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 3fa3_1_C DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE L 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 3 M N 0.360 119.965 119.600 0.009 0.000 2.242 3 M HA 0.423 6.289 4.480 2.309 0.000 0.344 3 M C -0.143 176.164 176.300 0.012 0.000 1.140 3 M CA -0.356 54.949 55.300 0.010 0.000 1.160 3 M CB 1.073 33.678 32.600 0.009 0.000 1.491 3 M HN 0.125 nan 8.290 nan 0.000 0.459 4 V N 1.161 121.083 119.914 0.012 0.000 2.919 4 V HA 0.690 6.195 4.120 2.309 0.000 0.316 4 V C -0.161 175.943 176.094 0.017 0.000 1.077 4 V CA -0.455 61.854 62.300 0.015 0.000 0.977 4 V CB 2.336 34.168 31.823 0.014 0.000 1.039 4 V HN 0.909 nan 8.190 nan 0.000 0.441 5 T N 0.856 115.423 114.554 0.022 0.000 2.864 5 T HA 0.618 6.353 4.350 2.309 0.000 0.299 5 T C 0.477 175.194 174.700 0.029 0.000 1.166 5 T CA 0.310 62.425 62.100 0.025 0.000 1.007 5 T CB 1.859 70.746 68.868 0.032 0.000 1.219 5 T HN 0.835 nan 8.240 nan 0.000 0.506 6 A N 1.545 124.383 122.820 0.030 0.000 2.218 6 A HA 0.510 6.215 4.320 2.309 0.000 0.209 6 A C 2.373 179.982 177.584 0.042 0.000 1.168 6 A CA 1.331 53.386 52.037 0.032 0.000 0.804 6 A CB -0.968 18.049 19.000 0.028 0.000 0.834 6 A HN 1.170 nan 8.150 nan 0.000 0.482 7 A N 0.608 123.460 122.820 0.053 0.000 1.915 7 A HA -0.279 5.426 4.320 2.309 0.000 0.220 7 A C 2.464 180.078 177.584 0.051 0.000 1.198 7 A CA 2.925 55.001 52.037 0.065 0.000 0.647 7 A CB -1.567 17.480 19.000 0.078 0.000 0.825 7 A HN 0.824 nan 8.150 nan 0.000 0.456 8 T N -2.857 111.722 114.554 0.043 0.000 2.915 8 T HA -0.068 5.667 4.350 2.309 0.000 0.269 8 T C 1.918 176.637 174.700 0.032 0.000 1.071 8 T CA 1.684 63.806 62.100 0.037 0.000 1.132 8 T CB -0.511 68.376 68.868 0.032 0.000 0.878 8 T HN 0.395 nan 8.240 nan 0.000 0.479 9 S N 1.861 117.579 115.700 0.030 0.000 2.357 9 S HA 0.087 5.942 4.470 2.309 0.000 0.221 9 S C 1.845 176.460 174.600 0.025 0.000 1.031 9 S CA 0.871 59.086 58.200 0.026 0.000 0.982 9 S CB -0.577 62.637 63.200 0.024 0.000 0.853 9 S HN 0.372 nan 8.310 nan 0.000 0.458 10 L N 2.118 123.358 121.223 0.027 0.000 2.093 10 L HA 0.089 5.815 4.340 2.309 0.000 0.208 10 L C 2.350 179.233 176.870 0.022 0.000 1.085 10 L CA 1.607 56.460 54.840 0.022 0.000 0.755 10 L CB -0.431 41.644 42.059 0.027 0.000 0.904 10 L HN 0.158 nan 8.230 nan 0.000 0.435 11 R N -0.849 119.669 120.500 0.030 0.000 2.073 11 R HA -0.123 5.602 4.340 2.309 0.000 0.229 11 R C 2.459 178.777 176.300 0.030 0.000 1.120 11 R CA 1.214 57.333 56.100 0.032 0.000 0.967 11 R CB -0.177 30.148 30.300 0.040 0.000 0.862 11 R HN 0.250 nan 8.270 nan 0.000 0.436 12 R N -0.088 120.429 120.500 0.029 0.000 2.091 12 R HA -0.087 5.639 4.340 2.309 0.000 0.238 12 R C 2.263 178.579 176.300 0.026 0.000 1.136 12 R CA 1.785 57.902 56.100 0.027 0.000 0.959 12 R CB -0.287 30.028 30.300 0.025 0.000 0.856 12 R HN 0.330 nan 8.270 nan 0.000 0.437 13 A N 0.570 123.404 122.820 0.024 0.000 1.929 13 A HA -0.077 5.628 4.320 2.309 0.000 0.216 13 A C 2.053 179.653 177.584 0.025 0.000 1.176 13 A CA 0.864 52.915 52.037 0.024 0.000 0.628 13 A CB -0.482 18.530 19.000 0.020 0.000 0.816 13 A HN 0.239 nan 8.150 nan 0.000 0.444 14 L N -0.653 120.582 121.223 0.019 0.000 2.351 14 L HA -0.251 5.474 4.340 2.309 0.000 0.220 14 L C 2.288 179.175 176.870 0.028 0.000 1.127 14 L CA 1.579 56.429 54.840 0.016 0.000 0.786 14 L CB -0.406 41.657 42.059 0.007 0.000 0.914 14 L HN 0.532 nan 8.230 nan 0.000 0.443 15 E N -0.880 119.339 120.200 0.032 0.000 2.216 15 E HA -0.062 5.674 4.350 2.309 0.000 0.192 15 E C 0.733 177.353 176.600 0.034 0.000 0.973 15 E CA -0.134 56.287 56.400 0.035 0.000 0.851 15 E CB 0.144 29.864 29.700 0.034 0.000 0.804 15 E HN 0.253 nan 8.360 nan 0.000 0.477 16 N N 1.877 120.597 118.700 0.033 0.000 2.411 16 N HA 0.012 6.137 4.740 2.309 0.000 0.259 16 N C -2.084 173.449 175.510 0.039 0.000 1.103 16 N CA -1.864 51.206 53.050 0.033 0.000 0.954 16 N CB 1.046 39.553 38.487 0.032 0.000 1.085 16 N HN -0.143 nan 8.380 nan 0.000 0.485 17 P HA 0.158 nan 4.420 nan 0.000 0.257 17 P C -0.433 176.893 177.300 0.043 0.000 1.281 17 P CA 0.262 63.386 63.100 0.040 0.000 0.826 17 P CB 0.496 32.214 31.700 0.030 0.000 1.237 18 D N -0.935 119.491 120.400 0.044 0.000 2.354 18 D HA 0.044 6.070 4.640 2.309 0.000 0.209 18 D C 0.397 176.748 176.300 0.084 0.000 1.015 18 D CA 0.474 54.503 54.000 0.049 0.000 0.867 18 D CB 0.172 40.992 40.800 0.034 0.000 0.933 18 D HN 0.073 nan 8.370 nan 0.000 0.520 19 S N 0.514 116.268 115.700 0.090 0.000 2.545 19 S HA 0.334 6.189 4.470 2.309 0.000 0.275 19 S C -0.564 174.148 174.600 0.187 0.000 1.299 19 S CA -0.483 57.783 58.200 0.110 0.000 1.048 19 S CB 0.726 63.967 63.200 0.068 0.000 0.938 19 S HN 0.118 nan 8.310 nan 0.000 0.496 20 F N 5.221 125.180 119.950 0.015 0.000 2.553 20 F HA 0.495 6.407 4.527 2.310 0.000 0.335 20 F C -1.144 174.667 175.800 0.018 0.000 1.148 20 F CA -1.229 56.780 58.000 0.015 0.000 0.963 20 F CB 0.537 39.551 39.000 0.024 0.000 1.217 20 F HN 0.284 nan 8.300 nan 0.000 0.441 21 I N 7.572 127.851 120.570 -0.486 0.000 2.379 21 I HA 0.209 5.765 4.170 2.309 0.000 0.290 21 I C -0.208 175.552 176.117 -0.595 0.000 1.063 21 I CA -0.541 60.523 61.300 -0.393 0.000 1.351 21 I CB 0.750 38.609 38.000 -0.235 0.000 1.410 21 I HN 0.424 nan 8.210 nan 0.000 0.505 22 V N 7.240 126.946 119.914 -0.348 0.000 2.347 22 V HA 0.824 6.329 4.120 2.309 0.000 0.280 22 V C -0.048 176.049 176.094 0.004 0.000 1.021 22 V CA -0.292 61.890 62.300 -0.197 0.000 0.847 22 V CB 1.250 33.094 31.823 0.035 0.000 0.990 22 V HN 0.849 nan 8.190 nan 0.000 0.444 23 A N 9.231 132.012 122.820 -0.066 0.000 2.332 23 A HA 0.923 6.629 4.320 2.309 0.000 0.300 23 A C -2.990 174.586 177.584 -0.014 0.000 1.153 23 A CA -1.633 50.387 52.037 -0.028 0.000 0.764 23 A CB 1.717 20.694 19.000 -0.039 0.000 1.174 23 A HN 0.692 nan 8.150 nan 0.000 0.467 24 P HA 0.352 nan 4.420 nan 0.000 0.279 24 P C 0.411 177.733 177.300 0.037 0.000 1.252 24 P CA -0.034 63.026 63.100 -0.067 0.000 0.811 24 P CB 1.166 32.544 31.700 -0.538 0.000 1.035 25 G N 0.831 109.712 108.800 0.136 0.000 2.354 25 G HA2 0.450 5.796 3.960 2.309 0.000 0.266 25 G HA3 0.450 5.796 3.960 2.309 0.000 0.266 25 G C 0.077 175.042 174.900 0.108 0.000 1.242 25 G CA -0.243 44.960 45.100 0.171 0.000 0.923 25 G HN 0.476 nan 8.290 nan 0.000 0.476 26 V N 1.341 121.288 119.914 0.055 0.000 3.113 26 V HA 0.862 6.368 4.120 2.309 0.000 0.316 26 V C -0.016 176.123 176.094 0.076 0.000 1.125 26 V CA -0.988 61.344 62.300 0.055 0.000 1.026 26 V CB 1.798 33.581 31.823 -0.066 0.000 1.080 26 V HN 1.095 nan 8.190 nan 0.000 0.444 27 Y N -0.294 119.977 120.300 -0.048 0.000 3.024 27 Y HA 0.623 6.560 4.550 2.312 0.000 0.283 27 Y C -0.650 175.227 175.900 -0.037 0.000 1.040 27 Y CA -0.201 57.873 58.100 -0.042 0.000 1.283 27 Y CB -0.210 38.254 38.460 0.007 0.000 1.367 27 Y HN 0.913 nan 8.280 nan 0.000 0.589 28 D N -1.194 118.964 120.400 -0.403 0.000 2.890 28 D HA 0.192 6.217 4.640 2.309 0.000 0.306 28 D C 0.914 177.054 176.300 -0.267 0.000 1.280 28 D CA -0.157 53.660 54.000 -0.305 0.000 0.742 28 D CB 0.527 41.117 40.800 -0.350 0.000 1.266 28 D HN 0.115 nan 8.370 nan 0.000 0.433 29 G N -0.235 108.459 108.800 -0.177 0.000 2.422 29 G HA2 -0.123 5.222 3.960 2.309 0.000 0.218 29 G HA3 -0.123 5.222 3.960 2.309 0.000 0.218 29 G C 1.476 176.299 174.900 -0.129 0.000 1.146 29 G CA 0.952 45.977 45.100 -0.125 0.000 0.769 29 G HN 0.358 nan 8.290 nan 0.000 0.547 30 L N 1.254 122.385 121.223 -0.155 0.000 2.005 30 L HA -0.100 5.626 4.340 2.309 0.000 0.207 30 L C 3.413 180.203 176.870 -0.134 0.000 1.072 30 L CA 1.626 56.396 54.840 -0.117 0.000 0.744 30 L CB -0.417 41.582 42.059 -0.100 0.000 0.895 30 L HN 0.414 nan 8.230 nan 0.000 0.433 31 S N 0.020 115.577 115.700 -0.237 0.000 2.380 31 S HA -0.291 5.564 4.470 2.309 0.000 0.229 31 S C 2.083 176.608 174.600 -0.125 0.000 1.043 31 S CA 1.174 59.255 58.200 -0.198 0.000 1.038 31 S CB -0.809 62.161 63.200 -0.383 0.000 0.872 31 S HN 0.417 nan 8.310 nan 0.000 0.456 32 A N 2.785 125.520 122.820 -0.142 0.000 1.858 32 A HA -0.039 5.666 4.320 2.309 0.000 0.216 32 A C 2.408 179.968 177.584 -0.041 0.000 1.190 32 A CA 1.273 53.260 52.037 -0.084 0.000 0.617 32 A CB -0.599 18.346 19.000 -0.091 0.000 0.827 32 A HN 0.438 nan 8.150 nan 0.000 0.443 33 R N -0.494 119.981 120.500 -0.042 0.000 2.127 33 R HA -0.086 5.639 4.340 2.309 0.000 0.238 33 R C 2.035 178.337 176.300 0.003 0.000 1.134 33 R CA 1.399 57.489 56.100 -0.015 0.000 0.975 33 R CB -0.877 29.413 30.300 -0.017 0.000 0.865 33 R HN 0.443 nan 8.270 nan 0.000 0.447 34 V N 0.862 120.774 119.914 -0.003 0.000 2.407 34 V HA -0.148 5.358 4.120 2.309 0.000 0.245 34 V C 2.505 178.637 176.094 0.062 0.000 1.041 34 V CA 1.589 63.900 62.300 0.020 0.000 1.040 34 V CB -0.588 31.239 31.823 0.006 0.000 0.671 34 V HN 0.302 nan 8.190 nan 0.000 0.455 35 A N 0.050 122.903 122.820 0.054 0.000 1.865 35 A HA -0.180 5.526 4.320 2.309 0.000 0.217 35 A C 2.109 179.831 177.584 0.231 0.000 1.191 35 A CA 1.737 53.842 52.037 0.112 0.000 0.623 35 A CB -0.654 18.333 19.000 -0.022 0.000 0.826 35 A HN 0.373 nan 8.150 nan 0.000 0.444 36 L N 0.287 121.585 121.223 0.126 0.000 1.990 36 L HA -0.180 5.546 4.340 2.309 0.000 0.213 36 L C 2.781 179.702 176.870 0.086 0.000 1.072 36 L CA 2.312 57.216 54.840 0.106 0.000 0.755 36 L CB -1.523 40.567 42.059 0.053 0.000 0.889 36 L HN 0.365 nan 8.230 nan 0.000 0.432 37 S N -0.631 115.108 115.700 0.065 0.000 2.419 37 S HA -0.146 5.709 4.470 2.309 0.000 0.235 37 S C 1.763 176.387 174.600 0.040 0.000 1.019 37 S CA 1.070 59.294 58.200 0.040 0.000 0.982 37 S CB -0.293 62.925 63.200 0.031 0.000 0.789 37 S HN 0.518 nan 8.310 nan 0.000 0.490 38 A N -0.093 122.778 122.820 0.085 0.000 2.307 38 A HA 0.536 6.241 4.320 2.309 0.000 0.218 38 A C 1.556 179.089 177.584 -0.084 0.000 1.228 38 A CA 0.673 52.742 52.037 0.052 0.000 0.857 38 A CB -0.643 18.453 19.000 0.159 0.000 0.897 38 A HN 0.782 nan 8.150 nan 0.000 0.495 39 G N -1.497 107.272 108.800 -0.052 0.000 2.175 39 G HA2 -0.260 5.085 3.960 2.309 0.000 0.244 39 G HA3 -0.260 5.085 3.960 2.309 0.000 0.244 39 G C 0.086 174.875 174.900 -0.186 0.000 0.982 39 G CA -0.036 44.985 45.100 -0.132 0.000 0.641 39 G HN 0.350 nan 8.290 nan 0.000 0.527 40 F N 1.476 121.430 119.950 0.007 0.000 2.629 40 F HA 0.215 6.127 4.527 2.307 0.000 0.369 40 F C 1.480 177.284 175.800 0.006 0.000 1.125 40 F CA 0.933 58.939 58.000 0.011 0.000 1.330 40 F CB 0.535 39.547 39.000 0.020 0.000 1.071 40 F HN 0.006 