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 3eb0_1_C DATA FIRST_RESID 7 DATA SEQUENCE KKYSLGKTLG TXXFGIVCEV FDIESGKRFA LKKVLQDPRY KNRELDIMKV DATA SEQUENCE LDHVNIIKLV DYFYTTXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXNKYLNVI MEYVPDTLHK VLKSFIRSGR SIPMNLISIY IYQLFRAVGF DATA SEQUENCE IHSLGICHRD IKPQNLLVNS KDNTLKLCDF GSAKKLIPSE PSVAXICSRF DATA SEQUENCE YRAPELMLGA TEYTPSIDLW SIGCVFGELI LGKPLFSGET SIDQLVRIIQ DATA SEQUENCE IMGTPTKEQM IRMNPHYXXV RFPTLKAKDW RKILPEGTPS LAIDLLEQIL DATA SEQUENCE RYEPDLRINP YEAMAHPFFD HLRNSXXXXX XXXXXXXXXX XXNIPQLFNF DATA SEQUENCE SPYELSIIPG NVLNRILPK 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.549 176.600 -0.085 0.000 0.988 7 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 7 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 8 K N 0.164 120.447 120.400 -0.196 0.000 2.283 8 K HA 0.063 4.273 4.320 -0.184 0.000 0.202 8 K C -0.223 176.053 176.600 -0.540 0.000 1.048 8 K CA 1.284 57.339 56.287 -0.388 0.000 0.948 8 K CB -0.216 31.962 32.500 -0.536 0.000 0.742 8 K HN 0.527 nan 8.250 nan 0.000 0.458 9 Y N 0.921 121.231 120.300 0.017 0.000 2.328 9 Y HA 0.306 4.745 4.550 -0.184 0.000 0.333 9 Y C -0.382 175.581 175.900 0.106 0.000 0.958 9 Y CA -1.169 56.986 58.100 0.092 0.000 1.167 9 Y CB 1.654 40.191 38.460 0.128 0.000 1.151 9 Y HN -0.047 nan 8.280 nan 0.000 0.470 10 S N 3.207 119.066 115.700 0.266 0.000 2.525 10 S HA 0.511 4.870 4.470 -0.184 0.000 0.278 10 S C -0.640 174.129 174.600 0.282 0.000 1.234 10 S CA -0.806 57.539 58.200 0.241 0.000 1.058 10 S CB 1.444 64.773 63.200 0.215 0.000 0.983 10 S HN 0.537 nan 8.310 nan 0.000 0.495 11 L N 2.986 124.327 121.223 0.197 0.000 2.380 11 L HA 0.656 4.885 4.340 -0.184 0.000 0.273 11 L C 0.611 177.583 176.870 0.169 0.000 1.138 11 L CA 0.759 55.680 54.840 0.135 0.000 0.832 11 L CB 0.488 42.601 42.059 0.090 0.000 1.124 11 L HN 1.004 nan 8.230 nan 0.000 0.454 12 G N 3.176 112.020 108.800 0.074 0.000 3.209 12 G HA2 0.342 4.192 3.960 -0.184 0.000 0.236 12 G HA3 0.342 4.192 3.960 -0.184 0.000 0.236 12 G C -0.870 174.049 174.900 0.032 0.000 1.329 12 G CA -0.936 44.226 45.100 0.103 0.000 1.015 12 G HN 0.521 nan 8.290 nan 0.000 0.571 13 K N 0.678 121.097 120.400 0.032 0.000 2.550 13 K HA 0.082 4.292 4.320 -0.184 0.000 0.280 13 K C 0.093 176.695 176.600 0.004 0.000 0.987 13 K CA 0.538 56.840 56.287 0.024 0.000 1.048 13 K CB 0.134 32.653 32.500 0.031 0.000 0.879 13 K HN 0.312 nan 8.250 nan 0.000 0.491 14 T N 3.595 118.156 114.554 0.011 0.000 2.916 14 T HA 0.074 4.313 4.350 -0.184 0.000 0.303 14 T C 1.457 176.167 174.700 0.017 0.000 1.025 14 T CA -0.084 62.020 62.100 0.007 0.000 1.142 14 T CB 0.415 69.287 68.868 0.007 0.000 0.947 14 T HN 0.425 nan 8.240 nan 0.000 0.544 15 L N 1.578 122.812 121.223 0.018 0.000 2.537 15 L HA 0.447 4.677 4.340 -0.184 0.000 0.224 15 L C 1.225 178.109 176.870 0.024 0.000 1.065 15 L CA -0.156 54.703 54.840 0.033 0.000 0.860 15 L CB 0.255 42.345 42.059 0.052 0.000 1.086 15 L HN 0.811 nan 8.230 nan 0.000 0.482 16 G N -0.169 108.639 108.800 0.013 0.000 2.404 16 G HA2 0.367 4.217 3.960 -0.184 0.000 0.298 16 G HA3 0.367 4.217 3.960 -0.184 0.000 0.298 16 G C -0.854 174.047 174.900 0.002 0.000 1.577 16 G CA -0.125 44.979 45.100 0.007 0.000 0.847 16 G HN -0.096 nan 8.290 nan 0.000 0.598 21 G N 0.339 109.244 108.800 0.176 0.000 2.604 21 G HA2 0.570 4.420 3.960 -0.184 0.000 0.242 21 G HA3 0.570 4.420 3.960 -0.184 0.000 0.242 21 G C -2.044 172.884 174.900 0.047 0.000 1.208 21 G CA -0.396 44.778 45.100 0.123 0.000 0.912 21 G HN 0.030 nan 8.290 nan 0.000 0.502 22 I N -0.647 119.930 120.570 0.012 0.000 2.969 22 I HA 0.702 4.761 4.170 -0.184 0.000 0.307 22 I C -1.314 174.791 176.117 -0.019 0.000 1.149 22 I CA -1.151 60.143 61.300 -0.010 0.000 1.008 22 I CB 2.488 40.471 38.000 -0.030 0.000 1.232 22 I HN 0.340 nan 8.210 nan 0.000 0.435 23 V N 4.839 124.745 119.914 -0.013 0.000 2.525 23 V HA 0.470 4.480 4.120 -0.184 0.000 0.299 23 V C -0.702 175.385 176.094 -0.011 0.000 1.034 23 V CA -0.478 61.815 62.300 -0.011 0.000 0.863 23 V CB 1.205 33.032 31.823 0.007 0.000 0.999 23 V HN 0.807 nan 8.190 nan 0.000 0.423 24 C N 2.822 122.105 119.300 -0.028 0.000 2.771 24 C HA 0.584 4.934 4.460 -0.184 0.000 0.333 24 C C 0.125 175.071 174.990 -0.074 0.000 1.267 24 C CA -0.903 58.090 59.018 -0.042 0.000 1.721 24 C CB 2.018 29.727 27.740 -0.051 0.000 2.222 24 C HN 0.864 nan 8.230 nan 0.000 0.485 25 E N 0.866 120.986 120.200 -0.134 0.000 2.227 25 E HA 0.546 4.785 4.350 -0.184 0.000 0.282 25 E C -0.718 175.640 176.600 -0.403 0.000 1.015 25 E CA -0.164 56.044 56.400 -0.319 0.000 0.823 25 E CB 1.342 30.799 29.700 -0.406 0.000 1.081 25 E HN 0.552 nan 8.360 nan 0.000 0.396 26 V N -0.030 119.602 119.914 -0.470 0.000 3.040 26 V HA 0.648 4.657 4.120 -0.184 0.000 0.312 26 V C -0.981 174.799 176.094 -0.523 0.000 1.115 26 V CA -1.062 61.025 62.300 -0.354 0.000 0.998 26 V CB 1.287 33.098 31.823 -0.020 0.000 1.042 26 V HN 0.436 nan 8.190 nan 0.000 0.433 27 F N 0.662 120.724 119.950 0.186 0.000 2.493 27 F HA 0.474 4.891 4.527 -0.184 0.000 0.329 27 F C 0.301 176.234 175.800 0.222 0.000 1.126 27 F CA -0.612 57.484 58.000 0.159 0.000 0.937 27 F CB 1.437 40.465 39.000 0.046 0.000 1.146 27 F HN 0.640 nan 8.300 nan 0.000 0.442 28 D N 3.947 124.592 120.400 0.409 0.000 2.363 28 D HA 0.012 4.541 4.640 -0.184 0.000 0.263 28 D C 1.350 177.696 176.300 0.076 0.000 1.258 28 D CA 0.231 54.336 54.000 0.175 0.000 0.907 28 D CB 0.688 41.684 40.800 0.327 0.000 1.107 28 D HN 0.371 nan 8.370 nan 0.000 0.495 29 I N 3.926 124.472 120.570 -0.039 0.000 2.399 29 I HA -0.272 3.787 4.170 -0.184 0.000 0.254 29 I C 2.390 178.490 176.117 -0.029 0.000 1.146 29 I CA 1.461 62.743 61.300 -0.029 0.000 1.412 29 I CB -1.361 36.595 38.000 -0.072 0.000 1.076 29 I HN 0.635 nan 8.210 nan 0.000 0.432 30 E N 0.262 120.438 120.200 -0.039 0.000 2.099 30 E HA -0.097 4.143 4.350 -0.184 0.000 0.191 30 E C 2.177 178.783 176.600 0.009 0.000 0.962 30 E CA 1.044 57.430 56.400 -0.023 0.000 0.826 30 E CB -0.660 29.016 29.700 -0.039 0.000 0.788 30 E HN 0.596 nan 8.360 nan 0.000 0.461 31 S N -1.998 113.727 115.700 0.042 0.000 2.501 31 S HA 0.382 4.742 4.470 -0.184 0.000 0.220 31 S C 2.173 176.806 174.600 0.055 0.000 0.997 31 S CA 1.223 59.460 58.200 0.061 0.000 0.919 31 S CB 0.413 63.678 63.200 0.109 0.000 0.778 31 S HN 1.649 nan 8.310 nan 0.000 0.523 32 G N 1.325 110.164 108.800 0.065 0.000 2.234 32 G HA2 -0.272 3.578 3.960 -0.184 0.000 0.260 32 G HA3 -0.272 3.578 3.960 -0.184 0.000 0.260 32 G C 0.099 175.052 174.900 0.089 0.000 0.987 32 G CA 0.373 45.507 45.100 0.058 0.000 0.625 32 G HN 0.585 nan 8.290 nan 0.000 0.532 33 K N 0.307 120.750 120.400 0.072 0.000 2.219 33 K HA 0.391 4.601 4.320 -0.184 0.000 0.258 33 K C 0.623 177.135 176.600 -0.147 0.000 1.008 33 K CA -0.350 55.884 56.287 -0.088 0.000 0.928 33 K CB 0.724 33.092 32.500 -0.221 0.000 0.983 33 K HN 0.344 nan 8.250 nan 0.000 0.484 34 R N 2.126 122.411 120.500 -0.358 0.000 2.294 34 R HA 0.325 4.554 4.340 -0.184 0.000 0.319 34 R C -1.269 174.611 176.300 -0.700 0.000 0.984 34 R CA -0.254 55.588 56.100 -0.430 0.000 0.861 34 R CB 0.442 30.534 30.300 -0.347 0.000 1.104 34 R HN 0.350 nan 8.270 nan 0.000 0.451 35 F N 1.493 121.336 119.950 -0.178 0.000 2.654 35 F HA 0.665 5.082 4.527 -0.184 0.000 0.334 35 F C -0.077 175.642 175.800 -0.135 0.000 1.078 35 F CA -1.045 56.918 58.000 -0.062 0.000 0.986 35 F CB 1.830 40.835 39.000 0.009 0.000 1.362 35 F HN 0.582 nan 8.300 nan 0.000 0.498 36 A N 1.482 124.437 122.820 0.225 0.000 2.276 36 A HA 0.691 4.901 4.320 -0.184 0.000 0.316 36 A C -1.547 176.042 177.584 0.008 0.000 1.229 36 A CA -0.504 51.596 52.037 0.105 0.000 0.851 36 A CB 0.811 19.920 19.000 0.182 0.000 1.165 36 A HN 0.656 nan 8.150 nan 0.000 0.513 37 L N 2.038 123.225 121.223 -0.059 0.000 2.282 37 L HA 0.626 4.855 4.340 -0.184 0.000 0.288 37 L C -0.101 176.717 176.870 -0.086 0.000 1.033 37 L CA -0.152 54.617 54.840 -0.119 0.000 0.807 37 L CB 1.194 43.162 42.059 -0.151 0.000 1.209 37 L HN 0.618 nan 8.230 nan 0.000 0.423 38 K N 4.793 125.134 120.400 -0.099 0.000 2.425 38 K HA 0.366 4.576 4.320 -0.184 0.000 0.259 38 K C -0.982 175.554 176.600 -0.106 0.000 0.978 38 K CA -0.572 55.672 56.287 -0.073 0.000 0.883 38 K CB 0.773 33.249 32.500 -0.039 0.000 1.110 38 K HN 0.671 nan 8.250 nan 0.000 0.436 39 K N 4.295 124.640 120.400 -0.093 0.000 2.263 39 K HA 0.247 4.457 4.320 -0.184 0.000 0.272 39 K C -0.892 175.708 176.600 0.000 0.000 1.033 39 K CA -0.754 55.472 56.287 -0.102 0.000 0.884 39 K CB 1.068 33.467 32.500 -0.170 0.000 1.107 39 K HN 0.425 nan 8.250 nan 0.000 0.460 40 V N 2.490 122.437 119.914 0.056 0.000 2.604 40 V HA 0.471 4.481 4.120 -0.184 0.000 0.305 40 V C -0.553 175.668 176.094 0.211 0.000 1.043 40 V CA -1.346 61.039 62.300 0.142 0.000 0.888 40 V CB 1.406 33.281 31.823 0.086 0.000 0.995 40 V HN 0.649 nan 8.190 nan 0.000 0.429 41 L N 3.716 125.074 121.223 0.225 0.000 2.499 41 L HA 0.576 4.806 4.340 -0.184 0.000 0.273 41 L C -0.069 176.682 176.870 -0.198 0.000 1.195 41 L CA 1.203 56.010 54.840 -0.055 0.000 0.882 41 L CB 0.550 42.566 42.059 -0.072 0.000 1.133 41 L HN 1.121 nan 8.230 nan 0.000 0.483 42 Q N 2.948 122.627 119.800 -0.201 0.000 2.403 42 Q HA 0.296 4.526 4.340 -0.184 0.000 0.267 42 Q C -1.822 174.139 176.000 -0.066 0.000 0.991 42 Q CA -0.556 55.176 55.803 -0.117 0.000 0.906 42 Q CB 1.273 30.000 28.738 -0.017 0.000 1.422 42 Q HN 0.590 nan 8.270 nan 0.000 0.400 43 D N 4.222 124.600 120.400 -0.037 0.000 2.280 43 D HA 0.363 4.892 4.640 -0.184 0.000 0.243 43 D C -1.835 174.505 176.300 0.066 0.000 1.129 43 D CA -2.078 51.930 54.000 0.013 0.000 0.848 43 D CB 1.739 42.567 40.800 0.046 0.000 1.107 43 D HN 0.409 nan 8.370 nan 0.000 0.471 44 P HA -0.037 nan 4.420 nan 0.000 0.236 44 P C 1.082 178.358 177.300 -0.041 0.000 1.172 44 P CA 0.750 63.829 63.100 -0.035 0.000 0.759 44 P CB 0.152 31.749 31.700 -0.172 0.000 0.843 45 R N -0.644 119.851 120.500 -0.008 0.000 2.056 45 R HA -0.069 4.160 4.340 -0.184 0.000 0.227 45 R C 1.057 177.297 176.300 -0.099 0.000 1.149 45 R CA 1.222 57.282 56.100 -0.067 0.000 0.937 45 R CB -1.956 28.308 30.300 -0.060 0.000 0.835 45 R HN 0.192 nan 8.270 nan 0.000 0.430 46 Y N 1.135 121.419 120.300 -0.025 0.000 2.299 46 Y HA 0.226 4.665 4.550 -0.185 0.000 0.335 46 Y C 1.095 176.994 175.900 -0.001 0.000 1.287 46 Y CA -0.418 57.672 58.100 -0.017 0.000 1.424 46 Y CB 0.994 39.440 38.460 -0.025 0.000 1.326 46 Y HN 0.151 nan 8.280 nan 0.000 0.567 47 K N 0.992 121.497 120.400 0.175 0.000 2.168 47 K HA 0.077 4.287 4.320 -0.184 0.000 0.258 47 K C -0.237 176.421 176.600 0.096 0.000 1.010 47 K CA -0.839 55.513 56.287 0.107 0.000 0.929 47 K CB 0.414 32.957 32.500 0.073 0.000 0.998 47 K HN 0.645 nan 8.250 nan 0.000 0.479 48 N N 1.158 119.888 118.700 0.050 0.000 2.469 48 N HA 0.093 4.723 4.740 -0.184 0.000 0.253 48 N C 1.068 176.575 175.510 -0.005 0.000 0.970 48 N CA -0.190 52.868 53.050 0.014 0.000 0.940 48 N CB 0.855 39.333 38.487 -0.015 0.000 1.128 48 N HN 0.597 nan 8.380 nan 0.000 0.503 49 R N 3.105 123.610 120.500 0.009 0.000 2.096 49 R HA -0.210 4.019 4.340 -0.184 0.000 0.240 49 R C 1.502 177.804 176.300 0.004 0.000 1.139 49 R CA 1.871 57.978 56.100 0.011 0.000 0.952 49 R CB -0.047 30.266 30.300 0.021 0.000 0.854 49 R HN 0.727 nan 8.270 nan 0.000 0.436 50 E N 0.132 120.335 120.200 0.006 0.000 2.058 50 E HA -0.233 4.006 4.350 -0.184 0.000 0.194 50 E C 2.103 178.683 176.600 -0.033 0.000 0.997 50 E CA 1.364 57.773 56.400 0.015 0.000 0.801 50 E CB -0.147 29.570 29.700 0.027 0.000 0.746 50 E HN 0.305 nan 8.360 nan 0.000 0.450 51 L N 1.759 122.929 121.223 -0.087 0.000 1.989 51 L HA -0.229 4.001 4.340 -0.184 0.000 0.211 51 L C 1.737 178.511 176.870 -0.160 0.000 1.071 51 L CA 2.229 56.962 54.840 -0.179 0.000 0.749 51 L CB -0.564 41.322 42.059 -0.288 0.000 0.890 51 L HN 0.125 nan 8.230 nan 0.000 0.431 52 D N -0.322 120.012 120.400 -0.109 0.000 2.149 52 D HA -0.245 4.285 4.640 -0.184 0.000 0.194 52 D C 2.287 178.552 176.300 -0.058 0.000 1.001 52 D CA 2.064 56.020 54.000 -0.073 0.000 0.849 52 D CB -0.183 40.596 40.800 -0.035 0.000 0.939 52 D HN 0.470 nan 8.370 nan 0.000 0.449 53 I N 0.152 120.694 120.570 -0.047 0.000 2.193 53 I HA -0.236 3.824 4.170 -0.184 0.000 0.240 53 I C 2.371 178.412 176.117 -0.126 0.000 1.084 53 I CA 0.477 61.742 61.300 -0.058 0.000 1.365 53 I CB -0.133 37.864 38.000 -0.006 0.000 1.064 53 I HN -0.070 nan 8.210 nan 0.000 0.410 54 M N 0.789 120.308 119.600 -0.135 0.000 2.204 54 M HA -0.341 4.028 4.480 -0.184 0.000 0.255 54 M C 2.192 178.426 176.300 -0.111 0.000 1.073 54 M CA 1.943 57.152 55.300 -0.152 0.000 1.084 54 M CB -1.318 31.218 32.600 -0.105 0.000 1.289 54 M HN 0.120 nan 8.290 nan 0.000 0.419 55 K N -1.080 119.266 120.400 -0.090 0.000 2.366 55 K HA -0.148 4.061 4.320 -0.184 0.000 0.202 55 K C 1.769 178.353 176.600 -0.026 0.000 1.045 55 K CA 0.967 57.224 56.287 -0.050 0.000 0.934 55 K CB -0.117 32.350 32.500 -0.054 0.000 0.746 55 K HN 0.194 nan 8.250 nan 0.000 0.470 56 V N 0.692 120.583 119.914 -0.039 0.000 3.645 56 V HA 0.077 4.087 4.120 -0.184 0.000 0.275 56 V C 0.066 176.186 176.094 0.043 0.000 1.356 56 V CA 0.031 62.322 62.300 -0.014 0.000 1.051 56 V CB 0.247 32.049 31.823 -0.034 0.000 0.828 56 V HN 0.145 nan 8.190 nan 0.000 0.441 57 L N 1.861 123.092 121.223 0.013 0.000 2.334 57 L HA 0.403 4.632 4.340 -0.184 0.000 0.286 57 L C -0.448 176.431 176.870 0.016 0.000 1.108 57 L CA 0.067 54.952 54.840 0.075 0.000 0.875 57 L CB 0.110 42.093 42.059 -0.128 0.000 1.246 57 L HN 0.089 nan 8.230 nan 0.000 0.439 58 D N 2.847 123.275 120.400 0.046 0.000 2.432 58 D HA 0.230 4.760 4.640 -0.184 0.000 0.265 58 D C -0.824 175.316 176.300 -0.267 0.000 1.160 58 D CA -0.100 53.868 54.000 -0.053 0.000 0.911 58 D CB 0.422 41.238 40.800 0.027 0.000 1.052 58 D HN 0.401 nan 8.370 nan 0.000 0.508 59 H N 2.810 121.591 119.070 -0.483 0.000 2.974 59 H HA 0.169 4.614 4.556 -0.183 0.000 0.366 59 H C 0.034 175.199 175.328 -0.272 0.000 1.155 59 H CA -0.648 55.054 56.048 -0.577 0.000 1.186 59 H CB 2.213 31.255 29.762 -1.200 0.000 1.799 59 H HN 0.085 nan 8.280 nan 0.000 0.541 60 V N 3.925 123.422 119.914 -0.695 0.000 2.594 60 V HA -0.214 3.795 4.120 -0.184 0.000 0.253 60 V C 0.607 176.614 176.094 -0.146 0.000 1.069 60 V CA 2.374 64.455 62.300 -0.366 0.000 1.082 60 V CB -0.348 31.250 31.823 -0.376 0.000 0.680 60 V HN 0.647 nan 8.190 nan 0.000 0.469 61 N N -0.555 118.171 118.700 0.043 0.000 2.279 61 N HA 0.397 5.026 4.740 -0.184 0.000 0.226 61 N C -0.521 175.074 175.510 0.143 0.000 1.126 61 N CA -0.001 53.135 53.050 0.143 0.000 0.846 61 N CB 0.459 39.072 38.487 0.209 0.000 1.050 61 N HN 0.406 nan 8.380 nan 0.000 0.502 62 I N 0.136 120.771 120.570 0.110 0.000 2.730 62 I HA 0.317 4.376 4.170 -0.184 0.000 0.298 62 I C -0.623 175.527 176.117 0.056 0.000 1.089 62 I CA -1.225 60.131 61.300 0.093 0.000 1.041 62 I CB 2.220 40.257 38.000 0.061 0.000 1.235 62 I HN -0.137 nan 8.210 nan 0.000 0.423 63 I N 5.020 125.648 120.570 0.097 0.000 2.533 63 I HA 0.043 4.102 4.170 -0.184 0.000 0.284 63 I C 0.247 176.392 176.117 0.047 0.000 1.109 63 I CA 0.473 61.821 61.300 0.080 0.000 1.412 63 I CB 0.069 38.139 38.000 0.117 0.000 1.396 63 I HN 0.407 nan 8.210 nan 0.000 0.543 64 K N 6.025 126.453 120.400 0.047 0.000 2.174 64 K HA 0.361 4.570 4.320 -0.184 0.000 0.275 64 K C -0.773 175.852 176.600 0.042 0.000 1.015 64 K CA -0.813 55.493 56.287 0.031 0.000 0.933 64 K CB 1.045 33.569 32.500 0.040 0.000 1.025 64 K HN 0.438 nan 8.250 nan 0.000 0.463 65 L N 3.766 124.999 121.223 0.018 0.000 2.380 65 L HA 0.062 4.291 4.340 -0.184 0.000 0.273 65 L C 0.132 177.015 176.870 0.022 0.000 1.138 65 L CA 0.543 55.395 54.840 0.020 0.000 0.832 65 L CB 1.192 43.260 42.059 0.015 0.000 1.124 65 L HN 0.579 nan 8.230 nan 0.000 0.454 66 V N 2.228 122.132 119.914 -0.017 0.000 3.250 66 V HA 0.378 4.388 4.120 -0.184 0.000 0.240 66 V C -0.143 175.912 176.094 -0.064 0.000 1.275 66 V CA 0.427 62.674 62.300 -0.089 0.000 1.206 66 V CB 0.418 32.046 31.823 -0.324 0.000 0.976 66 V HN 0.894 nan 8.190 nan 0.000 0.467 67 D N -1.235 119.153 120.400 -0.020 0.000 2.648 67 D HA 0.390 4.919 4.640 -0.184 0.000 0.244 67 D C -1.949 174.444 176.300 0.155 0.000 1.244 67 D CA -0.237 53.787 54.000 0.041 0.000 0.772 67 D CB 2.467 43.299 40.800 0.055 0.000 1.379 67 D HN 0.186 nan 8.370 nan 0.000 0.428 68 Y N -0.201 120.140 120.300 0.067 0.000 2.558 68 Y HA 0.715 5.155 4.550 -0.183 0.000 0.333 68 Y C -1.559 174.418 175.900 0.129 0.000 1.125 68 Y CA -1.317 56.765 58.100 -0.029 0.000 1.039 68 Y CB 0.960 39.340 38.460 -0.133 0.000 1.331 68 Y HN 0.323 nan 8.280 nan 0.000 0.456 69 F N -0.673 119.245 119.950 -0.054 0.000 2.817 69 F HA 0.793 5.210 4.527 -0.183 0.000 0.317 69 F C -2.251 173.459 175.800 -0.150 0.000 1.168 69 F CA -2.045 55.928 58.000 -0.045 0.000 0.911 69 F CB 1.134 40.151 39.000 0.029 0.000 1.337 69 F HN 0.503 nan 8.300 nan 0.000 0.464 70 Y N -0.270 120.183 120.300 0.256 0.000 2.528 70 Y HA 0.768 5.207 4.550 -0.185 0.000 0.335 70 Y C 0.422 176.463 175.900 0.234 0.000 1.093 70 Y CA -0.763 57.426 58.100 0.149 0.000 1.134 70 Y CB 2.269 40.803 38.460 0.124 0.000 1.253 70 Y HN 0.917 nan 8.280 nan 0.000 0.478 71 T N -0.276 114.475 114.554 0.328 0.000 2.711 71 T HA 0.683 4.922 4.350 -0.184 0.000 0.302 71 T C -1.142 173.733 174.700 0.291 0.000 1.373 71 T CA -0.446 61.835 62.100 0.301 0.000 1.000 71 T CB 1.699 70.737 68.868 0.283 0.000 1.483 71 T HN 0.690 nan 8.240 nan 0.000 0.499 111 K N 1.308 121.476 120.400 -0.387 0.000 2.244 111 K HA 0.764 4.973 4.320 -0.184 0.000 0.260 111 K C -1.378 175.000 176.600 -0.369 0.000 0.951 111 K CA -0.424 55.723 56.287 -0.233 0.000 0.826 111 K CB 1.091 33.547 32.500 -0.073 0.000 1.108 111 K HN 0.467 nan 8.250 nan 0.000 0.433 112 Y N 0.478 120.814 120.300 0.060 0.000 2.446 112 Y HA 0.571 5.011 4.550 -0.184 0.000 0.345 112 Y C -0.172 175.696 175.900 -0.053 0.000 0.984 112 Y CA -1.370 56.731 58.100 0.000 0.000 1.058 112 Y CB 2.260 40.706 38.460 -0.024 0.000 1.220 112 Y HN 0.589 nan 8.280 nan 0.000 0.455 113 L N 4.167 125.398 121.223 0.013 0.000 2.289 113 L HA 0.485 4.714 4.340 -0.184 0.000 0.285 113 L C -0.877 175.812 176.870 -0.303 0.000 1.049 113 L CA -0.263 54.410 54.840 -0.278 0.000 0.804 113 L CB 0.577 42.476 42.059 -0.267 0.000 1.195 113 L HN 0.597 nan 8.230 nan 0.000 0.428 114 N N 4.986 123.358 118.700 -0.547 0.000 2.511 114 N HA 0.280 4.909 4.740 -0.184 0.000 0.249 114 N C -1.330 173.868 175.510 -0.521 0.000 0.971 114 N CA -0.411 52.254 53.050 -0.641 0.000 0.938 114 N CB 1.992 39.725 38.487 -1.256 0.000 1.131 114 N HN 0.343 nan 8.380 nan 0.000 0.505 115 V N 3.658 123.393 119.914 -0.298 0.000 2.364 115 V HA 0.325 4.335 4.120 -0.184 0.000 0.272 115 V C 0.299 176.295 176.094 -0.163 0.000 1.036 115 V CA -0.611 61.584 62.300 -0.175 0.000 0.880 115 V CB 0.818 32.568 31.823 -0.122 0.000 0.991 115 V HN 0.458 nan 8.190 nan 0.000 0.460 116 I N 6.576 127.055 120.570 -0.151 0.000 2.315 116 I HA 0.508 4.567 4.170 -0.184 0.000 0.291 116 I C 0.189 176.243 176.117 -0.105 0.000 1.006 116 I CA 0.417 61.596 61.300 -0.203 0.000 1.265 116 I CB 1.212 38.983 38.000 -0.382 0.000 1.387 116 I HN 0.550 nan 8.210 nan 0.000 0.475 117 M N 3.862 123.456 119.600 -0.010 0.000 2.658 117 M HA 0.388 4.757 4.480 -0.184 0.000 0.295 117 M C -0.092 176.363 176.300 0.259 0.000 1.248 117 M CA -0.898 54.451 55.300 0.081 0.000 0.843 117 M CB 1.879 34.526 32.600 0.079 0.000 1.749 117 M HN 0.435 nan 8.290 nan 0.000 0.464 118 E N 1.062 121.418 120.200 0.259 0.000 2.568 118 E HA -0.107 4.133 4.350 -0.184 0.000 0.262 118 E C -1.851 174.906 176.600 0.262 0.000 0.961 118 E CA 0.536 57.119 56.400 0.305 0.000 0.945 118 E CB 0.575 30.379 29.700 0.172 0.000 0.924 118 E HN 0.487 nan 8.360 nan 0.000 0.467 119 Y N 3.776 124.128 120.300 0.087 0.000 2.409 119 Y HA 0.503 4.942 4.550 -0.184 0.000 0.339 119 Y C -1.279 174.618 175.900 -0.006 0.000 1.033 119 Y CA -0.757 57.353 58.100 0.016 0.000 1.094 119 Y CB 1.334 39.769 38.460 -0.042 0.000 1.210 119 Y HN 0.247 nan 8.280 nan 0.000 0.456 120 V N 7.897 127.335 119.914 -0.793 0.000 2.686 120 V HA 0.324 4.334 4.120 -0.184 0.000 0.306 120 V C -1.945 173.565 176.094 -0.973 0.000 1.065 120 V CA -1.489 60.428 62.300 -0.638 0.000 0.894 120 V CB 2.197 33.847 31.823 -0.289 0.000 1.004 120 V HN 0.789 nan 8.190 nan 0.000 0.424 121 P HA 0.143 nan 4.420 nan 0.000 0.241 121 P C -0.204 177.005 177.300 -0.151 0.000 1.191 121 P CA 0.709 63.612 63.100 -0.327 0.000 0.771 121 P CB 0.693 32.374 31.700 -0.031 0.000 0.929 122 D N -0.829 119.472 120.400 -0.166 0.000 2.602 122 D HA 0.298 4.828 4.640 -0.184 0.000 0.236 122 D C -0.795 175.441 176.300 -0.107 0.000 1.209 122 D CA -0.171 53.773 54.000 -0.093 0.000 0.831 122 D CB 2.219 42.984 40.800 -0.058 0.000 1.478 122 D HN -0.147 nan 8.370 nan 0.000 0.438 123 T N -0.510 114.003 114.554 -0.069 0.000 2.888 123 T HA 0.298 4.538 4.350 -0.184 0.000 0.284 123 T C 1.122 175.775 174.700 -0.079 0.000 1.017 123 T CA -0.696 61.361 62.100 -0.070 0.000 1.022 123 T CB 1.302 70.162 68.868 -0.014 0.000 1.013 123 T HN 0.211 nan 8.240 nan 0.000 0.465 124 L N 1.224 122.365 121.223 -0.136 0.000 2.261 124 L HA -0.017 4.213 4.340 -0.184 0.000 0.216 124 L C 2.277 179.122 176.870 -0.041 0.000 1.114 124 L CA 2.004 56.743 54.840 -0.168 0.000 0.777 124 L CB -1.291 40.621 42.059 -0.245 0.000 0.910 124 L HN 1.018 nan 8.230 nan 0.000 0.440 125 H N -0.283 118.734 119.070 -0.090 0.000 2.321 125 H HA -0.146 4.300 4.556 -0.184 0.000 0.300 125 H C 2.197 177.512 175.328 -0.022 0.000 1.087 125 H CA 2.223 58.243 56.048 -0.047 0.000 1.319 125 H CB 0.112 29.852 29.762 -0.037 0.000 1.379 125 H HN 0.301 nan 8.280 nan 0.000 0.501 126 K N -0.595 119.777 120.400 -0.046 0.000 2.097 126 K HA -0.061 4.148 4.320 -0.184 0.000 0.205 126 K C 2.262 178.823 176.600 -0.065 0.000 1.050 126 K CA 1.058 57.292 56.287 -0.087 0.000 0.938 126 K CB 0.046 32.536 32.500 -0.018 0.000 0.718 126 K HN 0.103 nan 8.250 nan 0.000 0.442 127 V N 1.611 121.515 119.914 -0.017 0.000 2.295 127 V HA -0.239 3.771 4.120 -0.184 0.000 0.246 127 V C 2.141 178.340 176.094 0.175 0.000 1.049 127 V CA 1.565 63.912 62.300 0.079 0.000 1.024 127 V CB -0.346 31.547 31.823 0.117 0.000 0.648 127 V HN 0.283 nan 8.190 nan 0.000 0.447 128 L N 0.278 121.554 121.223 0.090 0.000 2.046 128 L HA -0.145 4.084 4.340 -0.184 0.000 0.208 128 L C 2.277 179.171 176.870 0.040 0.000 1.077 128 L CA 2.013 56.908 54.840 0.091 0.000 0.747 128 L CB -0.826 41.233 42.059 -0.000 0.000 0.896 128 L HN 0.177 nan 8.230 nan 0.000 0.432 129 K N -0.871 119.473 120.400 -0.094 0.000 2.283 129 K HA -0.047 4.162 4.320 -0.184 0.000 0.202 129 K C 1.977 178.544 176.600 -0.054 0.000 1.048 129 K CA 1.223 57.440 56.287 -0.117 0.000 0.948 129 K CB -0.030 32.329 32.500 -0.234 0.000 0.742 129 K HN 0.365 nan 8.250 nan 0.000 0.458 130 S N 0.141 115.814 115.700 -0.046 0.000 2.414 130 S HA -0.008 4.352 4.470 -0.184 0.000 0.227 130 S C 1.475 176.004 174.600 -0.119 0.000 1.022 130 S CA 0.708 58.846 58.200 -0.104 0.000 0.958 130 S CB -0.146 62.950 63.200 -0.172 0.000 0.797 130 S HN 0.173 nan 8.310 nan 0.000 0.493 131 F N 1.773 121.703 119.950 -0.033 0.000 2.146 131 F HA 0.035 4.452 4.527 -0.184 0.000 0.298 131 F C 1.986 177.769 175.800 -0.029 0.000 1.096 131 F CA 0.750 58.736 58.000 -0.022 0.000 1.275 131 F CB -0.515 38.479 39.000 -0.010 0.000 1.008 131 F HN 0.123 nan 8.300 nan 0.000 0.480 132 I N -0.472 120.184 120.570 0.143 0.000 2.163 132 I HA -0.332 3.728 4.170 -0.184 0.000 0.243 132 I C 2.567 178.698 176.117 0.023 0.000 1.085 132 I CA 1.266 62.601 61.300 0.058 0.000 1.347 132 I CB -0.370 37.639 38.000 0.015 0.000 1.044 132 I HN -0.026 nan 8.210 nan 0.000 0.408 133 R N 1.367 121.866 120.500 -0.003 0.000 2.083 133 R HA -0.188 4.042 4.340 -0.184 0.000 0.237 133 R C 2.445 178.730 176.300 -0.025 0.000 1.137 133 R CA 2.237 58.322 56.100 -0.024 0.000 0.951 133 R CB -0.715 29.558 30.300 -0.045 0.000 0.851 133 R HN 0.516 nan 8.270 nan 0.000 0.434 134 S N -1.888 113.790 115.700 -0.037 0.000 2.481 134 S HA 0.116 4.476 4.470 -0.184 0.000 0.231 134 S C 1.383 175.983 174.600 0.001 0.000 0.996 134 S CA 0.687 58.864 58.200 -0.039 0.000 0.942 134 S CB 0.082 63.227 63.200 -0.091 0.000 0.768 134 S HN 0.641 nan 8.310 nan 0.000 0.520 135 G N 0.201 109.018 108.800 0.028 0.000 2.144 135 G HA2 -0.170 3.680 3.960 -0.184 0.000 0.218 135 G HA3 -0.170 3.680 3.960 -0.184 0.000 0.218 135 G C 0.027 174.962 174.900 0.057 0.000 0.988 135 G CA -0.108 45.012 45.100 0.033 0.000 0.659 135 G HN 0.636 nan 8.290 nan 0.000 0.522 136 R N -0.344 120.223 120.500 0.112 0.000 2.912 136 R HA 0.793 5.022 4.340 -0.184 0.000 0.262 136 R C -0.186 176.207 176.300 0.155 0.000 1.057 136 R CA -0.298 55.882 56.100 0.133 0.000 0.981 136 R CB 1.238 31.640 30.300 0.170 0.000 1.201 136 R HN 0.132 nan 8.270 nan 0.000 0.484 137 S N 0.629 116.361 115.700 0.053 0.000 2.541 137 S HA 0.435 4.794 4.470 -0.184 0.000 0.283 137 S C 0.125 174.544 174.600 -0.303 0.000 1.196 137 S CA -0.663 57.491 58.200 -0.078 0.000 1.062 137 S CB 0.507 63.661 63.200 -0.077 0.000 1.009 137 S HN 0.330 nan 8.310 nan 0.000 0.502 138 I N 4.117 124.323 120.570 -0.608 0.000 2.741 138 I HA 0.047 4.107 4.170 -0.184 0.000 0.288 138 I C -2.085 173.766 176.117 -0.444 0.000 1.192 138 I CA -1.330 59.381 61.300 -0.981 0.000 1.426 138 I CB -0.193 37.397 38.000 -0.684 0.000 1.367 138 I HN 0.318 nan 8.210 nan 0.000 0.563 139 P HA -0.017 nan 4.420 nan 0.000 0.265 139 P C 0.481 177.699 177.300 -0.137 0.000 1.193 139 P CA -0.244 62.753 63.100 -0.172 0.000 0.765 139 P CB 0.572 32.201 31.700 -0.117 0.000 0.823 140 M N 3.833 123.390 119.600 -0.072 0.000 2.149 140 M HA -0.214 4.155 4.480 -0.184 0.000 0.261 140 M C 1.490 177.770 176.300 -0.035 0.000 1.064 140 M CA 1.927 57.233 55.300 0.010 0.000 1.102 140 M CB -1.236 31.393 32.600 0.048 0.000 1.369 140 M HN 0.266 nan 8.290 nan 0.000 0.408 141 N N -0.417 118.220 118.700 -0.104 0.000 2.104 141 N HA -0.160 4.469 4.740 -0.184 0.000 0.190 141 N C 1.410 176.826 175.510 -0.156 0.000 1.024 141 N CA 1.369 54.335 53.050 -0.141 0.000 0.853 141 N CB -0.295 38.108 38.487 -0.139 0.000 1.008 141 N HN 0.360 nan 8.380 nan 0.000 0.424 142 L N 0.578 121.685 121.223 -0.192 0.000 2.068 142 L HA 0.137 4.367 4.340 -0.184 0.000 0.204 142 L C 1.783 178.417 176.870 -0.394 0.000 1.076 142 L CA 1.196 55.829 54.840 -0.345 0.000 0.753 142 L CB -0.749 41.095 42.059 -0.359 0.000 0.910 142 L HN 0.221 nan 8.230 nan 0.000 0.439 143 I N -0.236 120.238 120.570 -0.159 0.000 2.145 143 I HA -0.421 3.639 4.170 -0.184 0.000 0.244 143 I C 2.681 178.883 176.117 0.142 0.000 1.075 143 I CA 1.865 63.201 61.300 0.059 0.000 1.332 143 I CB -0.591 37.531 38.000 0.204 0.000 1.033 143 I HN 0.533 nan 8.210 nan 0.000 0.410 144 S N 1.064 116.855 115.700 0.152 0.000 2.382 144 S HA -0.162 4.197 4.470 -0.184 0.000 0.228 144 S C 1.995 176.744 174.600 0.248 0.000 1.027 144 S CA 1.056 59.421 58.200 0.274 0.000 0.991 144 S CB -0.732 62.405 63.200 -0.105 0.000 0.823 144 S HN 0.423 nan 8.310 nan 0.000 0.469 145 I N 0.208 120.777 120.570 -0.002 0.000 2.179 145 I HA -0.167 3.893 4.170 -0.184 0.000 0.242 145 I C 2.430 178.579 176.117 0.052 0.000 1.088 145 I CA 1.583 62.842 61.300 -0.068 0.000 1.357 145 I CB -0.527 37.340 38.000 -0.222 0.000 1.051 145 I HN 0.250 nan 8.210 nan 0.000 0.409 146 Y N 0.260 120.591 120.300 0.051 0.000 2.145 146 Y HA -0.216 4.224 4.550 -0.184 0.000 0.286 146 Y C 2.490 178.397 175.900 0.011 0.000 1.145 146 Y CA 0.856 58.968 58.100 0.019 0.000 1.148 146 Y CB -0.721 37.739 38.460 0.000 0.000 0.981 146 Y HN 0.087 nan 8.280 nan 0.000 0.507 147 I N -1.391 119.296 120.570 0.195 0.000 2.353 147 I HA -0.280 3.779 4.170 -0.184 0.000 0.248 147 I C 2.254 178.413 176.117 0.070 0.000 1.119 147 I CA 1.068 62.382 61.300 0.023 0.000 1.417 147 I CB -1.415 36.488 38.000 -0.162 0.000 1.078 147 I HN 0.218 nan 8.210 nan 0.000 0.421 148 Y N 2.378 122.705 120.300 0.045 0.000 2.081 148 Y HA -0.322 4.118 4.550 -0.183 0.000 0.280 148 Y C 2.735 178.579 175.900 -0.093 0.000 1.163 148 Y CA 2.074 60.038 58.100 -0.227 0.000 1.135 148 Y CB -0.426 37.779 38.460 -0.424 0.000 0.970 148 Y HN 0.230 nan 8.280 nan 0.000 0.498 149 Q N -0.663 119.289 119.800 0.255 0.000 2.084 149 Q HA -0.196 4.034 4.340 -0.184 0.000 0.202 149 Q C 2.196 178.212 176.000 0.026 0.000 0.978 149 Q CA 1.547 57.450 55.803 0.167 0.000 0.844 149 Q CB -0.428 28.396 28.738 0.143 0.000 0.898 149 Q HN 0.504 nan 8.270 nan 0.000 0.426 150 L N 0.106 121.304 121.223 -0.041 0.000 1.989 150 L HA -0.193 4.036 4.340 -0.184 0.000 0.211 150 L C 1.913 178.673 176.870 -0.183 0.000 1.071 150 L CA 1.826 56.572 54.840 -0.156 0.000 0.749 150 L CB -0.801 41.101 42.059 -0.261 0.000 0.890 150 L HN 0.091 nan 8.230 nan 0.000 0.431 151 F N 0.297 120.125 119.950 -0.205 0.000 2.091 151 F HA -0.237 4.179 4.527 -0.185 0.000 0.299 151 F C 2.876 178.475 175.800 -0.334 0.000 1.103 151 F CA 1.979 59.805 58.000 -0.290 0.000 1.228 151 F CB -0.799 37.995 39.000 -0.342 0.000 0.984 151 F HN 0.162 nan 8.300 nan 0.000 0.477 152 R N 0.125 120.564 120.500 -0.102 0.000 2.083 152 R HA -0.184 4.046 4.340 -0.184 0.000 0.237 152 R C 2.372 178.623 176.300 -0.081 0.000 1.137 152 R CA 1.410 57.492 56.100 -0.030 0.000 0.951 152 R CB -0.547 29.819 30.300 0.110 0.000 0.851 152 R HN 0.262 nan 8.270 nan 0.000 0.434 153 A N 0.171 122.940 122.820 -0.085 0.000 1.865 153 A HA -0.152 4.058 4.320 -0.184 0.000 0.217 153 A C 2.292 179.823 177.584 -0.089 0.000 1.191 153 A CA 1.847 53.804 52.037 -0.133 0.000 0.623 153 A CB -0.814 18.171 19.000 -0.026 0.000 0.826 153 A HN 0.243 nan 8.150 nan 0.000 0.444 154 V N -0.003 119.826 119.914 -0.142 0.000 2.343 154 V HA -0.182 3.827 4.120 -0.184 0.000 0.247 154 V C 2.840 178.707 176.094 -0.377 0.000 1.051 154 V CA 1.929 64.062 62.300 -0.278 0.000 1.036 154 V CB -1.514 30.111 31.823 -0.331 0.000 0.654 154 V HN 0.663 nan 8.190 nan 0.000 0.451 155 G N -0.613 107.986 108.800 -0.334 0.000 2.547 155 G HA2 -0.387 3.463 3.960 -0.184 0.000 0.221 155 G HA3 -0.387 3.463 3.960 -0.184 0.000 0.221 155 G C 1.561 176.468 174.900 0.012 0.000 1.140 155 G CA 1.430 46.282 45.100 -0.413 0.000 0.760 155 G HN 0.534 nan 8.290 nan 0.000 0.583 156 F N 2.243 122.156 119.950 -0.062 0.000 2.113 156 F HA -0.010 4.407 4.527 -0.184 0.000 0.297 156 F C 2.567 178.434 175.800 0.112 0.000 1.103 156 F CA 1.631 59.672 58.000 0.067 0.000 1.248 156 F CB -0.209 38.677 39.000 -0.190 0.000 0.999 156 F HN 0.239 nan 8.300 nan 0.000 0.475 157 I N -1.850 118.827 120.570 0.179 0.000 2.315 157 I HA -0.218 3.841 4.170 -0.184 0.000 0.248 157 I C 2.101 178.331 176.117 0.188 0.000 1.117 157 I CA 1.723 63.115 61.300 0.153 0.000 1.404 157 I CB -1.351 36.847 38.000 0.331 0.000 1.071 157 I HN 0.171 nan 8.210 nan 0.000 0.419 158 H N 1.403 120.507 119.070 0.056 0.000 2.491 158 H HA -0.061 4.386 4.556 -0.182 0.000 0.290 158 H C 2.393 177.742 175.328 0.034 0.000 1.050 158 H CA 1.005 57.083 56.048 0.051 0.000 1.309 158 H CB 0.118 29.913 29.762 0.055 0.000 1.392 158 H HN 0.552 nan 8.280 nan 0.000 0.554 159 S N 0.520 116.305 115.700 0.142 0.000 2.607 159 S HA 0.009 4.368 4.470 -0.184 0.000 0.224 159 S C 1.449 176.084 174.600 0.058 0.000 0.969 159 S CA 0.350 58.616 58.200 0.109 0.000 0.927 159 S CB -0.121 63.168 63.200 0.148 0.000 0.772 