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 1lbf_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYLKGWLKD VVQLSLRRPS FRASRQRPII SLNERILEFN KRNITAIIAE DATA SEQUENCE YKRKSPSGLD VERDPIEYSK FMERYAVGLS ILTEEKYFNG SYETLRKIAS DATA SEQUENCE SVSIPILMKD FIVKESQIDD AYNLGADTVL LIVKILTERE LESLLEYARS DATA SEQUENCE YGMEPLIEIN DENDLDIALR IGARFIGINS RDLETLEINK ENQRKLISMI DATA SEQUENCE PSNVVKVAES GISERNEIEE LRKLGVNAFL IGSSLMRNPE KIKEFIL 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 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 3 R N -0.740 119.760 120.500 -0.001 0.000 2.652 3 R HA 0.350 4.692 4.340 0.004 0.000 0.271 3 R C -0.343 175.974 176.300 0.030 0.000 1.129 3 R CA -0.490 55.625 56.100 0.025 0.000 1.200 3 R CB 0.118 30.429 30.300 0.018 0.000 1.146 3 R HN 0.550 nan 8.270 nan 0.000 0.581 4 Y N 1.405 121.688 120.300 -0.028 0.000 2.465 4 Y HA 0.204 4.756 4.550 0.004 0.000 0.331 4 Y C -0.830 175.045 175.900 -0.043 0.000 1.102 4 Y CA 0.205 58.286 58.100 -0.030 0.000 1.358 4 Y CB 0.264 38.710 38.460 -0.023 0.000 1.213 4 Y HN 0.254 nan 8.280 nan 0.000 0.525 5 L N 6.723 127.508 121.223 -0.730 0.000 2.371 5 L HA 0.578 4.920 4.340 0.004 0.000 0.262 5 L C -0.946 175.524 176.870 -0.667 0.000 1.006 5 L CA -1.130 53.371 54.840 -0.566 0.000 0.818 5 L CB 2.562 44.415 42.059 -0.343 0.000 1.354 5 L HN 0.571 nan 8.230 nan 0.000 0.415 6 K N 0.218 120.362 120.400 -0.427 0.000 2.352 6 K HA 0.832 5.154 4.320 0.004 0.000 0.240 6 K C 0.092 176.581 176.600 -0.186 0.000 1.017 6 K CA -0.401 55.725 56.287 -0.269 0.000 0.851 6 K CB 1.923 34.342 32.500 -0.134 0.000 1.261 6 K HN 0.746 nan 8.250 nan 0.000 0.451 7 G N 1.491 110.233 108.800 -0.097 0.000 2.575 7 G HA2 -0.291 3.671 3.960 0.004 0.000 0.267 7 G HA3 -0.291 3.671 3.960 0.004 0.000 0.267 7 G C 0.617 175.489 174.900 -0.046 0.000 1.264 7 G CA 0.432 45.516 45.100 -0.027 0.000 0.935 7 G HN 0.991 nan 8.290 nan 0.000 0.568 8 W N 0.102 121.317 121.300 -0.142 0.000 2.350 8 W HA 0.023 4.685 4.660 0.003 0.000 0.289 8 W C 2.044 178.362 176.519 -0.335 0.000 1.215 8 W CA 1.551 58.754 57.345 -0.236 0.000 1.236 8 W CB -1.034 28.226 29.460 -0.333 0.000 1.130 8 W HN 0.438 nan 8.180 nan 0.000 0.541 9 L N 1.366 121.896 121.223 -1.155 0.000 2.046 9 L HA -0.219 4.123 4.340 0.004 0.000 0.208 9 L C 3.057 179.560 176.870 -0.612 0.000 1.077 9 L CA 1.838 55.990 54.840 -1.146 0.000 0.747 9 L CB -0.841 40.716 42.059 -0.836 0.000 0.896 9 L HN -0.084 nan 8.230 nan 0.000 0.432 10 K N 0.350 120.505 120.400 -0.408 0.000 2.057 10 K HA -0.265 4.057 4.320 0.004 0.000 0.207 10 K C 1.657 178.135 176.600 -0.203 0.000 1.049 10 K CA 2.226 58.348 56.287 -0.274 0.000 0.931 10 K CB -0.137 32.225 32.500 -0.230 0.000 0.714 10 K HN 0.257 nan 8.250 nan 0.000 0.440 11 D N 0.050 120.352 120.400 -0.163 0.000 2.097 11 D HA -0.142 4.501 4.640 0.004 0.000 0.197 11 D C 1.875 178.147 176.300 -0.047 0.000 0.984 11 D CA 1.053 55.026 54.000 -0.045 0.000 0.826 11 D CB -0.012 40.843 40.800 0.093 0.000 0.973 11 D HN 0.016 nan 8.370 nan 0.000 0.460 12 V N -0.418 119.386 119.914 -0.184 0.000 2.490 12 V HA -0.155 3.967 4.120 0.004 0.000 0.250 12 V C 2.286 178.267 176.094 -0.188 0.000 1.061 12 V CA 1.333 63.512 62.300 -0.202 0.000 1.064 12 V CB -0.132 31.305 31.823 -0.643 0.000 0.670 12 V HN 0.180 nan 8.190 nan 0.000 0.461 13 V N -0.157 119.619 119.914 -0.230 0.000 2.427 13 V HA -0.203 3.919 4.120 0.004 0.000 0.248 13 V C 2.598 178.660 176.094 -0.054 0.000 1.051 13 V CA 1.894 64.124 62.300 -0.117 0.000 1.048 13 V CB -0.568 31.175 31.823 -0.135 0.000 0.666 13 V HN 0.539 nan 8.190 nan 0.000 0.456 14 Q N -0.444 119.322 119.800 -0.058 0.000 2.119 14 Q HA -0.070 4.272 4.340 0.004 0.000 0.201 14 Q C 2.268 178.270 176.000 0.003 0.000 0.972 14 Q CA 1.405 57.194 55.803 -0.023 0.000 0.847 14 Q CB -0.343 28.381 28.738 -0.023 0.000 0.903 14 Q HN 0.540 nan 8.270 nan 0.000 0.433 15 L N 0.128 121.359 121.223 0.014 0.000 2.046 15 L HA -0.171 4.172 4.340 0.004 0.000 0.208 15 L C 2.388 179.284 176.870 0.043 0.000 1.077 15 L CA 1.102 55.963 54.840 0.036 0.000 0.747 15 L CB -0.456 41.642 42.059 0.064 0.000 0.896 15 L HN 0.116 nan 8.230 nan 0.000 0.432 16 S N 0.112 115.842 115.700 0.051 0.000 2.368 16 S HA -0.133 4.339 4.470 0.004 0.000 0.225 16 S C 1.983 176.621 174.600 0.062 0.000 1.030 16 S CA 1.089 59.336 58.200 0.077 0.000 0.999 16 S CB -0.299 62.967 63.200 0.109 0.000 0.844 16 S HN 0.282 nan 8.310 nan 0.000 0.459 17 L N 1.285 122.531 121.223 0.039 0.000 2.127 17 L HA -0.131 4.211 4.340 0.004 0.000 0.211 17 L C 2.217 179.109 176.870 0.036 0.000 1.089 17 L CA 1.291 56.150 54.840 0.031 0.000 0.757 17 L CB -0.311 41.757 42.059 0.014 0.000 0.899 17 L HN 0.394 nan 8.230 nan 0.000 0.434 18 R N -0.533 119.988 120.500 0.035 0.000 2.507 18 R HA 0.154 4.496 4.340 0.004 0.000 0.298 18 R C 0.589 176.916 176.300 0.046 0.000 0.999 18 R CA -0.536 55.585 56.100 0.036 0.000 1.082 18 R CB -0.056 30.259 30.300 0.025 0.000 1.246 18 R HN -0.068 nan 8.270 nan 0.000 0.553 19 R N 2.793 123.329 120.500 0.059 0.000 2.421 19 R HA 0.172 4.514 4.340 0.004 0.000 0.305 19 R C -2.258 174.106 176.300 0.107 0.000 1.039 19 R CA -1.634 54.508 56.100 0.069 0.000 1.003 19 R CB 0.294 30.644 30.300 0.083 0.000 0.959 19 R HN 0.087 nan 8.270 nan 0.000 0.427 20 P HA 0.061 nan 4.420 nan 0.000 0.271 20 P C -0.854 176.576 177.300 0.216 0.000 1.216 20 P CA -0.146 63.029 63.100 0.125 0.000 0.776 20 P CB 1.010 32.768 31.700 0.097 0.000 0.881 21 S N 2.247 118.057 115.700 0.183 0.000 2.593 21 S HA 0.380 4.853 4.470 0.004 0.000 0.269 21 S C -0.510 174.242 174.600 0.253 0.000 1.334 21 S CA -0.485 57.851 58.200 0.227 0.000 1.015 21 S CB 0.157 63.448 63.200 0.153 0.000 0.912 21 S HN 0.356 nan 8.310 nan 0.000 0.541 22 F N 1.698 121.710 119.950 0.103 0.000 2.427 22 F HA 0.460 4.989 4.527 0.004 0.000 0.348 22 F C 0.329 176.139 175.800 0.017 0.000 1.125 22 F CA -0.953 57.085 58.000 0.062 0.000 0.989 22 F CB 1.188 40.181 39.000 -0.011 0.000 1.165 22 F HN 0.699 nan 8.300 nan 0.000 0.442 23 R N 5.458 125.906 120.500 -0.087 0.000 2.265 23 R HA 0.831 5.173 4.340 0.004 0.000 0.319 23 R C -1.654 174.672 176.300 0.043 0.000 1.006 23 R CA -0.185 55.923 56.100 0.013 0.000 0.880 23 R CB 0.992 31.266 30.300 -0.042 0.000 1.077 23 R HN 0.805 nan 8.270 nan 0.000 0.454 24 A N 2.753 125.670 122.820 0.162 0.000 2.601 24 A HA 0.448 4.770 4.320 0.004 0.000 0.291 24 A C -1.285 176.356 177.584 0.095 0.000 1.075 24 A CA -0.719 51.418 52.037 0.167 0.000 0.671 24 A CB 1.891 21.095 19.000 0.339 0.000 1.277 24 A HN 0.632 nan 8.150 nan 0.000 0.417 25 S N 0.192 115.928 115.700 0.060 0.000 2.554 25 S HA 0.516 4.988 4.470 0.004 0.000 0.278 25 S C 0.123 174.710 174.600 -0.021 0.000 1.242 25 S CA -0.460 57.760 58.200 0.032 0.000 1.051 25 S CB 0.823 64.040 63.200 0.027 0.000 0.986 25 S HN 0.578 nan 8.310 nan 0.000 0.502 26 R N 1.783 122.248 120.500 -0.057 0.000 2.265 26 R HA 0.208 4.550 4.340 0.004 0.000 0.319 26 R C 0.272 176.510 176.300 -0.105 0.000 1.006 26 R CA -0.509 55.487 56.100 -0.172 0.000 0.880 26 R CB 0.572 30.605 30.300 -0.444 0.000 1.077 26 R HN 0.655 nan 8.270 nan 0.000 0.454 27 Q N 3.193 122.930 119.800 -0.105 0.000 1.775 27 Q HA 0.014 4.356 4.340 0.004 0.000 0.303 27 Q C -0.175 175.786 176.000 -0.066 0.000 0.954 27 Q CA 0.817 56.580 55.803 -0.066 0.000 0.883 27 Q CB -0.589 28.114 28.738 -0.058 0.000 0.916 27 Q HN 0.498 nan 8.270 nan 0.000 0.427 28 R N 1.589 122.043 120.500 -0.076 0.000 2.590 28 R HA 0.365 4.707 4.340 0.004 0.000 0.274 28 R C -2.401 173.859 176.300 -0.067 0.000 1.061 28 R CA -1.326 54.737 56.100 -0.061 0.000 1.081 28 R CB -1.432 28.833 30.300 -0.059 0.000 0.984 28 R HN 0.127 nan 8.270 nan 0.000 0.448 29 P HA 0.127 nan 4.420 nan 0.000 0.274 29 P C -0.140 177.155 177.300 -0.008 0.000 1.256 29 P CA -0.500 62.600 63.100 -0.001 0.000 0.795 29 P CB 0.490 32.199 31.700 0.015 0.000 1.038 30 I N 0.906 121.493 120.570 0.029 0.000 2.648 30 I HA 0.055 4.227 4.170 0.004 0.000 0.284 30 I C 0.374 176.492 176.117 0.002 0.000 1.153 30 I CA 0.441 61.755 61.300 0.022 0.000 1.426 30 I CB -0.039 38.004 38.000 0.072 0.000 1.381 30 I HN 0.090 nan 8.210 nan 0.000 0.571 31 I N 5.518 126.079 120.570 -0.014 0.000 2.382 31 I HA 0.103 4.275 4.170 0.004 0.000 0.285 31 I C 0.369 176.466 176.117 -0.034 0.000 1.007 31 I CA -0.297 60.987 61.300 -0.025 0.000 1.142 31 I CB 1.591 39.572 38.000 -0.032 0.000 1.289 31 I HN 0.502 nan 8.210 nan 0.000 0.453 32 S N 5.353 121.026 115.700 -0.044 0.000 2.509 32 S HA 0.043 4.515 4.470 0.004 0.000 0.287 32 S C 0.915 175.449 174.600 -0.110 0.000 1.248 32 S CA -0.442 57.714 58.200 -0.073 0.000 1.089 32 S CB 0.420 63.566 63.200 -0.089 