nan 8.300 nan 0.000 0.595 41 D N 1.507 122.005 120.400 0.163 0.000 2.360 41 D HA 0.277 6.302 4.640 2.309 0.000 0.210 41 D C 0.231 176.584 176.300 0.090 0.000 1.047 41 D CA 0.456 54.509 54.000 0.089 0.000 0.854 41 D CB 0.509 41.339 40.800 0.050 0.000 0.936 41 D HN 0.445 nan 8.370 nan 0.000 0.514 42 A N 0.405 123.302 122.820 0.127 0.000 2.594 42 A HA 0.661 6.366 4.320 2.309 0.000 0.295 42 A C -1.434 176.195 177.584 0.076 0.000 1.071 42 A CA -0.591 51.492 52.037 0.077 0.000 0.685 42 A CB 1.316 20.338 19.000 0.036 0.000 1.285 42 A HN 0.033 nan 8.150 nan 0.000 0.405 43 L N 0.892 122.146 121.223 0.052 0.000 2.354 43 L HA 0.570 6.296 4.340 2.309 0.000 0.269 43 L C -1.193 175.734 176.870 0.094 0.000 1.005 43 L CA -0.809 54.054 54.840 0.038 0.000 0.819 43 L CB 2.079 44.144 42.059 0.009 0.000 1.311 43 L HN 0.821 nan 8.230 nan 0.000 0.423 44 Y N 3.074 123.347 120.300 -0.045 0.000 2.328 44 Y HA 0.432 6.368 4.550 2.310 0.000 0.336 44 Y C -0.330 175.571 175.900 0.001 0.000 0.960 44 Y CA -0.933 57.156 58.100 -0.018 0.000 1.134 44 Y CB 1.701 40.136 38.460 -0.040 0.000 1.166 44 Y HN 0.535 nan 8.280 nan 0.000 0.464 45 M N 7.184 126.452 119.600 -0.553 0.000 2.108 45 M HA 0.170 6.035 4.480 2.309 0.000 0.347 45 M C -0.212 175.528 176.300 -0.932 0.000 1.326 45 M CA -0.092 54.900 55.300 -0.514 0.000 1.126 45 M CB 0.354 32.781 32.600 -0.288 0.000 1.606 45 M HN 0.873 nan 8.290 nan 0.000 0.462 46 T N 3.517 117.694 114.554 -0.629 0.000 2.870 46 T HA 0.253 5.988 4.350 2.309 0.000 0.300 46 T C 1.323 175.965 174.700 -0.095 0.000 0.989 46 T CA 0.412 62.316 62.100 -0.326 0.000 1.139 46 T CB 0.893 69.720 68.868 -0.068 0.000 0.920 46 T HN 0.890 nan 8.240 nan 0.000 0.537 47 G N 3.615 112.419 108.800 0.007 0.000 2.418 47 G HA2 -0.095 5.251 3.960 2.309 0.000 0.217 47 G HA3 -0.095 5.251 3.960 2.309 0.000 0.217 47 G C 1.791 176.767 174.900 0.126 0.000 1.158 47 G CA 0.855 46.008 45.100 0.089 0.000 0.771 47 G HN 0.992 nan 8.290 nan 0.000 0.545 48 A N 0.971 123.887 122.820 0.159 0.000 1.865 48 A HA 0.102 5.808 4.320 2.309 0.000 0.217 48 A C 2.752 180.446 177.584 0.183 0.000 1.191 48 A CA 2.294 54.462 52.037 0.218 0.000 0.623 48 A CB -1.252 17.973 19.000 0.375 0.000 0.826 48 A HN 0.581 nan 8.150 nan 0.000 0.444 49 G N -1.192 107.707 108.800 0.166 0.000 2.440 49 G HA2 -0.180 5.166 3.960 2.309 0.000 0.218 49 G HA3 -0.180 5.166 3.960 2.309 0.000 0.218 49 G C 1.580 176.554 174.900 0.123 0.000 1.154 49 G CA 1.730 46.874 45.100 0.073 0.000 0.767 49 G HN 0.439 nan 8.290 nan 0.000 0.552 50 T N 1.860 116.488 114.554 0.123 0.000 2.665 50 T HA -0.136 5.599 4.350 2.309 0.000 0.268 50 T C 2.803 177.559 174.700 0.093 0.000 1.035 50 T CA 1.900 64.058 62.100 0.096 0.000 1.151 50 T CB -0.530 68.370 68.868 0.053 0.000 0.862 50 T HN 0.409 nan 8.240 nan 0.000 0.438 51 A N 1.381 124.280 122.820 0.133 0.000 1.908 51 A HA 0.061 5.766 4.320 2.309 0.000 0.218 51 A C 2.636 180.309 177.584 0.149 0.000 1.181 51 A CA 2.102 54.251 52.037 0.187 0.000 0.627 51 A CB -1.126 17.976 19.000 0.170 0.000 0.818 51 A HN 0.549 nan 8.150 nan 0.000 0.445 52 A N -1.105 121.769 122.820 0.089 0.000 1.872 52 A HA -0.026 5.680 4.320 2.309 0.000 0.214 52 A C 2.519 180.132 177.584 0.048 0.000 1.187 52 A CA 2.130 54.193 52.037 0.043 0.000 0.614 52 A CB -0.887 18.098 19.000 -0.026 0.000 0.826 52 A HN 0.631 nan 8.150 nan 0.000 0.442 53 S N -0.712 115.037 115.700 0.082 0.000 2.362 53 S HA -0.086 5.769 4.470 2.309 0.000 0.221 53 S C 1.891 176.517 174.600 0.044 0.000 1.032 53 S CA 1.509 59.792 58.200 0.139 0.000 0.973 53 S CB -0.443 62.979 63.200 0.370 0.000 0.849 53 S HN 0.241 nan 8.310 nan 0.000 0.465 54 V N 1.223 121.114 119.914 -0.038 0.000 2.453 54 V HA -0.025 5.481 4.120 2.309 0.000 0.247 54 V C 2.064 177.996 176.094 -0.269 0.000 1.048 54 V CA 1.688 63.855 62.300 -0.222 0.000 1.049 54 V CB -0.605 30.957 31.823 -0.435 0.000 0.672 54 V HN 0.605 nan 8.190 nan 0.000 0.457 55 H N -1.080 118.013 119.070 0.039 0.000 3.058 55 H HA 0.301 6.243 4.556 2.310 0.000 0.258 55 H C 1.912 177.255 175.328 0.026 0.000 1.015 55 H CA 0.701 56.767 56.048 0.029 0.000 1.210 55 H CB 0.759 30.538 29.762 0.030 0.000 1.481 55 H HN 0.439 nan 8.280 nan 0.000 0.492 56 G N 1.793 110.670 108.800 0.129 0.000 2.221 56 G HA2 -0.272 5.074 3.960 2.309 0.000 0.265 56 G HA3 -0.272 5.074 3.960 2.309 0.000 0.265 56 G C 0.082 175.027 174.900 0.075 0.000 1.041 56 G CA 0.532 45.680 45.100 0.080 0.000 0.807 56 G HN 0.333 nan 8.290 nan 0.000 0.502 57 Q N -0.712 119.148 119.800 0.101 0.000 2.399 57 Q HA 0.848 6.573 4.340 2.309 0.000 0.276 57 Q C 0.470 176.507 176.000 0.061 0.000 1.098 57 Q CA 0.251 56.097 55.803 0.072 0.000 0.827 57 Q CB 1.609 30.395 28.738 0.080 0.000 1.386 57 Q HN 0.958 nan 8.270 nan 0.000 0.443 58 A N 0.796 123.642 122.820 0.043 0.000 2.310 58 A HA 0.204 5.909 4.320 2.309 0.000 0.260 58 A C -0.351 177.275 177.584 0.071 0.000 1.112 58 A CA -0.126 51.939 52.037 0.047 0.000 0.804 58 A CB 0.001 19.020 19.000 0.032 0.000 1.081 58 A HN 0.720 nan 8.150 nan 0.000 0.499 59 D N 0.124 120.577 120.400 0.089 0.000 2.498 59 D HA 0.329 6.354 4.640 2.309 0.000 0.229 59 D C -0.247 176.107 176.300 0.088 0.000 1.188 59 D CA 0.502 54.569 54.000 0.113 0.000 1.028 59 D CB -0.656 40.238 40.800 0.156 0.000 1.087 59 D HN 0.354 nan 8.370 nan 0.000 0.510 60 L N 1.471 122.737 121.223 0.072 0.000 3.393 60 L HA 0.330 6.055 4.340 2.309 0.000 0.319 60 L C 1.435 178.334 176.870 0.049 0.000 1.309 60 L CA -0.358 54.513 54.840 0.052 0.000 0.962 60 L CB 0.668 42.748 42.059 0.036 0.000 1.391 60 L HN 0.445 nan 8.230 nan 0.000 0.607 61 G N 0.377 109.218 108.800 0.068 0.000 2.168 61 G HA2 -0.308 5.037 3.960 2.309 0.000 0.263 61 G HA3 -0.308 5.037 3.960 2.309 0.000 0.263 61 G C 0.931 175.872 174.900 0.068 0.000 0.977 61 G CA 0.528 45.674 45.100 0.077 0.000 0.659 61 G HN 0.273 nan 8.290 nan 0.000 0.533 62 I N 0.485 121.079 120.570 0.039 0.000 2.335 62 I HA -0.067 5.488 4.170 2.309 0.000 0.251 62 I C 1.959 178.073 176.117 -0.006 0.000 1.129 62 I CA 0.195 61.477 61.300 -0.030 0.000 1.402 62 I CB -1.897 36.045 38.000 -0.097 0.000 1.069 62 I HN 0.329 nan 8.210 nan 0.000 0.424 63 C N 2.129 121.501 119.300 0.120 0.000 2.632 63 C HA 0.279 6.124 4.460 2.309 0.000 0.415 63 C C 1.398 176.473 174.990 0.142 0.000 1.332 63 C CA -0.121 59.010 59.018 0.188 0.000 1.874 63 C CB 0.366 28.234 27.740 0.214 0.000 2.596 63 C HN 0.363 nan 8.230 nan 0.000 0.590 64 T N 1.508 116.108 114.554 0.077 0.000 2.874 64 T HA 0.210 5.945 4.350 2.309 0.000 0.281 64 T C 1.145 175.656 174.700 -0.314 0.000 0.994 64 T CA -0.550 61.527 62.100 -0.038 0.000 1.015 64 T CB 0.508 69.372 68.868 -0.006 0.000 1.028 64 T HN 0.613 nan 8.240 nan 0.000 0.523 65 L N 3.872 124.749 121.223 -0.576 0.000 2.013 65 L HA -0.150 5.575 4.340 2.309 0.000 0.212 65 L C 1.946 178.623 176.870 -0.322 0.000 1.073 65 L CA 2.206 56.575 54.840 -0.786 0.000 0.753 65 L CB -1.249 40.476 42.059 -0.556 0.000 0.890 65 L HN 0.706 nan 8.230 nan 0.000 0.432 66 N N 0.414 119.007 118.700 -0.179 0.000 2.036 66 N HA -0.257 5.868 4.740 2.309 0.000 0.199 66 N C 1.500 176.964 175.510 -0.076 0.000 1.036 66 N CA 2.044 55.039 53.050 -0.092 0.000 0.870 66 N CB -0.732 37.725 38.487 -0.051 0.000 1.055 66 N HN 0.503 nan 8.380 nan 0.000 0.436 67 D N -0.126 120.241 120.400 -0.055 0.000 2.133 67 D HA -0.170 5.855 4.640 2.309 0.000 0.195 67 D C 1.839 178.102 176.300 -0.061 0.000 0.997 67 D CA 1.135 55.111 54.000 -0.039 0.000 0.840 67 D CB -0.188 40.638 40.800 0.043 0.000 0.947 67 D HN 0.281 nan 8.370 nan 0.000 0.452 68 M N -0.026 119.528 119.600 -0.077 0.000 2.160 68 M HA -0.027 5.839 4.480 2.309 0.000 0.264 68 M C 2.202 178.461 176.300 -0.068 0.000 1.073 68 M CA 0.696 55.977 55.300 -0.030 0.000 1.142 68 M CB -0.709 31.907 32.600 0.027 0.000 1.358 68 M HN -0.020 nan 8.290 nan 0.000 0.422 69 R N 0.779 121.258 120.500 -0.034 0.000 2.080 69 R HA -0.120 5.605 4.340 2.309 0.000 0.236 69 R C 1.951 178.160 176.300 -0.151 0.000 1.137 69 R CA 1.991 58.046 56.100 -0.076 0.000 0.943 69 R CB -0.545 29.777 30.300 0.037 0.000 0.846 69 R HN 0.316 nan 8.270 nan 0.000 0.431 70 A N 1.173 123.932 122.820 -0.101 0.000 1.883 70 A HA -0.237 5.469 4.320 2.309 0.000 0.217 70 A C 2.028 179.546 177.584 -0.111 0.000 1.186 70 A CA 1.947 53.928 52.037 -0.092 0.000 0.624 70 A CB -0.838 18.119 19.000 -0.072 0.000 0.822 70 A HN 0.503 nan 8.150 nan 0.000 0.444 71 N N -0.103 118.529 118.700 -0.115 0.000 2.188 71 N HA -0.042 6.083 4.740 2.309 0.000 0.184 71 N C 1.736 177.151 175.510 -0.159 0.000 1.018 71 N CA 1.664 54.644 53.050 -0.117 0.000 0.858 71 N CB -0.365 38.065 38.487 -0.095 0.000 0.989 71 N HN 0.384 nan 8.380 nan 0.000 0.426 72 A N 0.479 123.159 122.820 -0.233 0.000 1.877 72 A HA -0.176 5.529 4.320 2.309 0.000 0.216 72 A C 2.135 179.571 177.584 -0.248 0.000 1.186 72 A CA 1.765 53.606 52.037 -0.326 0.000 0.620 72 A CB -0.795 17.812 19.000 -0.656 0.000 0.822 72 A HN 0.556 nan 8.150 nan 0.000 0.443 73 E N -0.354 119.720 120.200 -0.210 0.000 2.051 73 E HA -0.267 5.469 4.350 2.309 0.000 0.192 73 E C 2.062 178.600 176.600 -0.104 0.000 0.991 73 E CA 1.897 58.212 56.400 -0.141 0.000 0.799 73 E CB -0.266 29.370 29.700 -0.107 0.000 0.748 73 E HN 0.687 nan 8.360 nan 0.000 0.449 74 M N 0.340 119.881 119.600 -0.098 0.000 2.086 74 M HA -0.111 5.755 4.480 2.309 0.000 0.261 74 M C 1.980 178.234 176.300 -0.077 0.000 1.067 74 M CA 1.725 56.979 55.300 -0.077 0.000 1.116 74 M CB -0.626 31.930 32.600 -0.072 0.000 1.348 74 M HN 0.145 nan 8.290 nan 0.000 0.407 75 I N 0.447 120.960 120.570 -0.094 0.000 2.264 75 I HA -0.266 5.290 4.170 2.309 0.000 0.248 75 I C 2.119 178.194 176.117 -0.071 0.000 1.111 75 I CA 1.566 62.813 61.300 -0.088 0.000 1.382 75 I CB -0.473 37.464 38.000 -0.106 0.000 1.060 75 I HN 0.448 nan 8.210 nan 0.000 0.418 76 S N 0.361 116.014 115.700 -0.080 0.000 2.423 76 S HA -0.061 5.794 4.470 2.309 0.000 0.231 76 S C 1.491 176.067 174.600 -0.039 0.000 1.014 76 S CA 0.894 59.059 58.200 -0.058 0.000 0.965 76 S CB -0.203 62.955 63.200 -0.070 0.000 0.785 76 S HN 0.469 nan 8.310 nan 0.000 0.495 77 N N 0.659 119.333 118.700 -0.043 0.000 2.236 77 N HA 0.287 6.413 4.740 2.309 0.000 0.196 77 N C 1.210 176.705 175.510 -0.025 0.000 1.114 77 N CA 0.038 53.069 53.050 -0.031 0.000 0.859 77 N CB 0.176 38.644 38.487 -0.032 0.000 0.982 77 N HN 0.350 nan 8.380 nan 0.000 0.493 78 I N 0.059 120.612 120.570 -0.029 0.000 2.163 78 I HA -0.169 5.386 4.170 2.309 0.000 0.243 78 I C 0.972 177.081 176.117 -0.013 0.000 1.085 78 I CA 