159 S HN 0.331 nan 8.310 nan 0.000 0.533 160 L N 0.257 121.477 121.223 -0.005 0.000 2.858 160 L HA 0.445 4.675 4.340 -0.184 0.000 0.251 160 L C 1.613 178.485 176.870 0.004 0.000 1.149 160 L CA 0.186 55.005 54.840 -0.035 0.000 0.955 160 L CB 0.051 42.026 42.059 -0.140 0.000 1.289 160 L HN 0.480 nan 8.230 nan 0.000 0.542 161 G N 1.256 110.073 108.800 0.029 0.000 2.162 161 G HA2 -0.285 3.565 3.960 -0.184 0.000 0.260 161 G HA3 -0.285 3.565 3.960 -0.184 0.000 0.260 161 G C 0.169 175.088 174.900 0.031 0.000 0.976 161 G CA 0.019 45.127 45.100 0.013 0.000 0.655 161 G HN 0.291 nan 8.290 nan 0.000 0.533 162 I N 0.351 120.971 120.570 0.084 0.000 2.385 162 I HA 0.520 4.580 4.170 -0.184 0.000 0.294 162 I C 0.594 176.859 176.117 0.246 0.000 0.988 162 I CA -0.806 60.580 61.300 0.144 0.000 1.265 162 I CB 1.643 39.731 38.000 0.148 0.000 1.388 162 I HN 0.203 nan 8.210 nan 0.000 0.480 163 C N 5.993 125.429 119.300 0.226 0.000 2.455 163 C HA 0.349 4.699 4.460 -0.184 0.000 0.320 163 C C 1.462 176.618 174.990 0.276 0.000 1.226 163 C CA -0.386 58.787 59.018 0.259 0.000 1.569 163 C CB 1.058 28.896 27.740 0.163 0.000 2.200 163 C HN 0.912 nan 8.230 nan 0.000 0.491 164 H N 3.059 122.237 119.070 0.180 0.000 2.355 164 H HA 0.102 4.548 4.556 -0.184 0.000 0.303 164 H C 1.243 176.562 175.328 -0.016 0.000 1.061 164 H CA 1.971 58.021 56.048 0.005 0.000 1.368 164 H CB 0.153 29.829 29.762 -0.144 0.000 1.412 164 H HN 0.880 nan 8.280 nan 0.000 0.523 165 R N -0.568 120.021 120.500 0.149 0.000 3.840 165 R HA -0.182 4.048 4.340 -0.184 0.000 0.464 165 R C -0.472 175.874 176.300 0.077 0.000 0.986 165 R CA 1.253 57.396 56.100 0.071 0.000 1.305 165 R CB -1.709 28.598 30.300 0.011 0.000 1.950 165 R HN 0.386 nan 8.270 nan 0.000 0.526 166 D N 0.249 120.778 120.400 0.214 0.000 3.118 166 D HA 0.270 4.799 4.640 -0.184 0.000 0.352 166 D C -0.414 176.003 176.300 0.195 0.000 1.498 166 D CA -0.292 53.813 54.000 0.175 0.000 0.759 166 D CB 0.353 41.177 40.800 0.041 0.000 1.251 166 D HN 0.169 nan 8.370 nan 0.000 0.504 167 I N 2.243 122.856 120.570 0.072 0.000 2.598 167 I HA 0.098 4.157 4.170 -0.184 0.000 0.284 167 I C 0.484 176.406 176.117 -0.326 0.000 1.140 167 I CA 0.740 61.881 61.300 -0.265 0.000 1.420 167 I CB 0.216 38.048 38.000 -0.280 0.000 1.387 167 I HN 0.103 nan 8.210 nan 0.000 0.553 168 K N 5.427 125.574 120.400 -0.421 0.000 2.575 168 K HA 0.439 4.649 4.320 -0.184 0.000 0.279 168 K C -2.887 173.469 176.600 -0.407 0.000 0.969 168 K CA -1.559 54.329 56.287 -0.665 0.000 0.868 168 K CB 1.429 33.653 32.500 -0.461 0.000 1.457 168 K HN -0.072 nan 8.250 nan 0.000 0.426 169 P HA -0.164 nan 4.420 nan 0.000 0.218 169 P C 0.654 177.898 177.300 -0.093 0.000 1.148 169 P CA 1.301 64.307 63.100 -0.158 0.000 0.822 169 P CB 0.169 31.858 31.700 -0.019 0.000 0.784 170 Q N -1.020 118.705 119.800 -0.125 0.000 2.291 170 Q HA -0.103 4.126 4.340 -0.184 0.000 0.206 170 Q C 1.430 177.367 176.000 -0.105 0.000 0.976 170 Q CA 1.112 56.840 55.803 -0.125 0.000 0.875 170 Q CB -0.821 27.793 28.738 -0.207 0.000 0.927 170 Q HN 0.276 nan 8.270 nan 0.000 0.450 171 N N -0.504 118.112 118.700 -0.141 0.000 2.336 171 N HA 0.108 4.737 4.740 -0.184 0.000 0.189 171 N C -0.715 174.696 175.510 -0.165 0.000 1.113 171 N CA 0.244 53.210 53.050 -0.141 0.000 0.858 171 N CB 0.564 38.945 38.487 -0.177 0.000 0.970 171 N HN 0.219 nan 8.380 nan 0.000 0.471 172 L N 1.658 122.779 121.223 -0.171 0.000 2.301 172 L HA 0.407 4.636 4.340 -0.184 0.000 0.278 172 L C -0.247 176.521 176.870 -0.170 0.000 1.022 172 L CA -0.379 54.352 54.840 -0.182 0.000 0.854 172 L CB 1.207 43.135 42.059 -0.218 0.000 1.226 172 L HN -0.221 nan 8.230 nan 0.000 0.429 173 L N 3.907 125.046 121.223 -0.140 0.000 2.349 173 L HA 0.453 4.683 4.340 -0.184 0.000 0.275 173 L C -0.150 176.626 176.870 -0.157 0.000 1.115 173 L CA -0.419 54.335 54.840 -0.143 0.000 0.820 173 L CB 1.411 43.393 42.059 -0.129 0.000 1.135 173 L HN 0.271 nan 8.230 nan 0.000 0.445 174 V N 3.027 122.841 119.914 -0.167 0.000 2.735 174 V HA 0.331 4.341 4.120 -0.184 0.000 0.310 174 V C -0.218 175.824 176.094 -0.087 0.000 1.061 174 V CA -0.786 61.425 62.300 -0.148 0.000 0.913 174 V CB 2.208 33.876 31.823 -0.259 0.000 1.005 174 V HN 0.730 nan 8.190 nan 0.000 0.428 175 N N 1.899 120.580 118.700 -0.031 0.000 2.425 175 N HA 0.142 4.771 4.740 -0.184 0.000 0.268 175 N C 1.207 176.736 175.510 0.032 0.000 0.991 175 N CA 0.357 53.397 53.050 -0.017 0.000 0.931 175 N CB 2.089 40.566 38.487 -0.017 0.000 1.130 175 N HN 0.765 nan 8.380 nan 0.000 0.493 176 S N 3.164 118.879 115.700 0.026 0.000 2.382 176 S HA -0.186 4.174 4.470 -0.184 0.000 0.228 176 S C 1.959 176.584 174.600 0.041 0.000 1.027 176 S CA 1.611 59.840 58.200 0.047 0.000 0.991 176 S CB -0.325 62.893 63.200 0.029 0.000 0.823 176 S HN 0.679 nan 8.310 nan 0.000 0.469 177 K N 0.347 120.761 120.400 0.024 0.000 2.432 177 K HA 0.137 4.346 4.320 -0.184 0.000 0.196 177 K C 1.529 178.135 176.600 0.011 0.000 1.038 177 K CA 1.286 57.582 56.287 0.015 0.000 0.986 177 K CB -0.623 31.883 32.500 0.009 0.000 0.782 177 K HN 0.541 nan 8.250 nan 0.000 0.485 178 D N -1.208 119.202 120.400 0.016 0.000 2.348 178 D HA 0.049 4.578 4.640 -0.184 0.000 0.283 178 D C -0.209 176.099 176.300 0.014 0.000 1.096 178 D CA 0.152 54.155 54.000 0.004 0.000 0.863 178 D CB 0.535 41.333 40.800 -0.004 0.000 1.465 178 D HN 0.301 nan 8.370 nan 0.000 0.515 179 N N 0.213 118.949 118.700 0.060 0.000 2.800 179 N HA -0.142 4.488 4.740 -0.184 0.000 0.250 179 N C -0.689 174.905 175.510 0.140 0.000 1.078 179 N CA 0.961 54.089 53.050 0.130 0.000 0.804 179 N CB -1.952 36.550 38.487 0.027 0.000 1.135 179 N HN 0.185 nan 8.380 nan 0.000 0.565 180 T N 1.480 116.074 114.554 0.067 0.000 2.888 180 T HA 0.310 4.549 4.350 -0.184 0.000 0.301 180 T C 0.800 175.528 174.700 0.047 0.000 1.001 180 T CA -0.102 62.020 62.100 0.038 0.000 1.147 180 T CB 1.329 70.193 68.868 -0.005 0.000 0.931 180 T HN 0.240 nan 8.240 nan 0.000 0.541 181 L N 3.621 124.873 121.223 0.048 0.000 2.329 181 L HA 0.634 4.863 4.340 -0.184 0.000 0.279 181 L C -0.644 176.217 176.870 -0.015 0.000 1.014 181 L CA -0.643 54.194 54.840 -0.005 0.000 0.814 181 L CB 1.039 43.111 42.059 0.022 0.000 1.257 181 L HN 0.485 nan 8.230 nan 0.000 0.424 182 K N 5.128 125.502 120.400 -0.044 0.000 2.443 182 K HA 0.392 4.601 4.320 -0.184 0.000 0.252 182 K C -1.491 175.096 176.600 -0.022 0.000 0.933 182 K CA -0.887 55.392 56.287 -0.014 0.000 0.792 182 K CB 2.545 35.041 32.500 -0.007 0.000 1.185 182 K HN 0.453 nan 8.250 nan 0.000 0.425 183 L N 4.216 125.450 121.223 0.018 0.000 2.319 183 L HA 0.279 4.509 4.340 -0.184 0.000 0.280 183 L C -0.228 176.733 176.870 0.152 0.000 1.099 183 L CA 0.123 54.965 54.840 0.002 0.000 0.828 183 L CB 0.163 42.223 42.059 0.002 0.000 1.150 183 L HN 0.900 nan 8.230 nan 0.000 0.442 184 C N 2.128 121.469 119.300 0.069 0.000 3.157 184 C HA 0.691 5.041 4.460 -0.184 0.000 0.368 184 C C -0.176 174.895 174.990 0.134 0.000 1.623 184 C CA -0.769 58.368 59.018 0.199 0.000 1.530 184 C CB 1.371 29.176 27.740 0.108 0.000 2.152 184 C HN 0.936 nan 8.230 nan 0.000 0.456 185 D N -0.213 120.308 120.400 0.201 0.000 4.201 185 D HA -0.170 4.360 4.640 -0.184 0.000 0.238 185 D C -0.501 175.783 176.300 -0.028 0.000 1.070 185 D CA 0.581 54.649 54.000 0.113 0.000 1.208 185 D CB -0.880 39.942 40.800 0.036 0.000 0.825 185 D HN 0.637 nan 8.370 nan 0.000 0.404 186 F N 0.328 120.283 119.950 0.009 0.000 2.668 186 F HA 0.299 4.714 4.527 -0.185 0.000 0.297 186 F C 2.261 178.001 175.800 -0.101 0.000 1.124 186 F CA 0.075 58.027 58.000 -0.080 0.000 1.353 186 F CB 0.705 39.703 39.000 -0.003 0.000 0.992 186 F HN 0.395 nan 8.300 nan 0.000 0.524 187 G N -0.416 108.388 108.800 0.006 0.000 2.498 187 G HA2 -0.236 3.613 3.960 -0.184 0.000 0.219 187 G HA3 -0.236 3.613 3.960 -0.184 0.000 0.219 187 G C 1.633 176.508 174.900 -0.042 0.000 1.119 187 G CA 1.249 46.348 45.100 -0.002 0.000 0.766 187 G HN 0.420 nan 8.290 nan 0.000 0.552 188 S N -0.907 114.713 115.700 -0.134 0.000 2.603 188 S HA 0.669 5.029 4.470 -0.184 0.000 0.232 188 S C 0.991 175.510 174.600 -0.134 0.000 1.016 188 S CA 0.552 58.672 58.200 -0.132 0.000 0.976 188 S CB 0.243 63.347 63.200 -0.160 0.000 0.921 188 S HN 0.477 nan 8.310 nan 0.000 0.516 189 A N 1.604 124.350 122.820 -0.124 0.000 2.287 189 A HA 0.769 4.979 4.320 -0.184 0.000 0.273 189 A C -0.094 177.529 177.584 0.065 0.000 1.091 189 A CA -0.552 51.474 52.037 -0.019 0.000 0.817 189 A CB 0.694 19.779 19.000 0.142 0.000 1.069 189 A HN 0.576 nan 8.150 nan 0.000 0.492 190 K N 0.339 120.798 120.400 0.099 0.000 2.562 190 K HA 0.301 4.511 4.320 -0.184 0.000 0.267 190 K C -1.180 175.470 176.600 0.084 0.000 0.938 190 K CA -0.604 55.733 56.287 0.084 0.000 0.840 190 K CB 1.521 34.065 32.500 0.073 0.000 1.390 190 K HN 0.601 nan 8.250 nan 0.000 0.428 191 K N 4.880 125.313 120.400 0.056 0.000 2.292 191 K HA 0.193 4.403 4.320 -0.184 0.000 0.290 191 K C -0.573 176.033 176.600 0.011 0.000 1.083 191 K CA -0.306 56.003 56.287 0.036 0.000 0.918 191 K CB 0.206 32.719 32.500 0.022 0.000 1.089 191 K HN 0.538 nan 8.250 nan 0.000 0.473 192 L N 6.534 127.756 121.223 -0.003 0.000 2.418 192 L HA 0.174 4.404 4.340 -0.184 0.000 0.274 192 L C 0.320 177.159 176.870 -0.051 0.000 1.135 192 L CA -0.115 54.696 54.840 -0.050 0.000 0.870 192 L CB 0.455 42.468 42.059 -0.077 0.000 1.154 192 L HN 0.496 nan 8.230 nan 0.000 0.462 193 I N 6.177 126.711 120.570 -0.059 0.000 2.287 193 I HA 0.155 4.215 4.170 -0.184 0.000 0.290 193 I C -1.376 174.707 176.117 -0.058 0.000 1.069 193 I CA -1.703 59.570 61.300 -0.045 0.000 1.237 193 I CB 1.089 39.070 38.000 -0.033 0.000 1.418 193 I HN 0.425 nan 8.210 nan 0.000 0.481 194 P HA -0.154 nan 4.420 nan 0.000 0.221 194 P C 1.252 178.526 177.300 -0.043 0.000 1.145 194 P CA 1.025 64.094 63.100 -0.053 0.000 0.795 194 P CB 0.133 31.813 31.700 -0.034 0.000 0.775 195 S N -2.496 113.184 115.700 -0.033 0.000 2.631 195 S HA 0.135 4.495 4.470 -0.184 0.000 0.217 195 S C 0.431 175.015 174.600 -0.027 0.000 0.958 195 S CA -0.135 58.051 58.200 -0.023 0.000 0.920 195 S CB -0.456 62.735 63.200 -0.015 0.000 0.776 195 S HN 0.106 nan 8.310 nan 0.000 0.517 196 E N 2.178 122.353 120.200 -0.043 0.000 2.275 196 E HA 0.428 4.668 4.350 -0.184 0.000 0.270 196 E C -2.912 173.647 176.600 -0.070 0.000 0.882 196 E CA -2.255 54.118 56.400 -0.045 0.000 0.758 196 E CB 2.160 31.838 29.700 -0.037 0.000 1.195 196 E HN 0.190 nan 8.360 nan 0.000 0.419 197 