 0.330 325 F C 0.342 176.336 175.800 0.324 0.000 1.056 325 F CA -0.697 57.421 58.000 0.197 0.000 0.964 325 F CB 0.664 39.785 39.000 0.201 0.000 1.258 325 F HN 0.443 nan 8.300 nan 0.000 0.484 326 F N 0.040 120.164 119.950 0.290 0.000 2.183 326 F HA -0.347 4.180 4.527 0.001 0.000 0.318 326 F C 1.478 177.285 175.800 0.013 0.000 0.695 326 F CA 0.580 58.678 58.000 0.163 0.000 0.912 326 F CB -1.075 38.034 39.000 0.183 0.000 4.135 326 F HN 0.405 nan 8.300 nan 0.000 0.137 327 S N -0.002 115.220 115.700 -0.797 0.000 2.402 327 S HA -0.146 4.325 4.470 0.001 0.000 0.233 327 S C 1.184 175.241 174.600 -0.906 0.000 1.030 327 S CA 2.044 59.662 58.200 -0.970 0.000 1.003 327 S CB -0.432 61.912 63.200 -1.426 0.000 0.813 327 S HN 0.390 nan 8.310 nan 0.000 0.477 328 F N 0.636 120.554 119.950 -0.053 0.000 2.654 328 F HA 0.389 4.917 4.527 0.001 0.000 0.303 328 F C 1.529 177.341 175.800 0.021 0.000 1.099 328 F CA -0.575 57.401 58.000 -0.039 0.000 1.270 328 F CB -0.004 38.989 39.000 -0.010 0.000 1.024 328 F HN 0.129 nan 8.300 nan 0.000 0.548 329 G N -0.446 108.444 108.800 0.150 0.000 2.582 329 G HA2 0.170 4.130 3.960 0.001 0.000 0.232 329 G HA3 0.170 4.130 3.960 0.001 0.000 0.232 329 G C -0.316 174.712 174.900 0.213 0.000 1.458 329 G CA -0.403 44.803 45.100 0.177 0.000 1.062 329 G HN -0.077 nan 8.290 nan 0.000 0.566 330 D N -0.444 120.055 120.400 0.165 0.000 2.478 330 D HA 0.561 5.202 4.640 0.001 0.000 0.269 330 D C 0.355 176.747 176.300 0.154 0.000 1.232 330 D CA 0.236 54.341 54.000 0.176 0.000 1.059 330 D CB 1.453 42.351 40.800 0.164 0.000 1.104 330 D HN 0.480 nan 8.370 nan 0.000 0.566 331 A N -0.104 122.723 122.820 0.013 0.000 2.386 331 A HA 0.688 5.009 4.320 0.001 0.000 0.308 331 A C -0.954 176.537 177.584 -0.154 0.000 1.128 331 A CA -0.636 51.288 52.037 -0.189 0.000 0.789 331 A CB 1.755 20.516 19.000 -0.397 0.000 1.325 331 A HN 0.520 nan 8.150 nan 0.000 0.437 332 M N 1.597 120.953 119.600 -0.407 0.000 2.326 332 M HA 0.636 5.116 4.480 0.001 0.000 0.306 332 M C -2.136 173.963 176.300 -0.334 0.000 1.054 332 M CA -0.926 54.096 55.300 -0.464 0.000 0.922 332 M CB 1.598 33.730 32.600 -0.780 0.000 1.632 332 M HN 0.670 nan 8.290 nan 0.000 0.436 333 L N 6.749 127.772 121.223 -0.333 0.000 2.287 333 L HA 0.624 4.964 4.340 0.001 0.000 0.287 333 L C -1.669 175.013 176.870 -0.313 0.000 1.022 333 L CA -0.130 54.517 54.840 -0.322 0.000 0.814 333 L CB 1.221 43.030 42.059 -0.415 0.000 1.217 333 L HN 0.713 nan 8.230 nan 0.000 0.420 334 I N 6.392 126.842 120.570 -0.200 0.000 2.330 334 I HA 0.369 4.540 4.170 0.001 0.000 0.289 334 I C -0.235 175.892 176.117 0.016 0.000 1.001 334 I CA -0.233 61.025 61.300 -0.072 0.000 1.193 334 I CB 1.148 39.214 38.000 0.110 0.000 1.345 334 I HN 0.535 nan 8.210 nan 0.000 0.461 335 L N 0.000 121.174 121.223 -0.081 0.000 2.949 335 L HA 0.000 4.341 4.340 0.001 0.000 0.249 335 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 335 L CB 0.000 41.991 42.059 -0.114 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502