0.000 0.900 32 S HN 0.559 nan 8.310 nan 0.000 0.496 33 L N 6.516 127.677 121.223 -0.105 0.000 2.044 33 L HA -0.013 4.329 4.340 0.004 0.000 0.205 33 L C 1.948 178.650 176.870 -0.281 0.000 1.075 33 L CA 2.482 57.252 54.840 -0.116 0.000 0.747 33 L CB -1.207 40.876 42.059 0.040 0.000 0.903 33 L HN 0.961 nan 8.230 nan 0.000 0.435 34 N N -1.412 116.946 118.700 -0.570 0.000 2.223 34 N HA -0.233 4.509 4.740 0.004 0.000 0.185 34 N C 1.648 176.902 175.510 -0.426 0.000 1.016 34 N CA 1.452 53.974 53.050 -0.879 0.000 0.863 34 N CB -0.450 37.189 38.487 -1.414 0.000 0.983 34 N HN 0.498 nan 8.380 nan 0.000 0.429 35 E N 0.235 120.266 120.200 -0.282 0.000 2.107 35 E HA -0.069 4.283 4.350 0.004 0.000 0.191 35 E C 2.073 178.600 176.600 -0.121 0.000 0.982 35 E CA 0.380 56.680 56.400 -0.165 0.000 0.809 35 E CB -0.002 29.629 29.700 -0.115 0.000 0.756 35 E HN 0.342 nan 8.360 nan 0.000 0.459 36 R N 0.634 121.048 120.500 -0.143 0.000 2.120 36 R HA -0.106 4.236 4.340 0.004 0.000 0.234 36 R C 2.160 178.358 176.300 -0.170 0.000 1.123 36 R CA 0.911 56.931 56.100 -0.132 0.000 0.975 36 R CB -0.099 30.084 30.300 -0.194 0.000 0.866 36 R HN 0.160 nan 8.270 nan 0.000 0.446 37 I N 0.444 120.891 120.570 -0.204 0.000 2.179 37 I HA -0.301 3.871 4.170 0.004 0.000 0.242 37 I C 1.836 177.938 176.117 -0.024 0.000 1.088 37 I CA 0.775 61.986 61.300 -0.147 0.000 1.357 37 I CB -0.200 37.720 38.000 -0.133 0.000 1.051 37 I HN 0.190 nan 8.210 nan 0.000 0.409 38 L N 0.926 122.118 121.223 -0.052 0.000 2.042 38 L HA -0.227 4.115 4.340 0.004 0.000 0.210 38 L C 2.596 179.495 176.870 0.049 0.000 1.076 38 L CA 2.048 56.881 54.840 -0.012 0.000 0.749 38 L CB -1.190 40.840 42.059 -0.048 0.000 0.893 38 L HN 0.457 nan 8.230 nan 0.000 0.432 39 E N -2.123 118.123 120.200 0.076 0.000 2.152 39 E HA -0.225 4.127 4.350 0.004 0.000 0.192 39 E C 2.172 178.906 176.600 0.223 0.000 0.983 39 E CA 0.917 57.392 56.400 0.125 0.000 0.818 39 E CB -0.547 29.224 29.700 0.117 0.000 0.758 39 E HN 0.258 nan 8.360 nan 0.000 0.467 40 F N 2.207 122.153 119.950 -0.006 0.000 2.186 40 F HA -0.080 4.449 4.527 0.003 0.000 0.299 40 F C 2.019 177.830 175.800 0.018 0.000 1.090 40 F CA 0.978 58.985 58.000 0.011 0.000 1.307 40 F CB -0.543 38.471 39.000 0.024 0.000 1.019 40 F HN 0.036 nan 8.300 nan 0.000 0.489 41 N N 0.376 119.197 118.700 0.201 0.000 2.069 41 N HA -0.206 4.536 4.740 0.004 0.000 0.191 41 N C 1.958 177.510 175.510 0.070 0.000 1.031 41 N CA 1.244 54.362 53.050 0.114 0.000 0.852 41 N CB -0.566 37.965 38.487 0.074 0.000 1.018 41 N HN 0.279 nan 8.380 nan 0.000 0.423 42 K N 1.178 121.614 120.400 0.059 0.000 2.063 42 K HA -0.030 4.293 4.320 0.004 0.000 0.208 42 K C 1.359 177.968 176.600 0.015 0.000 1.048 42 K CA 1.093 57.399 56.287 0.032 0.000 0.928 42 K CB 0.088 32.605 32.500 0.028 0.000 0.713 42 K HN 0.116 nan 8.250 nan 0.000 0.442 43 R N 0.461 120.963 120.500 0.003 0.000 2.319 43 R HA 0.054 4.396 4.340 0.004 0.000 0.204 43 R C 0.221 176.494 176.300 -0.045 0.000 0.954 43 R CA 0.195 56.271 56.100 -0.041 0.000 1.066 43 R CB -0.386 29.855 30.300 -0.098 0.000 0.991 43 R HN 0.393 nan 8.270 nan 0.000 0.486 44 N N 0.936 119.633 118.700 -0.004 0.000 2.725 44 N HA -0.189 4.553 4.740 0.004 0.000 0.249 44 N C -0.902 174.609 175.510 0.001 0.000 1.103 44 N CA 0.441 53.498 53.050 0.011 0.000 0.707 44 N CB -0.607 37.883 38.487 0.004 0.000 1.043 44 N HN 0.243 nan 8.380 nan 0.000 0.553 45 I N 1.262 121.819 120.570 -0.023 0.000 2.359 45 I HA 0.126 4.298 4.170 0.004 0.000 0.294 45 I C 0.784 176.988 176.117 0.145 0.000 0.987 45 I CA -0.480 60.795 61.300 -0.043 0.000 1.225 45 I CB 1.607 39.387 38.000 -0.367 0.000 1.366 45 I HN -0.097 nan 8.210 nan 0.000 0.466 46 T N 5.550 120.206 114.554 0.170 0.000 2.867 46 T HA 0.198 4.550 4.350 0.004 0.000 0.297 46 T C 0.310 175.239 174.700 0.382 0.000 0.989 46 T CA -0.320 61.936 62.100 0.259 0.000 1.159 46 T CB 0.415 69.388 68.868 0.174 0.000 0.928 46 T HN 0.673 nan 8.240 nan 0.000 0.538 47 A N 5.532 128.594 122.820 0.404 0.000 2.294 47 A HA 0.561 4.883 4.320 0.004 0.000 0.316 47 A C -0.012 177.731 177.584 0.266 0.000 1.359 47 A CA -0.688 51.534 52.037 0.308 0.000 0.956 47 A CB -0.048 19.032 19.000 0.133 0.000 1.155 47 A HN 0.715 nan 8.150 nan 0.000 0.544 48 I N 3.659 124.365 120.570 0.227 0.000 2.378 48 I HA 0.322 4.495 4.170 0.004 0.000 0.291 48 I C -0.216 175.969 176.117 0.113 0.000 0.992 48 I CA -0.460 60.964 61.300 0.206 0.000 1.154 48 I CB 1.462 39.590 38.000 0.213 0.000 1.315 48 I HN 0.495 nan 8.210 nan 0.000 0.448 49 I N 5.372 125.998 120.570 0.094 0.000 2.291 49 I HA 0.329 4.501 4.170 0.004 0.000 0.290 49 I C 0.652 176.827 176.117 0.098 0.000 1.050 49 I CA -0.429 60.908 61.300 0.061 0.000 1.245 49 I CB 1.338 39.359 38.000 0.036 0.000 1.405 49 I HN 0.625 nan 8.210 nan 0.000 0.478 50 A N 6.253 129.138 122.820 0.108 0.000 2.362 50 A HA 0.331 4.654 4.320 0.004 0.000 0.276 50 A C -0.045 177.669 177.584 0.218 0.000 1.153 50 A CA -0.257 51.878 52.037 0.163 0.000 0.813 50 A CB 0.408 19.467 19.000 0.098 0.000 1.081 50 A HN 0.770 nan 8.150 nan 0.000 0.507 51 E N 1.664 122.020 120.200 0.260 0.000 2.191 51 E HA 0.451 4.803 4.350 0.004 0.000 0.274 51 E C -1.728 175.069 176.600 0.328 0.000 0.948 51 E CA -0.556 55.989 56.400 0.242 0.000 0.802 51 E CB 1.024 30.799 29.700 0.124 0.000 1.137 51 E HN 0.635 nan 8.360 nan 0.000 0.397 52 Y N 4.684 125.093 120.300 0.182 0.000 2.342 52 Y HA 0.324 4.877 4.550 0.004 0.000 0.338 52 Y C -1.148 174.759 175.900 0.012 0.000 0.965 52 Y CA -0.484 57.642 58.100 0.043 0.000 1.159 52 Y CB 0.572 39.094 38.460 0.103 0.000 1.157 52 Y HN 0.415 nan 8.280 nan 0.000 0.486 53 K N 5.037 125.068 120.400 -0.616 0.000 2.565 53 K HA 0.451 4.773 4.320 0.004 0.000 0.251 53 K C -0.754 175.574 176.600 -0.453 0.000 0.956 53 K CA -0.924 55.158 56.287 -0.341 0.000 0.809 53 K CB 1.867 34.366 32.500 -0.002 0.000 1.267 53 K HN 0.656 nan 8.250 nan 0.000 0.438 54 R N 1.025 121.322 120.500 -0.338 0.000 2.119 54 R HA 0.092 4.434 4.340 0.004 0.000 0.222 54 R C 0.234 176.465 176.300 -0.114 0.000 1.088 54 R CA 0.931 56.892 56.100 -0.231 0.000 0.984 54 R CB 0.249 30.494 30.300 -0.093 0.000 0.884 54 R HN 0.515 nan 8.270 nan 0.000 0.447 55 K N -0.025 120.346 120.400 -0.049 0.000 2.509 55 K HA 0.306 4.628 4.320 0.004 0.000 0.266 55 K C -1.513 175.044 176.600 -0.072 0.000 0.987 55 K CA -0.589 55.658 56.287 -0.067 0.000 0.868 55 K CB 2.231 34.681 32.500 -0.082 0.000 1.421 55 K HN 0.020 nan 8.250 nan 0.000 0.444 56 S N 0.470 116.057 115.700 -0.189 0.000 2.550 56 S HA 0.406 4.878 4.470 0.004 0.000 0.270 56 S C -2.571 171.786 174.600 -0.406 0.000 1.145 56 S CA -1.133 56.849 58.200 -0.363 0.000 0.852 56 S CB 1.707 64.875 63.200 -0.054 0.000 1.119 56 S HN 0.380 nan 8.310 nan 0.000 0.465 57 P HA -0.056 nan 4.420 nan 0.000 0.221 57 P C 1.319 178.426 177.300 -0.321 0.000 1.145 57 P CA 1.453 64.252 63.100 -0.502 0.000 0.795 57 P CB -0.150 31.036 31.700 -0.858 0.000 0.775 58 S N -2.113 113.450 115.700 -0.229 0.000 2.603 58 S HA 0.296 4.768 4.470 0.004 0.000 0.220 58 S C 1.531 176.068 174.600 -0.105 0.000 0.967 58 S CA 0.555 58.673 58.200 -0.136 0.000 0.920 58 S CB -0.955 62.203 63.200 -0.071 0.000 0.773 58 S HN 0.290 nan 8.310 nan 0.000 0.529 59 G N 0.111 108.837 108.800 -0.124 0.000 2.192 59 G HA2 -0.176 3.787 3.960 0.004 0.000 0.193 59 G HA3 -0.176 3.787 3.960 0.004 0.000 0.193 59 G C -0.187 174.667 174.900 -0.076 0.000 0.999 59 G CA -0.170 44.874 45.100 -0.093 0.000 0.659 59 G HN 0.579 nan 8.290 nan 0.000 0.503 60 L N 1.743 122.923 121.223 -0.072 0.000 2.456 60 L HA 0.649 4.991 4.340 0.004 0.000 0.272 60 L C -0.434 176.393 176.870 -0.071 0.000 1.189 60 L CA 0.408 55.214 54.840 -0.057 0.000 0.846 60 L CB 1.058 43.093 42.059 -0.040 0.000 1.111 60 L HN 0.149 nan 8.230 nan 0.000 0.475 61 D N 3.925 124.287 120.400 -0.063 0.000 2.318 61 D HA 0.340 4.982 4.640 0.004 0.000 0.233 61 D C -1.777 174.488 176.300 -0.058 0.000 1.348 61 D CA -0.089 53.872 54.000 -0.064 0.000 0.983 61 D CB 1.066 41.832 40.800 -0.057 0.000 1.416 61 D HN 0.263 nan 8.370 nan 0.000 0.558 62 V N 2.895 122.764 119.914 -0.074 0.000 2.709 62 V HA 0.438 4.560 4.120 0.004 0.000 0.308 62 V C -0.139 175.916 176.094 -0.065 0.000 1.062 62 V CA -0.771 61.486 62.300 -0.071 0.000 0.901 62 V CB 2.303 34.067 31.823 -0.098 0.000 1.003 62 V HN 0.337 nan 8.190 nan 0.000 0.425 63 E N 3.593 123.775 120.200 -0.031 0.000 2.113 63 E HA 0.665 5.018 4.350 0.004 0.000 0.273 63 E C -0.637 175.974 176.600 0.018 0.000 0.924 63 E CA -0.547 55.853 56.400 -0.001 0.000 0.764 63 E CB 1.764 31.468 29.700 0.007 0.000 1.104 63 E HN 0.501 nan 8.360 nan 0.000 0.406 64 R N 2.883 123.418 120.500 