P HA 0.160 nan 4.420 nan 0.000 0.279 197 P C -0.652 176.598 177.300 -0.083 0.000 1.239 197 P CA -0.375 62.681 63.100 -0.073 0.000 0.789 197 P CB 1.381 33.054 31.700 -0.045 0.000 0.933 198 S N 0.775 116.401 115.700 -0.123 0.000 2.646 198 S HA 0.371 4.731 4.470 -0.184 0.000 0.276 198 S C 0.052 174.659 174.600 0.011 0.000 1.222 198 S CA -0.656 57.505 58.200 -0.066 0.000 1.014 198 S CB 0.827 63.949 63.200 -0.130 0.000 0.991 198 S HN 0.219 nan 8.310 nan 0.000 0.533 199 V N 2.303 122.242 119.914 0.042 0.000 2.509 199 V HA 0.575 4.584 4.120 -0.184 0.000 0.284 199 V C 0.683 176.824 176.094 0.079 0.000 1.047 199 V CA -0.494 61.827 62.300 0.036 0.000 0.952 199 V CB 1.113 32.943 31.823 0.013 0.000 0.988 199 V HN 1.017 nan 8.190 nan 0.000 0.469 203 C N 4.611 123.869 119.300 -0.070 0.000 2.369 203 C HA 0.909 5.259 4.460 -0.184 0.000 0.322 203 C C -0.050 174.901 174.990 -0.066 0.000 1.258 203 C CA -0.450 58.524 59.018 -0.073 0.000 1.487 203 C CB 1.109 28.807 27.740 -0.070 0.000 2.165 203 C HN 0.848 nan 8.230 nan 0.000 0.483 204 S N 3.202 118.857 115.700 -0.074 0.000 2.586 204 S HA 0.548 4.907 4.470 -0.184 0.000 0.277 204 S C -1.348 173.173 174.600 -0.131 0.000 1.131 204 S CA -1.093 57.063 58.200 -0.072 0.000 0.848 204 S CB 0.736 63.935 63.200 -0.001 0.000 1.091 204 S HN 0.745 nan 8.310 nan 0.000 0.453 205 R N 0.224 120.568 120.500 -0.258 0.000 2.679 205 R HA 0.564 4.793 4.340 -0.184 0.000 0.269 205 R C 0.171 176.179 176.300 -0.487 0.000 1.076 205 R CA 0.095 55.826 56.100 -0.615 0.000 1.160 205 R CB -0.177 29.364 30.300 -1.265 0.000 1.054 205 R HN 0.734 nan 8.270 nan 0.000 0.507 206 F N -1.597 118.238 119.950 -0.192 0.000 2.559 206 F HA -0.389 4.028 4.527 -0.183 0.000 0.681 206 F C 0.992 176.558 175.800 -0.390 0.000 0.488 206 F CA 1.478 59.177 58.000 -0.502 0.000 0.759 206 F CB -1.548 36.733 39.000 -1.198 0.000 1.634 206 F HN 0.590 nan 8.300 nan 0.000 0.264 207 Y N -0.048 120.464 120.300 0.354 0.000 2.481 207 Y HA 0.422 4.860 4.550 -0.186 0.000 0.247 207 Y C 1.014 177.112 175.900 0.330 0.000 1.151 207 Y CA -0.770 57.532 58.100 0.336 0.000 1.238 207 Y CB -0.037 38.560 38.460 0.229 0.000 1.179 207 Y HN -0.069 nan 8.280 nan 0.000 0.524 208 R N 1.325 121.997 120.500 0.288 0.000 2.543 208 R HA 0.466 4.695 4.340 -0.184 0.000 0.277 208 R C 0.384 176.685 176.300 0.001 0.000 1.074 208 R CA -0.063 56.111 56.100 0.122 0.000 1.076 208 R CB 0.485 30.773 30.300 -0.019 0.000 0.993 208 R HN 0.222 nan 8.270 nan 0.000 0.459 209 A N 4.798 127.526 122.820 -0.152 0.000 2.445 209 A HA 0.187 4.396 4.320 -0.184 0.000 0.242 209 A C -1.461 175.743 177.584 -0.634 0.000 1.075 209 A CA -1.281 50.383 52.037 -0.622 0.000 0.777 209 A CB 0.044 18.907 19.000 -0.228 0.000 1.013 209 A HN 0.605 nan 8.150 nan 0.000 0.493 210 P HA -0.212 nan 4.420 nan 0.000 0.219 210 P C 1.049 178.181 177.300 -0.280 0.000 1.146 210 P CA 1.564 64.356 63.100 -0.512 0.000 0.808 210 P CB 0.070 31.483 31.700 -0.478 0.000 0.779 211 E N 0.754 120.810 120.200 -0.240 0.000 2.150 211 E HA -0.126 4.113 4.350 -0.184 0.000 0.193 211 E C 2.086 178.621 176.600 -0.110 0.000 0.985 211 E CA 0.910 57.243 56.400 -0.111 0.000 0.814 211 E CB -1.290 28.390 29.700 -0.034 0.000 0.752 211 E HN 0.299 nan 8.360 nan 0.000 0.466 212 L N -0.035 121.081 121.223 -0.179 0.000 2.141 212 L HA -0.044 4.186 4.340 -0.184 0.000 0.209 212 L C 2.763 179.540 176.870 -0.155 0.000 1.094 212 L CA 1.079 55.801 54.840 -0.197 0.000 0.763 212 L CB -0.479 41.429 42.059 -0.253 0.000 0.908 212 L HN 0.085 nan 8.230 nan 0.000 0.437 213 M N -0.792 118.713 119.600 -0.158 0.000 2.419 213 M HA -0.083 4.286 4.480 -0.184 0.000 0.264 213 M C 1.614 177.839 176.300 -0.125 0.000 1.082 213 M CA 1.233 56.452 55.300 -0.135 0.000 1.119 213 M CB 0.022 32.539 32.600 -0.139 0.000 1.398 213 M HN 0.190 nan 8.290 nan 0.000 0.453 214 L N -0.195 120.959 121.223 -0.116 0.000 2.611 214 L HA 0.261 4.490 4.340 -0.184 0.000 0.229 214 L C 1.082 177.856 176.870 -0.160 0.000 1.137 214 L CA -0.083 54.679 54.840 -0.130 0.000 0.901 214 L CB -0.378 41.671 42.059 -0.017 0.000 1.098 214 L HN 0.571 nan 8.230 nan 0.000 0.456 215 G N 0.513 109.239 108.800 -0.123 0.000 2.160 215 G HA2 -0.298 3.552 3.960 -0.184 0.000 0.251 215 G HA3 -0.298 3.552 3.960 -0.184 0.000 0.251 215 G C 0.512 175.402 174.900 -0.017 0.000 1.008 215 G CA 0.103 45.147 45.100 -0.093 0.000 0.724 215 G HN 0.529 nan 8.290 nan 0.000 0.514 216 A N -0.878 121.958 122.820 0.028 0.000 2.555 216 A HA 0.556 4.765 4.320 -0.184 0.000 0.233 216 A C 1.383 179.072 177.584 0.176 0.000 1.060 216 A CA 1.733 53.841 52.037 0.119 0.000 0.759 216 A CB 0.382 19.468 19.000 0.144 0.000 0.995 216 A HN 0.826 nan 8.150 nan 0.000 0.506 217 T N 0.388 115.031 114.554 0.148 0.000 3.010 217 T HA 0.188 4.428 4.350 -0.184 0.000 0.257 217 T C 0.601 175.311 174.700 0.016 0.000 1.020 217 T CA 0.582 62.732 62.100 0.083 0.000 0.938 217 T CB -0.101 68.753 68.868 -0.024 0.000 1.049 217 T HN 0.770 nan 8.240 nan 0.000 0.522 218 E N 1.079 121.309 120.200 0.050 0.000 3.306 218 E HA 0.180 4.419 4.350 -0.184 0.000 0.197 218 E C -0.884 175.706 176.600 -0.018 0.000 0.980 218 E CA -0.451 55.931 56.400 -0.031 0.000 1.259 218 E CB 0.498 30.225 29.700 0.044 0.000 1.112 218 E HN 0.601 nan 8.360 nan 0.000 0.458 219 Y N -0.094 120.217 120.300 0.018 0.000 2.296 219 Y HA 0.443 4.878 4.550 -0.191 0.000 0.343 219 Y C 0.703 176.607 175.900 0.007 0.000 1.292 219 Y CA -0.313 57.794 58.100 0.012 0.000 1.490 219 Y CB 0.292 38.755 38.460 0.005 0.000 1.359 219 Y HN -0.113 nan 8.280 nan 0.000 0.599 220 T N -3.188 111.490 114.554 0.207 0.000 2.831 220 T HA 0.449 4.688 4.350 -0.184 0.000 0.287 220 T C -2.455 172.308 174.700 0.105 0.000 1.070 220 T CA -2.278 59.865 62.100 0.071 0.000 1.010 220 T CB 1.579 70.467 68.868 0.034 0.000 1.264 220 T HN 0.342 nan 8.240 nan 0.000 0.532 221 P HA 0.020 nan 4.420 nan 0.000 0.225 221 P C 1.684 178.957 177.300 -0.045 0.000 1.148 221 P CA 0.805 63.773 63.100 -0.220 0.000 0.779 221 P CB -0.141 31.075 31.700 -0.807 0.000 0.780 222 S N 0.448 116.183 115.700 0.058 0.000 2.413 222 S HA -0.231 4.128 4.470 -0.184 0.000 0.237 222 S C 1.796 176.536 174.600 0.233 0.000 1.044 222 S CA 1.577 59.882 58.200 0.175 0.000 1.024 222 S CB -1.203 62.088 63.200 0.153 0.000 0.829 222 S HN 0.266 nan 8.310 nan 0.000 0.475 223 I N -0.293 120.398 120.570 0.202 0.000 2.248 223 I HA -0.185 3.874 4.170 -0.184 0.000 0.248 223 I C 1.766 178.039 176.117 0.261 0.000 1.107 223 I CA 2.159 63.576 61.300 0.194 0.000 1.373 223 I CB -0.686 37.363 38.000 0.082 0.000 1.055 223 I HN 0.108 nan 8.210 nan 0.000 0.418 224 D N 1.625 122.192 120.400 0.278 0.000 2.144 224 D HA -0.105 4.425 4.640 -0.184 0.000 0.199 224 D C 2.405 178.843 176.300 0.230 0.000 0.984 224 D CA 1.501 55.659 54.000 0.263 0.000 0.834 224 D CB -0.204 40.799 40.800 0.338 0.000 0.955 224 D HN 0.481 nan 8.370 nan 0.000 0.465 225 L N -0.071 121.324 121.223 0.288 0.000 2.046 225 L HA -0.139 4.091 4.340 -0.184 0.000 0.208 225 L C 2.613 179.629 176.870 0.244 0.000 1.077 225 L CA 0.873 55.869 54.840 0.260 0.000 0.747 225 L CB -0.428 41.809 42.059 0.296 0.000 0.896 225 L HN 0.217 nan 8.230 nan 0.000 0.432 226 W N 1.194 122.575 121.300 0.137 0.000 2.338 226 W HA -0.233 4.321 4.660 -0.177 0.000 0.304 226 W C 2.522 179.132 176.519 0.150 0.000 1.212 226 W CA 2.062 59.489 57.345 0.137 0.000 1.264 226 W CB -0.126 29.407 29.460 0.123 0.000 1.142 226 W HN 0.190 nan 8.180 nan 0.000 0.512 227 S N 1.013 116.905 115.700 0.319 0.000 2.348 227 S HA -0.210 4.149 4.470 -0.184 0.000 0.221 227 S C 1.839 176.464 174.600 0.042 0.000 1.033 227 S CA 1.695 60.032 58.200 0.229 0.000 1.010 227 S CB -0.757 62.549 63.200 0.176 0.000 0.891 227 S HN 0.233 nan 8.310 nan 0.000 0.442 228 I N 1.847 122.386 120.570 -0.052 0.000 2.113 228 I HA -0.241 3.819 4.170 -0.184 0.000 0.242 228 I C 2.805 178.841 176.117 -0.136 0.000 1.064 228 I CA 1.426 62.607 61.300 -0.199 0.000 1.320 228 I CB -1.279 36.474 38.000 -0.412 0.000 1.028 228 I HN 0.408 nan 8.210 nan 0.000 0.406 229 G N 0.219 108.949 108.800 -0.118 0.000 2.505 229 G HA2 -0.300 3.550 3.960 -0.184 0.000 0.220 229 G HA3 -0.300 3.550 3.960 -0.184 0.000 0.220 229 G C 1.689 176.480 174.900 -0.183 0.000 1.145 229 G CA 1.261 46.266 45.100 -0.158 0.000 0.761 229 G HN 0.443 nan 8.290 nan 0.000 0.571 230 C N -0.402 118.823 119.300 -0.125 0.000 2.446 230 C HA 0.054 4.403 4.460 -0.184 0.000 0.277 230 C C 3.071 178.107 174.990 0.076 0.000 1.275 230 C CA 0.582 59.605 59.018 0.009 0.000 1.727 230 C CB -0.914 27.003 27.740 0.296 0.000 2.010 230 C HN 0.298 nan 8.230 nan 0.000 0.486 231 V N 0.799 120.763 119.914 0.083 0.000 2.255 231 V HA -0.233 3.776 4.120 -0.184 0.000 0.247 231 V C 2.221 178.339 176.094 0.039 0.000 1.051 231 V CA 2.324 64.637 62.300 0.023 0.000 1.018 231 V CB -0.910 30.849 31.823 -0.107 0.000 0.641 231 V HN 0.475 nan 8.190 nan 0.000 0.445 232 F N 2.150 121.990 119.950 -0.182 0.000 2.065 232 F HA -0.159 4.257 4.527 -0.185 0.000 0.298 232 F C 2.201 177.858 175.800 -0.238 0.000 1.112 232 F CA 1.698 59.574 58.000 -0.206 0.000 1.212 232 F CB -1.253 37.591 39.000 -0.261 0.000 0.975 232 F HN 0.149 nan 8.300 nan 0.000 0.476 233 G N -0.601 107.960 108.800 -0.398 0.000 2.446 233 G HA2 -0.324 3.525 3.960 -0.184 0.000 0.217 233 G HA3 -0.324 3.525 3.960 -0.184 0.000 0.217 233 G C 1.620 176.310 174.900 -0.351 0.000 1.168 233 G CA 0.807 45.570 45.100 -0.562 0.000 0.771 233 G HN 0.493 nan 8.290 nan 0.000 0.551 234 E N 0.069 120.143 120.200 -0.211 0.000 2.058 234 E HA -0.109 4.130 4.350 -0.184 0.000 0.194 234 E C 2.571 179.101 176.600 -0.117 0.000 0.997 234 E CA 0.763 57.077 56.400 -0.144 0.000 0.801 234 E CB -0.258 29.407 29.700 -0.058 0.000 0.746 234 E HN 0.435 nan 8.360 nan 0.000 0.450 235 L N 0.532 121.711 121.223 -0.073 0.000 2.089 235 L HA -0.252 3.978 4.340 -0.184 0.000 0.213 235 L C 2.503 179.314 176.870 -0.098 0.000 1.079 235 L CA 1.161 55.975 54.840 -0.042 0.000 0.758 235 L CB -0.402 41.693 42.059 0.061 0.000 0.891 235 L HN 0.317 nan 8.230 nan 0.000 0.433 236 I N -1.139 119.323 120.570 -0.180 0.000 2.339 236 I HA -0.235 3.824 4.170 -0.184 0.000 0.245 236 I C 2.305 178.319 176.117 -0.173 0.000 1.096 236 I CA 0.680 61.854 61.300 -0.211 0.000 1.408 236 I CB -0.018 37.758 38.000 -0.373 0.000 1.092 236 I HN 0.185 nan 8.210 nan 0.000 0.423 237 L N 0.844 121.957 121.223 -0.183 0.000 2.179 237 L HA 0.153 4.382 4.340 -0.184 0.000 0.208 237 L C 1.540 178.348 176.870 -0.103 0.000 1.096 237 L CA 1.787 56.544 54.840 -0.139 0.000 0.779 237 L CB -0.433 41.534 42.059 -0.153 0.000 0.922 237 L HN 0.405 nan 8.230 nan 0.000 0.443 238 G N -0.493 108.246 108.800 -0.102 0.000 2.175 238 G HA2 -0.281 3.569 3.960 -0.184 0.000 0.244 238 G HA3 -0.281 3.569 3.960 -0.184 0.000 0.244 238 G C 0.305 175.156 174.900 -0.080 0.000 0.982 238 G CA 0.451 45.507 45.100 -0.073 0.000 0.641 238 G HN 0.667 nan 8.290 nan 0.000 0.527 239 K N -1.085 119.250 120.400 -0.109 0.000 2.579 239 K HA 0.668 4.878 4.320 -0.184 0.000 0.284 239 K C -3.461 173.029 176.600 -0.183 0.000 0.990 239 K CA -1.901 54.305 56.287 -0.134 0.000 0.880 239 K CB 1.898 34.335 32.500 -0.105 0.000 1.488 239 K HN -0.038 nan 8.250 nan 0.000 0.425 240 P HA 0.105 nan 4.420 nan 0.000 0.272 240 P C 0.436 177.579 177.300 -0.262 0.000 1.230 240 P CA -0.529 62.386 63.100 -0.309 0.000 0.788 240 P CB 0.530 31.888 31.700 -0.571 0.000 0.949 241 L N 0.121 121.118 121.223 -0.377 0.000 2.072 241 L HA 0.024 4.254 4.340 -0.184 0.000 0.205 241 L C 0.428 176.917 176.870 -0.635 0.000 1.079 241 L CA 1.525 55.959 54.840 -0.675 0.000 0.752 241 L CB -0.350 40.979 42.059 -1.217 0.000 0.906 241 L HN 0.303 nan 8.230 nan 0.000 0.436 242 F N 0.052 120.069 119.950 0.111 0.000 2.564 242 F HA 0.266 4.685 4.527 -0.181 0.000 0.368 242 F C 0.645 176.545 175.800 0.167 0.000 1.127 242 F CA -1.138 56.946 58.000 0.139 0.000 1.170 242 F CB 0.498 39.607 39.000 0.181 0.000 1.397 242 F HN -0.156 nan 8.300 nan 0.000 0.493 243 S N 1.019 116.890 115.700 0.286 0.000 2.661 243 S HA 0.926 5.285 4.470 -0.184 0.000 0.265 243 S C 0.216 174.886 174.600 0.118 0.000 1.225 243 S CA -0.029 58.329 58.200 0.262 0.000 0.986 243 S CB 1.616 64.955 63.200 0.231 0.000 1.008 243 S HN 1.427 nan 8.310 nan 0.000 0.565 244 G N -0.488 108.328 108.800 0.026 0.000 2.521 244 G HA2 0.073 3.923 3.960 -0.184 0.000 0.589 244 G HA3 0.073 3.923 3.960 -0.184 0.000 0.589 244 G C -0.214 174.629 174.900 -0.096 0.000 1.501 244 G CA -0.170 44.917 45.100 -0.022 0.000 0.887 244 G HN 0.670 nan 8.290 nan 0.000 0.654 245 E N -0.358 119.799 120.200 -0.072 0.000 2.230 245 E HA 0.037 4.277 4.350 -0.184 0.000 0.192 245 E C 1.450 177.999 176.600 -0.085 0.000 0.987 245 E CA 1.564 57.911 56.400 -0.090 0.000 0.841 245 E CB 0.270 29.935 29.700 -0.058 0.000 0.783 245 E HN 0.796 nan 8.360 nan 0.000 0.481 246 T N -3.323 111.192 114.554 -0.065 0.000 2.938 246 T HA 0.320 4.560 4.350 -0.184 0.000 0.285 246 T C 1.063 175.725 174.700 -0.063 0.000 1.028 246 T CA -0.474 61.590 62.100 -0.060 0.000 1.005 246 T CB 1.661 70.504 68.868 -0.042 0.000 1.157 246 T HN -0.234 nan 8.240 nan 0.000 0.550 247 S N 0.001 115.663 115.700 -0.063 0.000 2.368 247 S HA -0.040 4.319 4.470 -0.184 0.000 0.225 247 S C 1.998 176.564 174.600 -0.056 0.000 1.030 247 S CA 1.250 59.409 58.200 -0.069 0.000 0.999 247 S CB -0.778 62.376 63.200 -0.076 0.000 0.844 247 S HN 0.665 nan 8.310 nan 0.000 0.459 248 I N 2.017 122.567 120.570 -0.034 0.000 2.127 248 I HA -0.231 3.828 4.170 -0.184 0.000 0.241 248 I C 2.120 178.213 176.117 -0.040 0.000 1.075 248 I CA 1.281 62.571 61.300 -0.016 0.000 1.334 248 I CB -0.732 37.277 38.000 0.015 0.000 1.040 248 I HN 0.148 nan 8.210 nan 0.000 0.405 249 D N 0.812 121.194 120.400 -0.030 0.000 2.133 249 D HA -0.242 4.288 4.640 -0.184 0.000 0.192 249 D C 2.284 178.572 176.300 -0.021 0.000 1.001 249 D CA 1.623 55.610 54.000 -0.023 0.000 0.844 249 D CB -0.353 40.436 40.800 -0.019 0.000 0.944 249 D HN 0.512 nan 8.370 nan 0.000 0.447 250 Q N -0.068 119.712 119.800 -0.033 0.000 2.079 250 Q HA -0.029 4.200 4.340 -0.184 0.000 0.200 250 Q C 2.580 178.542 176.000 -0.063 0.000 0.974 250 Q CA 0.516 56.307 55.803 -0.019 0.000 0.840 250 Q CB -0.027 28.686 28.738 -0.042 0.000 0.898 250 Q HN 0.286 nan 8.270 nan 0.000 0.430 251 L N -0.192 120.963 121.223 -0.113 0.000 1.994 251 L HA -0.217 4.013 4.340 -0.184 0.000 0.208 251 L C 2.308 179.047 176.870 -0.219 0.000 1.071 251 L CA 0.951 55.677 54.840 -0.190 0.000 0.745 251 L CB -0.455 41.471 42.059 -0.222 0.000 0.892 251 L HN 0.136 nan 8.230 nan 0.000 0.431 252 V N -0.216 119.583 119.914 -0.192 0.000 2.252 252 V HA -0.330 3.680 4.120 -0.184 0.000 0.249 252 V C 2.689 178.744 176.094 -0.065 0.000 1.056 252 V CA 1.734 63.936 62.300 -0.163 0.000 1.022 252 V CB -0.767 30.997 31.823 -0.097 0.000 0.641 252 V HN 0.458 nan 8.190 nan 0.000 0.445 253 R N -0.276 120.230 120.500 0.011 0.000 2.105 253 R HA -0.099 4.130 4.340 -0.184 0.000 0.239 253 R C 2.097 178.514 176.300 0.195 0.000 1.135 253 R CA 1.630 57.806 56.100 0.126 0.000 0.967 253 R CB -0.985 29.448 30.300 0.221 0.000 0.861 253 R HN 0.503 nan 8.270 nan 0.000 0.442 254 I N 0.464 121.055 120.570 0.035 0.000 2.163 254 I HA -0.239 3.820 4.170 -0.184 0.000 0.240 254 I C 2.322 178.476 176.117 0.062 0.000 1.081 254 I CA 1.140 62.386 61.300 -0.090 0.000 1.353 254 I CB -0.326 37.491 38.000 -0.305 0.000 1.054 254 I HN -0.016 nan 8.210 nan 0.000 0.407 255 I N 0.394 120.968 120.570 0.007 0.000 2.151 255 I HA -0.376 3.683 4.170 -0.184 0.000 0.243 255 I C 2.534 178.659 176.117 0.013 0.000 1.080 255 I CA 1.605 62.909 61.300 0.007 0.000 1.339 255 I CB -0.495 37.406 38.000 -0.166 0.000 1.039 255 I HN 0.301 nan 8.210 nan 0.000 0.409 256 Q N 0.015 119.817 119.800 0.004 0.000 2.308 256 Q HA -0.197 4.033 4.340 -0.184 0.000 0.209 256 Q C 2.016 178.007 176.000 -0.015 0.000 0.985 256 Q CA 1.450 57.255 55.803 0.003 0.000 0.881 256 Q CB 0.030 28.778 28.738 0.017 0.000 0.917 256 Q HN 0.607 nan 8.270 nan 0.000 0.443 257 I N -1.975 118.592 120.570 -0.006 0.000 3.565 257 I HA -0.037 4.023 4.170 -0.184 0.000 0.287 257 I C 1.533 177.516 176.117 -0.223 0.000 1.193 257 I CA 0.367 61.585 61.300 -0.137 0.000 1.402 257 I CB 0.395 38.324 38.000 -0.119 0.000 1.284 257 I HN 0.074 nan 8.210 nan 0.000 0.454 258 M N 0.325 119.874 119.600 -0.085 0.000 2.371 258 M HA 0.345 4.714 4.480 -0.184 0.000 0.246 258 M C 0.484 176.812 176.300 0.045 0.000 1.103 258 M CA -0.037 55.208 55.300 -0.090 0.000 1.010 258 M CB 0.807 33.336 32.600 -0.119 0.000 1.457 258 M HN 0.261 nan 8.290 nan 0.000 0.486 259 G N 0.645 109.486 108.800 0.069 0.000 2.758 259 G HA2 -0.176 3.674 3.960 -0.184 0.000 0.686 259 G HA3 -0.176 3.674 3.960 -0.184 0.000 0.686 259 G C -0.442 174.561 174.900 0.172 0.000 1.389 259 G CA -0.980 44.181 45.100 0.100 0.000 0.845 259 G HN 0.199 nan 8.290 nan 0.000 0.572 260 T N 3.906 118.519 114.554 0.098 0.000 2.888 260 T HA 0.460 4.700 4.350 -0.184 0.000 0.301 260 T C -1.469 173.263 174.700 0.053 0.000 1.001 260 T CA 0.145 62.286 62.100 0.067 0.000 1.147 260 T CB 1.022 69.938 68.868 0.080 0.000 0.931 260 T HN 0.658 nan 8.240 nan 0.000 0.541 261 P HA 0.095 nan 4.420 nan 0.000 0.268 261 P C 0.556 177.823 177.300 -0.055 0.000 1.205 261 P CA -0.325 62.637 63.100 -0.230 0.000 0.771 261 P CB 0.220 31.577 31.700 -0.572 0.000 0.858 262 T N -0.740 113.809 114.554 -0.008 0.000 2.726 262 T HA 0.101 4.340 4.350 -0.184 0.000 0.294 262 T C 1.299 175.982 174.700 -0.028 0.000 1.013 262 T CA -0.329 61.772 62.100 0.001 0.000 0.996 262 T CB 0.829 69.712 68.868 0.026 0.000 1.016 262 T HN 0.356 nan 8.240 nan 0.000 0.529 263 K N -0.098 120.285 120.400 -0.029 0.000 2.057 263 K HA -0.138 4.071 4.320 -0.184 0.000 0.206 263 K C 2.284 178.863 176.600 -0.034 0.000 1.050 263 K CA 1.456 57.715 56.287 -0.047 0.000 0.935 263 K CB -0.273 32.196 32.500 -0.051 0.000 0.715 263 K HN 0.735 nan 8.250 nan 0.000 0.439 264 E N 1.139 121.331 120.200 -0.014 0.000 2.130 264 E HA -0.228 4.012 4.350 -0.184 0.000 0.196 264 E C 1.820 178.425 176.600 0.008 0.000 0.998 264 E CA 1.689 58.089 56.400 -0.000 0.000 0.806 264 E CB -0.004 29.705 29.700 0.015 0.000 0.738 264 E HN 0.339 nan 8.360 nan 0.000 0.459 265 Q N -1.228 118.578 119.800 0.010 0.000 2.172 265 Q HA -0.059 4.170 4.340 -0.184 0.000 0.200 265 Q C 2.048 178.030 176.000 -0.029 0.000 0.964 265 Q CA 1.320 57.132 55.803 0.014 0.000 0.855 265 Q CB -0.037 28.715 28.738 0.024 0.000 0.918 265 Q HN 0.347 nan 8.270 nan 0.000 0.444 266 M N -0.033 119.535 119.600 -0.052 0.000 2.099 266 M HA -0.130 4.240 4.480 -0.184 0.000 0.262 266 M C 2.187 178.478 176.300 -0.016 0.000 1.067 266 M CA 1.428 56.701 55.300 -0.045 0.000 1.124 266 M CB -0.668 31.891 32.600 -0.068 0.000 1.353 266 M HN 0.264 nan 8.290 nan 0.000 0.410 267 I N -0.355 120.201 120.570 -0.025 0.000 2.163 267 I HA -0.319 3.741 4.170 -0.184 0.000 0.243 267 I C 2.651 178.765 176.117 -0.005 0.000 1.085 267 I CA 1.314 62.600 61.300 -0.023 0.000 1.347 267 I CB -0.471 37.510 38.000 -0.032 0.000 1.044 267 I HN 0.307 nan 8.210 nan 0.000 0.408 268 R N 0.049 120.555 120.500 0.009 0.000 2.148 268 R HA -0.076 4.153 4.340 -0.184 0.000 0.227 268 R C 2.257 178.581 176.300 0.040 0.000 1.103 268 R CA 1.197 57.313 56.100 0.028 0.000 0.983 268 R CB -0.165 30.161 30.300 0.044 0.000 0.874 268 R HN 0.421 nan 8.270 nan 0.000 0.451 269 M N -0.466 119.154 119.600 0.033 0.000 2.193 269 M HA -0.069 4.301 4.480 -0.184 0.000 0.265 269 M C 0.261 176.592 176.300 0.052 0.000 1.071 269 M CA 0.964 56.285 55.300 0.035 0.000 1.140 269 M CB 0.167 32.769 32.600 0.004 0.000 1.369 269 M HN -0.074 nan 8.290 nan 0.000 0.423 270 N N -0.488 118.246 118.700 0.056 0.000 2.812 270 N HA 0.142 4.771 4.740 -0.184 0.000 0.262 270 N C -2.559 172.986 175.510 0.059 0.000 1.241 270 N CA -1.156 51.948 53.050 0.090 0.000 0.854 270 N CB 1.275 39.838 38.487 0.127 0.000 1.506 270 N HN -0.184 nan 8.380 nan 0.000 0.576 271 P HA 0.026 nan 4.420 nan 0.000 0.237 271 P C 0.183 177.390 177.300 -0.155 0.000 1.178 271 P CA 0.839 63.867 63.100 -0.122 0.000 0.766 271 P CB 0.174 31.752 31.700 -0.204 0.000 0.876 272 H N -2.914 116.189 119.070 0.056 0.000 2.539 272 H HA 0.155 4.712 4.556 0.002 0.000 0.267 272 H C 0.263 175.672 175.328 0.135 0.000 0.982 272 H CA 0.237 56.325 56.048 0.067 0.000 1.146 272 H CB -0.124 29.672 29.762 0.056 0.000 1.382 272 H HN 0.158 nan 8.280 nan 0.000 0.577 277 R N 2.765 122.929 120.500 -0.560 0.000 2.548 277 R HA 0.968 5.197 4.340 -0.184 0.000 0.280 277 R C -1.594 174.402 176.300 -0.506 0.000 1.061 277 R CA -0.383 55.440 56.100 -0.461 0.000 0.915 277 R CB 1.303 31.464 30.300 -0.233 0.000 1.210 277 R HN 1.172 nan 8.270 nan 0.000 0.442 278 F N 1.922 121.848 119.950 -0.040 0.000 2.572 278 F HA 0.837 5.253 4.527 -0.185 0.000 0.342 278 F C -1.390 174.397 175.800 -0.022 0.000 1.064 278 F CA -2.613 55.373 58.000 -0.024 0.000 1.008 278 F CB 1.361 40.346 39.000 -0.025 0.000 