1.115 62.401 61.300 -0.023 0.000 1.347 78 I CB 0.098 38.080 38.000 -0.029 0.000 1.044 78 I HN -0.040 nan 8.210 nan 0.000 0.408 79 S N -0.063 115.631 115.700 -0.009 0.000 2.539 79 S HA 0.339 6.194 4.470 2.309 0.000 0.235 79 S C -1.840 172.760 174.600 -0.000 0.000 1.326 79 S CA -1.501 56.699 58.200 -0.001 0.000 1.183 79 S CB 0.871 64.075 63.200 0.007 0.000 1.073 79 S HN -0.150 nan 8.310 nan 0.000 0.480 80 P HA -0.113 nan 4.420 nan 0.000 0.216 80 P C 1.415 178.719 177.300 0.007 0.000 1.150 80 P CA 1.127 64.227 63.100 0.000 0.000 0.837 80 P CB 0.002 31.702 31.700 -0.000 0.000 0.786 81 S N -2.793 112.912 115.700 0.009 0.000 2.603 81 S HA 0.005 5.860 4.470 2.309 0.000 0.229 81 S C 0.732 175.342 174.600 0.017 0.000 0.972 81 S CA 0.378 58.586 58.200 0.013 0.000 0.935 81 S CB -1.294 61.913 63.200 0.012 0.000 0.769 81 S HN 0.045 nan 8.310 nan 0.000 0.536 82 T N 5.418 119.983 114.554 0.018 0.000 2.744 82 T HA 0.433 6.169 4.350 2.309 0.000 0.291 82 T C -2.679 172.036 174.700 0.025 0.000 0.957 82 T CA -1.477 60.638 62.100 0.026 0.000 1.002 82 T CB 1.342 70.229 68.868 0.031 0.000 0.919 82 T HN 0.191 nan 8.240 nan 0.000 0.468 83 P HA 0.268 nan 4.420 nan 0.000 0.271 83 P C -0.938 176.384 177.300 0.036 0.000 1.216 83 P CA -0.352 62.767 63.100 0.033 0.000 0.776 83 P CB 0.687 32.407 31.700 0.033 0.000 0.881 84 V N 5.007 124.943 119.914 0.037 0.000 2.409 84 V HA 0.313 5.819 4.120 2.309 0.000 0.291 84 V C 0.488 176.631 176.094 0.082 0.000 1.020 84 V CA -0.602 61.720 62.300 0.037 0.000 0.848 84 V CB 1.407 33.225 31.823 -0.009 0.000 0.990 84 V HN 0.374 nan 8.190 nan 0.000 0.430 85 I N 4.598 125.247 120.570 0.133 0.000 2.297 85 I HA 0.628 6.183 4.170 2.309 0.000 0.291 85 I C 0.524 176.799 176.117 0.263 0.000 1.033 85 I CA 0.148 61.590 61.300 0.236 0.000 1.253 85 I CB 1.280 39.448 38.000 0.280 0.000 1.396 85 I HN 0.693 nan 8.210 nan 0.000 0.476 86 A N 4.979 127.941 122.820 0.236 0.000 2.318 86 A HA 0.431 6.137 4.320 2.309 0.000 0.324 86 A C -0.604 177.090 177.584 0.184 0.000 1.170 86 A CA -0.666 51.426 52.037 0.091 0.000 0.810 86 A CB 0.910 19.888 19.000 -0.036 0.000 1.198 86 A HN 0.632 nan 8.150 nan 0.000 0.484 87 D N 2.131 122.515 120.400 -0.027 0.000 2.425 87 D HA 0.354 6.380 4.640 2.309 0.000 0.247 87 D C 0.653 176.997 176.300 0.073 0.000 1.147 87 D CA 0.812 54.672 54.000 -0.234 0.000 0.879 87 D CB 1.202 41.942 40.800 -0.100 0.000 1.179 87 D HN 0.502 nan 8.370 nan 0.000 0.456 88 A N 3.904 126.743 122.820 0.031 0.000 2.564 88 A HA 0.190 5.895 4.320 2.309 0.000 0.279 88 A C 0.941 178.470 177.584 -0.092 0.000 1.232 88 A CA -0.054 52.077 52.037 0.157 0.000 0.950 88 A CB 0.101 19.175 19.000 0.124 0.000 1.138 88 A HN 0.676 nan 8.150 nan 0.000 0.526 89 D N 0.118 120.475 120.400 -0.072 0.000 4.049 89 D HA -0.262 5.763 4.640 2.309 0.000 0.154 89 D C 1.222 177.420 176.300 -0.170 0.000 0.764 89 D CA 3.040 56.968 54.000 -0.120 0.000 1.058 89 D CB -1.155 39.544 40.800 -0.168 0.000 0.472 89 D HN 0.711 nan 8.370 nan 0.000 0.449 90 T N -2.201 112.152 114.554 -0.336 0.000 3.174 90 T HA 0.504 6.239 4.350 2.309 0.000 0.269 90 T C 1.267 175.804 174.700 -0.272 0.000 1.017 90 T CA 1.034 63.003 62.100 -0.219 0.000 0.899 90 T CB 0.651 69.434 68.868 -0.142 0.000 1.077 90 T HN 1.099 nan 8.240 nan 0.000 0.552 91 G N 1.418 109.927 108.800 -0.486 0.000 2.176 91 G HA2 -0.330 5.016 3.960 2.309 0.000 0.253 91 G HA3 -0.330 5.016 3.960 2.309 0.000 0.253 91 G C 0.456 175.251 174.900 -0.176 0.000 0.979 91 G CA 0.045 44.983 45.100 -0.271 0.000 0.641 91 G HN 0.715 nan 8.290 nan 0.000 0.530 92 Y N -1.896 118.398 120.300 -0.010 0.000 4.604 92 Y HA -0.075 5.860 4.550 2.310 0.000 0.230 92 Y C 1.634 177.531 175.900 -0.006 0.000 1.066 92 Y CA 1.811 59.906 58.100 -0.009 0.000 1.990 92 Y CB -1.496 36.951 38.460 -0.022 0.000 1.619 92 Y HN 1.858 nan 8.280 nan 0.000 0.649 93 G N -1.690 107.139 108.800 0.048 0.000 2.336 93 G HA2 0.480 5.825 3.960 2.309 0.000 0.286 93 G HA3 0.480 5.825 3.960 2.309 0.000 0.286 93 G C 0.158 175.068 174.900 0.017 0.000 1.269 93 G CA -0.220 44.905 45.100 0.041 0.000 0.873 93 G HN 0.607 nan 8.290 nan 0.000 0.494 94 G N -0.356 108.455 108.800 0.018 0.000 2.485 94 G HA2 0.502 5.847 3.960 2.309 0.000 0.260 94 G HA3 0.502 5.847 3.960 2.309 0.000 0.260 94 G C -0.866 174.041 174.900 0.013 0.000 1.459 94 G CA 0.289 45.397 45.100 0.013 0.000 1.060 94 G HN 0.475 nan 8.290 nan 0.000 0.546 95 P HA -0.081 nan 4.420 nan 0.000 0.215 95 P C 2.032 179.339 177.300 0.012 0.000 1.157 95 P CA 0.900 64.005 63.100 0.009 0.000 0.868 95 P CB 0.027 31.729 31.700 0.005 0.000 0.788 96 I N -1.824 118.754 120.570 0.012 0.000 2.185 96 I HA -0.300 5.255 4.170 2.309 0.000 0.246 96 I C 2.328 178.454 176.117 0.015 0.000 1.088 96 I CA 1.612 62.919 61.300 0.012 0.000 1.347 96 I CB -0.445 37.563 38.000 0.012 0.000 1.041 96 I HN -0.034 nan 8.210 nan 0.000 0.415 97 M N -0.882 118.732 119.600 0.023 0.000 2.357 97 M HA -0.043 5.822 4.480 2.309 0.000 0.266 97 M C 2.478 178.797 176.300 0.031 0.000 1.095 97 M CA 1.067 56.388 55.300 0.036 0.000 1.156 97 M CB -0.606 32.032 32.600 0.062 0.000 1.365 97 M HN 0.079 nan 8.290 nan 0.000 0.447 98 V N 1.016 120.944 119.914 0.022 0.000 2.453 98 V HA -0.273 5.232 4.120 2.309 0.000 0.252 98 V C 2.667 178.764 176.094 0.006 0.000 1.068 98 V CA 2.002 64.312 62.300 0.017 0.000 1.070 98 V CB -1.317 30.522 31.823 0.026 0.000 0.664 98 V HN 0.470 nan 8.190 nan 0.000 0.461 99 A N 0.326 123.151 122.820 0.008 0.000 1.874 99 A HA -0.115 5.591 4.320 2.309 0.000 0.214 99 A C 2.357 179.932 177.584 -0.016 0.000 1.189 99 A CA 1.149 53.189 52.037 0.006 0.000 0.615 99 A CB -0.378 18.629 19.000 0.012 0.000 0.830 99 A HN 0.506 nan 8.150 nan 0.000 0.443 100 R N -0.405 120.085 120.500 -0.017 0.000 2.120 100 R HA -0.093 5.632 4.340 2.309 0.000 0.234 100 R C 2.022 178.281 176.300 -0.069 0.000 1.123 100 R CA 1.725 57.809 56.100 -0.026 0.000 0.975 100 R CB -1.295 28.996 30.300 -0.015 0.000 0.866 100 R HN 0.457 nan 8.270 nan 0.000 0.446 101 T N 1.124 115.613 114.554 -0.108 0.000 2.746 101 T HA -0.114 5.621 4.350 2.309 0.000 0.267 101 T C 1.864 176.276 174.700 -0.480 0.000 1.039 101 T CA 2.058 63.993 62.100 -0.276 0.000 1.142 101 T CB -0.286 68.440 68.868 -0.238 0.000 0.866 101 T HN 0.378 nan 8.240 nan 0.000 0.444 102 T N 1.982 116.334 114.554 -0.337 0.000 2.746 102 T HA -0.079 5.657 4.350 2.309 0.000 0.267 102 T C 1.923 176.563 174.700 -0.102 0.000 1.039 102 T CA 1.217 63.152 62.100 -0.274 0.000 1.142 102 T CB -0.236 68.642 68.868 0.017 0.000 0.866 102 T HN 0.537 nan 8.240 nan 0.000 0.444 103 E N 0.904 121.074 120.200 -0.050 0.000 2.112 103 E HA -0.052 5.684 4.350 2.309 0.000 0.190 103 E C 2.552 179.158 176.600 0.010 0.000 0.979 103 E CA 0.701 57.100 56.400 -0.001 0.000 0.814 103 E CB -0.044 29.657 29.700 0.002 0.000 0.762 103 E HN 0.533 nan 8.360 nan 0.000 0.460 104 Q N -0.350 119.452 119.800 0.004 0.000 2.062 104 Q HA -0.126 5.599 4.340 2.309 0.000 0.196 104 Q C 1.808 177.873 176.000 0.109 0.000 0.967 104 Q CA 0.954 56.783 55.803 0.043 0.000 0.832 104 Q CB -0.125 28.636 28.738 0.038 0.000 0.899 104 Q HN 0.292 nan 8.270 nan 0.000 0.442 105 Y N 1.281 121.489 120.300 -0.154 0.000 2.139 105 Y HA -0.279 5.657 4.550 2.311 0.000 0.282 105 Y C 2.665 178.514 175.900 -0.084 0.000 1.179 105 Y CA 1.313 59.316 58.100 -0.161 0.000 1.161 105 Y CB -0.680 37.580 38.460 -0.333 0.000 0.970 105 Y HN 0.059 nan 8.280 nan 0.000 0.511 106 S N -0.250 115.512 115.700 0.104 0.000 2.353 106 S HA -0.210 5.645 4.470 2.309 0.000 0.222 106 S C 2.021 176.651 174.600 0.049 0.000 1.035 106 S CA 1.433 59.683 58.200 0.083 0.000 1.025 106 S CB -0.341 62.905 63.200 0.077 0.000 0.902 106 S HN 0.431 nan 8.310 nan 0.000 0.440 107 R N 1.053 121.574 120.500 0.035 0.000 2.152 107 R HA 0.058 5.784 4.340 2.309 0.000 0.232 107 R C 2.270 178.572 176.300 0.004 0.000 1.117 107 R CA 1.114 57.225 56.100 0.018 0.000 0.981 107 R CB -0.338 29.970 30.300 0.013 0.000 0.870 107 R HN 0.254 nan 8.270 nan 0.000 0.451 108 S N -0.781 114.916 115.700 -0.005 0.000 2.481 108 S HA 0.024 5.879 4.470 2.309 0.000 0.231 108 S C 1.291 175.868 174.600 -0.037 0.000 0.996 108 S CA 0.970 59.147 58.200 -0.038 0.000 0.942 108 S CB 0.501 63.650 63.200 -0.085 0.000 0.768 108 S HN 0.684 nan 8.310 nan 0.000 0.520 109 G N 0.728 109.520 108.800 -0.012 0.000 2.144 109 G HA2 -0.222 5.123 3.960 2.309 0.000 0.218 109 G HA3 -0.222 5.123 3.960 2.309 0.000 0.218 109 G C 0.126 175.027 174.900 0.002 0.000 0.988 109 G CA -0.088 45.011 45.100 -0.001 0.000 0.659 109 G HN 0.371 nan 8.290 nan 0.000 0.522 110 V N 0.637 120.547 119.914 -0.007 0.000 2.694 110 V HA 0.337 5.842 4.120 2.309 0.000 0.306 110 V C 1.756 177.909 176.094 0.097 0.000 1.054 110 V CA 1.421 63.730 62.300 0.015 0.000 1.161 110 V CB 1.103 32.921 31.823 -0.009 0.000 0.916 110 V HN 0.915 nan 8.190 nan 0.000 0.490 111 A N 4.156 127.036 122.820 0.101 0.000 1.901 111 A HA 0.682 6.388 4.320 2.309 0.000 0.210 111 A C 0.991 178.673 177.584 0.163 0.000 1.208 111 A CA 0.968 53.071 52.037 0.110 0.000 0.644 111 A CB 0.055 19.099 19.000 0.073 0.000 0.863 111 A HN 1.190 nan 8.150 nan 0.000 0.454 112 A N -1.203 121.739 122.820 0.202 0.000 2.515 112 A HA 0.748 6.453 4.320 2.309 0.000 0.296 112 A C -0.758 177.074 177.584 0.414 0.000 1.094 112 A CA -0.459 51.723 52.037 0.241 0.000 0.718 112 A CB 0.818 19.896 19.000 0.129 0.000 1.307 112 A HN 1.193 nan 8.150 nan 0.000 0.408 113 F N -0.974 119.101 119.950 0.207 0.000 2.664 113 F HA 0.848 6.760 4.527 2.309 0.000 0.317 113 F C -0.800 175.164 175.800 0.274 0.000 1.108 113 F CA -0.890 57.260 58.000 0.251 0.000 0.957 113 F CB 1.297 40.486 39.000 0.314 0.000 1.365 113 F HN 0.855 nan 8.300 nan 0.000 0.475 114 H N 0.160 119.432 119.070 0.336 0.000 2.609 114 H HA 0.747 6.688 4.556 2.309 0.000 0.344 114 H C -1.922 173.513 175.328 0.179 0.000 1.040 114 H CA -1.129 55.027 56.048 0.180 0.000 1.216 114 H CB 1.589 31.530 29.762 0.299 0.000 1.529 114 H HN 0.844 nan 8.280 nan 0.000 0.519 115 I N 4.006 124.705 120.570 0.216 0.000 2.378 115 I HA 0.212 5.768 4.170 2.309 0.000 0.291 115 I C 0.091 176.319 176.117 0.184 0.000 0.992 115 I CA -0.588 60.811 61.300 0.164 0.000 1.154 115 I CB 1.360 39.436 38.000 0.127 0.000 1.315 115 I HN 0.811 nan 8.210 nan 0.000 0.448 116 E N 5.252 125.515 120.200 0.105 0.000 2.259 116 E HA 0.256 5.992 4.350 2.309 0.000 0.257 116 E C -0.845 175.737 176.600 -0.030 0.000 0.998 116 E CA -0.631 55.769 56.400 -0.000 0.000 0.866 116 E CB 1.351 30.982 29.700 -0.115 0.000 1.220 116 E