0.058 0.000 2.561 64 R HA 0.107 4.449 4.340 0.004 0.000 0.266 64 R C -1.616 174.791 176.300 0.180 0.000 1.091 64 R CA -0.758 55.400 56.100 0.097 0.000 0.927 64 R CB 1.349 31.684 30.300 0.059 0.000 1.240 64 R HN 0.486 nan 8.270 nan 0.000 0.449 65 D N 5.175 125.655 120.400 0.134 0.000 2.434 65 D HA 0.047 4.689 4.640 0.004 0.000 0.252 65 D C -1.226 175.114 176.300 0.067 0.000 1.185 65 D CA -1.358 52.699 54.000 0.096 0.000 0.886 65 D CB 1.333 42.173 40.800 0.067 0.000 1.148 65 D HN 0.225 nan 8.370 nan 0.000 0.483 66 P HA -0.185 nan 4.420 nan 0.000 0.216 66 P C 1.471 178.662 177.300 -0.182 0.000 1.153 66 P CA 0.851 63.619 63.100 -0.554 0.000 0.848 66 P CB 0.204 31.450 31.700 -0.757 0.000 0.787 67 I N 0.422 120.945 120.570 -0.078 0.000 2.202 67 I HA -0.152 4.020 4.170 0.004 0.000 0.242 67 I C 2.415 178.562 176.117 0.051 0.000 1.091 67 I CA 1.505 62.796 61.300 -0.015 0.000 1.368 67 I CB -1.664 36.330 38.000 -0.010 0.000 1.058 67 I HN 0.008 nan 8.210 nan 0.000 0.410 68 E N 0.225 120.473 120.200 0.080 0.000 2.077 68 E HA -0.245 4.107 4.350 0.004 0.000 0.193 68 E C 2.153 178.869 176.600 0.193 0.000 0.989 68 E CA 1.174 57.640 56.400 0.111 0.000 0.800 68 E CB -0.706 29.047 29.700 0.088 0.000 0.746 68 E HN 0.578 nan 8.360 nan 0.000 0.452 69 Y N 1.963 122.327 120.300 0.106 0.000 2.128 69 Y HA -0.259 4.293 4.550 0.004 0.000 0.284 69 Y C 2.522 178.546 175.900 0.206 0.000 1.154 69 Y CA 2.115 60.334 58.100 0.199 0.000 1.149 69 Y CB -0.145 38.459 38.460 0.239 0.000 0.976 69 Y HN -0.071 nan 8.280 nan 0.000 0.505 70 S N 0.255 116.045 115.700 0.149 0.000 2.368 70 S HA -0.187 4.285 4.470 0.004 0.000 0.225 70 S C 1.816 176.421 174.600 0.008 0.000 1.030 70 S CA 1.612 59.831 58.200 0.033 0.000 0.999 70 S CB -0.270 62.957 63.200 0.044 0.000 0.844 70 S HN 0.425 nan 8.310 nan 0.000 0.459 71 K N 0.164 120.595 120.400 0.052 0.000 2.097 71 K HA -0.065 4.257 4.320 0.004 0.000 0.206 71 K C 1.855 178.508 176.600 0.087 0.000 1.049 71 K CA 1.241 57.559 56.287 0.051 0.000 0.933 71 K CB -0.262 32.275 32.500 0.062 0.000 0.717 71 K HN 0.317 nan 8.250 nan 0.000 0.442 72 F N 1.551 121.484 119.950 -0.029 0.000 2.113 72 F HA -0.154 4.376 4.527 0.004 0.000 0.297 72 F C 2.001 177.812 175.800 0.018 0.000 1.103 72 F CA 1.318 59.319 58.000 0.002 0.000 1.248 72 F CB -0.102 38.908 39.000 0.018 0.000 0.999 72 F HN -0.088 nan 8.300 nan 0.000 0.475 73 M N 0.298 119.797 119.600 -0.168 0.000 2.213 73 M HA -0.192 4.291 4.480 0.004 0.000 0.263 73 M C 2.161 178.375 176.300 -0.142 0.000 1.062 73 M CA 1.400 56.557 55.300 -0.238 0.000 1.105 73 M CB -1.484 30.944 32.600 -0.287 0.000 1.385 73 M HN 0.359 nan 8.290 nan 0.000 0.417 74 E N 0.563 120.692 120.200 -0.118 0.000 2.209 74 E HA -0.211 4.141 4.350 0.004 0.000 0.196 74 E C 1.913 178.416 176.600 -0.161 0.000 0.993 74 E CA 1.074 57.416 56.400 -0.096 0.000 0.819 74 E CB 0.124 29.785 29.700 -0.065 0.000 0.745 74 E HN 0.489 nan 8.360 nan 0.000 0.477 75 R N -1.190 119.114 120.500 -0.327 0.000 2.148 75 R HA -0.116 4.226 4.340 0.004 0.000 0.227 75 R C 1.192 177.082 176.300 -0.683 0.000 1.103 75 R CA 1.445 57.188 56.100 -0.596 0.000 0.983 75 R CB 0.018 29.690 30.300 -1.046 0.000 0.874 75 R HN 0.369 nan 8.270 nan 0.000 0.451 76 Y N -0.917 119.306 120.300 -0.128 0.000 2.585 76 Y HA 0.392 4.944 4.550 0.004 0.000 0.272 76 Y C 0.895 176.835 175.900 0.066 0.000 1.119 76 Y CA -0.457 57.613 58.100 -0.050 0.000 1.255 76 Y CB 0.175 38.558 38.460 -0.129 0.000 1.284 76 Y HN -0.090 nan 8.280 nan 0.000 0.499 77 A N 0.759 123.675 122.820 0.159 0.000 2.407 77 A HA 0.303 4.625 4.320 0.004 0.000 0.248 77 A C 1.330 178.939 177.584 0.042 0.000 1.082 77 A CA 0.009 52.115 52.037 0.116 0.000 0.785 77 A CB 0.664 19.692 19.000 0.047 0.000 1.020 77 A HN 0.228 nan 8.150 nan 0.000 0.489 78 V N 1.890 121.737 119.914 -0.111 0.000 2.719 78 V HA 0.347 4.469 4.120 0.004 0.000 0.252 78 V C 1.064 176.991 176.094 -0.277 0.000 1.065 78 V CA 2.215 64.194 62.300 -0.535 0.000 1.086 78 V CB -0.372 31.003 31.823 -0.747 0.000 0.700 78 V HN 1.378 nan 8.190 nan 0.000 0.467 79 G N -1.406 107.323 108.800 -0.119 0.000 2.559 79 G HA2 0.530 4.493 3.960 0.004 0.000 0.291 79 G HA3 0.530 4.493 3.960 0.004 0.000 0.291 79 G C -1.945 172.952 174.900 -0.005 0.000 1.424 79 G CA -0.765 44.299 45.100 -0.060 0.000 0.786 79 G HN 0.144 nan 8.290 nan 0.000 0.485 80 L N 0.331 121.563 121.223 0.014 0.000 2.354 80 L HA 0.764 5.107 4.340 0.004 0.000 0.269 80 L C 0.038 176.943 176.870 0.058 0.000 1.005 80 L CA -1.014 53.859 54.840 0.055 0.000 0.819 80 L CB 2.344 44.441 42.059 0.063 0.000 1.311 80 L HN 0.539 nan 8.230 nan 0.000 0.423 81 S N 2.968 118.722 115.700 0.089 0.000 2.498 81 S HA 0.688 5.160 4.470 0.004 0.000 0.317 81 S C -0.827 173.836 174.600 0.105 0.000 1.090 81 S CA -0.607 57.629 58.200 0.060 0.000 1.089 81 S CB 0.612 63.832 63.200 0.032 0.000 0.997 81 S HN 0.354 nan 8.310 nan 0.000 0.470 82 I N 5.257 125.875 120.570 0.080 0.000 2.389 82 I HA 0.371 4.543 4.170 0.004 0.000 0.288 82 I C -0.411 175.751 176.117 0.076 0.000 0.999 82 I CA -0.967 60.409 61.300 0.126 0.000 1.129 82 I CB 1.423 39.484 38.000 0.103 0.000 1.288 82 I HN 0.520 nan 8.210 nan 0.000 0.444 83 L N 6.478 127.751 121.223 0.083 0.000 2.360 83 L HA 0.197 4.540 4.340 0.004 0.000 0.276 83 L C 1.332 178.262 176.870 0.101 0.000 1.121 83 L CA 0.573 55.421 54.840 0.013 0.000 0.845 83 L CB 0.996 43.042 42.059 -0.022 0.000 1.143 83 L HN 0.786 nan 8.230 nan 0.000 0.452 84 T N -1.304 113.309 114.554 0.098 0.000 3.044 84 T HA 0.127 4.479 4.350 0.004 0.000 0.260 84 T C 0.566 175.332 174.700 0.109 0.000 1.019 84 T CA -0.416 61.766 62.100 0.136 0.000 0.921 84 T CB 0.395 69.407 68.868 0.240 0.000 1.053 84 T HN 0.399 nan 8.240 nan 0.000 0.533 85 E N 2.081 122.391 120.200 0.184 0.000 2.324 85 E HA 0.093 4.446 4.350 0.004 0.000 0.271 85 E C 0.366 177.126 176.600 0.267 0.000 1.028 85 E CA 0.180 56.755 56.400 0.291 0.000 0.890 85 E CB 0.919 30.950 29.700 0.551 0.000 1.004 85 E HN 0.525 nan 8.360 nan 0.000 0.431 86 E N 3.796 124.093 120.200 0.162 0.000 2.060 86 E HA -0.115 4.238 4.350 0.004 0.000 0.189 86 E C 1.672 178.309 176.600 0.062 0.000 0.974 86 E CA 0.651 57.107 56.400 0.093 0.000 0.808 86 E CB 0.133 29.843 29.700 0.017 0.000 0.768 86 E HN 0.411 nan 8.360 nan 0.000 0.453 87 K N 0.184 120.603 120.400 0.032 0.000 2.062 87 K HA -0.107 4.215 4.320 0.004 0.000 0.205 87 K C 1.484 177.861 176.600 -0.372 0.000 1.051 87 K CA 1.195 57.363 56.287 -0.198 0.000 0.941 87 K CB 0.095 32.396 32.500 -0.331 0.000 0.719 87 K HN 0.112 nan 8.250 nan 0.000 0.440 88 Y N -1.821 118.483 120.300 0.006 0.000 2.509 88 Y HA 0.125 4.677 4.550 0.004 0.000 0.270 88 Y C 1.060 176.694 175.900 -0.443 0.000 1.103 88 Y CA 0.169 58.126 58.100 -0.239 0.000 1.278 88 Y CB 0.499 38.778 38.460 -0.301 0.000 1.087 88 Y HN -0.032 nan 8.280 nan 0.000 0.542 89 F N -1.037 119.014 119.950 0.169 0.000 2.706 89 F HA 0.240 4.769 4.527 0.003 0.000 0.308 89 F C 0.805 176.634 175.800 0.048 0.000 1.095 89 F CA -0.175 57.889 58.000 0.106 0.000 1.244 89 F CB 0.128 39.225 39.000 0.162 0.000 1.063 89 F HN -0.055 nan 8.300 nan 0.000 0.582 90 N N 0.944 119.741 118.700 0.161 0.000 2.725 90 N HA -0.139 4.604 4.740 0.004 0.000 0.249 90 N C 0.421 176.013 175.510 0.136 0.000 1.103 90 N CA 0.450 53.558 53.050 0.096 0.000 0.707 90 N CB -0.791 37.723 38.487 0.044 0.000 1.043 90 N HN 0.469 nan 8.380 nan 0.000 0.553 91 G N -0.576 108.333 108.800 0.180 0.000 2.535 91 G HA2 0.704 4.667 3.960 0.004 0.000 0.303 91 G HA3 0.704 4.667 3.960 0.004 0.000 0.303 91 G C -0.289 174.677 174.900 0.111 0.000 1.237 91 G CA 0.487 45.689 45.100 0.170 0.000 0.986 91 G HN 0.521 nan 8.290 nan 0.000 0.494 92 S N -2.384 113.378 115.700 0.104 0.000 2.567 92 S HA 0.285 4.757 4.470 0.004 0.000 0.270 92 S C 0.192 174.869 174.600 0.127 0.000 1.152 92 S CA -0.809 57.425 58.200 0.057 0.000 0.835 92 S CB 0.515 63.755 63.200 0.066 0.000 1.115 92 S HN 0.578 nan 8.310 nan 0.000 0.459 93 Y N 0.510 120.810 120.300 0.000 0.000 2.224 93 Y HA -0.126 4.426 4.550 0.004 0.000 0.289 93 Y C 2.681 178.470 175.900 -0.185 0.000 1.146 93 Y CA 1.067 59.090 58.100 -0.129 0.000 1.182 93 Y CB -0.012 38.337 38.460 -0.185 0.000 0.983 93 Y HN 0.708 nan 8.280 nan 0.000 0.524 94 E N 0.052 120.312 120.200 0.100 0.000 2.058 94 E HA -0.170 4.182 4.350 0.004 0.000 0.194 94 E C 2.103 178.711 176.600 0.012 0.000 0.997 94 E CA 1.771 58.203 56.400 0.054 0.000 0.801 94 E CB -0.299 29.461 29.700 0.101 0.000 0.746 94 E HN 0.399 nan 8.360 nan 0.000 0.450 95 T N 2.199 116.772 114.554 0.031 0.000 2.746 95 T HA -0.114 4.239 4.350 0.004 0.000 0.267 95 T C 1.959 176.640 174.700 -0.032 0.000 1.039 95 T CA 