1.303 278 F HN 0.521 nan 8.300 nan 0.000 0.492 279 P HA 0.192 nan 4.420 nan 0.000 0.274 279 P C -0.933 176.424 177.300 0.096 0.000 1.237 279 P CA -0.333 62.831 63.100 0.107 0.000 0.793 279 P CB 0.594 32.339 31.700 0.076 0.000 0.977 280 T N 2.275 116.864 114.554 0.059 0.000 2.723 280 T HA 0.394 4.633 4.350 -0.184 0.000 0.297 280 T C 0.118 174.839 174.700 0.035 0.000 0.925 280 T CA -0.083 62.046 62.100 0.048 0.000 1.030 280 T CB -0.366 68.521 68.868 0.032 0.000 0.905 280 T HN 0.209 nan 8.240 nan 0.000 0.502 281 L N 3.074 124.318 121.223 0.035 0.000 2.362 281 L HA 0.603 4.833 4.340 -0.184 0.000 0.275 281 L C 0.575 177.458 176.870 0.023 0.000 0.998 281 L CA -1.063 53.790 54.840 0.021 0.000 0.820 281 L CB 1.327 43.392 42.059 0.011 0.000 1.270 281 L HN 0.566 nan 8.230 nan 0.000 0.415 282 K N 2.310 122.717 120.400 0.011 0.000 2.202 282 K HA 0.752 4.962 4.320 -0.184 0.000 0.264 282 K C 0.287 176.883 176.600 -0.007 0.000 1.010 282 K CA 0.163 56.455 56.287 0.008 0.000 0.940 282 K CB 0.666 33.166 32.500 0.001 0.000 0.983 282 K HN 0.741 nan 8.250 nan 0.000 0.475 283 A N 1.744 124.559 122.820 -0.008 0.000 2.466 283 A HA 0.412 4.621 4.320 -0.184 0.000 0.238 283 A C 0.157 177.684 177.584 -0.095 0.000 1.074 283 A CA 0.188 52.194 52.037 -0.051 0.000 0.774 283 A CB -0.032 18.944 19.000 -0.040 0.000 1.015 283 A HN 0.752 nan 8.150 nan 0.000 0.498 284 K N 0.396 120.690 120.400 -0.176 0.000 2.166 284 K HA 0.295 4.504 4.320 -0.184 0.000 0.245 284 K C -0.902 175.533 176.600 -0.275 0.000 0.967 284 K CA -0.810 55.359 56.287 -0.198 0.000 0.863 284 K CB 1.186 33.559 32.500 -0.211 0.000 1.107 284 K HN 0.755 nan 8.250 nan 0.000 0.436 285 D N 0.690 120.979 120.400 -0.184 0.000 2.312 285 D HA 0.021 4.551 4.640 -0.184 0.000 0.252 285 D C 0.319 176.532 176.300 -0.144 0.000 1.150 285 D CA -0.049 53.872 54.000 -0.131 0.000 0.870 285 D CB 0.555 41.329 40.800 -0.042 0.000 1.153 285 D HN 0.460 nan 8.370 nan 0.000 0.457 286 W N 2.970 124.243 121.300 -0.045 0.000 2.364 286 W HA -0.123 4.426 4.660 -0.186 0.000 0.281 286 W C 2.277 178.749 176.519 -0.078 0.000 1.219 286 W CA 0.078 57.377 57.345 -0.076 0.000 1.220 286 W CB 0.092 29.489 29.460 -0.106 0.000 1.127 286 W HN 0.337 nan 8.180 nan 0.000 0.556 287 R N 0.120 120.706 120.500 0.144 0.000 2.237 287 R HA -0.101 4.128 4.340 -0.184 0.000 0.219 287 R C 1.430 177.752 176.300 0.036 0.000 1.080 287 R CA 0.948 57.090 56.100 0.070 0.000 0.995 287 R CB -0.249 30.080 30.300 0.048 0.000 0.875 287 R HN 0.082 nan 8.270 nan 0.000 0.462 288 K N -0.511 119.900 120.400 0.019 0.000 2.361 288 K HA 0.114 4.324 4.320 -0.184 0.000 0.194 288 K C 1.273 177.870 176.600 -0.006 0.000 1.032 288 K CA 0.229 56.513 56.287 -0.005 0.000 1.048 288 K CB 0.435 32.919 32.500 -0.027 0.000 0.842 288 K HN -0.032 nan 8.250 nan 0.000 0.526 289 I N -0.006 120.576 120.570 0.021 0.000 2.729 289 I HA 0.037 4.096 4.170 -0.184 0.000 0.256 289 I C 0.433 176.583 176.117 0.054 0.000 1.115 289 I CA 0.363 61.684 61.300 0.035 0.000 1.446 289 I CB 0.175 38.202 38.000 0.046 0.000 1.176 289 I HN -0.057 nan 8.210 nan 0.000 0.446 290 L N 2.184 123.457 121.223 0.083 0.000 2.472 290 L HA 0.195 4.425 4.340 -0.184 0.000 0.260 290 L C -1.858 175.002 176.870 -0.016 0.000 1.209 290 L CA -1.795 53.050 54.840 0.007 0.000 0.817 290 L CB -0.597 41.441 42.059 -0.033 0.000 1.106 290 L HN -0.005 nan 8.230 nan 0.000 0.479 291 P HA 0.036 nan 4.420 nan 0.000 0.269 291 P C 0.287 177.571 177.300 -0.026 0.000 1.217 291 P CA 0.030 63.109 63.100 -0.034 0.000 0.783 291 P CB 0.408 32.080 31.700 -0.047 0.000 0.898 292 E N 1.244 121.432 120.200 -0.019 0.000 2.401 292 E HA -0.080 4.159 4.350 -0.184 0.000 0.199 292 E C 1.946 178.539 176.600 -0.012 0.000 1.023 292 E CA 1.579 57.972 56.400 -0.013 0.000 0.859 292 E CB -1.217 28.477 29.700 -0.010 0.000 0.780 292 E HN 0.708 nan 8.360 nan 0.000 0.523 293 G N -0.096 108.693 108.800 -0.018 0.000 2.887 293 G HA2 0.117 3.966 3.960 -0.184 0.000 0.211 293 G HA3 0.117 3.966 3.960 -0.184 0.000 0.211 293 G C 0.936 175.828 174.900 -0.014 0.000 1.152 293 G CA 0.597 45.688 45.100 -0.015 0.000 0.769 293 G HN 0.365 nan 8.290 nan 0.000 0.541 294 T N 3.697 118.237 114.554 -0.023 0.000 2.792 294 T HA 0.262 4.501 4.350 -0.184 0.000 0.286 294 T C -2.120 172.577 174.700 -0.006 0.000 0.970 294 T CA -0.585 61.497 62.100 -0.030 0.000 1.187 294 T CB 1.019 69.848 68.868 -0.064 0.000 0.915 294 T HN 0.019 nan 8.240 nan 0.000 0.529 295 P HA 0.035 nan 4.420 nan 0.000 0.265 295 P C 0.913 178.245 177.300 0.052 0.000 1.187 295 P CA -0.139 62.993 63.100 0.054 0.000 0.766 295 P CB 0.494 32.259 31.700 0.108 0.000 0.820 296 S N 2.354 118.091 115.700 0.061 0.000 2.383 296 S HA -0.123 4.237 4.470 -0.184 0.000 0.227 296 S C 1.824 176.476 174.600 0.087 0.000 1.026 296 S CA 0.817 59.053 58.200 0.059 0.000 0.981 296 S CB -0.990 62.245 63.200 0.058 0.000 0.818 296 S HN 0.335 nan 8.310 nan 0.000 0.472 297 L N 1.402 122.716 121.223 0.151 0.000 2.079 297 L HA -0.131 4.099 4.340 -0.184 0.000 0.210 297 L C 3.146 180.119 176.870 0.172 0.000 1.081 297 L CA 1.339 56.331 54.840 0.253 0.000 0.752 297 L CB -0.968 41.299 42.059 0.347 0.000 0.896 297 L HN 0.476 nan 8.230 nan 0.000 0.433 298 A N 0.242 123.111 122.820 0.082 0.000 1.902 298 A HA -0.180 4.030 4.320 -0.184 0.000 0.217 298 A C 2.148 179.536 177.584 -0.328 0.000 1.181 298 A CA 1.531 53.385 52.037 -0.306 0.000 0.623 298 A CB -0.535 18.384 19.000 -0.135 0.000 0.818 298 A HN 0.379 nan 8.150 nan 0.000 0.443 299 I N -0.534 119.922 120.570 -0.191 0.000 2.500 299 I HA -0.161 3.899 4.170 -0.184 0.000 0.252 299 I C 2.270 178.315 176.117 -0.120 0.000 1.142 299 I CA 1.343 62.525 61.300 -0.197 0.000 1.451 299 I CB -0.232 37.726 38.000 -0.070 0.000 1.093 299 I HN 0.433 nan 8.210 nan 0.000 0.430 300 D N 1.237 121.620 120.400 -0.027 0.000 2.117 300 D HA -0.199 4.330 4.640 -0.184 0.000 0.198 300 D C 2.218 178.496 176.300 -0.037 0.000 0.982 300 D CA 1.242 55.272 54.000 0.050 0.000 0.828 300 D CB 0.191 41.095 40.800 0.173 0.000 0.967 300 D HN 0.211 nan 8.370 nan 0.000 0.464 301 L N 0.810 121.890 121.223 -0.238 0.000 2.093 301 L HA -0.101 4.128 4.340 -0.184 0.000 0.208 301 L C 2.375 179.126 176.870 -0.198 0.000 1.085 301 L CA 1.130 55.684 54.840 -0.477 0.000 0.755 301 L CB -0.813 40.790 42.059 -0.760 0.000 0.904 301 L HN 0.084 nan 8.230 nan 0.000 0.435 302 L N -0.210 120.892 121.223 -0.202 0.000 2.046 302 L HA -0.208 4.021 4.340 -0.184 0.000 0.208 302 L C 2.372 179.086 176.870 -0.259 0.000 1.077 302 L CA 1.806 56.460 54.840 -0.309 0.000 0.747 302 L CB -0.648 40.982 42.059 -0.715 0.000 0.896 302 L HN 0.378 nan 8.230 nan 0.000 0.432 303 E N -1.069 119.043 120.200 -0.148 0.000 2.204 303 E HA -0.247 3.992 4.350 -0.184 0.000 0.195 303 E C 2.088 178.712 176.600 0.041 0.000 0.990 303 E CA 1.251 57.670 56.400 0.032 0.000 0.821 303 E CB -0.021 29.742 29.700 0.104 0.000 0.750 303 E HN 0.655 nan 8.360 nan 0.000 0.477 304 Q N -0.511 119.291 119.800 0.005 0.000 2.398 304 Q HA 0.039 4.268 4.340 -0.184 0.000 0.204 304 Q C 1.861 177.889 176.000 0.046 0.000 0.932 304 Q CA 0.395 56.220 55.803 0.036 0.000 0.916 304 Q CB 0.419 29.176 28.738 0.031 0.000 1.024 304 Q HN 0.351 nan 8.270 nan 0.000 0.504 305 I N 0.131 120.713 120.570 0.022 0.000 2.364 305 I HA -0.111 3.949 4.170 -0.184 0.000 0.241 305 I C 0.751 176.883 176.117 0.026 0.000 1.082 305 I CA 0.540 61.873 61.300 0.054 0.000 1.401 305 I CB 0.164 38.197 38.000 0.054 0.000 1.126 305 I HN 0.048 nan 8.210 nan 0.000 0.429 306 L N 3.825 124.987 121.223 -0.102 0.000 2.384 306 L HA 0.169 4.398 4.340 -0.184 0.000 0.258 306 L C -0.050 176.881 176.870 0.102 0.000 1.266 306 L CA 0.072 54.776 54.840 -0.227 0.000 1.162 306 L CB -0.686 41.117 42.059 -0.427 0.000 1.375 306 L HN 0.190 nan 8.230 nan 0.000 0.420 307 R N 0.475 121.138 120.500 0.273 0.000 2.664 307 R HA 0.225 4.455 4.340 -0.184 0.000 0.286 307 R C 0.163 176.684 176.300 0.367 0.000 0.967 307 R CA -0.776 55.469 56.100 0.242 0.000 0.933 307 R CB 1.501 31.920 30.300 0.199 0.000 1.146 307 R HN 0.176 nan 8.270 nan 0.000 0.468 308 Y N 1.160 121.626 120.300 0.277 0.000 2.163 308 Y HA -0.121 4.319 4.550 -0.183 0.000 0.288 308 Y C 0.450 176.407 175.900 0.094 0.000 1.136 308 Y CA 1.134 59.316 58.100 0.136 0.000 1.147 308 Y CB -0.124 38.386 38.460 0.083 0.000 0.987 308 Y HN 0.494 nan 8.280 nan 0.000 0.509 309 E N 1.362 121.728 120.200 0.277 0.000 2.238 309 E HA -0.008 4.231 4.350 -0.184 0.000 0.264 309 E C -1.811 174.891 176.600 0.170 0.000 1.136 309 E CA -0.976 55.533 56.400 0.181 0.000 0.929 309 E CB 0.330 30.120 29.700 0.149 0.000 1.010 309 E HN 0.193 nan 8.360 nan 0.000 0.440 310 P HA -0.242 nan 4.420 nan 0.000 0.214 310 P C 0.905 178.288 177.300 0.138 0.000 1.163 310 P CA 1.296 64.485 63.100 0.149 0.000 0.889 310 P CB 0.081 31.852 31.700 0.118 0.000 0.790 311 D N -0.927 119.538 120.400 0.109 0.000 2.389 311 D HA -0.155 4.375 4.640 -0.184 0.000 0.221 311 D C 1.426 177.785 176.300 0.098 0.000 0.974 311 D CA 0.928 54.984 54.000 0.093 0.000 0.923 311 D CB -0.452 40.391 40.800 0.072 0.000 0.892 311 D HN 0.153 nan 8.370 nan 0.000 0.518 312 L N 0.174 121.467 121.223 0.116 0.000 2.556 312 L HA 0.198 4.427 4.340 -0.184 0.000 0.226 312 L C 0.864 177.805 176.870 0.119 0.000 1.089 312 L CA -0.016 54.891 54.840 0.111 0.000 0.864 312 L CB -0.035 42.093 42.059 0.115 0.000 1.067 312 L HN -0.187 nan 8.230 nan 0.000 0.477 313 R N 0.277 120.866 120.500 0.147 0.000 2.638 313 R HA -0.007 4.222 4.340 -0.184 0.000 0.268 313 R C 0.245 176.614 176.300 0.114 0.000 1.006 313 R CA -0.015 56.178 56.100 0.155 0.000 1.088 313 R CB 0.197 30.621 30.300 0.208 0.000 0.950 313 R HN 0.084 nan 8.270 nan 0.000 0.419 314 I N 2.675 123.297 120.570 0.086 0.000 2.683 314 I HA -0.144 3.915 4.170 -0.184 0.000 0.286 314 I C 0.700 176.816 176.117 -0.003 0.000 1.175 314 I CA 0.282 61.598 61.300 0.026 0.000 1.429 314 I CB 0.274 38.259 38.000 -0.026 0.000 1.371 314 I HN 0.551 nan 8.210 nan 0.000 0.569 315 N N 8.802 127.493 118.700 -0.015 0.000 2.458 315 N HA 0.036 4.666 4.740 -0.184 0.000 0.258 315 N C -1.934 173.452 175.510 -0.207 0.000 1.219 315 N CA -1.037 51.989 53.050 -0.039 0.000 0.902 315 N CB 1.390 39.885 38.487 0.012 0.000 1.076 315 N HN 0.394 nan 8.380 nan 0.000 0.455 316 P HA -0.135 nan 4.420 nan 0.000 0.216 316 P C 0.577 177.537 177.300 -0.567 0.000 1.153 316 P CA 1.585 64.365 63.100 -0.534 0.000 0.858 316 P CB -0.029 31.397 31.700 -0.456 0.000 0.789 317 Y N -0.355 