HN 0.582 nan 8.360 nan 0.000 0.415 117 D N 0.105 120.317 120.400 -0.314 0.000 2.427 117 D HA 0.037 6.062 4.640 2.309 0.000 0.224 117 D C -0.031 176.125 176.300 -0.239 0.000 1.157 117 D CA -0.193 53.537 54.000 -0.449 0.000 0.828 117 D CB 0.105 40.242 40.800 -1.105 0.000 0.974 117 D HN 0.316 nan 8.370 nan 0.000 0.498 118 Q N 0.305 120.012 119.800 -0.156 0.000 2.316 118 Q HA 0.335 6.060 4.340 2.309 0.000 0.215 118 Q C 0.556 176.518 176.000 -0.064 0.000 1.020 118 Q CA -0.878 54.863 55.803 -0.105 0.000 0.970 118 Q CB 1.945 30.633 28.738 -0.083 0.000 1.187 118 Q HN 0.211 nan 8.270 nan 0.000 0.546 119 V N -0.985 118.903 119.914 -0.043 0.000 3.096 119 V HA -0.068 5.437 4.120 2.309 0.000 0.306 119 V C 1.030 177.109 176.094 -0.026 0.000 1.088 119 V CA -0.100 62.185 62.300 -0.025 0.000 1.129 119 V CB 0.847 32.663 31.823 -0.012 0.000 1.014 119 V HN 0.916 nan 8.190 nan 0.000 0.486 120 Q N 0.747 120.536 119.800 -0.019 0.000 2.291 120 Q HA -0.121 5.604 4.340 2.309 0.000 0.206 120 Q C 1.403 177.401 176.000 -0.004 0.000 0.976 120 Q CA 1.639 57.427 55.803 -0.024 0.000 0.875 120 Q CB -0.031 28.705 28.738 -0.003 0.000 0.927 120 Q HN 0.979 nan 8.270 nan 0.000 0.450 121 T N 1.419 115.975 114.554 0.003 0.000 3.540 121 T HA 0.173 5.908 4.350 2.309 0.000 0.269 121 T C -0.487 174.219 174.700 0.011 0.000 1.481 121 T CA -0.554 61.554 62.100 0.013 0.000 1.224 121 T CB -0.197 68.677 68.868 0.011 0.000 1.192 121 T HN 0.304 nan 8.240 nan 0.000 0.756 122 K N 1.275 121.682 120.400 0.011 0.000 2.318 122 K HA 0.588 6.294 4.320 2.309 0.000 0.243 122 K C 0.134 176.749 176.600 0.024 0.000 1.047 122 K CA -1.050 55.240 56.287 0.005 0.000 0.937 122 K CB 0.917 33.413 32.500 -0.006 0.000 1.225 122 K HN 0.254 nan 8.250 nan 0.000 0.506 123 R N -0.446 120.069 120.500 0.026 0.000 2.663 123 R HA 0.225 5.950 4.340 2.309 0.000 0.267 123 R C -1.333 175.001 176.300 0.057 0.000 1.038 123 R CA -0.903 55.224 56.100 0.044 0.000 0.886 123 R CB 1.297 31.616 30.300 0.032 0.000 1.249 123 R HN 0.899 nan 8.270 nan 0.000 0.463 124 C N 2.022 121.378 119.300 0.095 0.000 2.641 124 C HA 0.212 6.057 4.460 2.309 0.000 0.412 124 C C 2.064 177.112 174.990 0.097 0.000 1.312 124 C CA 1.112 60.211 59.018 0.135 0.000 1.838 124 C CB -0.170 27.689 27.740 0.198 0.000 2.682 124 C HN 0.904 nan 8.230 nan 0.000 0.627 125 G N 2.371 111.223 108.800 0.086 0.000 2.598 125 G HA2 -0.051 5.295 3.960 2.309 0.000 0.215 125 G HA3 -0.051 5.295 3.960 2.309 0.000 0.215 125 G C 1.105 175.935 174.900 -0.117 0.000 1.131 125 G CA 0.359 45.430 45.100 -0.047 0.000 0.785 125 G HN 0.957 nan 8.290 nan 0.000 0.539 126 H N -0.312 118.802 119.070 0.074 0.000 2.488 126 H HA 0.343 6.285 4.556 2.309 0.000 0.294 126 H C -0.081 175.287 175.328 0.065 0.000 1.088 126 H CA -0.098 55.995 56.048 0.076 0.000 1.086 126 H CB 0.324 30.150 29.762 0.108 0.000 1.569 126 H HN 0.206 nan 8.280 nan 0.000 0.548 127 L N 0.176 121.469 121.223 0.117 0.000 2.333 127 L HA 0.607 6.333 4.340 2.309 0.000 0.269 127 L C 0.577 177.476 176.870 0.048 0.000 1.010 127 L CA -1.283 53.607 54.840 0.083 0.000 0.818 127 L CB 1.619 43.722 42.059 0.074 0.000 1.306 127 L HN -0.018 nan 8.230 nan 0.000 0.430 128 A N 0.792 123.637 122.820 0.042 0.000 2.466 128 A HA 0.520 6.225 4.320 2.309 0.000 0.238 128 A C 1.124 178.722 177.584 0.022 0.000 1.074 128 A CA 0.788 52.843 52.037 0.029 0.000 0.774 128 A CB 0.007 19.023 19.000 0.028 0.000 1.015 128 A HN 1.177 nan 8.150 nan 0.000 0.498 129 G N 0.396 109.207 108.800 0.017 0.000 2.253 129 G HA2 -0.187 5.158 3.960 2.309 0.000 0.209 129 G HA3 -0.187 5.158 3.960 2.309 0.000 0.209 129 G C 0.262 175.170 174.900 0.012 0.000 0.997 129 G CA 0.142 45.251 45.100 0.015 0.000 0.640 129 G HN 0.881 nan 8.290 nan 0.000 0.496 130 K N 0.563 120.966 120.400 0.006 0.000 2.569 130 K HA 0.295 6.000 4.320 2.309 0.000 0.280 130 K C 0.224 176.821 176.600 -0.004 0.000 0.984 130 K CA 0.709 56.992 56.287 -0.007 0.000 1.064 130 K CB 0.472 32.956 32.500 -0.028 0.000 0.866 130 K HN 0.379 nan 8.250 nan 0.000 0.492 131 I N 4.221 124.785 120.570 -0.009 0.000 2.377 131 I HA 0.241 5.797 4.170 2.309 0.000 0.293 131 I C -0.309 175.791 176.117 -0.029 0.000 0.987 131 I CA -0.621 60.676 61.300 -0.004 0.000 1.185 131 I CB 0.896 38.897 38.000 0.002 0.000 1.341 131 I HN 0.312 nan 8.210 nan 0.000 0.455 132 L N 6.009 127.211 121.223 -0.035 0.000 2.332 132 L HA 0.617 6.342 4.340 2.309 0.000 0.269 132 L C -0.115 176.718 176.870 -0.061 0.000 1.016 132 L CA -0.884 53.903 54.840 -0.089 0.000 0.809 132 L CB 1.839 43.792 42.059 -0.177 0.000 1.280 132 L HN 0.279 nan 8.230 nan 0.000 0.447 133 V N -0.064 119.803 119.914 -0.080 0.000 3.096 133 V HA 0.249 5.754 4.120 2.309 0.000 0.319 133 V C -0.610 175.458 176.094 -0.043 0.000 1.082 133 V CA -0.468 61.811 62.300 -0.035 0.000 1.022 133 V CB 2.171 33.987 31.823 -0.011 0.000 1.103 133 V HN 0.976 nan 8.190 nan 0.000 0.455 134 D N 0.538 120.939 120.400 0.002 0.000 2.414 134 D HA 0.140 6.165 4.640 2.309 0.000 0.259 134 D C 0.914 177.234 176.300 0.033 0.000 1.269 134 D CA 0.203 54.210 54.000 0.012 0.000 1.028 134 D CB 0.203 41.022 40.800 0.031 0.000 1.093 134 D HN 0.450 nan 8.370 nan 0.000 0.545 135 T N -0.942 113.639 114.554 0.045 0.000 2.770 135 T HA -0.121 5.615 4.350 2.309 0.000 0.263 135 T C 1.086 175.851 174.700 0.107 0.000 1.039 135 T CA 1.304 63.462 62.100 0.097 0.000 1.142 135 T CB -0.425 68.483 68.868 0.067 0.000 0.868 135 T HN 0.380 nan 8.240 nan 0.000 0.435 136 D N 1.470 121.904 120.400 0.055 0.000 2.137 136 D HA -0.120 5.905 4.640 2.309 0.000 0.189 136 D C 2.368 178.691 176.300 0.039 0.000 0.998 136 D CA 1.742 55.762 54.000 0.033 0.000 0.839 136 D CB -0.906 39.905 40.800 0.018 0.000 0.962 136 D HN 0.323 nan 8.370 nan 0.000 0.446 137 T N 0.503 115.087 114.554 0.050 0.000 2.620 137 T HA -0.279 5.457 4.350 2.309 0.000 0.267 137 T C 1.822 176.568 174.700 0.077 0.000 1.044 137 T CA 1.727 63.857 62.100 0.051 0.000 1.161 137 T CB -0.814 68.083 68.868 0.050 0.000 0.862 137 T HN 0.201 nan 8.240 nan 0.000 0.438 138 Y N 2.116 122.400 120.300 -0.027 0.000 2.114 138 Y HA -0.192 5.743 4.550 2.309 0.000 0.282 138 Y C 2.357 178.245 175.900 -0.019 0.000 1.165 138 Y CA 0.682 58.764 58.100 -0.030 0.000 1.148 138 Y CB -0.923 37.513 38.460 -0.042 0.000 0.972 138 Y HN 0.033 nan 8.280 nan 0.000 0.504 139 V N -0.379 119.425 119.914 -0.183 0.000 2.343 139 V HA -0.331 5.174 4.120 2.309 0.000 0.247 139 V C 2.383 178.370 176.094 -0.178 0.000 1.051 139 V CA 2.403 64.535 62.300 -0.280 0.000 1.036 139 V CB -1.247 30.496 31.823 -0.133 0.000 0.654 139 V HN 0.485 nan 8.190 nan 0.000 0.451 140 T N -0.488 114.014 114.554 -0.087 0.000 2.685 140 T HA -0.295 5.440 4.350 2.309 0.000 0.268 140 T C 2.079 176.744 174.700 -0.059 0.000 1.034 140 T CA 2.025 64.093 62.100 -0.054 0.000 1.149 140 T CB -0.245 68.611 68.868 -0.020 0.000 0.860 140 T HN 0.440 nan 8.240 nan 0.000 0.449 141 R N -0.005 120.453 120.500 -0.071 0.000 2.066 141 R HA 0.031 5.757 4.340 2.309 0.000 0.232 141 R C 2.448 178.699 176.300 -0.082 0.000 1.131 141 R CA 1.098 57.168 56.100 -0.051 0.000 0.955 141 R CB -0.255 30.035 30.300 -0.017 0.000 0.851 141 R HN 0.317 nan 8.270 nan 0.000 0.432 142 I N 0.474 120.926 120.570 -0.198 0.000 2.252 142 I HA -0.215 5.340 4.170 2.309 0.000 0.245 142 I C 2.356 178.412 176.117 -0.102 0.000 1.102 142 I CA 1.298 62.487 61.300 -0.183 0.000 1.385 142 I CB -0.783 37.025 38.000 -0.320 0.000 1.064 142 I HN 0.140 nan 8.210 nan 0.000 0.414 143 R N 1.052 121.489 120.500 -0.105 0.000 2.105 143 R HA -0.130 5.595 4.340 2.309 0.000 0.239 143 R C 2.405 178.691 176.300 -0.023 0.000 1.135 143 R CA 1.648 57.713 56.100 -0.058 0.000 0.967 143 R CB -0.240 30.025 30.300 -0.058 0.000 0.861 143 R HN 0.360 nan 8.270 nan 0.000 0.442 144 A N 0.174 122.984 122.820 -0.017 0.000 1.940 144 A HA -0.132 5.573 4.320 2.309 0.000 0.219 144 A C 2.279 179.885 177.584 0.038 0.000 1.176 144 A CA 1.771 53.813 52.037 0.008 0.000 0.631 144 A CB -0.785 18.220 19.000 0.008 0.000 0.814 144 A HN 0.504 nan 8.150 nan 0.000 0.446 145 A N -0.635 122.220 122.820 0.059 0.000 1.872 145 A HA 0.082 5.787 4.320 2.309 0.000 0.214 145 A C 2.220 179.866 177.584 0.104 0.000 1.187 145 A CA 1.543 53.662 52.037 0.136 0.000 0.614 145 A CB -1.022 18.096 19.000 0.196 0.000 0.826 145 A HN 0.350 nan 8.150 nan 0.000 0.442 146 V N 0.145 120.088 119.914 0.048 0.000 2.219 146 V HA -0.403 5.102 4.120 2.309 0.000 0.248 146 V C 2.695 178.813 176.094 0.040 0.000 1.053 146 V CA 2.564 64.886 62.300 0.037 0.000 1.009 146 V CB -1.090 30.739 31.823 0.009 0.000 0.636 146 V HN 0.671 nan 8.190 nan 0.000 0.445 147 Q N -0.631 119.184 119.800 0.026 0.000 2.197 147 Q HA -0.203 5.522 4.340 2.309 0.000 0.207 147 Q C 2.254 178.274 176.000 0.034 0.000 0.984 147 Q CA 1.863 57.680 55.803 0.024 0.000 0.869 147 Q CB -0.385 28.361 28.738 0.013 0.000 0.906 147 Q HN 0.725 nan 8.270 nan 0.000 0.426 148 A N 0.677 123.524 122.820 0.046 0.000 1.970 148 A HA -0.118 5.587 4.320 2.309 0.000 0.216 148 A C 1.956 179.573 177.584 0.056 0.000 1.170 148 A CA 0.956 53.020 52.037 0.045 0.000 0.645 148 A CB -0.327 18.699 19.000 0.043 0.000 0.816 148 A HN 0.232 nan 8.150 nan 0.000 0.447 149 R N 0.434 120.981 120.500 0.079 0.000 2.073 149 R HA -0.204 5.522 4.340 2.309 0.000 0.234 149 R C 2.300 178.637 176.300 0.063 0.000 1.134 149 R CA 1.937 58.091 56.100 0.090 0.000 0.952 149 R CB -0.336 30.037 30.300 0.121 0.000 0.850 149 R HN 0.779 nan 8.270 nan 0.000 0.433 150 Q N -0.561 119.270 119.800 0.051 0.000 2.245 150 Q HA -0.113 5.612 4.340 2.309 0.000 0.201 150 Q C 2.053 178.072 176.000 0.032 0.000 0.955 150 Q CA 0.742 56.568 55.803 0.039 0.000 0.870 150 Q CB -0.281 28.477 28.738 0.032 0.000 0.945 150 Q HN 0.231 nan 8.270 nan 0.000 0.461 151 R N 1.545 122.063 120.500 0.030 0.000 2.127 151 R HA -0.108 5.618 4.340 2.309 0.000 0.238 151 R C 2.147 178.462 176.300 0.025 0.000 1.134 151 R CA 1.755 57.869 56.100 0.024 0.000 0.975 151 R CB -0.211 30.102 30.300 0.022 0.000 0.865 151 R HN 0.615 nan 8.270 nan 0.000 0.447 152 I N -4.237 116.351 120.570 0.031 0.000 3.956 152 I HA 0.399 5.954 4.170 2.309 0.000 0.333 152 I C 0.706 176.842 176.117 0.031 0.000 1.302 152 I CA 0.423 61.740 61.300 0.029 0.000 1.122 152 I CB 0.741 38.760 38.000 0.032 0.000 1.013 152 I HN 0.184 nan 8.210 nan 0.000 0.405 153 G N 1.986 110.806 108.800 0.034 0.000 2.198 153 G HA2 -0.286 5.059 3.960 2.309 0.000 0.257 153 G HA3 -0.286 5.059 3.960 2.309 0.000 0.257 153 G C 0.168 175.093 174.900 0.042 0.000 1.042 153 G CA 0.460 