0.757 62.856 62.100 -0.002 0.000 1.142 95 T CB -0.266 68.620 68.868 0.030 0.000 0.866 95 T HN 0.145 nan 8.240 nan 0.000 0.444 96 L N 0.746 121.962 121.223 -0.012 0.000 2.017 96 L HA -0.125 4.217 4.340 0.004 0.000 0.208 96 L C 2.926 179.739 176.870 -0.096 0.000 1.073 96 L CA 1.559 56.373 54.840 -0.043 0.000 0.745 96 L CB -0.311 41.726 42.059 -0.037 0.000 0.894 96 L HN 0.159 nan 8.230 nan 0.000 0.432 97 R N 0.386 120.804 120.500 -0.137 0.000 2.083 97 R HA -0.217 4.126 4.340 0.004 0.000 0.237 97 R C 2.250 178.499 176.300 -0.085 0.000 1.137 97 R CA 1.843 57.853 56.100 -0.151 0.000 0.951 97 R CB -0.191 29.994 30.300 -0.192 0.000 0.851 97 R HN 0.447 nan 8.270 nan 0.000 0.434 98 K N -0.056 120.309 120.400 -0.059 0.000 2.057 98 K HA -0.103 4.220 4.320 0.004 0.000 0.207 98 K C 2.203 178.773 176.600 -0.050 0.000 1.049 98 K CA 1.399 57.661 56.287 -0.042 0.000 0.931 98 K CB -0.152 32.328 32.500 -0.032 0.000 0.714 98 K HN 0.205 nan 8.250 nan 0.000 0.440 99 I N 0.945 121.478 120.570 -0.062 0.000 2.252 99 I HA -0.242 3.930 4.170 0.004 0.000 0.245 99 I C 2.453 178.541 176.117 -0.050 0.000 1.102 99 I CA 0.954 62.219 61.300 -0.057 0.000 1.385 99 I CB -0.328 37.634 38.000 -0.063 0.000 1.064 99 I HN 0.137 nan 8.210 nan 0.000 0.414 100 A N -0.055 122.727 122.820 -0.063 0.000 2.019 100 A HA -0.163 4.159 4.320 0.004 0.000 0.219 100 A C 2.375 179.922 177.584 -0.062 0.000 1.164 100 A CA 1.978 53.973 52.037 -0.070 0.000 0.644 100 A CB -0.518 18.422 19.000 -0.100 0.000 0.805 100 A HN 0.410 nan 8.150 nan 0.000 0.449 101 S N -0.360 115.308 115.700 -0.055 0.000 2.496 101 S HA 0.019 4.491 4.470 0.004 0.000 0.224 101 S C 1.740 176.321 174.600 -0.032 0.000 0.996 101 S CA 0.956 59.130 58.200 -0.042 0.000 0.927 101 S CB 0.103 63.282 63.200 -0.034 0.000 0.774 101 S HN 0.573 nan 8.310 nan 0.000 0.524 102 S N 0.668 116.350 115.700 -0.030 0.000 2.502 102 S HA 0.245 4.717 4.470 0.004 0.000 0.215 102 S C 0.571 175.160 174.600 -0.020 0.000 1.009 102 S CA -0.146 58.041 58.200 -0.021 0.000 0.908 102 S CB 0.424 63.614 63.200 -0.017 0.000 0.801 102 S HN 0.462 nan 8.310 nan 0.000 0.505 103 V N -0.258 119.640 119.914 -0.025 0.000 3.074 103 V HA 0.803 4.925 4.120 0.004 0.000 0.314 103 V C 0.128 176.205 176.094 -0.029 0.000 1.117 103 V CA -0.588 61.697 62.300 -0.024 0.000 1.014 103 V CB 1.988 33.797 31.823 -0.022 0.000 1.057 103 V HN 0.098 nan 8.190 nan 0.000 0.438 104 S N 1.033 116.717 115.700 -0.027 0.000 2.749 104 S HA 0.426 4.898 4.470 0.004 0.000 0.246 104 S C 0.294 174.878 174.600 -0.027 0.000 1.023 104 S CA -0.019 58.165 58.200 -0.027 0.000 1.012 104 S CB -0.747 62.440 63.200 -0.023 0.000 0.942 104 S HN 1.053 nan 8.310 nan 0.000 0.531 105 I N -1.567 118.986 120.570 -0.029 0.000 2.783 105 I HA 0.669 4.841 4.170 0.004 0.000 0.312 105 I C -3.023 173.070 176.117 -0.040 0.000 0.988 105 I CA -3.077 58.203 61.300 -0.034 0.000 1.182 105 I CB 0.189 38.168 38.000 -0.035 0.000 1.368 105 I HN -0.240 nan 8.210 nan 0.000 0.511 106 P HA 0.272 nan 4.420 nan 0.000 0.268 106 P C -0.921 176.363 177.300 -0.026 0.000 1.205 106 P CA 0.324 63.399 63.100 -0.042 0.000 0.771 106 P CB 0.461 32.128 31.700 -0.054 0.000 0.858 107 I N 2.958 123.516 120.570 -0.021 0.000 2.436 107 I HA 0.291 4.463 4.170 0.004 0.000 0.289 107 I C -0.376 175.738 176.117 -0.003 0.000 1.010 107 I CA -1.067 60.226 61.300 -0.012 0.000 1.098 107 I CB 1.692 39.676 38.000 -0.027 0.000 1.266 107 I HN 0.163 nan 8.210 nan 0.000 0.434 108 L N 7.680 128.908 121.223 0.007 0.000 2.282 108 L HA 0.524 4.866 4.340 0.004 0.000 0.288 108 L C -0.394 176.469 176.870 -0.011 0.000 1.033 108 L CA -0.115 54.726 54.840 0.002 0.000 0.807 108 L CB 1.312 43.369 42.059 -0.003 0.000 1.209 108 L HN 0.666 nan 8.230 nan 0.000 0.423 109 M N 5.066 124.654 119.600 -0.020 0.000 2.108 109 M HA 0.342 4.824 4.480 0.004 0.000 0.354 109 M C -0.817 175.459 176.300 -0.040 0.000 1.229 109 M CA -0.447 54.844 55.300 -0.015 0.000 1.081 109 M CB 0.502 33.094 32.600 -0.014 0.000 1.606 109 M HN 0.697 nan 8.290 nan 0.000 0.467 110 K N 4.477 124.843 120.400 -0.057 0.000 2.339 110 K HA 0.415 4.737 4.320 0.004 0.000 0.264 110 K C -1.537 174.969 176.600 -0.156 0.000 0.986 110 K CA -0.303 55.898 56.287 -0.144 0.000 0.866 110 K CB 0.989 33.385 32.500 -0.173 0.000 1.103 110 K HN 0.763 nan 8.250 nan 0.000 0.441 111 D N 2.595 122.870 120.400 -0.208 0.000 2.946 111 D HA 0.312 4.954 4.640 0.004 0.000 0.337 111 D C -1.334 174.756 176.300 -0.351 0.000 1.332 111 D CA -0.500 53.428 54.000 -0.120 0.000 0.935 111 D CB 0.637 41.488 40.800 0.085 0.000 1.440 111 D HN 0.356 nan 8.370 nan 0.000 0.540 112 F N 1.418 121.377 119.950 0.015 0.000 2.310 112 F HA 0.474 5.003 4.527 0.004 0.000 0.365 112 F C 0.322 176.127 175.800 0.008 0.000 1.080 112 F CA -0.550 57.446 58.000 -0.008 0.000 1.187 112 F CB 0.567 39.553 39.000 -0.024 0.000 1.465 112 F HN 0.056 nan 8.300 nan 0.000 0.496 113 I N 3.748 124.359 120.570 0.068 0.000 2.379 113 I HA 0.114 4.286 4.170 0.004 0.000 0.290 113 I C 0.938 177.093 176.117 0.063 0.000 1.063 113 I CA -0.120 61.224 61.300 0.073 0.000 1.351 113 I CB 0.927 38.956 38.000 0.049 0.000 1.410 113 I HN 0.473 nan 8.210 nan 0.000 0.505 114 V N 2.804 122.758 119.914 0.066 0.000 3.451 114 V HA 0.293 4.415 4.120 0.004 0.000 0.288 114 V C 0.124 176.231 176.094 0.023 0.000 1.502 114 V CA -0.021 62.303 62.300 0.040 0.000 1.026 114 V CB -0.426 31.419 31.823 0.038 0.000 0.840 114 V HN 0.798 nan 8.190 nan 0.000 0.437 115 K N -0.614 119.803 120.400 0.029 0.000 2.532 115 K HA 0.567 4.889 4.320 0.004 0.000 0.265 115 K C -0.099 176.493 176.600 -0.014 0.000 0.948 115 K CA -0.548 55.737 56.287 -0.003 0.000 0.842 115 K CB 2.357 34.863 32.500 0.009 0.000 1.392 115 K HN -0.089 nan 8.250 nan 0.000 0.436 116 E N 0.630 120.759 120.200 -0.117 0.000 2.118 116 E HA -0.229 4.124 4.350 0.004 0.000 0.195 116 E C 1.611 178.209 176.600 -0.004 0.000 0.992 116 E CA 2.189 58.443 56.400 -0.243 0.000 0.804 116 E CB -0.053 29.236 29.700 -0.686 0.000 0.741 116 E HN 0.754 nan 8.360 nan 0.000 0.458 117 S N 0.736 116.454 115.700 0.030 0.000 2.440 117 S HA -0.234 4.238 4.470 0.004 0.000 0.238 117 S C 1.863 176.553 174.600 0.150 0.000 1.010 117 S CA 1.013 59.282 58.200 0.115 0.000 0.972 117 S CB -0.193 63.067 63.200 0.100 0.000 0.774 117 S HN 0.258 nan 8.310 nan 0.000 0.501 118 Q N 0.423 120.308 119.800 0.142 0.000 2.172 118 Q HA 0.152 4.495 4.340 0.004 0.000 0.200 118 Q C 2.093 178.168 176.000 0.126 0.000 0.964 118 Q CA 1.325 57.226 55.803 0.163 0.000 0.855 118 Q CB -0.320 28.517 28.738 0.164 0.000 0.918 118 Q HN 0.635 nan 8.270 nan 0.000 0.444 119 I N 0.763 121.436 120.570 0.171 0.000 2.353 119 I HA -0.220 3.952 4.170 0.004 0.000 0.248 119 I C 1.446 177.629 176.117 0.110 0.000 1.119 119 I CA 0.711 62.121 61.300 0.183 0.000 1.417 119 I CB -0.124 38.092 38.000 0.361 0.000 1.078 119 I HN 0.111 nan 8.210 nan 0.000 0.421 120 D N 1.125 121.661 120.400 0.226 0.000 2.123 120 D HA -0.187 4.455 4.640 0.004 0.000 0.196 120 D C 1.720 178.038 176.300 0.029 0.000 0.992 120 D CA 1.324 55.417 54.000 0.156 0.000 0.833 120 D CB -0.354 40.604 40.800 0.262 0.000 0.954 120 D HN 0.284 nan 8.370 nan 0.000 0.455 121 D N 0.704 121.107 120.400 0.005 0.000 2.104 121 D HA -0.129 4.513 4.640 0.004 0.000 0.194 121 D C 2.063 178.188 176.300 -0.291 0.000 0.994 121 D CA 1.438 55.333 54.000 -0.173 0.000 0.830 121 D CB -0.453 40.165 40.800 -0.304 0.000 0.959 121 D HN 0.145 nan 8.370 nan 0.000 0.452 122 A N 0.261 122.962 122.820 -0.199 0.000 1.892 122 A HA -0.256 4.066 4.320 0.004 0.000 0.218 122 A C 2.257 179.723 177.584 -0.196 0.000 1.188 122 A CA 1.714 53.641 52.037 -0.184 0.000 0.631 122 A CB -1.254 17.697 19.000 -0.081 0.000 0.822 122 A HN 0.387 nan 8.150 nan 0.000 0.447 123 Y N 1.007 121.098 120.300 -0.348 0.000 2.114 123 Y HA -0.267 4.286 4.550 0.004 0.000 0.284 123 Y C 2.174 177.910 175.900 -0.272 0.000 1.143 123 Y CA 2.363 60.211 58.100 -0.420 0.000 1.135 123 Y CB -0.500 37.416 38.460 -0.907 0.000 0.980 123 Y HN 0.459 nan 8.280 nan 0.000 0.499 124 N N -0.383 118.195 118.700 -0.204 0.000 2.289 124 N HA -0.158 4.585 4.740 0.004 0.000 0.184 124 N C 1.240 176.608 175.510 -0.236 0.000 1.016 124 N CA 0.771 53.716 53.050 -0.176 0.000 0.872 124 N CB -0.096 38.416 38.487 0.041 0.000 0.973 124 N HN 0.228 nan 8.380 nan 0.000 0.433 125 L N -0.649 120.382 121.223 -0.321 0.000 2.418 125 L HA 0.146 4.488 4.340 0.004 0.000 0.218 125 L C 1.588 178.286 176.870 -0.288 0.000 1.125 125 L CA 1.092 55.704 54.840 -0.379 0.000 0.835 125 L CB -0.923 40.837 42.059 -0.499 0.000 0.953 125 L HN 0.352 nan 8.230 nan 0.000 0.454 126 G N -1.810 106.809 108.800 -0.302 0.000 2.168 126 G