45.581 45.100 0.034 0.000 0.791 153 G HN 0.633 nan 8.290 nan 0.000 0.502 154 S N -0.936 114.796 115.700 0.053 0.000 2.585 154 S HA 0.571 6.427 4.470 2.309 0.000 0.277 154 S C 0.685 175.328 174.600 0.073 0.000 1.241 154 S CA -0.186 58.054 58.200 0.066 0.000 1.041 154 S CB 1.111 64.360 63.200 0.082 0.000 0.987 154 S HN 0.136 nan 8.310 nan 0.000 0.512 155 D N 2.654 123.098 120.400 0.074 0.000 2.363 155 D HA 0.205 6.230 4.640 2.309 0.000 0.214 155 D C 0.536 176.890 176.300 0.091 0.000 1.093 155 D CA -0.096 53.947 54.000 0.072 0.000 0.837 155 D CB -0.077 40.758 40.800 0.058 0.000 0.948 155 D HN 0.579 nan 8.370 nan 0.000 0.507 156 I N 1.468 122.113 120.570 0.126 0.000 2.919 156 I HA -0.154 5.401 4.170 2.309 0.000 0.303 156 I C -0.129 176.075 176.117 0.145 0.000 1.221 156 I CA 0.173 61.581 61.300 0.180 0.000 1.444 156 I CB 0.731 38.904 38.000 0.288 0.000 1.331 156 I HN -0.325 nan 8.210 nan 0.000 0.572 157 V N 8.524 128.507 119.914 0.115 0.000 2.427 157 V HA 0.073 5.578 4.120 2.309 0.000 0.268 157 V C 0.128 176.171 176.094 -0.085 0.000 1.046 157 V CA -0.468 61.854 62.300 0.037 0.000 0.970 157 V CB 0.939 32.779 31.823 0.029 0.000 1.001 157 V HN 0.426 nan 8.190 nan 0.000 0.476 158 V N 7.391 127.210 119.914 -0.158 0.000 2.389 158 V HA 0.338 5.844 4.120 2.309 0.000 0.264 158 V C 0.165 176.139 176.094 -0.200 0.000 1.049 158 V CA -0.196 61.879 62.300 -0.375 0.000 0.932 158 V CB 0.827 32.508 31.823 -0.237 0.000 1.011 158 V HN 0.637 nan 8.190 nan 0.000 0.475 159 I N 4.619 125.066 120.570 -0.204 0.000 2.304 159 I HA 0.471 6.027 4.170 2.309 0.000 0.291 159 I C 0.811 176.962 176.117 0.056 0.000 1.018 159 I CA -0.124 61.155 61.300 -0.034 0.000 1.260 159 I CB 1.276 39.313 38.000 0.062 0.000 1.390 159 I HN 0.660 nan 8.210 nan 0.000 0.475 160 A N 7.697 130.582 122.820 0.109 0.000 2.347 160 A HA 0.419 6.125 4.320 2.309 0.000 0.287 160 A C 0.129 177.855 177.584 0.236 0.000 1.199 160 A CA -0.301 51.860 52.037 0.205 0.000 0.851 160 A CB 0.200 19.386 19.000 0.310 0.000 1.118 160 A HN 0.820 nan 8.150 nan 0.000 0.525 161 R N 1.743 122.349 120.500 0.176 0.000 2.604 161 R HA 0.620 6.345 4.340 2.309 0.000 0.287 161 R C -0.661 175.573 176.300 -0.109 0.000 0.970 161 R CA -0.120 55.932 56.100 -0.080 0.000 0.946 161 R CB 1.431 31.377 30.300 -0.591 0.000 1.127 161 R HN 0.638 nan 8.270 nan 0.000 0.473 162 T N 0.769 115.206 114.554 -0.195 0.000 2.861 162 T HA 0.247 5.982 4.350 2.309 0.000 0.287 162 T C -0.572 173.965 174.700 -0.272 0.000 1.003 162 T CA -0.722 61.200 62.100 -0.296 0.000 0.977 162 T CB 1.364 70.097 68.868 -0.225 0.000 0.996 162 T HN 0.647 nan 8.240 nan 0.000 0.448 163 D N 2.706 122.933 120.400 -0.289 0.000 2.427 163 D HA 0.110 6.135 4.640 2.309 0.000 0.224 163 D C 1.449 177.641 176.300 -0.179 0.000 1.157 163 D CA 0.150 54.016 54.000 -0.223 0.000 0.828 163 D CB 0.623 41.300 40.800 -0.205 0.000 0.974 163 D HN 0.635 nan 8.370 nan 0.000 0.498 164 S N -0.268 115.314 115.700 -0.196 0.000 2.535 164 S HA -0.038 5.817 4.470 2.309 0.000 0.214 164 S C 1.860 176.428 174.600 -0.053 0.000 0.980 164 S CA -0.250 57.832 58.200 -0.197 0.000 0.907 164 S CB 0.185 63.167 63.200 -0.365 0.000 0.790 164 S HN 0.149 nan 8.310 nan 0.000 0.510 165 L N 2.928 124.137 121.223 -0.024 0.000 2.013 165 L HA -0.191 5.534 4.340 2.309 0.000 0.212 165 L C 2.684 179.587 176.870 0.055 0.000 1.073 165 L CA 2.642 57.510 54.840 0.045 0.000 0.753 165 L CB -1.098 41.001 42.059 0.067 0.000 0.890 165 L HN 0.624 nan 8.230 nan 0.000 0.432 166 Q N -1.448 118.367 119.800 0.025 0.000 2.170 166 Q HA -0.174 5.551 4.340 2.309 0.000 0.203 166 Q C 1.588 177.621 176.000 0.054 0.000 0.976 166 Q CA 2.338 58.160 55.803 0.031 0.000 0.858 166 Q CB -0.777 27.966 28.738 0.008 0.000 0.907 166 Q HN 0.664 nan 8.270 nan 0.000 0.433 167 T N -3.528 111.083 114.554 0.095 0.000 3.038 167 T HA 0.111 5.846 4.350 2.309 0.000 0.244 167 T C 1.050 175.837 174.700 0.144 0.000 1.016 167 T CA 0.572 62.749 62.100 0.127 0.000 1.098 167 T CB -0.190 68.784 68.868 0.176 0.000 0.954 167 T HN 0.330 nan 8.240 nan 0.000 0.469 168 H N 1.649 120.709 119.070 -0.017 0.000 2.595 168 H HA 0.555 6.497 4.556 2.309 0.000 0.265 168 H C 1.344 176.672 175.328 -0.001 0.000 0.953 168 H CA 0.156 56.195 56.048 -0.015 0.000 1.197 168 H CB 0.134 29.877 29.762 -0.031 0.000 1.438 168 H HN 0.751 nan 8.280 nan 0.000 0.531 169 G N -0.470 108.410 108.800 0.134 0.000 2.692 169 G HA2 -0.296 5.049 3.960 2.309 0.000 0.686 169 G HA3 -0.296 5.049 3.960 2.309 0.000 0.686 169 G C 0.262 175.238 174.900 0.127 0.000 1.243 169 G CA -0.134 45.035 45.100 0.115 0.000 0.782 169 G HN 0.236 nan 8.290 nan 0.000 0.625 170 Y N 0.915 121.236 120.300 0.035 0.000 2.102 170 Y HA -0.210 5.725 4.550 2.309 0.000 0.280 170 Y C 2.710 178.632 175.900 0.036 0.000 1.178 170 Y CA 2.975 61.096 58.100 0.034 0.000 1.146 170 Y CB -0.055 38.424 38.460 0.031 0.000 0.968 170 Y HN 0.677 nan 8.280 nan 0.000 0.504 171 E N 0.255 120.398 120.200 -0.094 0.000 2.048 171 E HA -0.311 5.424 4.350 2.309 0.000 0.202 171 E C 2.142 178.637 176.600 -0.175 0.000 1.021 171 E CA 1.796 58.089 56.400 -0.180 0.000 0.825 171 E CB -0.705 28.978 29.700 -0.028 0.000 0.756 171 E HN 0.622 nan 8.360 nan 0.000 0.454 172 E N 0.936 121.098 120.200 -0.063 0.000 2.070 172 E HA -0.164 5.571 4.350 2.309 0.000 0.197 172 E C 2.159 178.707 176.600 -0.088 0.000 1.004 172 E CA 1.824 58.203 56.400 -0.035 0.000 0.805 172 E CB -0.322 29.417 29.700 0.064 0.000 0.744 172 E HN 0.021 nan 8.360 nan 0.000 0.451 173 S N -1.018 114.614 115.700 -0.113 0.000 2.383 173 S HA -0.139 5.716 4.470 2.309 0.000 0.229 173 S C 1.887 176.419 174.600 -0.113 0.000 1.030 173 S CA 1.189 59.327 58.200 -0.104 0.000 1.002 173 S CB -0.233 62.935 63.200 -0.052 0.000 0.829 173 S HN 0.205 nan 8.310 nan 0.000 0.467 174 V N 1.409 121.178 119.914 -0.242 0.000 2.453 174 V HA -0.081 5.424 4.120 2.309 0.000 0.247 174 V C 2.530 178.569 176.094 -0.092 0.000 1.048 174 V CA 1.465 63.644 62.300 -0.201 0.000 1.049 174 V CB -1.007 30.564 31.823 -0.421 0.000 0.672 174 V HN 0.519 nan 8.190 nan 0.000 0.457 175 A N 0.375 123.135 122.820 -0.099 0.000 1.933 175 A HA -0.211 5.494 4.320 2.309 0.000 0.218 175 A C 2.349 179.927 177.584 -0.010 0.000 1.175 175 A CA 1.727 53.733 52.037 -0.051 0.000 0.628 175 A CB -0.395 18.579 19.000 -0.044 0.000 0.814 175 A HN 0.560 nan 8.150 nan 0.000 0.444 176 R N -0.509 119.995 120.500 0.007 0.000 2.073 176 R HA 0.068 5.794 4.340 2.309 0.000 0.229 176 R C 1.999 178.400 176.300 0.168 0.000 1.120 176 R CA 1.202 57.358 56.100 0.094 0.000 0.967 176 R CB -0.591 29.735 30.300 0.044 0.000 0.862 176 R HN 0.456 nan 8.270 nan 0.000 0.436 177 L N 0.762 122.074 121.223 0.148 0.000 2.043 177 L HA -0.225 5.501 4.340 2.309 0.000 0.212 177 L C 2.724 179.629 176.870 0.060 0.000 1.075 177 L CA 1.466 56.448 54.840 0.238 0.000 0.752 177 L CB -0.494 41.764 42.059 0.330 0.000 0.891 177 L HN 0.160 nan 8.230 nan 0.000 0.432 178 R N 0.042 120.525 120.500 -0.028 0.000 2.082 178 R HA -0.189 5.536 4.340 2.309 0.000 0.234 178 R C 2.422 178.622 176.300 -0.166 0.000 1.136 178 R CA 1.570 57.584 56.100 -0.144 0.000 0.935 178 R CB -0.929 29.313 30.300 -0.096 0.000 0.842 178 R HN 0.402 nan 8.270 nan 0.000 0.430 179 A N 1.565 124.337 122.820 -0.081 0.000 1.896 179 A HA -0.273 5.432 4.320 2.309 0.000 0.220 179 A C 2.469 179.985 177.584 -0.114 0.000 1.206 179 A CA 2.519 54.511 52.037 -0.075 0.000 0.647 179 A CB -0.886 18.106 19.000 -0.012 0.000 0.828 179 A HN 0.481 nan 8.150 nan 0.000 0.455 180 A N -1.003 121.767 122.820 -0.083 0.000 1.877 180 A HA -0.192 5.513 4.320 2.309 0.000 0.216 180 A C 2.285 179.787 177.584 -0.137 0.000 1.186 180 A CA 1.808 53.794 52.037 -0.086 0.000 0.620 180 A CB -0.593 18.462 19.000 0.091 0.000 0.822 180 A HN 0.542 nan 8.150 nan 0.000 0.443 181 R N -0.348 119.924 120.500 -0.380 0.000 2.103 181 R HA -0.195 5.530 4.340 2.309 0.000 0.242 181 R C 1.183 177.234 176.300 -0.415 0.000 1.142 181 R CA 2.013 57.647 56.100 -0.778 0.000 0.960 181 R CB -0.452 28.994 30.300 -1.422 0.000 0.858 181 R HN 0.483 nan 8.270 nan 0.000 0.439 182 D N -0.447 119.776 120.400 -0.297 0.000 2.264 182 D HA -0.078 5.947 4.640 2.309 0.000 0.208 182 D C 1.329 177.547 176.300 -0.135 0.000 0.966 182 D CA 1.121 55.007 54.000 -0.191 0.000 0.864 182 D CB 0.093 40.803 40.800 -0.149 0.000 0.933 182 D HN 0.364 nan 8.370 nan 0.000 0.499 183 A N -0.552 122.190 122.820 -0.130 0.000 2.147 183 A HA 0.457 6.163 4.320 2.309 0.000 0.211 183 A C 1.732 179.276 177.584 -0.066 0.000 1.160 183 A CA 1.090 53.069 52.037 -0.095 0.000 0.781 183 A CB 0.357 19.287 19.000 -0.117 0.000 0.842 183 A HN 0.243 nan 8.150 nan 0.000 0.475 184 G N -2.200 106.565 108.800 -0.058 0.000 2.198 184 G HA2 0.268 5.613 3.960 2.309 0.000 0.156 184 G HA3 0.268 5.613 3.960 2.309 0.000 0.156 184 G C 0.364 175.299 174.900 0.059 0.000 1.012 184 G CA 0.025 45.118 45.100 -0.012 0.000 0.692 184 G HN 1.304 nan 8.290 nan 0.000 0.492 185 A N 0.175 123.057 122.820 0.104 0.000 2.466 185 A HA 0.512 6.217 4.320 2.309 0.000 0.238 185 A C 1.151 178.986 177.584 0.418 0.000 1.074 185 A CA 1.017 53.188 52.037 0.225 0.000 0.774 185 A CB 0.321 19.507 19.000 0.311 0.000 1.015 185 A HN 0.181 nan 8.150 nan 0.000 0.498 186 D N -0.505 120.058 120.400 0.271 0.000 2.277 186 D HA 0.153 6.178 4.640 2.309 0.000 0.209 186 D C -0.153 176.139 176.300 -0.014 0.000 0.970 186 D CA 1.204 55.334 54.000 0.217 0.000 0.874 186 D CB 0.441 41.277 40.800 0.061 0.000 0.982 186 D HN 0.225 nan 8.370 nan 0.000 0.504 187 V N 0.351 120.110 119.914 -0.259 0.000 2.808 187 V HA 0.519 6.024 4.120 2.309 0.000 0.308 187 V C 0.244 175.808 176.094 -0.884 0.000 1.099 187 V CA -1.150 60.722 62.300 -0.712 0.000 0.920 187 V CB 2.014 33.626 31.823 -0.352 0.000 1.014 187 V HN 0.039 nan 8.190 nan 0.000 0.425 188 G N 2.058 109.977 108.800 -1.469 0.000 2.395 188 G HA2 0.584 5.929 3.960 2.309 0.000 0.283 188 G HA3 0.584 5.929 3.960 2.309 0.000 0.283 188 G C -1.071 173.717 174.900 -0.187 0.000 1.178 188 G CA -0.243 44.411 45.100 -0.744 0.000 0.837 188 G HN 0.679 nan 8.290 nan 0.000 0.518 189 F N 3.657 123.526 119.950 -0.135 0.000 2.676 189 F HA 0.370 6.282 4.527 2.308 0.000 0.371 189 F C -0.231 175.538 175.800 -0.052 0.000 1.141 189 F CA -1.067 56.865 58.000 -0.114 0.000 1.133 189 F CB 0.875 39.772 39.000 -0.172 0.000 1.376 189 F HN 0.180 nan 8.300 nan 0.000 0.491 190 L N 5.253 126.698 121.223 0.369 0.000 2.363 190 L HA 0.188 5.913 4.340 2.309 0.000 0.286 190 L C 0.001 177.029 176.870 0.264 0.000 1.106 190 L