HA2 -0.138 3.824 3.960 0.004 0.000 0.197 126 G HA3 -0.138 3.824 3.960 0.004 0.000 0.197 126 G C 0.547 175.329 174.900 -0.196 0.000 0.997 126 G CA 0.060 45.007 45.100 -0.255 0.000 0.658 126 G HN 0.624 nan 8.290 nan 0.000 0.513 127 A N 0.051 122.760 122.820 -0.185 0.000 2.366 127 A HA 0.595 4.917 4.320 0.004 0.000 0.249 127 A C 1.020 178.552 177.584 -0.086 0.000 1.084 127 A CA 0.712 52.681 52.037 -0.113 0.000 0.794 127 A CB 0.386 19.329 19.000 -0.094 0.000 1.034 127 A HN 0.173 nan 8.150 nan 0.000 0.491 128 D N -0.838 119.537 120.400 -0.042 0.000 2.392 128 D HA 0.127 4.769 4.640 0.004 0.000 0.206 128 D C 0.375 176.690 176.300 0.024 0.000 1.046 128 D CA 1.231 55.225 54.000 -0.011 0.000 0.865 128 D CB 0.687 41.478 40.800 -0.015 0.000 0.969 128 D HN 0.538 nan 8.370 nan 0.000 0.509 129 T N -0.295 114.275 114.554 0.027 0.000 2.718 129 T HA 0.434 4.787 4.350 0.004 0.000 0.306 129 T C -1.841 172.877 174.700 0.029 0.000 1.485 129 T CA -0.686 61.448 62.100 0.056 0.000 0.997 129 T CB 1.556 70.495 68.868 0.119 0.000 1.504 129 T HN -0.124 nan 8.240 nan 0.000 0.497 130 V N 0.597 120.529 119.914 0.030 0.000 3.102 130 V HA 0.933 5.055 4.120 0.004 0.000 0.312 130 V C -1.111 174.962 176.094 -0.036 0.000 1.135 130 V CA -1.140 61.159 62.300 -0.002 0.000 1.022 130 V CB 1.672 33.505 31.823 0.017 0.000 1.056 130 V HN 0.922 nan 8.190 nan 0.000 0.436 131 L N 2.288 123.463 121.223 -0.080 0.000 2.307 131 L HA 0.693 5.035 4.340 0.004 0.000 0.282 131 L C -0.799 176.007 176.870 -0.107 0.000 1.051 131 L CA -0.077 54.684 54.840 -0.131 0.000 0.804 131 L CB 0.912 42.855 42.059 -0.193 0.000 1.197 131 L HN 0.730 nan 8.230 nan 0.000 0.431 132 L N 6.388 127.552 121.223 -0.098 0.000 2.362 132 L HA 0.521 4.863 4.340 0.004 0.000 0.275 132 L C -0.828 175.991 176.870 -0.086 0.000 0.998 132 L CA -0.575 54.226 54.840 -0.066 0.000 0.820 132 L CB 1.958 44.002 42.059 -0.025 0.000 1.270 132 L HN 0.553 nan 8.230 nan 0.000 0.415 133 I N 3.138 123.660 120.570 -0.079 0.000 2.330 133 I HA 0.148 4.320 4.170 0.004 0.000 0.289 133 I C 1.165 177.261 176.117 -0.035 0.000 1.001 133 I CA -0.464 60.794 61.300 -0.071 0.000 1.193 133 I CB 1.888 39.841 38.000 -0.078 0.000 1.345 133 I HN 0.410 nan 8.210 nan 0.000 0.461 134 V N 6.026 125.921 119.914 -0.032 0.000 2.332 134 V HA -0.286 3.836 4.120 0.004 0.000 0.248 134 V C 2.419 178.507 176.094 -0.010 0.000 1.055 134 V CA 2.265 64.555 62.300 -0.017 0.000 1.038 134 V CB -0.792 31.021 31.823 -0.016 0.000 0.651 134 V HN 0.918 nan 8.190 nan 0.000 0.450 135 K N 1.473 121.867 120.400 -0.010 0.000 2.442 135 K HA -0.078 4.244 4.320 0.004 0.000 0.198 135 K C 1.731 178.323 176.600 -0.013 0.000 1.042 135 K CA 1.925 58.208 56.287 -0.006 0.000 0.958 135 K CB -0.428 32.070 32.500 -0.003 0.000 0.766 135 K HN 0.702 nan 8.250 nan 0.000 0.474 136 I N -2.361 118.202 120.570 -0.011 0.000 4.057 136 I HA 0.245 4.417 4.170 0.004 0.000 0.334 136 I C -0.443 175.667 176.117 -0.011 0.000 1.308 136 I CA -0.658 60.630 61.300 -0.020 0.000 1.125 136 I CB 0.291 38.289 38.000 -0.004 0.000 1.034 136 I HN -0.088 nan 8.210 nan 0.000 0.401 137 L N 1.752 122.973 121.223 -0.003 0.000 2.330 137 L HA 0.519 4.861 4.340 0.004 0.000 0.271 137 L C 0.631 177.503 176.870 0.004 0.000 1.013 137 L CA -0.428 54.412 54.840 0.001 0.000 0.816 137 L CB 1.820 43.881 42.059 0.003 0.000 1.287 137 L HN 0.262 nan 8.230 nan 0.000 0.435 138 T N -2.497 112.061 114.554 0.007 0.000 2.849 138 T HA 0.212 4.564 4.350 0.004 0.000 0.284 138 T C 0.939 175.644 174.700 0.007 0.000 1.004 138 T CA -0.373 61.732 62.100 0.009 0.000 1.021 138 T CB 0.747 69.621 68.868 0.010 0.000 1.013 138 T HN 0.678 nan 8.240 nan 0.000 0.527 139 E N 0.270 120.474 120.200 0.007 0.000 2.118 139 E HA -0.181 4.171 4.350 0.004 0.000 0.195 139 E C 2.286 178.890 176.600 0.007 0.000 0.992 139 E CA 0.946 57.350 56.400 0.007 0.000 0.804 139 E CB 0.020 29.724 29.700 0.006 0.000 0.741 139 E HN 0.603 nan 8.360 nan 0.000 0.458 140 R N 0.146 120.649 120.500 0.006 0.000 2.075 140 R HA -0.106 4.236 4.340 0.004 0.000 0.232 140 R C 2.294 178.598 176.300 0.006 0.000 1.126 140 R CA 1.486 57.590 56.100 0.006 0.000 0.963 140 R CB -0.083 30.219 30.300 0.004 0.000 0.858 140 R HN 0.257 nan 8.270 nan 0.000 0.435 141 E N 0.751 120.954 120.200 0.005 0.000 2.077 141 E HA -0.180 4.172 4.350 0.004 0.000 0.193 141 E C 2.082 178.688 176.600 0.010 0.000 0.989 141 E CA 0.828 57.230 56.400 0.004 0.000 0.800 141 E CB -0.081 29.621 29.700 0.002 0.000 0.746 141 E HN 0.256 nan 8.360 nan 0.000 0.452 142 L N 0.991 122.221 121.223 0.011 0.000 2.012 142 L HA -0.257 4.085 4.340 0.004 0.000 0.210 142 L C 2.645 179.529 176.870 0.023 0.000 1.073 142 L CA 1.590 56.438 54.840 0.015 0.000 0.748 142 L CB -0.225 41.840 42.059 0.009 0.000 0.891 142 L HN 0.211 nan 8.230 nan 0.000 0.431 143 E N -0.683 119.529 120.200 0.020 0.000 2.077 143 E HA -0.204 4.148 4.350 0.004 0.000 0.193 143 E C 2.093 178.713 176.600 0.034 0.000 0.989 143 E CA 1.653 58.067 56.400 0.024 0.000 0.800 143 E CB 0.110 29.820 29.700 0.017 0.000 0.746 143 E HN 0.393 nan 8.360 nan 0.000 0.452 144 S N 0.369 116.087 115.700 0.030 0.000 2.368 144 S HA -0.118 4.354 4.470 0.004 0.000 0.224 144 S C 1.747 176.391 174.600 0.073 0.000 1.029 144 S CA 0.721 58.943 58.200 0.038 0.000 0.988 144 S CB -0.189 63.017 63.200 0.009 0.000 0.838 144 S HN 0.196 nan 8.310 nan 0.000 0.462 145 L N 1.187 122.447 121.223 0.062 0.000 2.093 145 L HA 0.048 4.391 4.340 0.004 0.000 0.208 145 L C 2.139 179.091 176.870 0.136 0.000 1.085 145 L CA 1.154 56.056 54.840 0.103 0.000 0.755 145 L CB -1.292 40.804 42.059 0.063 0.000 0.904 145 L HN 0.292 nan 8.230 nan 0.000 0.435 146 L N -0.615 120.661 121.223 0.088 0.000 2.017 146 L HA -0.145 4.198 4.340 0.004 0.000 0.208 146 L C 2.435 179.354 176.870 0.082 0.000 1.073 146 L CA 1.752 56.638 54.840 0.076 0.000 0.745 146 L CB -0.707 41.382 42.059 0.050 0.000 0.894 146 L HN 0.190 nan 8.230 nan 0.000 0.432 147 E N -1.054 119.194 120.200 0.080 0.000 2.110 147 E HA -0.257 4.095 4.350 0.004 0.000 0.193 147 E C 2.136 178.785 176.600 0.081 0.000 0.988 147 E CA 1.378 57.817 56.400 0.064 0.000 0.804 147 E CB -0.558 29.174 29.700 0.052 0.000 0.745 147 E HN 0.643 nan 8.360 nan 0.000 0.458 148 Y N 1.153 121.454 120.300 0.001 0.000 2.181 148 Y HA -0.187 4.366 4.550 0.004 0.000 0.288 148 Y C 2.261 178.188 175.900 0.046 0.000 1.146 148 Y CA 1.544 59.643 58.100 -0.001 0.000 1.164 148 Y CB -0.400 38.076 38.460 0.027 0.000 0.982 148 Y HN 0.023 nan 8.280 nan 0.000 0.515 149 A N 0.283 123.191 122.820 0.147 0.000 1.902 149 A HA -0.193 4.129 4.320 0.004 0.000 0.217 149 A C 2.271 179.883 177.584 0.048 0.000 1.181 149 A CA 1.742 53.853 52.037 0.124 0.000 0.623 149 A CB -0.594 18.484 19.000 0.131 0.000 0.818 149 A HN 0.502 nan 8.150 nan 0.000 0.443 150 R N 0.307 120.816 120.500 0.015 0.000 2.193 150 R HA -0.095 4.247 4.340 0.004 0.000 0.229 150 R C 2.334 178.584 176.300 -0.084 0.000 1.110 150 R CA 1.356 57.448 56.100 -0.013 0.000 0.988 150 R CB -0.312 29.986 30.300 -0.004 0.000 0.871 150 R HN 0.720 nan 8.270 nan 0.000 0.458 151 S N -0.795 114.788 115.700 -0.194 0.000 2.515 151 S HA -0.107 4.365 4.470 0.004 0.000 0.231 151 S C 1.220 175.562 174.600 -0.429 0.000 0.987 151 S CA 0.622 58.623 58.200 -0.332 0.000 0.936 151 S CB -0.094 62.825 63.200 -0.469 0.000 0.766 151 S HN 0.398 nan 8.310 nan 0.000 0.528 152 Y N 1.284 121.416 120.300 -0.281 0.000 2.485 152 Y HA 0.406 4.959 4.550 0.004 0.000 0.260 152 Y C 1.712 177.534 175.900 -0.130 0.000 1.173 152 Y CA -0.115 57.802 58.100 -0.306 0.000 1.252 152 Y CB 0.439 38.681 38.460 -0.363 0.000 1.123 152 Y HN 0.414 nan 8.280 nan 0.000 0.524 153 G N 0.924 109.742 108.800 0.029 0.000 2.147 153 G HA2 -0.305 3.658 3.960 0.004 0.000 0.244 153 G HA3 -0.305 3.658 3.960 0.004 0.000 0.244 153 G C -0.057 174.877 174.900 0.056 0.000 1.005 153 G CA -0.010 45.111 45.100 0.035 0.000 0.713 153 G HN 0.264 nan 8.290 nan 0.000 0.515 154 M N -0.112 119.532 119.600 0.074 0.000 2.363 154 M HA 0.558 5.040 4.480 0.004 0.000 0.343 154 M C -0.030 176.310 176.300 0.067 0.000 1.165 154 M CA -0.716 54.629 55.300 0.075 0.000 1.046 154 M CB 1.743 34.401 32.600 0.096 0.000 1.648 154 M HN 0.091 nan 8.290 nan 0.000 0.452 155 E N 5.384 125.629 120.200 0.074 0.000 2.073 155 E HA 0.382 4.734 4.350 0.004 0.000 0.269 155 E C -2.511 174.212 176.600 0.204 0.000 0.917 155 E CA -2.051 54.410 56.400 0.102 0.000 0.757 155 E CB 0.945 30.673 29.700 0.048 0.000 1.111 155 E HN 0.173 nan 8.360 nan 0.000 0.410 156 P HA 0.048 nan 4.420 nan 0.000 0.272 156 P C -0.642 176.715 177.300 0.095 0.000 1.223 156 P CA -0.613 62.559 63.100 0.120 0.000 0.784 156 P CB 0.827 32.566 