CA -0.222 54.764 54.840 0.243 0.000 0.859 190 L CB 0.459 42.649 42.059 0.219 0.000 1.223 190 L HN 0.580 nan 8.230 nan 0.000 0.446 191 E N 3.719 123.975 120.200 0.094 0.000 2.324 191 E HA 0.305 6.041 4.350 2.309 0.000 0.271 191 E C 0.739 177.313 176.600 -0.043 0.000 1.028 191 E CA 0.697 57.105 56.400 0.012 0.000 0.890 191 E CB 0.705 30.250 29.700 -0.257 0.000 1.004 191 E HN 0.711 nan 8.360 nan 0.000 0.431 192 G N 4.892 113.655 108.800 -0.062 0.000 2.204 192 G HA2 -0.253 5.093 3.960 2.309 0.000 0.244 192 G HA3 -0.253 5.093 3.960 2.309 0.000 0.244 192 G C 0.227 175.130 174.900 0.006 0.000 1.062 192 G CA -0.016 44.995 45.100 -0.148 0.000 0.798 192 G HN 0.591 nan 8.290 nan 0.000 0.496 193 I N 1.295 121.904 120.570 0.066 0.000 2.821 193 I HA -0.005 5.550 4.170 2.309 0.000 0.294 193 I C 1.990 178.148 176.117 0.067 0.000 1.210 193 I CA 1.327 62.678 61.300 0.084 0.000 1.430 193 I CB 0.480 38.546 38.000 0.109 0.000 1.356 193 I HN 0.386 nan 8.210 nan 0.000 0.563 194 T N 0.561 115.144 114.554 0.049 0.000 3.081 194 T HA 0.128 5.863 4.350 2.309 0.000 0.250 194 T C 0.509 175.227 174.700 0.029 0.000 1.100 194 T CA 0.225 62.350 62.100 0.042 0.000 1.038 194 T CB 0.027 68.913 68.868 0.031 0.000 0.962 194 T HN 0.716 nan 8.240 nan 0.000 0.516 195 S N -0.983 114.729 115.700 0.020 0.000 2.611 195 S HA 0.540 6.396 4.470 2.309 0.000 0.268 195 S C 0.240 174.851 174.600 0.018 0.000 1.156 195 S CA -1.166 57.041 58.200 0.012 0.000 0.817 195 S CB 2.018 65.212 63.200 -0.009 0.000 1.122 195 S HN 0.037 nan 8.310 nan 0.000 0.466 196 R N 0.413 120.924 120.500 0.018 0.000 2.073 196 R HA -0.014 5.711 4.340 2.309 0.000 0.229 196 R C 1.621 177.927 176.300 0.011 0.000 1.120 196 R CA 1.907 58.025 56.100 0.030 0.000 0.967 196 R CB -0.544 29.771 30.300 0.025 0.000 0.862 196 R HN 0.809 nan 8.270 nan 0.000 0.436 197 E N 0.320 120.512 120.200 -0.015 0.000 2.113 197 E HA -0.315 5.420 4.350 2.309 0.000 0.210 197 E C 1.778 178.332 176.600 -0.076 0.000 1.040 197 E CA 2.271 58.645 56.400 -0.044 0.000 0.847 197 E CB -0.283 29.382 29.700 -0.059 0.000 0.755 197 E HN 0.361 nan 8.360 nan 0.000 0.459 198 M N -0.312 119.231 119.600 -0.094 0.000 2.236 198 M HA 0.031 5.897 4.480 2.309 0.000 0.266 198 M C 2.093 178.372 176.300 -0.035 0.000 1.070 198 M CA 1.470 56.671 55.300 -0.165 0.000 1.137 198 M CB 0.057 32.551 32.600 -0.177 0.000 1.378 198 M HN 0.169 nan 8.290 nan 0.000 0.426 199 A N 1.181 124.036 122.820 0.058 0.000 1.851 199 A HA -0.203 5.502 4.320 2.309 0.000 0.216 199 A C 2.145 179.750 177.584 0.035 0.000 1.195 199 A CA 1.976 54.120 52.037 0.178 0.000 0.622 199 A CB -0.874 18.308 19.000 0.304 0.000 0.831 199 A HN 0.577 nan 8.150 nan 0.000 0.444 200 R N -1.212 119.292 120.500 0.008 0.000 2.117 200 R HA -0.228 5.497 4.340 2.309 0.000 0.243 200 R C 2.492 178.759 176.300 -0.055 0.000 1.143 200 R CA 1.880 57.952 56.100 -0.047 0.000 0.968 200 R CB -0.221 30.063 30.300 -0.027 0.000 0.863 200 R HN 0.696 nan 8.270 nan 0.000 0.444 201 Q N 0.363 120.140 119.800 -0.039 0.000 2.049 201 Q HA -0.105 5.620 4.340 2.309 0.000 0.198 201 Q C 2.031 178.079 176.000 0.081 0.000 0.971 201 Q CA 1.706 57.503 55.803 -0.011 0.000 0.833 201 Q CB 0.001 28.681 28.738 -0.097 0.000 0.896 201 Q HN 0.250 nan 8.270 nan 0.000 0.434 202 V N -0.317 119.667 119.914 0.117 0.000 2.220 202 V HA -0.299 5.206 4.120 2.309 0.000 0.246 202 V C 2.188 178.308 176.094 0.042 0.000 1.049 202 V CA 2.075 64.478 62.300 0.171 0.000 1.003 202 V CB -1.246 30.688 31.823 0.185 0.000 0.634 202 V HN 0.392 nan 8.190 nan 0.000 0.444 203 I N -0.036 120.468 120.570 -0.110 0.000 2.178 203 I HA -0.430 5.125 4.170 2.309 0.000 0.243 203 I C 2.852 178.933 176.117 -0.059 0.000 1.019 203 I CA 2.599 63.791 61.300 -0.180 0.000 1.294 203 I CB -0.582 37.212 38.000 -0.342 0.000 0.996 203 I HN 0.373 nan 8.210 nan 0.000 0.415 204 Q N 0.411 120.192 119.800 -0.031 0.000 2.020 204 Q HA -0.203 5.522 4.340 2.309 0.000 0.202 204 Q C 1.866 177.886 176.000 0.033 0.000 0.982 204 Q CA 1.852 57.655 55.803 0.001 0.000 0.838 204 Q CB -0.190 28.550 28.738 0.003 0.000 0.899 204 Q HN 0.452 nan 8.270 nan 0.000 0.423 205 D N -0.560 119.879 120.400 0.064 0.000 2.182 205 D HA -0.115 5.910 4.640 2.309 0.000 0.201 205 D C 0.503 176.842 176.300 0.064 0.000 0.986 205 D CA 0.995 55.037 54.000 0.070 0.000 0.847 205 D CB 0.154 41.018 40.800 0.106 0.000 0.942 205 D HN 0.264 nan 8.370 nan 0.000 0.467 206 L N 0.350 121.629 121.223 0.093 0.000 3.062 206 L HA 0.362 6.087 4.340 2.309 0.000 0.255 206 L C 0.400 177.357 176.870 0.145 0.000 1.274 206 L CA -0.596 54.329 54.840 0.142 0.000 1.047 206 L CB 0.424 42.656 42.059 0.289 0.000 1.402 206 L HN -0.186 nan 8.230 nan 0.000 0.550 207 A N -0.043 122.821 122.820 0.074 0.000 2.561 207 A HA 0.405 6.111 4.320 2.309 0.000 0.234 207 A C 1.455 179.089 177.584 0.084 0.000 1.055 207 A CA 1.032 53.103 52.037 0.055 0.000 0.756 207 A CB -0.024 18.988 19.000 0.020 0.000 0.986 207 A HN 0.715 nan 8.150 nan 0.000 0.505 208 G N -0.393 108.460 108.800 0.088 0.000 2.232 208 G HA2 -0.224 5.122 3.960 2.309 0.000 0.226 208 G HA3 -0.224 5.122 3.960 2.309 0.000 0.226 208 G C -0.175 174.848 174.900 0.205 0.000 0.996 208 G CA 0.415 45.579 45.100 0.107 0.000 0.626 208 G HN 1.589 nan 8.290 nan 0.000 0.509 209 W N 2.843 124.132 121.300 -0.018 0.000 2.538 209 W HA 0.690 6.736 4.660 2.309 0.000 0.322 209 W C -2.519 173.996 176.519 -0.007 0.000 1.028 209 W CA -2.924 54.416 57.345 -0.010 0.000 1.228 209 W CB 1.422 30.877 29.460 -0.008 0.000 1.356 209 W HN -0.002 nan 8.180 nan 0.000 0.452 210 P HA 0.175 nan 4.420 nan 0.000 0.268 210 P C -0.793 176.258 177.300 -0.414 0.000 1.204 210 P CA 0.381 63.334 63.100 -0.245 0.000 0.768 210 P CB 0.614 32.197 31.700 -0.195 0.000 0.842 211 L N 2.527 123.624 121.223 -0.210 0.000 2.341 211 L HA 0.558 6.283 4.340 2.309 0.000 0.267 211 L C -0.084 176.810 176.870 0.039 0.000 1.009 211 L CA -1.166 53.584 54.840 -0.150 0.000 0.819 211 L CB 1.814 43.843 42.059 -0.050 0.000 1.323 211 L HN 0.245 nan 8.230 nan 0.000 0.425 212 L N 2.351 123.508 121.223 -0.110 0.000 2.322 212 L HA 0.526 6.251 4.340 2.309 0.000 0.279 212 L C -0.886 175.758 176.870 -0.378 0.000 1.036 212 L CA -0.596 54.058 54.840 -0.309 0.000 0.807 212 L CB 1.729 43.388 42.059 -0.668 0.000 1.226 212 L HN 0.452 nan 8.230 nan 0.000 0.433 213 L N 4.801 125.639 121.223 -0.641 0.000 2.296 213 L HA 0.459 6.184 4.340 2.309 0.000 0.286 213 L C -0.651 175.800 176.870 -0.698 0.000 1.023 213 L CA -0.100 54.240 54.840 -0.834 0.000 0.812 213 L CB 1.169 42.419 42.059 -1.348 0.000 1.223 213 L HN 0.646 nan 8.230 nan 0.000 0.421 214 N N 5.063 123.446 118.700 -0.528 0.000 2.469 214 N HA 0.186 6.311 4.740 2.309 0.000 0.239 214 N C -0.575 174.765 175.510 -0.283 0.000 1.053 214 N CA -0.287 52.500 53.050 -0.438 0.000 0.937 214 N CB 0.595 38.987 38.487 -0.159 0.000 1.163 214 N HN 0.653 nan 8.380 nan 0.000 0.509 215 M N 5.479 124.836 119.600 -0.405 0.000 3.347 215 M HA 0.285 6.150 4.480 2.309 0.000 0.260 215 M C -1.541 174.720 176.300 -0.064 0.000 1.362 215 M CA -0.713 54.451 55.300 -0.226 0.000 1.497 215 M CB -0.325 32.129 32.600 -0.243 0.000 1.080 215 M HN 0.093 nan 8.290 nan 0.000 0.592 216 V N 3.646 123.508 119.914 -0.087 0.000 2.385 216 V HA 0.248 5.753 4.120 2.309 0.000 0.269 216 V C 0.405 176.417 176.094 -0.136 0.000 1.043 216 V CA -0.565 61.679 62.300 -0.093 0.000 0.906 216 V CB 0.533 32.209 31.823 -0.246 0.000 0.995 216 V HN 0.596 nan 8.190 nan 0.000 0.467 217 E N 3.999 124.150 120.200 -0.082 0.000 2.373 217 E HA 0.302 6.038 4.350 2.309 0.000 0.263 217 E C 0.167 176.651 176.600 -0.193 0.000 1.073 217 E CA -0.429 55.818 56.400 -0.255 0.000 0.894 217 E CB 0.254 29.688 29.700 -0.443 0.000 1.008 217 E HN 0.770 nan 8.360 nan 0.000 0.420 218 H N -0.347 118.719 119.070 -0.008 0.000 2.862 218 H HA -0.162 5.779 4.556 2.309 0.000 0.290 218 H C 0.309 175.628 175.328 -0.015 0.000 1.211 218 H CA 0.766 56.811 56.048 -0.005 0.000 1.140 218 H CB -1.694 28.064 29.762 -0.006 0.000 1.341 218 H HN 0.734 nan 8.280 nan 0.000 0.392 219 G N -0.734 108.079 108.800 0.021 0.000 3.407 219 G HA2 0.558 5.904 3.960 2.309 0.000 0.187 219 G HA3 0.558 5.904 3.960 2.309 0.000 0.187 219 G C 1.003 176.021 174.900 0.196 0.000 1.262 219 G CA 0.111 45.238 45.100 0.044 0.000 0.808 219 G HN 0.298 nan 8.290 nan 0.000 0.687 220 A N -0.874 122.226 122.820 0.465 0.000 2.178 220 A HA 0.437 6.142 4.320 2.309 0.000 0.211 220 A C 0.963 178.656 177.584 0.182 0.000 1.157 220 A CA 0.963 53.160 52.037 0.267 0.000 0.780 220 A CB -0.178 18.932 19.000 0.182 0.000 0.828 220 A HN 0.360 nan 8.150 nan 0.000 0.476 221 T N 2.648 117.315 114.554 0.189 0.000 2.797 221 T HA 0.512 6.247 4.350 2.309 0.000 0.279 221 T C -2.706 172.023 174.700 0.048 0.000 0.991 221 T CA -1.110 61.058 62.100 0.113 0.000 0.979 221 T CB 1.880 70.826 68.868 0.130 0.000 0.943 221 T HN 0.166 nan 8.240 nan 0.000 0.444 222 P HA 0.286 nan 4.420 nan 0.000 0.276 222 P C -0.637 176.662 177.300 -0.002 0.000 1.244 222 P CA -0.603 62.507 63.100 0.017 0.000 0.801 222 P CB 0.581 32.295 31.700 0.023 0.000 1.006 223 S N 1.219 116.912 115.700 -0.012 0.000 2.443 223 S HA 0.244 6.099 4.470 2.309 0.000 0.284 223 S C 0.427 175.030 174.600 0.005 0.000 1.206 223 S CA -0.072 58.117 58.200 -0.019 0.000 1.074 223 S CB -0.955 62.226 63.200 -0.032 0.000 0.963 223 S HN 0.235 nan 8.310 nan 0.000 0.501 224 I N 3.265 123.841 120.570 0.009 0.000 2.389 224 I HA 0.250 5.806 4.170 2.309 0.000 0.288 224 I C 0.637 176.792 176.117 0.063 0.000 0.999 224 I CA -0.395 60.917 61.300 0.020 0.000 1.129 224 I CB 1.804 39.799 38.000 -0.008 0.000 1.288 224 I HN 0.567 nan 8.210 nan 0.000 0.444 225 S N 4.742 120.488 115.700 0.076 0.000 2.600 225 S HA 0.437 6.292 4.470 2.309 0.000 0.265 225 S C 1.276 175.971 174.600 0.158 0.000 1.325 225 S CA -0.034 58.241 58.200 0.124 0.000 1.002 225 S CB 1.552 64.801 63.200 0.081 0.000 0.921 225 S HN 0.720 nan 8.310 nan 0.000 0.554 226 A N 2.358 125.333 122.820 0.259 0.000 1.851 226 A HA 0.118 5.823 4.320 2.309 0.000 0.216 226 A C 2.510 180.215 177.584 0.202 0.000 1.195 226 A CA 2.052 54.304 52.037 0.357 0.000 0.622 226 A CB -1.868 17.412 19.000 0.467 0.000 0.831 226 A HN 1.556 nan 8.150 nan 0.000 0.444 227 A N -0.709 122.188 122.820 0.129 0.000 1.958 227 A HA -0.274 5.431 4.320 2.309 0.000 0.221 227 A C 2.051 179.602 177.584 -0.055 0.000 1.178 227 A CA 2.112 54.158 52.037 0.016 0.000 0.642 227 A CB -0.570 18.447 19.000 0.028 0.000 0.816 227 A HN 0.705 nan 8.150 nan 0.000 0.453 228 E N -0.645 119.553 120.200 -0.004 0.000 2.046 228 E HA -0.032 5.703 4.350 2.309 0.000 0.190 228 E C 2.305 178.904 176.600 -0.002 0.000 0.982 228 E CA 0.752 57.149 56.400 -0.004 0.000 0.800 228 E CB -0.216 29.498 29.700 0.024 0.000 0.756 228 E HN 0.552 nan 8.360 nan 0.000 0.449 229 A N 1.777 124.610 122.820 0.023 0.000 1.908 229 A HA -0.260 5.445 4.320 2.309 0.000 0.218 229 A C 2.078 179.626 177.584 -0.059 0.000 1.181 229 A CA 1.901 53.998 52.037 0.100 0.000 0.627 229 A CB -0.495 18.544 19.000 0.064 0.000 0.818 229 A HN 0.168 nan 8.150 nan 0.000 0.445 230 K N -0.628 119.433 120.400 -0.566 0.000 1.991 230 K HA -0.214 5.491 4.320 2.309 0.000 0.212 230 K C 2.152 178.510 176.600 -0.403 0.000 1.049 230 K CA 1.580 57.237 56.287 -1.051 0.000 0.932 230 K CB -0.251 31.527 32.500 -1.203 0.000 0.717 230 K HN 0.430 nan 8.250 nan 0.000 0.441 231 E N 0.729 120.782 120.200 -0.246 0.000 2.086 231 E HA -0.239 5.497 4.350 2.309 0.000 0.200 231 E C 1.965 178.516 176.600 -0.083 0.000 1.012 231 E CA 1.790 58.114 56.400 -0.128 0.000 0.812 231 E CB -0.144 29.506 29.700 -0.083 0.000 0.743 231 E HN 0.434 nan 8.360 nan 0.000 0.453 232 M N -1.471 118.107 119.600 -0.036 0.000 2.260 232 M HA -0.150 5.715 4.480 2.309 0.000 0.261 232 M C 1.555 177.786 176.300 -0.115 0.000 1.066 232 M CA 1.621 56.907 55.300 -0.024 0.000 1.082 232 M CB -0.089 32.569 32.600 0.098 0.000 1.388 232 M HN 0.339 nan 8.290 nan 0.000 0.419 233 G N -0.391 108.340 108.800 -0.116 0.000 2.159 233 G HA2 -0.168 5.178 3.960 2.309 0.000 0.170 233 G HA3 -0.168 5.178 3.960 2.309 0.000 0.170 233 G C -0.107 174.697 174.900 -0.160 0.000 1.007 233 G CA -0.755 44.254 45.100 -0.152 0.000 0.672 233 G HN 0.300 nan 8.290 nan 0.000 0.507 234 F N 0.202 120.133 119.950 -0.031 0.000 2.403 234 F HA 0.612 6.525 4.527 2.309 0.000 0.320 234 F C 1.883 177.808 175.800 0.209 0.000 1.176 234 F CA -0.354 57.682 58.000 0.061 0.000 1.206 234 F CB 0.695 39.758 39.000 0.106 0.000 1.235 234 F HN -0.152 nan 8.300 nan 0.000 0.565 235 R N 0.835 121.562 120.500 0.378 0.000 2.250 235 R HA 0.375 6.100 4.340 2.309 0.000 0.194 235 R C -0.413 175.913 176.300 0.042 0.000 0.927 235 R CA 0.402 56.673 56.100 0.285 0.000 1.052 235 R CB 0.319 30.669 30.300 0.082 0.000 1.055 235 R HN 0.481 nan 8.270 nan 0.000 0.537 236 I N 0.617 121.135 120.570 -0.088 0.000 2.686 236 I HA 0.421 5.976 4.170 2.309 0.000 0.295 236 I C -0.885 174.984 176.117 -0.412 0.000 1.114 236 I CA -0.786 60.292 61.300 -0.370 0.000 1.038 236 I CB 3.153 40.969 38.000 -0.306 0.000 1.238 236 I HN -0.189 nan 8.210 nan 0.000 0.420 237 I N 6.568 126.790 120.570 -0.580 0.000 2.447 237 I HA 0.515 6.070 4.170 2.309 0.000 0.287 237 I C -0.674 174.969 176.117 -0.790 0.000 1.023 237 I CA -0.637 60.279 61.300 -0.640 0.000 1.083 237 I CB 1.149 38.853 38.000 -0.493 0.000 1.245 237 I HN 0.545 nan 8.210 nan 0.000 0.434 238 I N 3.605 123.654 120.570 -0.868 0.000 2.793 238 I HA 0.545 6.100 4.170 2.309 0.000 0.313 238 I C -1.455 174.032 176.117 -1.050 0.000 0.998 238 I CA -0.446 60.343 61.300 -0.851 0.000 1.140 238 I CB 1.686 39.115 38.000 -0.951 0.000 1.327 238 I HN 0.465 nan 8.210 nan 0.000 0.491 239 F N 2.168 121.973 119.950 -0.241 0.000 2.769 239 F HA 0.405 6.317 4.527 2.308 0.000 0.358 239 F C -2.057 173.668 175.800 -0.125 0.000 1.285 239 F CA -1.382 56.518 58.000 -0.167 0.000 1.199 239 F CB 0.793 39.721 39.000 -0.119 0.000 1.558 239 F HN 0.275 nan 8.300 nan 0.000 0.583 240 P HA -0.219 nan 4.420 nan 0.000 0.218 240 P C 0.959 178.077 177.300 -0.305 0.000 1.152 240 P CA 1.908 64.888 63.100 -0.200 0.000 0.857 240 P CB -0.008 31.302 31.700 -0.649 0.000 0.787 241 F N -2.570 117.461 119.950 0.135 0.000 2.664 241 F HA 0.340 6.252 4.527 2.308 0.000 0.303 241 F C 2.104 177.943 175.800 0.064 0.000 1.092 241 F CA -0.251 57.793 58.000 0.073 0.000 1.305 241 F CB -0.412 38.611 39.000 0.038 0.000 1.054 241 F HN -0.143 nan 8.300 nan 0.000 0.565 242 A N 0.914 123.844 122.820 0.184 0.000 1.915 242 A HA -0.300 5.406 4.320 2.309 0.000 0.220 242 A C 2.365 180.009 177.584 0.101 0.000 1.198 242 A CA 2.559 54.648 52.037 0.087 0.000 0.647 242 A CB -0.907 18.099 19.000 0.009 0.000 0.825 242 A HN 0.388 nan 8.150 nan 0.000 0.456 243 A N -1.736 121.183 122.820 0.165 0.000 2.014 243 A HA 0.377 6.082 4.320 2.309 0.000 0.210 243 A C 2.110 179.844 177.584 0.250 0.000 1.188 243 A CA 0.859 53.021 52.037 0.208 0.000 0.731 243 A CB -0.390 18.768 19.000 0.265 0.000 0.858 243 A HN 0.545 nan 8.150 nan 0.000 0.464 244 L N -0.217 121.139 121.223 0.222 0.000 2.027 244 L HA 0.017 5.742 4.340 2.309 0.000 0.206 244 L C 2.492 179.367 176.870 0.009 0.000 1.074 244 L CA 1.608 56.456 54.840 0.013 0.000 0.745 244 L CB -0.640 41.337 42.059 -0.137 0.000 0.898 244 L HN 0.377 nan 8.230 nan 0.000 0.433 245 G N 0.256 109.087 108.800 0.051 0.000 2.553 245 G HA2 -0.271 5.074 3.960 2.309 0.000 0.218 245 G HA3 -0.271 5.074 3.960 2.309 0.000 0.218 245 G C -0.732 174.179 174.900 0.018 0.000 1.195 245 G CA 1.147 46.250 45.100 0.005 0.000 0.779 245 G HN 0.380 nan 8.290 nan 0.000 0.577 246 P HA 0.017 nan 4.420 nan 0.000 0.217 246 P C 2.086 179.413 177.300 0.045 0.000 1.150 246 P CA 1.851 64.978 63.100 0.044 0.000 0.832 246 P CB -0.146 31.585 31.700 0.053 0.000 0.787 247 A N -0.753 122.109 122.820 0.070 0.000 1.969 247 A HA -0.102 5.603 4.320 2.309 0.000 0.218 247 A C 2.271 179.879 177.584 0.039 0.000 1.169 247 A CA 1.387 53.471 52.037 0.078 0.000 0.635 247 A CB -1.548 17.544 19.000 0.153 0.000 0.810 247 A HN 0.037 nan 8.150 nan 0.000 0.445 248 V N -0.328 119.590 119.914 0.007 0.000 2.453 248 V HA -0.174 5.332 4.120 2.309 0.000 0.247 248 V C 3.004 179.091 176.094 -0.011 0.000 1.048 248 V CA 1.686 63.975 62.300 -0.017 0.000 1.049 248 V CB -0.978 30.812 31.823 -0.056 0.000 0.672 248 V HN 0.597 nan 8.190 nan 0.000 0.457 249 A N 0.158 122.974 122.820 -0.007 0.000 1.877 249 A HA -0.097 5.608 4.320 2.309 0.000 0.216 249 A C 2.414 179.998 177.584 0.000 0.000 1.186 249 A CA 2.044 54.077 52.037 -0.007 0.000 0.620 249 A CB -0.816 18.183 19.000 -0.003 0.000 0.822 249 A HN 0.543 nan 8.150 nan 0.000 0.443 250 A N -0.648 122.177 122.820 0.009 0.000 1.930 250 A HA -0.066 5.639 4.320 2.309 0.000 0.217 250 A C 2.249 179.838 177.584 0.009 0.000 1.175 250 A CA 1.728 53.771 52.037 0.010 0.000 0.627 250 A CB -0.519 18.491 19.000 0.016 0.000 0.815 250 A HN 0.540 nan 8.150 nan 0.000 0.443 251 M N -1.235 118.372 119.600 0.012 0.000 2.200 251 M HA -0.068 5.798 4.480 2.309 0.000 0.265 251 M C 2.360 178.663 176.300 0.004 0.000 1.066 251 M CA 1.569 56.876 55.300 0.012 0.000 1.127 251 M CB -0.339 32.273 32.600 0.019 0.000 1.379 251 M HN 0.543 nan 8.290 nan 0.000 0.420 252 R N 1.015 121.515 120.500 -0.000 0.000 2.066 252 R HA -0.201 5.525 4.340 2.309 0.000 0.232 252 R C 1.902 178.200 176.300 -0.004 0.000 1.131 252 R CA 1.997 58.095 56.100 -0.005 0.000 0.955 252 R CB -0.203 30.090 30.300 -0.011 0.000 0.851 252 R HN 0.197 nan 8.270 nan 0.000 0.432 253 E N 0.484 120.682 120.200 -0.004 0.000 2.048 253 E HA -0.230 5.505 4.350 2.309 0.000 0.202 253 E C 1.812 178.411 176.600 -0.002 0.000 1.021 253 E CA 2.380 58.778 56.400 -0.003 0.000 0.825 253 E CB -0.354 29.345 29.700 -0.002 0.000 0.756 253 E HN 0.497 nan 8.360 nan 0.000 0.454 254 A N -0.036 122.784 122.820 -0.000 0.000 1.898 254 A HA -0.165 5.540 4.320 2.309 0.000 0.216 254 A C 2.196 179.780 177.584 -0.000 0.000 1.181 254 A CA 1.868 53.905 52.037 -0.000 0.000 0.620 254 A CB -0.446 18.554 19.000 0.001 0.000 0.819 254 A HN 0.283 nan 8.150 nan 0.000 0.442 255 M N -0.757 118.844 119.600 0.001 0.000 2.159 255 M HA -0.138 5.727 4.480 2.309 0.000 0.263 255 M C 1.914 178.213 176.300 -0.000 0.000 1.063 255 M CA 1.588 56.889 55.300 0.001 0.000 1.110 255 M CB -1.262 31.339 32.600 0.002 0.000 1.374 255 M HN 0.517 nan 8.290 nan 0.000 0.411 256 E N 0.227 120.426 120.200 -0.002 0.000 2.077 256 E HA -0.181 5.554 4.350 2.309 0.000 0.193 256 E C 2.081 178.679 176.600 -0.002 0.000 0.989 256 E CA 1.313 57.712 56.400 -0.003 0.000 0.800 256 E CB -0.006 29.691 29.700 -0.004 0.000 0.746 256 E HN 0.358 nan 8.360 nan 0.000 0.452 257 K N 0.288 120.686 120.400 -0.002 0.000 2.002 257 K HA -0.198 5.508 4.320 2.309 0.000 0.209 257 K C 2.142 178.741 176.600 -0.002 0.000 1.048 257 K CA 1.135 57.421 56.287 -0.002 0.000 0.930 257 K CB -0.231 32.267 32.500 -0.003 0.000 0.714 257 K HN 0.065 nan 8.250 nan 0.000 0.438 258 L N 2.255 123.477 121.223 -0.001 0.000 1.997 258 L HA -0.258 5.467 4.340 2.309 0.000 0.216 258 L C 2.209 179.079 176.870 -0.000 0.000 1.074 258 L CA 1.925 56.765 54.840 -0.001 0.000 0.763 258 L CB -0.546 41.513 42.059 0.000 0.000 0.890 258 L HN 0.157 nan 8.230 nan 0.000 0.434 259 K N -0.630 119.769 120.400 -0.000 0.000 2.074 259 K HA -0.215 5.490 4.320 2.309 0.000 0.209 259 K C 2.225 178.825 176.600 -0.001 0.000 1.048 259 K CA 2.058 58.345 56.287 -0.000 0.000 0.926 259 K CB -0.113 32.387 32.500 -0.000 0.000 0.713 259 K HN 0.430 nan 8.250 nan 0.000 0.444 260 R N 0.030 120.529 120.500 -0.001 0.000 2.075 260 R HA -0.067 5.658 4.340 2.309 0.000 0.226 260 R C 1.762 178.062 176.300 -0.001 0.000 1.114 260 R CA 1.317 57.416 56.100 -0.001 0.000 0.972 260 R CB -0.048 30.251 30.300 -0.002 0.000 0.869 260 R HN 0.138 nan 8.270 nan 0.000 0.437 261 D N -1.165 119.234 120.400 -0.001 0.000 2.240 261 D HA 0.069 6.095 4.640 2.309 0.000 0.206 261 D C 1.248 177.548 176.300 -0.001 0.000 0.963 261 D CA 1.224 55.223 54.000 -0.001 0.000 0.863 261 D CB 0.219 41.017 40.800 -0.002 0.000 0.973 261 D HN 0.377 nan 8.370 nan 0.000 0.501 262 G N 0.671 109.471 108.800 -0.000 0.000 2.184 262 G HA2 -0.286 5.059 3.960 2.309 0.000 0.264 262 G HA3 -0.286 5.059 3.960 2.309 0.000 0.264 262 G C 0.241 175.142 174.900 0.000 0.000 0.975 262 G CA 0.560 45.660 45.100 0.000 0.000 0.642 262 G HN 0.395 nan 8.290 nan 0.000 0.536 263 I N -0.606 119.964 120.570 -0.001 0.000 2.680 263 I HA 0.588 6.143 4.170 2.309 0.000 0.291 263 I C -2.031 174.085 176.117 -0.003 0.000 1.244 263 I CA -2.168 59.131 61.300 -0.001 0.000 1.042 263 I CB 1.772 39.771 38.000 -0.002 0.000 1.277 263 I HN -0.118 nan 8.210 nan 0.000 0.423 264 P HA 0.140 nan 4.420 nan 0.000 0.219 264 P C 0.561 177.857 177.300 -0.006 0.000 1.150 264 P CA 1.203 64.300 63.100 -0.004 0.000 0.814 264 P CB 0.112 31.809 31.700 -0.006 0.000 0.787 265 G N 0.226 109.021 108.800 -0.007 0.000 2.359 265 G HA2 -0.215 5.131 3.960 2.309 0.000 0.298 265 G HA3 -0.215 5.131 3.960 2.309 0.000 0.298 265 G C -0.154 174.740 174.900 -0.011 0.000 1.030 265 G CA -0.485 