31.700 0.064 0.000 0.923 157 L N 3.611 124.770 121.223 -0.105 0.000 2.278 157 L HA 0.328 4.670 4.340 0.004 0.000 0.287 157 L C -0.223 176.498 176.870 -0.249 0.000 1.072 157 L CA -0.230 54.332 54.840 -0.463 0.000 0.819 157 L CB -0.461 41.188 42.059 -0.685 0.000 1.176 157 L HN 0.225 nan 8.230 nan 0.000 0.435 158 I N 5.085 125.538 120.570 -0.194 0.000 2.304 158 I HA 0.255 4.427 4.170 0.004 0.000 0.291 158 I C 0.166 176.203 176.117 -0.133 0.000 1.018 158 I CA -0.375 60.856 61.300 -0.116 0.000 1.260 158 I CB 1.181 39.149 38.000 -0.052 0.000 1.390 158 I HN 0.644 nan 8.210 nan 0.000 0.475 159 E N 8.110 128.237 120.200 -0.122 0.000 2.200 159 E HA 0.484 4.837 4.350 0.004 0.000 0.283 159 E C -0.915 175.643 176.600 -0.069 0.000 1.015 159 E CA -0.595 55.739 56.400 -0.111 0.000 0.819 159 E CB 1.201 30.828 29.700 -0.122 0.000 1.081 159 E HN 0.592 nan 8.360 nan 0.000 0.397 160 I N 1.435 121.971 120.570 -0.057 0.000 2.846 160 I HA 0.465 4.638 4.170 0.004 0.000 0.307 160 I C -0.132 175.972 176.117 -0.022 0.000 1.053 160 I CA -0.806 60.474 61.300 -0.033 0.000 1.050 160 I CB 2.071 40.054 38.000 -0.027 0.000 1.239 160 I HN 0.521 nan 8.210 nan 0.000 0.439 161 N N 1.352 120.047 118.700 -0.008 0.000 2.129 161 N HA 0.084 4.827 4.740 0.004 0.000 0.222 161 N C -0.985 174.529 175.510 0.007 0.000 1.303 161 N CA 0.091 53.143 53.050 0.003 0.000 0.897 161 N CB 0.914 39.409 38.487 0.014 0.000 1.093 161 N HN 0.941 nan 8.380 nan 0.000 0.501 162 D N -1.270 119.133 120.400 0.004 0.000 2.643 162 D HA 0.162 4.804 4.640 0.004 0.000 0.283 162 D C 0.415 176.717 176.300 0.003 0.000 1.242 162 D CA -0.474 53.529 54.000 0.006 0.000 0.863 162 D CB 0.596 41.402 40.800 0.010 0.000 1.382 162 D HN -0.190 nan 8.370 nan 0.000 0.444 163 E N -0.659 119.544 120.200 0.005 0.000 2.118 163 E HA -0.221 4.131 4.350 0.004 0.000 0.195 163 E C 1.140 177.742 176.600 0.003 0.000 0.992 163 E CA 1.251 57.653 56.400 0.004 0.000 0.804 163 E CB -0.121 29.582 29.700 0.005 0.000 0.741 163 E HN 0.454 nan 8.360 nan 0.000 0.458 164 N N 0.984 119.686 118.700 0.005 0.000 2.188 164 N HA -0.155 4.587 4.740 0.004 0.000 0.184 164 N C 1.269 176.781 175.510 0.003 0.000 1.018 164 N CA 1.363 54.416 53.050 0.005 0.000 0.858 164 N CB 0.031 38.522 38.487 0.007 0.000 0.989 164 N HN 0.035 nan 8.380 nan 0.000 0.426 165 D N -0.068 120.333 120.400 0.001 0.000 2.097 165 D HA -0.136 4.507 4.640 0.004 0.000 0.195 165 D C 1.882 178.179 176.300 -0.005 0.000 0.989 165 D CA 0.593 54.591 54.000 -0.003 0.000 0.827 165 D CB -0.447 40.349 40.800 -0.006 0.000 0.966 165 D HN 0.245 nan 8.370 nan 0.000 0.456 166 L N 1.184 122.404 121.223 -0.004 0.000 2.046 166 L HA -0.152 4.190 4.340 0.004 0.000 0.208 166 L C 1.415 178.285 176.870 -0.001 0.000 1.077 166 L CA 1.803 56.640 54.840 -0.004 0.000 0.747 166 L CB -0.496 41.561 42.059 -0.003 0.000 0.896 166 L HN -0.137 nan 8.230 nan 0.000 0.432 167 D N -0.334 120.066 120.400 0.001 0.000 2.117 167 D HA -0.194 4.449 4.640 0.004 0.000 0.197 167 D C 2.323 178.624 176.300 0.002 0.000 0.987 167 D CA 1.890 55.891 54.000 0.002 0.000 0.829 167 D CB -0.098 40.703 40.800 0.003 0.000 0.961 167 D HN 0.437 nan 8.370 nan 0.000 0.460 168 I N 1.140 121.711 120.570 0.002 0.000 2.202 168 I HA -0.232 3.940 4.170 0.004 0.000 0.242 168 I C 2.526 178.645 176.117 0.002 0.000 1.091 168 I CA 0.951 62.253 61.300 0.002 0.000 1.368 168 I CB -0.227 37.774 38.000 0.002 0.000 1.058 168 I HN -0.089 nan 8.210 nan 0.000 0.410 169 A N 0.700 123.520 122.820 -0.000 0.000 1.908 169 A HA -0.204 4.119 4.320 0.004 0.000 0.218 169 A C 2.156 179.743 177.584 0.005 0.000 1.181 169 A CA 1.627 53.664 52.037 -0.000 0.000 0.627 169 A CB -0.681 18.315 19.000 -0.007 0.000 0.818 169 A HN 0.301 nan 8.150 nan 0.000 0.445 170 L N -0.654 120.572 121.223 0.004 0.000 2.072 170 L HA -0.017 4.325 4.340 0.004 0.000 0.205 170 L C 2.485 179.359 176.870 0.007 0.000 1.079 170 L CA 1.920 56.764 54.840 0.006 0.000 0.752 170 L CB -1.035 41.027 42.059 0.005 0.000 0.906 170 L HN 0.493 nan 8.230 nan 0.000 0.436 171 R N 0.399 120.902 120.500 0.006 0.000 2.081 171 R HA -0.151 4.191 4.340 0.004 0.000 0.235 171 R C 2.147 178.452 176.300 0.007 0.000 1.131 171 R CA 1.819 57.923 56.100 0.006 0.000 0.960 171 R CB -0.290 30.013 30.300 0.005 0.000 0.856 171 R HN 0.517 nan 8.270 nan 0.000 0.436 172 I N -2.917 117.658 120.570 0.009 0.000 3.564 172 I HA 0.285 4.457 4.170 0.004 0.000 0.294 172 I C 0.736 176.862 176.117 0.014 0.000 1.289 172 I CA 0.728 62.035 61.300 0.011 0.000 1.325 172 I CB 0.252 38.260 38.000 0.012 0.000 1.039 172 I HN 0.291 nan 8.210 nan 0.000 0.474 173 G N 1.635 110.443 108.800 0.013 0.000 2.165 173 G HA2 -0.137 3.826 3.960 0.004 0.000 0.226 173 G HA3 -0.137 3.826 3.960 0.004 0.000 0.226 173 G C 0.284 175.198 174.900 0.023 0.000 1.035 173 G CA -0.107 45.003 45.100 0.016 0.000 0.744 173 G HN 0.931 nan 8.290 nan 0.000 0.501 174 A N -0.449 122.386 122.820 0.025 0.000 2.477 174 A HA 0.675 4.997 4.320 0.004 0.000 0.246 174 A C 1.259 178.873 177.584 0.050 0.000 1.078 174 A CA 0.706 52.766 52.037 0.038 0.000 0.770 174 A CB 0.242 19.258 19.000 0.026 0.000 1.011 174 A HN 0.586 nan 8.150 nan 0.000 0.494 175 R N 0.633 121.180 120.500 0.079 0.000 2.404 175 R HA 0.185 4.527 4.340 0.004 0.000 0.237 175 R C -0.982 175.416 176.300 0.164 0.000 0.907 175 R CA 0.127 56.276 56.100 0.081 0.000 1.063 175 R CB 0.680 31.007 30.300 0.045 0.000 1.134 175 R HN 0.584 nan 8.270 nan 0.000 0.529 176 F N 1.673 121.606 119.950 -0.028 0.000 2.659 176 F HA 0.507 5.036 4.527 0.003 0.000 0.342 176 F C -1.203 174.573 175.800 -0.040 0.000 1.168 176 F CA -1.955 56.022 58.000 -0.039 0.000 1.003 176 F CB 0.778 39.755 39.000 -0.038 0.000 1.267 176 F HN -0.223 nan 8.300 nan 0.000 0.463 177 I N 4.066 124.631 120.570 -0.008 0.000 2.509 177 I HA 0.552 4.724 4.170 0.004 0.000 0.293 177 I C 0.283 176.280 176.117 -0.200 0.000 1.020 177 I CA -0.991 60.235 61.300 -0.123 0.000 1.088 177 I CB 2.248 40.223 38.000 -0.043 0.000 1.267 177 I HN 0.688 nan 8.210 nan 0.000 0.430 178 G N 6.269 114.934 108.800 -0.226 0.000 2.368 178 G HA2 0.670 4.632 3.960 0.004 0.000 0.320 178 G HA3 0.670 4.632 3.960 0.004 0.000 0.320 178 G C -0.893 173.935 174.900 -0.120 0.000 1.158 178 G CA -0.318 44.660 45.100 -0.203 0.000 0.912 178 G HN 0.389 nan 8.290 nan 0.000 0.456 179 I N 2.398 122.915 120.570 -0.089 0.000 2.337 179 I HA 0.188 4.361 4.170 0.004 0.000 0.285 179 I C -0.029 176.066 176.117 -0.038 0.000 1.041 179 I CA -0.858 60.410 61.300 -0.052 0.000 1.199 179 I CB 1.310 39.289 38.000 -0.035 0.000 1.370 179 I HN 0.289 nan 8.210 nan 0.000 0.470 180 N N 3.437 122.119 118.700 -0.030 0.000 2.408 180 N HA 0.085 4.828 4.740 0.004 0.000 0.257 180 N C 1.074 176.589 175.510 0.009 0.000 1.064 180 N CA 0.010 53.053 53.050 -0.011 0.000 0.952 180 N CB 1.183 39.664 38.487 -0.009 0.000 1.093 180 N HN 0.594 nan 8.380 nan 0.000 0.490 181 S N 2.704 118.414 115.700 0.016 0.000 2.555 181 S HA -0.001 4.471 4.470 0.004 0.000 0.230 181 S C 0.873 175.492 174.600 0.033 0.000 0.978 181 S CA 0.185 58.399 58.200 0.023 0.000 0.934 181 S CB 0.240 63.454 63.200 0.024 0.000 0.766 181 S HN 0.579 nan 8.310 nan 0.000 0.533 182 R N 1.699 122.225 120.500 0.043 0.000 2.346 182 R HA 0.215 4.557 4.340 0.004 0.000 0.311 182 R C -1.336 175.010 176.300 0.076 0.000 0.983 182 R CA -0.540 55.597 56.100 0.061 0.000 0.880 182 R CB 0.650 30.996 30.300 0.077 0.000 1.100 182 R HN 0.114 nan 8.270 nan 0.000 0.453 183 D N 5.188 125.635 120.400 0.078 0.000 2.339 183 D HA 0.009 4.651 4.640 0.004 0.000 0.256 183 D C 1.369 177.756 176.300 0.146 0.000 1.214 183 D CA 0.032 54.086 54.000 0.089 0.000 0.877 183 D CB 1.026 41.869 40.800 0.072 0.000 1.111 183 D HN 0.602 nan 8.370 nan 0.000 0.478 184 L N 3.132 124.459 121.223 0.173 0.000 2.079 184 L HA -0.157 4.185 4.340 0.004 0.000 0.210 184 L C 2.288 179.387 176.870 0.381 0.000 1.081 184 L CA 1.082 56.102 54.840 0.300 0.000 0.752 184 L CB -0.222 41.975 42.059 0.231 0.000 0.896 184 L HN 0.563 nan 8.230 nan 0.000 0.433 185 E N -0.069 120.254 120.200 0.205 0.000 2.051 185 E HA -0.182 4.170 4.350 0.004 0.000 0.189 185 E C 1.999 178.735 176.600 0.227 0.000 0.979 185 E CA 1.760 58.275 56.400 0.191 0.000 0.803 185 E CB 0.191 29.927 29.700 0.059 0.000 0.761 185 E HN 0.502 nan 8.360 nan 0.000 0.451 186 T N -2.046 112.596 114.554 0.147 0.000 3.044 186 T HA 0.140 4.492 4.350 0.004 0.000 0.250 186 T C 1.303 176.049 174.700 0.077 0.000 1.081 186 T CA 0.252 62.411 62.100 0.099 0.000 1.040 186 T CB 0.063 68.970 68.868 0.065 0.000 0.962 186 T HN 0.320 nan 8.240 nan 0.000 0.506 187 L N -0.503 120.780 121.223 0.100 0.000 4.696 187 L HA -0.173 4.169 4.340 0.004 