44.610 45.100 -0.008 0.000 1.149 265 G HN 0.197 nan 8.290 nan 0.000 0.512 266 L N 0.441 121.655 121.223 -0.014 0.000 2.461 266 L HA 0.249 5.974 4.340 2.309 0.000 0.272 266 L C 1.071 177.930 176.870 -0.019 0.000 1.197 266 L CA -0.029 54.800 54.840 -0.019 0.000 0.836 266 L CB 0.614 42.657 42.059 -0.027 0.000 1.105 266 L HN 0.585 nan 8.230 nan 0.000 0.477 267 D N 2.156 122.544 120.400 -0.019 0.000 2.506 267 D HA -0.095 5.930 4.640 2.309 0.000 0.234 267 D C 1.307 177.594 176.300 -0.023 0.000 1.143 267 D CA 0.288 54.277 54.000 -0.018 0.000 0.871 267 D CB 0.782 41.571 40.800 -0.018 0.000 1.190 267 D HN 0.530 nan 8.370 nan 0.000 0.459 268 K N 3.682 124.071 120.400 -0.019 0.000 2.218 268 K HA -0.280 5.425 4.320 2.309 0.000 0.205 268 K C 1.447 178.031 176.600 -0.026 0.000 1.046 268 K CA 1.601 57.876 56.287 -0.021 0.000 0.933 268 K CB -0.100 32.391 32.500 -0.015 0.000 0.728 268 K HN 0.723 nan 8.250 nan 0.000 0.454 269 E N 0.487 120.671 120.200 -0.027 0.000 2.338 269 E HA -0.168 5.567 4.350 2.309 0.000 0.197 269 E C 0.649 177.222 176.600 -0.045 0.000 1.007 269 E CA 0.537 56.918 56.400 -0.031 0.000 0.849 269 E CB -0.038 29.647 29.700 -0.026 0.000 0.774 269 E HN 0.371 nan 8.360 nan 0.000 0.506 270 M N 2.685 122.255 119.600 -0.051 0.000 3.462 270 M HA 0.088 5.954 4.480 2.309 0.000 0.219 270 M C -0.299 175.948 176.300 -0.090 0.000 1.207 270 M CA -0.225 55.032 55.300 -0.073 0.000 1.284 270 M CB 0.552 33.114 32.600 -0.063 0.000 1.160 270 M HN -0.028 nan 8.290 nan 0.000 0.598 271 T N -1.384 113.119 114.554 -0.086 0.000 2.855 271 T HA 0.197 5.932 4.350 2.309 0.000 0.314 271 T C -1.903 172.692 174.700 -0.175 0.000 1.077 271 T CA -1.244 60.801 62.100 -0.093 0.000 1.095 271 T CB 0.299 69.130 68.868 -0.061 0.000 0.987 271 T HN 0.198 nan 8.240 nan 0.000 0.546 272 P HA -0.157 nan 4.420 nan 0.000 0.215 272 P C 1.770 178.761 177.300 -0.514 0.000 1.163 272 P CA 1.296 64.158 63.100 -0.397 0.000 0.894 272 P CB -0.039 31.617 31.700 -0.074 0.000 0.791 273 Q N -1.409 118.328 119.800 -0.104 0.000 2.045 273 Q HA -0.214 5.512 4.340 2.309 0.000 0.206 273 Q C 2.247 178.203 176.000 -0.074 0.000 0.991 273 Q CA 1.664 57.475 55.803 0.014 0.000 0.851 273 Q CB -1.037 27.723 28.738 0.037 0.000 0.911 273 Q HN 0.145 nan 8.270 nan 0.000 0.418 274 M N -0.040 119.494 119.600 -0.110 0.000 2.103 274 M HA -0.229 5.636 4.480 2.309 0.000 0.255 274 M C 1.784 177.997 176.300 -0.145 0.000 1.074 274 M CA 1.822 57.059 55.300 -0.106 0.000 1.090 274 M CB -0.468 32.071 32.600 -0.102 0.000 1.325 274 M HN 0.304 nan 8.290 nan 0.000 0.403 275 L N -1.971 119.073 121.223 -0.299 0.000 2.209 275 L HA -0.103 5.622 4.340 2.309 0.000 0.207 275 L C 2.168 178.913 176.870 -0.209 0.000 1.094 275 L CA 0.628 55.284 54.840 -0.305 0.000 0.790 275 L CB -0.613 41.190 42.059 -0.426 0.000 0.932 275 L HN 0.163 nan 8.230 nan 0.000 0.447 276 F N -0.385 119.549 119.950 -0.027 0.000 2.259 276 F HA -0.065 5.859 4.527 2.328 0.000 0.298 276 F C 2.712 178.487 175.800 -0.042 0.000 1.088 276 F CA 0.401 58.381 58.000 -0.034 0.000 1.358 276 F CB -0.188 38.789 39.000 -0.038 0.000 1.040 276 F HN -0.122 nan 8.300 nan 0.000 0.505 277 R N 0.309 120.872 120.500 0.105 0.000 2.120 277 R HA -0.123 5.602 4.340 2.309 0.000 0.234 277 R C 2.087 178.401 176.300 0.022 0.000 1.123 277 R CA 1.100 57.226 56.100 0.043 0.000 0.975 277 R CB -0.491 29.817 30.300 0.012 0.000 0.866 277 R HN 0.158 nan 8.270 nan 0.000 0.446 278 V N -0.341 119.580 119.914 0.011 0.000 2.594 278 V HA -0.248 5.257 4.120 2.309 0.000 0.253 278 V C 1.492 177.596 176.094 0.017 0.000 1.069 278 V CA 1.200 63.503 62.300 0.004 0.000 1.082 278 V CB -0.169 31.646 31.823 -0.013 0.000 0.680 278 V HN 0.429 nan 8.190 nan 0.000 0.469 279 C N 0.950 120.278 119.300 0.047 0.000 2.404 279 C HA 0.594 6.439 4.460 2.309 0.000 0.325 279 C C 1.733 176.743 174.990 0.034 0.000 1.363 279 C CA 0.013 59.060 59.018 0.048 0.000 1.775 279 C CB -1.152 26.644 27.740 0.094 0.000 2.254 279 C HN 0.814 nan 8.230 nan 0.000 0.568 280 G N 1.051 109.862 108.800 0.019 0.000 2.157 280 G HA2 -0.304 5.042 3.960 2.309 0.000 0.248 280 G HA3 -0.304 5.042 3.960 2.309 0.000 0.248 280 G C 0.759 175.645 174.900 -0.023 0.000 0.979 280 G CA 0.510 45.608 45.100 -0.004 0.000 0.650 280 G HN 0.505 nan 8.290 nan 0.000 0.529 281 L N 0.901 122.115 121.223 -0.015 0.000 1.978 281 L HA -0.072 5.654 4.340 2.309 0.000 0.218 281 L C 2.437 179.233 176.870 -0.123 0.000 1.075 281 L CA 3.222 58.021 54.840 -0.068 0.000 0.767 281 L CB -0.428 41.629 42.059 -0.003 0.000 0.890 281 L HN 0.247 nan 8.230 nan 0.000 0.434 282 D N -0.516 119.836 120.400 -0.080 0.000 2.154 282 D HA -0.290 5.736 4.640 2.309 0.000 0.190 282 D C 2.111 178.365 176.300 -0.076 0.000 1.003 282 D CA 1.859 55.811 54.000 -0.080 0.000 0.849 282 D CB -0.174 40.600 40.800 -0.044 0.000 0.942 282 D HN 0.564 nan 8.370 nan 0.000 0.446 283 E N 0.354 120.522 120.200 -0.053 0.000 2.107 283 E HA -0.051 5.685 4.350 2.309 0.000 0.191 283 E C 1.976 178.553 176.600 -0.038 0.000 0.982 283 E CA 1.094 57.472 56.400 -0.036 0.000 0.809 283 E CB -0.185 29.503 29.700 -0.022 0.000 0.756 283 E HN -0.002 nan 8.360 nan 0.000 0.459 284 S N -0.154 115.512 115.700 -0.057 0.000 2.382 284 S HA -0.100 5.755 4.470 2.309 0.000 0.228 284 S C 1.844 176.410 174.600 -0.056 0.000 1.027 284 S CA 1.390 59.564 58.200 -0.044 0.000 0.991 284 S CB -0.237 62.925 63.200 -0.063 0.000 0.823 284 S HN 0.345 nan 8.310 nan 0.000 0.469 285 M N 0.559 120.043 119.600 -0.193 0.000 2.374 285 M HA -0.052 5.813 4.480 2.309 0.000 0.264 285 M C 2.002 178.295 176.300 -0.012 0.000 1.067 285 M CA 1.099 56.240 55.300 -0.266 0.000 1.103 285 M CB -0.182 32.146 32.600 -0.453 0.000 1.402 285 M HN 0.174 nan 8.290 nan 0.000 0.444 286 K N -0.308 120.084 120.400 -0.013 0.000 2.076 286 K HA -0.038 5.668 4.320 2.309 0.000 0.204 286 K C 1.856 178.479 176.600 0.038 0.000 1.051 286 K CA 0.822 57.118 56.287 0.016 0.000 0.949 286 K CB 0.003 32.504 32.500 0.001 0.000 0.726 286 K HN 0.101 nan 8.250 nan 0.000 0.443 287 V N 1.932 121.868 119.914 0.038 0.000 2.282 287 V HA -0.326 5.179 4.120 2.309 0.000 0.249 287 V C 1.933 178.062 176.094 0.059 0.000 1.057 287 V CA 2.343 64.667 62.300 0.041 0.000 1.032 287 V CB -0.497 31.348 31.823 0.036 0.000 0.645 287 V HN 0.418 nan 8.190 nan 0.000 0.447 288 D N -0.171 120.293 120.400 0.107 0.000 2.084 288 D HA -0.161 5.864 4.640 2.309 0.000 0.194 288 D C 2.122 178.472 176.300 0.083 0.000 0.990 288 D CA 1.585 55.654 54.000 0.116 0.000 0.826 288 D CB -0.215 40.733 40.800 0.246 0.000 0.971 288 D HN 0.384 nan 8.370 nan 0.000 0.453 289 A N -0.110 122.772 122.820 0.103 0.000 1.902 289 A HA -0.213 5.492 4.320 2.309 0.000 0.217 289 A C 2.200 179.809 177.584 0.041 0.000 1.181 289 A CA 1.655 53.735 52.037 0.072 0.000 0.623 289 A CB -0.845 18.199 19.000 0.073 0.000 0.818 289 A HN 0.345 nan 8.150 nan 0.000 0.443 290 Q N -0.941 118.881 119.800 0.036 0.000 2.181 290 Q HA -0.100 5.625 4.340 2.309 0.000 0.205 290 Q C 2.097 178.108 176.000 0.018 0.000 0.980 290 Q CA 1.473 57.290 55.803 0.023 0.000 0.862 290 Q CB -0.290 28.460 28.738 0.020 0.000 0.905 290 Q HN 0.702 nan 8.270 nan 0.000 0.429 291 A N -0.520 122.312 122.820 0.020 0.000 2.132 291 A HA 0.233 5.938 4.320 2.309 0.000 0.213 291 A C 0.963 178.550 177.584 0.005 0.000 1.154 291 A CA 0.809 52.853 52.037 0.011 0.000 0.753 291 A CB 0.261 19.268 19.000 0.012 0.000 0.826 291 A HN 0.289 nan 8.150 nan 0.000 0.469 292 G N -0.586 108.216 108.800 0.003 0.000 2.626 292 G HA2 0.509 5.854 3.960 2.309 0.000 0.304 292 G HA3 0.509 5.854 3.960 2.309 0.000 0.304 292 G C 0.000 174.902 174.900 0.002 0.000 1.385 292 G CA 0.153 45.259 45.100 0.009 0.000 0.957 292 G HN 0.499 nan 8.290 nan 0.000 0.504 293 G N -0.042 108.761 108.800 0.005 0.000 2.502 293 G HA2 0.580 5.926 3.960 2.309 0.000 0.305 293 G HA3 0.580 5.926 3.960 2.309 0.000 0.305 293 G C 0.655 175.540 174.900 -0.024 0.000 1.190 293 G CA 0.211 45.297 45.100 -0.024 0.000 0.933 293 G HN 1.189 nan 8.290 nan 0.000 0.503 294 A N -0.694 122.089 122.820 -0.062 0.000 2.431 294 A HA 0.581 6.286 4.320 2.309 0.000 0.239 294 A C 2.060 179.587 177.584 -0.094 0.000 1.230 294 A CA 1.164 53.171 52.037 -0.050 0.000 0.928 294 A CB 0.039 19.012 19.000 -0.045 0.000 1.006 294 A HN 1.122 nan 8.150 nan 0.000 0.520 295 A N -0.728 121.958 122.820 -0.222 0.000 2.019 295 A HA 0.124 5.830 4.320 2.309 0.000 0.219 295 A C 1.075 178.430 177.584 -0.383 0.000 1.164 295 A CA 0.970 52.751 52.037 -0.427 0.000 0.644 295 A CB -0.542 17.984 19.000 -0.790 0.000 0.805 295 A HN 0.504 nan 8.150 nan 0.000 0.449 296 F N -0.370 119.573 119.950 -0.011 0.000 2.855 296 F HA 0.212 4.724 4.527 -0.025 0.000 0.317 296 F C -0.190 175.607 175.800 -0.005 0.000 1.169 296 F CA -0.824 57.170 58.000 -0.010 0.000 1.299 296 F CB 0.689 39.682 39.000 -0.011 0.000 0.962 296 F HN -0.008 nan 8.300 nan 0.000 0.506 297 D N 0.796 121.271 120.400 0.126 0.000 2.347 297 D HA 0.351 6.377 4.640 2.309 0.000 0.235 297 D C 0.726 177.064 176.300 0.063 0.000 1.149 297 D CA 0.627 54.673 54.000 0.078 0.000 0.850 297 D CB 1.404 42.225 40.800 0.034 0.000 1.061 297 D HN 0.522 nan 8.370 nan 0.000 0.487 298 G N 3.013 111.847 108.800 0.058 0.000 2.207 298 G HA2 -0.082 5.264 3.960 2.309 0.000 0.216 298 G HA3 -0.082 5.264 3.960 2.309 0.000 0.216 298 G C 0.870 175.800 174.900 0.050 0.000 1.053 298 G CA 0.226 45.353 45.100 0.045 0.000 0.764 298 G HN 0.948 nan 8.290 nan 0.000 0.495 299 G N -1.018 107.816 108.800 0.057 0.000 2.477 299 G HA2 0.006 5.351 3.960 2.309 0.000 0.857 299 G HA3 0.006 5.351 3.960 2.309 0.000 0.857 299 G C 1.293 176.234 174.900 0.069 0.000 1.399 299 G CA 2.486 47.618 45.100 0.054 0.000 0.897 299 G HN 1.982 nan 8.290 nan 0.000 0.509 300 V N -3.058 116.883 119.914 0.045 0.000 3.166 300 V HA 0.380 5.885 4.120 2.309 0.000 0.332 300 V C -0.119 176.005 176.094 0.050 0.000 1.434 300 V CA 0.324 62.660 62.300 0.060 0.000 1.121 300 V CB 0.404 32.257 31.823 0.051 0.000 1.062 300 V HN 0.469 nan 8.190 nan 0.000 0.489 301 D N 0.970 121.393 120.400 0.037 0.000 2.294 301 D HA 0.572 6.597 4.640 2.309 0.000 0.250 301 D C -0.593 175.724 176.300 0.030 0.000 1.058 301 D CA -0.207 53.812 54.000 0.031 0.000 0.950 301 D CB 2.910 43.722 40.800 0.020 0.000 1.158 301 D HN 0.119 nan 8.370 nan 0.000 0.453 302 L N 0.000 121.238 121.223 0.026 0.000 2.949 302 L HA 0.000 5.725 4.340 2.309 0.000 0.249 302 L CA 0.000 54.855 54.840 0.025 0.000 0.813 302 L CB 0.000 42.075 42.059 0.027 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502