0.000 0.425 187 L C -0.125 176.770 176.870 0.042 0.000 1.115 187 L CA 0.603 55.479 54.840 0.060 0.000 0.996 187 L CB -2.260 39.793 42.059 -0.010 0.000 2.077 187 L HN 0.504 nan 8.230 nan 0.000 0.792 188 E N 0.891 121.119 120.200 0.046 0.000 2.338 188 E HA 0.479 4.831 4.350 0.004 0.000 0.272 188 E C 0.107 176.729 176.600 0.037 0.000 1.029 188 E CA -0.386 56.035 56.400 0.034 0.000 0.872 188 E CB 1.498 31.217 29.700 0.032 0.000 1.015 188 E HN 0.211 nan 8.360 nan 0.000 0.417 189 I N 3.010 123.598 120.570 0.030 0.000 2.359 189 I HA 0.159 4.331 4.170 0.004 0.000 0.294 189 I C -0.012 176.119 176.117 0.024 0.000 0.987 189 I CA -0.493 60.824 61.300 0.029 0.000 1.225 189 I CB 1.026 39.041 38.000 0.026 0.000 1.366 189 I HN 0.348 nan 8.210 nan 0.000 0.466 190 N N 6.430 125.145 118.700 0.024 0.000 2.617 190 N HA 0.190 4.933 4.740 0.004 0.000 0.263 190 N C 0.371 175.893 175.510 0.019 0.000 1.074 190 N CA -0.429 52.633 53.050 0.020 0.000 0.841 190 N CB 1.148 39.647 38.487 0.021 0.000 1.221 190 N HN 0.426 nan 8.380 nan 0.000 0.529 191 K N 1.353 121.764 120.400 0.018 0.000 2.097 191 K HA -0.129 4.193 4.320 0.004 0.000 0.205 191 K C 1.085 177.695 176.600 0.017 0.000 1.050 191 K CA 0.949 57.247 56.287 0.018 0.000 0.938 191 K CB 0.225 32.734 32.500 0.016 0.000 0.718 191 K HN 0.489 nan 8.250 nan 0.000 0.442 192 E N 2.046 122.255 120.200 0.015 0.000 2.051 192 E HA -0.178 4.174 4.350 0.004 0.000 0.192 192 E C 1.732 178.340 176.600 0.014 0.000 0.991 192 E CA 1.344 57.752 56.400 0.014 0.000 0.799 192 E CB -0.369 29.339 29.700 0.013 0.000 0.748 192 E HN 0.296 nan 8.360 nan 0.000 0.449 193 N N -0.148 118.561 118.700 0.014 0.000 2.166 193 N HA -0.238 4.504 4.740 0.004 0.000 0.186 193 N C 1.941 177.459 175.510 0.012 0.000 1.019 193 N CA 1.375 54.433 53.050 0.013 0.000 0.856 193 N CB -0.142 38.354 38.487 0.014 0.000 0.993 193 N HN 0.346 nan 8.380 nan 0.000 0.426 194 Q N 0.669 120.477 119.800 0.014 0.000 2.096 194 Q HA -0.144 4.199 4.340 0.004 0.000 0.204 194 Q C 2.024 178.032 176.000 0.014 0.000 0.982 194 Q CA 1.321 57.132 55.803 0.013 0.000 0.850 194 Q CB 0.056 28.804 28.738 0.016 0.000 0.901 194 Q HN 0.381 nan 8.270 nan 0.000 0.422 195 R N 0.204 120.714 120.500 0.017 0.000 2.115 195 R HA -0.087 4.255 4.340 0.004 0.000 0.230 195 R C 2.460 178.769 176.300 0.015 0.000 1.111 195 R CA 1.239 57.351 56.100 0.019 0.000 0.976 195 R CB -0.176 30.136 30.300 0.021 0.000 0.870 195 R HN 0.140 nan 8.270 nan 0.000 0.445 196 K N 1.280 121.687 120.400 0.012 0.000 2.026 196 K HA -0.129 4.194 4.320 0.004 0.000 0.208 196 K C 1.985 178.590 176.600 0.008 0.000 1.048 196 K CA 1.322 57.615 56.287 0.010 0.000 0.929 196 K CB -0.081 32.425 32.500 0.010 0.000 0.713 196 K HN 0.168 nan 8.250 nan 0.000 0.439 197 L N 0.819 122.046 121.223 0.007 0.000 2.046 197 L HA -0.178 4.165 4.340 0.004 0.000 0.208 197 L C 2.528 179.399 176.870 0.002 0.000 1.077 197 L CA 0.972 55.814 54.840 0.003 0.000 0.747 197 L CB -0.359 41.700 42.059 0.000 0.000 0.896 197 L HN 0.182 nan 8.230 nan 0.000 0.432 198 I N -0.541 120.031 120.570 0.003 0.000 2.208 198 I HA -0.305 3.867 4.170 0.004 0.000 0.245 198 I C 2.428 178.548 176.117 0.005 0.000 1.097 198 I CA 1.318 62.619 61.300 0.002 0.000 1.363 198 I CB -0.209 37.795 38.000 0.007 0.000 1.051 198 I HN 0.178 nan 8.210 nan 0.000 0.413 199 S N 0.059 115.764 115.700 0.009 0.000 2.474 199 S HA -0.031 4.442 4.470 0.004 0.000 0.235 199 S C 1.766 176.371 174.600 0.008 0.000 0.997 199 S CA 1.011 59.217 58.200 0.010 0.000 0.949 199 S CB -0.118 63.089 63.200 0.011 0.000 0.766 199 S HN 0.408 nan 8.310 nan 0.000 0.517 200 M N 0.404 120.008 119.600 0.006 0.000 2.509 200 M HA 0.263 4.746 4.480 0.004 0.000 0.250 200 M C -0.013 176.290 176.300 0.004 0.000 1.132 200 M CA 0.318 55.621 55.300 0.005 0.000 1.080 200 M CB 0.087 32.690 32.600 0.004 0.000 1.408 200 M HN 0.137 nan 8.290 nan 0.000 0.484 201 I N 1.780 122.352 120.570 0.003 0.000 2.529 201 I HA 0.126 4.298 4.170 0.004 0.000 0.284 201 I C -1.924 174.196 176.117 0.005 0.000 1.082 201 I CA -1.929 59.373 61.300 0.003 0.000 1.406 201 I CB 0.305 38.305 38.000 0.001 0.000 1.405 201 I HN -0.162 nan 8.210 nan 0.000 0.548 202 P HA -0.002 nan 4.420 nan 0.000 0.266 202 P C 0.559 177.864 177.300 0.007 0.000 1.195 202 P CA -0.099 63.005 63.100 0.007 0.000 0.768 202 P CB 0.552 32.257 31.700 0.007 0.000 0.838 203 S N 1.319 117.022 115.700 0.006 0.000 2.469 203 S HA -0.187 4.286 4.470 0.004 0.000 0.238 203 S C 1.123 175.726 174.600 0.005 0.000 0.998 203 S CA 1.179 59.383 58.200 0.006 0.000 0.957 203 S CB -1.146 62.058 63.200 0.006 0.000 0.764 203 S HN 0.711 nan 8.310 nan 0.000 0.514 204 N N 0.382 119.085 118.700 0.005 0.000 2.322 204 N HA 0.128 4.870 4.740 0.004 0.000 0.194 204 N C -0.393 175.121 175.510 0.006 0.000 1.126 204 N CA -0.255 52.797 53.050 0.002 0.000 0.845 204 N CB 0.208 38.695 38.487 0.001 0.000 0.976 204 N HN 0.171 nan 8.380 nan 0.000 0.475 205 V N 1.793 121.715 119.914 0.015 0.000 2.439 205 V HA 0.185 4.307 4.120 0.004 0.000 0.282 205 V C 0.254 176.373 176.094 0.043 0.000 1.039 205 V CA -0.844 61.475 62.300 0.032 0.000 0.913 205 V CB 1.812 33.656 31.823 0.034 0.000 0.983 205 V HN -0.000 nan 8.190 nan 0.000 0.460 206 V N 6.155 126.114 119.914 0.076 0.000 2.470 206 V HA 0.194 4.316 4.120 0.004 0.000 0.276 206 V C 0.344 176.542 176.094 0.174 0.000 1.040 206 V CA -0.316 62.044 62.300 0.100 0.000 1.008 206 V CB 0.493 32.341 31.823 0.042 0.000 0.990 206 V HN 0.796 nan 8.190 nan 0.000 0.477 207 K N 4.147 124.583 120.400 0.059 0.000 2.185 207 K HA 0.676 4.998 4.320 0.004 0.000 0.269 207 K C -1.090 175.460 176.600 -0.084 0.000 0.987 207 K CA -0.574 55.707 56.287 -0.011 0.000 0.865 207 K CB 2.085 34.560 32.500 -0.041 0.000 1.090 207 K HN 0.436 nan 8.250 nan 0.000 0.450 208 V N 2.428 122.267 119.914 -0.124 0.000 2.444 208 V HA 0.383 4.505 4.120 0.004 0.000 0.294 208 V C -0.265 175.728 176.094 -0.169 0.000 1.022 208 V CA -1.047 61.140 62.300 -0.188 0.000 0.850 208 V CB 1.468 33.175 31.823 -0.195 0.000 0.992 208 V HN 0.911 nan 8.190 nan 0.000 0.426 209 A N 4.713 127.422 122.820 -0.185 0.000 2.362 209 A HA 0.644 4.967 4.320 0.004 0.000 0.276 209 A C 0.054 177.626 177.584 -0.019 0.000 1.153 209 A CA -0.243 51.760 52.037 -0.057 0.000 0.813 209 A CB 0.210 19.244 19.000 0.056 0.000 1.081 209 A HN 0.854 nan 8.150 nan 0.000 0.507 210 E N 1.443 121.633 120.200 -0.018 0.000 2.238 210 E HA 0.622 4.974 4.350 0.004 0.000 0.267 210 E C -0.944 175.664 176.600 0.012 0.000 0.887 210 E CA -0.630 55.764 56.400 -0.010 0.000 0.769 210 E CB 1.711 31.386 29.700 -0.040 0.000 1.187 210 E HN 0.780 nan 8.360 nan 0.000 0.416 211 S N 0.439 116.153 115.700 0.023 0.000 3.031 211 S HA -0.016 4.456 4.470 0.004 0.000 0.856 211 S C 0.675 175.292 174.600 0.029 0.000 0.982 211 S CA 0.217 58.437 58.200 0.032 0.000 1.334 211 S CB -0.562 62.661 63.200 0.038 0.000 0.950 211 S HN 1.254 nan 8.310 nan 0.000 0.240 212 G N 1.035 109.854 108.800 0.031 0.000 2.168 212 G HA2 -0.283 3.679 3.960 0.004 0.000 0.257 212 G HA3 -0.283 3.679 3.960 0.004 0.000 0.257 212 G C -0.007 174.897 174.900 0.007 0.000 0.997 212 G CA 0.509 45.623 45.100 0.024 0.000 0.708 212 G HN 0.995 nan 8.290 nan 0.000 0.520 213 I N 1.390 121.952 120.570 -0.013 0.000 2.342 213 I HA 0.413 4.585 4.170 0.004 0.000 0.291 213 I C 1.273 177.347 176.117 -0.072 0.000 1.010 213 I CA 0.414 61.667 61.300 -0.079 0.000 1.308 213 I CB 1.595 39.505 38.000 -0.150 0.000 1.400 213 I HN 0.240 nan 8.210 nan 0.000 0.488 214 S N 3.164 118.844 115.700 -0.032 0.000 2.817 214 S HA 0.313 4.785 4.470 0.004 0.000 0.262 214 S C 0.165 174.903 174.600 0.231 0.000 1.051 214 S CA -0.543 57.734 58.200 0.128 0.000 1.185 214 S CB 0.465 63.734 63.200 0.115 0.000 1.152 214 S HN 0.509 nan 8.310 nan 0.000 0.653 215 E N 1.311 121.558 120.200 0.079 0.000 2.288 215 E HA 0.393 4.745 4.350 0.004 0.000 0.268 215 E C 0.133 176.764 176.600 0.051 0.000 0.885 215 E CA -0.686 55.802 56.400 0.147 0.000 0.767 215 E CB 1.925 31.661 29.700 0.059 0.000 1.220 215 E HN 0.120 nan 8.360 nan 0.000 0.427 216 R N 1.968 122.572 120.500 0.173 0.000 2.096 216 R HA -0.181 4.161 4.340 0.004 0.000 0.235 216 R C 1.389 177.662 176.300 -0.045 0.000 1.127 216 R CA 2.318 58.469 56.100 0.085 0.000 0.968 216 R CB -0.095 30.283 30.300 0.130 0.000 0.861 216 R HN 0.539 nan 8.270 nan 0.000 0.440 217 N N 0.142 118.830 118.700 -0.020 0.000 2.289 217 N HA -0.187 4.555 4.740 0.004 0.000 0.184 217 N C 1.511 176.980 175.510 -0.068 0.000 1.016 217 N CA 1.261 54.290 53.050 -0.036 0.000 0.872 217 N CB -0.287 38.193 38.487 -0.012 0.000 0.973 217 N HN 0.279 nan 8.380 nan 0.000 0.433 218 E N 0.398 120.543 120.200 -0.091 0.000 2.106 218 E HA -0.059 4.293 4.350 0.004 0.000 0.192 218 E C 1.879 178.369 176.600 -0.182 0.000 0.984 218 E CA 0.794 57.131 56.400 -0.105 0.000 0.806 218 E CB -0.090 29.548 29.700 -0.104 0.000 0.750 218 E HN 0.514 nan 8.360 nan 0.000 0.458 219 I N 0.751 121.116 120.570 -0.341 0.000 2.179 219 I HA -0.265 3.907 4.170 0.004 0.000 0.242 219 I C 2.356 178.228 176.117 -0.408 0.000 1.088 219 I CA 1.168 62.064 61.300 -0.674 0.000 1.357 219 I CB -0.193 37.307 38.000 -0.832 0.000 1.051 219 I HN 0.076 nan 8.210 nan 0.000 0.409 220 E N 0.773 120.846 120.200 -0.211 0.000 2.051 220 E HA -0.241 4.111 4.350 0.004 0.000 0.192 220 E C 2.090 178.675 176.600 -0.026 0.000 0.991 220 E CA 1.404 57.752 56.400 -0.087 0.000 0.799 220 E CB 0.039 29.707 29.700 -0.053 0.000 0.748 220 E HN 0.444 nan 8.360 nan 0.000 0.449 221 E N 0.006 120.191 120.200 -0.027 0.000 2.058 221 E HA -0.218 4.134 4.350 0.004 0.000 0.194 221 E C 1.988 178.618 176.600 0.048 0.000 0.997 221 E CA 0.782 57.188 56.400 0.009 0.000 0.801 221 E CB -0.049 29.652 29.700 0.002 0.000 0.746 221 E HN 0.123 nan 8.360 nan 0.000 0.450 222 L N 0.864 122.131 121.223 0.074 0.000 2.046 222 L HA -0.167 4.175 4.340 0.004 0.000 0.208 222 L C 2.386 179.408 176.870 0.254 0.000 1.077 222 L CA 1.521 56.478 54.840 0.195 0.000 0.747 222 L CB -0.794 41.489 42.059 0.373 0.000 0.896 222 L HN -0.006 nan 8.230 nan 0.000 0.432 223 R N 0.266 120.935 120.500 0.282 0.000 2.091 223 R HA -0.163 4.179 4.340 0.004 0.000 0.238 223 R C 2.172 178.556 176.300 0.139 0.000 1.136 223 R CA 1.523 57.793 56.100 0.283 0.000 0.959 223 R CB -0.234 30.208 30.300 0.237 0.000 0.856 223 R HN 0.257 nan 8.270 nan 0.000 0.437 224 K N -0.624 119.832 120.400 0.093 0.000 2.283 224 K HA -0.050 4.272 4.320 0.004 0.000 0.202 224 K C 1.119 177.751 176.600 0.054 0.000 1.048 224 K CA 0.665 56.988 56.287 0.061 0.000 0.948 224 K CB 0.019 32.545 32.500 0.043 0.000 0.742 224 K HN 0.063 nan 8.250 nan 0.000 0.458 225 L N -0.530 120.730 121.223 0.062 0.000 2.599 225 L HA 0.106 4.449 4.340 0.004 0.000 0.230 225 L C 1.246 178.140 176.870 0.040 0.000 1.141 225 L CA 1.176 56.044 54.840 0.047 0.000 0.877 225 L CB -0.232 41.856 42.059 0.049 0.000 1.009 225 L HN 0.431 nan 8.230 nan 0.000 0.447 226 G N -1.579 107.250 108.800 0.048 0.000 2.179 226 G HA2 -0.226 3.737 3.960 0.004 0.000 0.220 226 G HA3 -0.226 3.737 3.960 0.004 0.000 0.220 226 G C 0.327 175.232 174.900 0.009 0.000 0.990 226 G CA 0.042 45.160 45.100 0.031 0.000 0.646 226 G HN 0.074 nan 8.290 nan 0.000 0.517 227 V N 0.947 120.866 119.914 0.008 0.000 2.655 227 V HA 0.162 4.285 4.120 0.004 0.000 0.300 227 V C 1.524 177.511 176.094 -0.178 0.000 1.044 227 V CA 1.200 63.436 62.300 -0.106 0.000 1.095 227 V CB 1.113 32.849 31.823 -0.145 0.000 0.952 227 V HN 0.443 nan 8.190 nan 0.000 0.485 228 N N 2.267 120.836 118.700 -0.220 0.000 2.336 228 N HA 0.322 5.064 4.740 0.004 0.000 0.177 228 N C 0.261 175.591 175.510 -0.299 0.000 1.018 228 N CA 0.891 53.841 53.050 -0.167 0.000 0.878 228 N CB 0.148 38.593 38.487 -0.071 0.000 0.997 228 N HN 0.810 nan 8.380 nan 0.000 0.433 229 A N -0.225 122.275 122.820 -0.534 0.000 2.566 229 A HA 0.725 5.047 4.320 0.004 0.000 0.292 229 A C -1.831 175.201 177.584 -0.921 0.000 1.112 229 A CA -0.640 51.068 52.037 -0.548 0.000 0.707 229 A CB 0.907 19.814 19.000 -0.154 0.000 1.302 229 A HN 0.055 nan 8.150 nan 0.000 0.409 230 F N 0.185 120.134 119.950 -0.001 0.000 2.518 230 F HA 0.578 5.107 4.527 0.003 0.000 0.323 230 F C -0.278 175.504 175.800 -0.030 0.000 1.129 230 F CA -0.449 57.530 58.000 -0.035 0.000 0.920 230 F CB 2.028 40.984 39.000 -0.074 0.000 1.160 230 F HN 0.488 nan 8.300 nan 0.000 0.440 231 L N 5.316 126.587 121.223 0.080 0.000 2.265 231 L HA 0.664 5.006 4.340 0.004 0.000 0.289 231 L C -1.105 175.805 176.870 0.066 0.000 1.033 231 L CA -0.268 54.603 54.840 0.052 0.000 0.814 231 L CB 0.494 42.549 42.059 -0.005 0.000 1.203 231 L HN 0.583 nan 8.230 nan 0.000 0.423 232 I N 4.745 125.368 120.570 0.089 0.000 2.466 232 I HA 0.436 4.608 4.170 0.004 0.000 0.289 232 I C 0.505 176.707 176.117 0.142 0.000 1.026 232 I CA -0.334 61.024 61.300 0.095 0.000 1.078 232 I CB 1.926 39.976 38.000 0.084 0.000 1.249 232 I HN 0.708 nan 8.210 nan 0.000 0.429 233 G N 2.420 111.293 108.800 0.121 0.000 2.531 233 G HA2 -0.006 3.956 3.960 0.004 0.000 0.210 233 G HA3 -0.006 3.956 3.960 0.004 0.000 0.210 233 G C 1.129 176.096 174.900 0.111 0.000 1.547 233 G CA 0.360 45.533 45.100 0.121 0.000 0.740 233 G HN 0.489 nan 8.290 nan 0.000 0.611 234 S N 1.578 117.327 115.700 0.082 0.000 2.368 234 S HA -0.237 4.236 4.470 0.004 0.000 0.226 234 S C 2.750 177.405 174.600 0.092 0.000 1.044 234 S CA 2.442 60.681 58.200 0.065 0.000 1.062 234 S CB -0.532 62.700 63.200 0.053 0.000 0.931 234 S HN 0.650 nan 8.310 nan 0.000 0.440 235 S N 1.627 117.408 115.700 0.135 0.000 2.399 235 S HA 0.031 4.503 4.470 0.004 0.000 0.231 235 S C 1.802 176.518 174.600 0.195 0.000 1.022 235 S CA 0.861 59.164 58.200 0.172 0.000 0.983 235 S CB -0.621 62.729 63.200 0.251 0.000 0.803 235 S HN 0.440 nan 8.310 nan 0.000 0.480 236 L N -0.034 121.339 121.223 0.251 0.000 2.131 236 L HA 0.062 4.404 4.340 0.004 0.000 0.206 236 L C 2.857 179.910 176.870 0.304 0.000 1.087 236 L CA 0.788 55.810 54.840 0.303 0.000 0.767 236 L CB -0.486 41.808 42.059 0.392 0.000 0.917 236 L HN 0.302 nan 8.230 nan 0.000 0.441 237 M N -0.322 119.375 119.600 0.161 0.000 2.159 237 M HA -0.158 4.324 4.480 0.004 0.000 0.263 237 M C 2.307 178.617 176.300 0.017 0.000 1.063 237 M CA 1.699 56.988 55.300 -0.019 0.000 1.110 237 M CB -0.968 31.544 32.600 -0.147 0.000 1.374 237 M HN 0.198 nan 8.290 nan 0.000 0.411 238 R N -0.381 120.146 120.500 0.045 0.000 2.119 238 R HA 0.001 4.343 4.340 0.004 0.000 0.222 238 R C 0.510 176.840 176.300 0.049 0.000 1.088 238 R CA 0.636 56.756 56.100 0.033 0.000 0.984 238 R CB 0.034 30.353 30.300 0.031 0.000 0.884 238 R HN 0.208 nan 8.270 nan 0.000 0.447 239 N N -0.421 118.327 118.700 0.080 0.000 2.685 239 N HA 0.153 4.895 4.740 0.004 0.000 0.252 239 N C -2.491 173.082 175.510 0.106 0.000 1.261 239 N CA -1.830 51.258 53.050 0.063 0.000 0.768 239 N CB 1.515 40.014 38.487 0.019 0.000 1.304 239 N HN -0.259 nan 8.380 nan 0.000 0.536 240 P HA -0.098 nan 4.420 nan 0.000 0.217 240 P C 0.843 178.318 177.300 0.290 0.000 1.148 240 P CA 1.039 64.327 63.100 0.312 0.000 0.828 240 P CB 0.477 32.387 31.700 0.350 0.000 0.783 241 E N -0.364 119.919 120.200 0.138 0.000 2.333 241 E HA -0.154 4.199 4.350 0.004 0.000 0.198 241 E C 1.697 178.242 176.600 -0.093 0.000 1.007 241 E CA 0.776 57.228 56.400 0.086 0.000 0.845 241 E CB -0.359 29.343 29.700 0.003 0.000 0.766 241 E HN 0.259 nan 8.360 nan 0.000 0.507 242 K N 0.831 121.120 120.400 -0.185 0.000 2.280 242 K HA -0.120 4.203 4.320 0.004 0.000 0.202 242 K C 2.025 178.164 176.600 -0.769 0.000 1.047 242 K CA 0.212 56.191 56.287 -0.514 0.000 0.942 242 K CB -0.427 31.721 32.500 -0.587 0.000 0.739 242 K HN 0.161 nan 8.250 nan 0.000 0.457 243 I N 1.949 122.271 120.570 -0.414 0.000 2.315 243 I HA -0.306 3.867 4.170 0.004 0.000 0.251 243 I C 1.710 177.579 176.117 -0.413 0.000 1.125 243 I CA 1.663 62.775 61.300 -0.312 0.000 1.392 243 I CB 0.003 37.835 38.000 -0.281 0.000 1.065 243 I HN 0.055 nan 8.210 nan 0.000 0.424 244 K N 0.040 120.155 120.400 -0.475 0.000 2.097 244 K HA -0.164 4.158 4.320 0.004 0.000 0.205 244 K C 1.963 178.421 176.600 -0.237 0.000 1.050 244 K CA 1.710 57.756 56.287 -0.402 0.000 0.938 244 K CB -0.188 32.136 32.500 -0.293 0.000 0.718 244 K HN 0.493 nan 8.250 nan 0.000 0.442 245 E N -0.046 119.986 120.200 -0.279 0.000 2.107 245 E HA -0.102 4.250 4.350 0.004 0.000 0.191 245 E C 1.763 178.347 176.600 -0.027 0.000 0.982 245 E CA 0.739 57.032 56.400 -0.178 0.000 0.809 245 E CB -0.034 29.520 29.700 -0.242 0.000 0.756 245 E HN 0.183 nan 8.360 nan 0.000 0.459 246 F N 0.965 120.867 119.950 -0.081 0.000 2.216 246 F HA -0.060 4.469 4.527 0.003 0.000 0.300 246 F C 2.237 177.996 175.800 -0.068 0.000 1.085 246 F CA 0.583 58.535 58.000 -0.080 0.000 1.326 246 F CB -0.577 38.383 39.000 -0.066 0.000 1.027 246 F HN 0.057 nan 8.300 nan 0.000 0.497 247 I N -2.569 118.073 120.570 0.120 0.000 3.812 247 I HA 0.137 4.310 4.170 0.004 0.000 0.320 247 I C 0.616 176.763 176.117 0.050 0.000 1.276 247 I CA 0.041 61.395 61.300 0.088 0.000 1.164 247 I CB -0.510 37.546 38.000 0.093 0.000 1.009 247 I HN -0.180 nan 8.210 nan 0.000 0.431 248 L N 0.000 121.242 121.223 0.032 0.000 2.949 248 L HA 0.000 4.342 4.340 0.004 0.000 0.249 248 L CA 0.000 54.850 54.840 0.017 0.000 0.813 248 L CB 0.000 42.062 42.059 0.006 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502