119.843 120.300 -0.170 0.000 2.263 317 Y HA -0.088 4.351 4.550 -0.184 0.000 0.292 317 Y C 2.443 178.267 175.900 -0.126 0.000 1.130 317 Y CA 0.731 58.744 58.100 -0.144 0.000 1.179 317 Y CB -1.112 37.287 38.460 -0.101 0.000 0.998 317 Y HN -0.046 nan 8.280 nan 0.000 0.532 318 E N 0.276 120.481 120.200 0.008 0.000 2.058 318 E HA -0.225 4.014 4.350 -0.184 0.000 0.194 318 E C 2.456 179.048 176.600 -0.013 0.000 0.997 318 E CA 1.279 57.683 56.400 0.008 0.000 0.801 318 E CB -0.534 29.169 29.700 0.005 0.000 0.746 318 E HN 0.424 nan 8.360 nan 0.000 0.450 319 A N 0.689 123.381 122.820 -0.214 0.000 1.933 319 A HA -0.155 4.055 4.320 -0.184 0.000 0.218 319 A C 2.267 179.868 177.584 0.029 0.000 1.175 319 A CA 1.587 53.464 52.037 -0.268 0.000 0.628 319 A CB -0.497 17.823 19.000 -1.133 0.000 0.814 319 A HN 0.192 nan 8.150 nan 0.000 0.444 320 M N -0.685 118.812 119.600 -0.172 0.000 2.213 320 M HA -0.113 4.257 4.480 -0.184 0.000 0.263 320 M C 2.102 178.550 176.300 0.246 0.000 1.062 320 M CA 1.280 56.493 55.300 -0.145 0.000 1.105 320 M CB -0.160 32.286 32.600 -0.257 0.000 1.385 320 M HN 0.452 nan 8.290 nan 0.000 0.417 321 A N -1.354 121.602 122.820 0.227 0.000 2.238 321 A HA -0.032 4.178 4.320 -0.184 0.000 0.208 321 A C 0.687 178.440 177.584 0.282 0.000 1.177 321 A CA 0.043 52.224 52.037 0.239 0.000 0.804 321 A CB -0.803 18.280 19.000 0.139 0.000 0.823 321 A HN 0.416 nan 8.150 nan 0.000 0.482 322 H N 0.563 119.816 119.070 0.304 0.000 2.764 322 H HA 0.138 4.583 4.556 -0.184 0.000 0.341 322 H C -1.839 173.634 175.328 0.242 0.000 1.072 322 H CA -1.478 54.713 56.048 0.239 0.000 1.444 322 H CB 1.256 31.140 29.762 0.203 0.000 1.458 322 H HN -0.004 nan 8.280 nan 0.000 0.572 323 P HA -0.208 nan 4.420 nan 0.000 0.219 323 P C 1.315 178.688 177.300 0.121 0.000 1.144 323 P CA 1.036 64.103 63.100 -0.055 0.000 0.806 323 P CB -0.292 31.291 31.700 -0.195 0.000 0.771 324 F N -0.888 119.152 119.950 0.149 0.000 2.333 324 F HA -0.105 4.312 4.527 -0.184 0.000 0.300 324 F C 1.184 176.841 175.800 -0.238 0.000 1.083 324 F CA 1.234 59.192 58.000 -0.070 0.000 1.395 324 F CB -0.433 38.427 39.000 -0.235 0.000 1.056 324 F HN -0.189 nan 8.300 nan 0.000 0.529 325 F N -0.405 119.636 119.950 0.151 0.000 2.664 325 F HA 0.167 4.583 4.527 -0.185 0.000 0.303 325 F C 1.599 177.434 175.800 0.058 0.000 1.092 325 F CA -0.343 57.691 58.000 0.057 0.000 1.305 325 F CB -0.649 38.518 39.000 0.277 0.000 1.054 325 F HN -0.167 nan 8.300 nan 0.000 0.565 326 D N -0.656 119.834 120.400 0.150 0.000 2.221 326 D HA -0.178 4.351 4.640 -0.184 0.000 0.204 326 D C 2.146 178.449 176.300 0.006 0.000 0.982 326 D CA 1.356 55.401 54.000 0.075 0.000 0.857 326 D CB -0.237 40.572 40.800 0.015 0.000 0.934 326 D HN 0.315 nan 8.370 nan 0.000 0.475 327 H N -0.177 118.885 119.070 -0.013 0.000 2.470 327 H HA 0.090 4.536 4.556 -0.184 0.000 0.289 327 H C 2.142 177.466 175.328 -0.007 0.000 1.033 327 H CA 0.478 56.508 56.048 -0.030 0.000 1.331 327 H CB 0.264 29.980 29.762 -0.077 0.000 1.414 327 H HN 0.189 nan 8.280 nan 0.000 0.545 328 L N -0.134 121.162 121.223 0.122 0.000 2.093 328 L HA -0.128 4.101 4.340 -0.184 0.000 0.208 328 L C 2.665 179.631 176.870 0.159 0.000 1.085 328 L CA 0.874 55.767 54.840 0.089 0.000 0.755 328 L CB -0.274 41.794 42.059 0.015 0.000 0.904 328 L HN 0.127 nan 8.230 nan 0.000 0.435 329 R N 0.250 120.855 120.500 0.174 0.000 2.092 329 R HA -0.063 4.167 4.340 -0.184 0.000 0.231 329 R C 0.714 177.018 176.300 0.007 0.000 1.119 329 R CA 0.714 56.876 56.100 0.103 0.000 0.970 329 R CB -0.257 30.077 30.300 0.055 0.000 0.864 329 R HN 0.353 nan 8.270 nan 0.000 0.440 330 N N 1.881 120.564 118.700 -0.028 0.000 3.105 330 N HA 0.023 4.652 4.740 -0.184 0.000 0.309 330 N C -0.515 174.995 175.510 0.001 0.000 1.291 330 N CA 0.298 53.309 53.050 -0.065 0.000 1.153 330 N CB 0.075 38.440 38.487 -0.203 0.000 1.447 330 N HN 0.059 nan 8.380 nan 0.000 0.555 350 I N 1.738 122.271 120.570 -0.062 0.000 2.406 350 I HA 0.545 4.605 4.170 -0.184 0.000 0.290 350 I C -1.848 174.215 176.117 -0.091 0.000 0.999 350 I CA -1.590 59.656 61.300 -0.091 0.000 1.124 350 I CB 1.824 39.766 38.000 -0.097 0.000 1.289 350 I HN 0.462 nan 8.210 nan 0.000 0.441 351 P HA 0.200 nan 4.420 nan 0.000 0.323 351 P C -1.136 176.067 177.300 -0.161 0.000 1.309 351 P CA -0.548 62.490 63.100 -0.104 0.000 0.739 351 P CB 0.522 32.174 31.700 -0.080 0.000 1.454 352 Q N -0.224 119.480 119.800 -0.161 0.000 2.288 352 Q HA 0.250 4.479 4.340 -0.184 0.000 0.258 352 Q C 0.596 176.396 176.000 -0.334 0.000 0.957 352 Q CA 0.110 55.784 55.803 -0.215 0.000 0.919 352 Q CB 1.283 29.922 28.738 -0.165 0.000 1.185 352 Q HN 0.403 nan 8.270 nan 0.000 0.408 353 L N 0.530 121.415 121.223 -0.563 0.000 2.730 353 L HA 0.187 4.417 4.340 -0.184 0.000 0.236 353 L C 0.491 176.764 176.870 -0.994 0.000 1.061 353 L CA 0.323 54.610 54.840 -0.923 0.000 0.898 353 L CB 0.424 41.472 42.059 -1.685 0.000 1.270 353 L HN 0.448 nan 8.230 nan 0.000 0.500 354 F N -0.268 119.458 119.950 -0.374 0.000 2.724 354 F HA 0.196 4.612 4.527 -0.184 0.000 0.310 354 F C 0.935 176.403 175.800 -0.555 0.000 1.107 354 F CA -1.000 56.675 58.000 -0.541 0.000 1.218 354 F CB -0.217 38.703 39.000 -0.134 0.000 1.042 354 F HN 0.074 nan 8.300 nan 0.000 0.540 355 N N 1.007 119.489 118.700 -0.364 0.000 3.243 355 N HA -0.016 4.614 4.740 -0.184 0.000 0.310 355 N C -0.565 174.843 175.510 -0.170 0.000 1.313 355 N CA -0.235 52.703 53.050 -0.187 0.000 1.204 355 N CB -1.129 37.281 38.487 -0.129 0.000 1.483 355 N HN -0.028 nan 8.380 nan 0.000 0.553 356 F N 1.093 121.107 119.950 0.107 0.000 2.607 356 F HA 0.029 4.446 4.527 -0.185 0.000 0.374 356 F C 1.675 177.526 175.800 0.086 0.000 1.104 356 F CA -0.451 57.614 58.000 0.108 0.000 1.296 356 F CB 0.111 39.178 39.000 0.111 0.000 1.085 356 F HN 0.168 nan 8.300 nan 0.000 0.584 357 S N 3.264 119.139 115.700 0.292 0.000 2.593 357 S HA 0.231 4.590 4.470 -0.184 0.000 0.269 357 S C -1.897 172.843 174.600 0.234 0.000 1.334 357 S CA -1.107 57.228 58.200 0.225 0.000 1.015 357 S CB 1.085 64.430 63.200 0.242 0.000 0.912 357 S HN 0.397 nan 8.310 nan 0.000 0.541 358 P HA -0.055 nan 4.420 nan 0.000 0.222 358 P C 0.986 178.382 177.300 0.160 0.000 1.147 358 P CA 0.777 63.964 63.100 0.145 0.000 0.790 358 P CB -0.147 31.625 31.700 0.121 0.000 0.780 359 Y N 1.464 121.845 120.300 0.135 0.000 2.133 359 Y HA -0.177 4.262 4.550 -0.185 0.000 0.287 359 Y C 2.108 178.091 175.900 0.138 0.000 1.134 359 Y CA 1.669 59.856 58.100 0.145 0.000 1.133 359 Y CB -0.628 37.963 38.460 0.219 0.000 0.987 359 Y HN -0.049 nan 8.280 nan 0.000 0.502 360 E N 0.235 120.548 120.200 0.189 0.000 2.058 360 E HA -0.242 3.998 4.350 -0.184 0.000 0.194 360 E C 2.207 178.686 176.600 -0.202 0.000 0.997 360 E CA 1.676 58.109 56.400 0.056 0.000 0.801 360 E CB -0.409 29.510 29.700 0.365 0.000 0.746 360 E HN 0.491 nan 8.360 nan 0.000 0.450 361 L N 0.731 121.894 121.223 -0.100 0.000 2.127 361 L HA -0.211 4.019 4.340 -0.184 0.000 0.211 361 L C 2.817 179.571 176.870 -0.192 0.000 1.089 361 L CA 1.290 56.034 54.840 -0.159 0.000 0.757 361 L CB -0.529 41.506 42.059 -0.040 0.000 0.899 361 L HN 0.219 nan 8.230 nan 0.000 0.434 362 S N -0.526 115.055 115.700 -0.198 0.000 2.453 362 S HA -0.078 4.281 4.470 -0.184 0.000 0.231 362 S C 2.018 176.462 174.600 -0.260 0.000 1.005 362 S CA 1.524 59.605 58.200 -0.199 0.000 0.949 362 S CB -0.291 62.803 63.200 -0.177 0.000 0.774 362 S HN 0.130 nan 8.310 nan 0.000 0.510 363 I N 0.768 121.119 120.570 -0.365 0.000 2.927 363 I HA 0.308 4.367 4.170 -0.184 0.000 0.268 363 I C 0.761 176.673 176.117 -0.342 0.000 1.153 363 I CA -0.483 60.610 61.300 -0.346 0.000 1.459 363 I CB -0.313 37.435 38.000 -0.421 0.000 1.149 363 I HN 0.395 nan 8.210 nan 0.000 0.443 364 I N 2.831 123.097 120.570 -0.506 0.000 2.598 364 I HA 0.123 4.183 4.170 -0.184 0.000 0.284 364 I C -2.024 173.908 176.117 -0.308 0.000 1.140 364 I CA -1.280 59.679 61.300 -0.569 0.000 1.420 364 I CB 0.015 37.559 38.000 -0.760 0.000 1.387 364 I HN 0.134 nan 8.210 nan 0.000 0.553 365 P HA 0.058 nan 4.420 nan 0.000 0.269 365 P C 0.908 178.135 177.300 -0.121 0.000 1.209 365 P CA -0.157 62.870 63.100 -0.123 0.000 0.776 365 P CB 0.795 32.456 31.700 -0.067 0.000 0.876 366 G N 1.285 110.030 108.800 -0.092 0.000 2.422 366 G HA2 -0.354 3.496 3.960 -0.184 0.000 0.218 366 G HA3 -0.354 3.496 3.960 -0.184 0.000 0.218 366 G C 1.585 176.449 174.900 -0.059 0.000 1.146 366 G CA 1.069 46.123 45.100 -0.078 0.000 0.769 366 G HN 0.635 nan 8.290 nan 0.000 0.547 367 N N 0.490 119.164 118.700 -0.044 0.000 2.058 367 N HA -0.103 4.527 4.740 -0.184 0.000 0.191 367 N C 2.397 177.892 175.510 -0.025 0.000 1.037 367 N CA 2.206 55.239 53.050 -0.027 0.000 0.848 367 N CB -0.753 37.725 38.487 -0.015 0.000 1.021 367 N HN 0.196 nan 8.380 nan 0.000 0.422 368 V N 0.466 120.361 119.914 -0.030 0.000 2.255 368 V HA -0.198 3.811 4.120 -0.184 0.000 0.247 368 V C 2.582 178.653 176.094 -0.038 0.000 1.051 368 V CA 1.770 64.059 62.300 -0.020 0.000 1.018 368 V CB -0.849 30.963 31.823 -0.018 0.000 0.641 368 V HN 0.589 nan 8.190 nan 0.000 0.445 369 L N 1.022 122.184 121.223 -0.101 0.000 2.013 369 L HA -0.249 3.980 4.340 -0.184 0.000 0.212 369 L C 2.181 179.019 176.870 -0.053 0.000 1.073 369 L CA 2.613 57.373 54.840 -0.133 0.000 0.753 369 L CB -0.963 40.983 42.059 -0.188 0.000 0.890 369 L HN 0.427 nan 8.230 nan 0.000 0.432 370 N N -1.000 117.674 118.700 -0.042 0.000 2.289 370 N HA -0.154 4.475 4.740 -0.184 0.000 0.184 370 N C 1.852 177.357 175.510 -0.008 0.000 1.016 370 N CA 1.148 54.182 53.050 -0.026 0.000 0.872 370 N CB 0.027 38.498 38.487 -0.027 0.000 0.973 370 N HN 0.350 nan 8.380 nan 0.000 0.433 371 R N -0.430 120.077 120.500 0.011 0.000 2.100 371 R HA 0.137 4.366 4.340 -0.184 0.000 0.220 371 R C 1.999 178.349 176.300 0.084 0.000 1.091 371 R CA 0.598 56.720 56.100 0.037 0.000 0.986 371 R CB -0.139 30.187 30.300 0.043 0.000 0.888 371 R HN 0.300 nan 8.270 nan 0.000 0.444 372 I N 1.477 122.115 120.570 0.113 0.000 2.179 372 I HA -0.215 3.845 4.170 -0.184 0.000 0.242 372 I C 1.085 177.318 176.117 0.193 0.000 1.088 372 I CA 1.010 62.449 61.300 0.233 0.000 1.357 372 I CB -0.136 38.023 38.000 0.266 0.000 1.051 372 I HN 0.022 nan 8.210 nan 0.000 0.409 373 L N 1.119 122.369 121.223 0.046 0.000 2.464 373 L HA 0.145 4.374 4.340 -0.184 0.000 0.264 373 L C -2.026 174.682 176.870 -0.269 0.000 1.199 373 L CA -1.714 53.010 54.840 -0.193 0.000 0.818 373 L CB -0.371 41.628 42.059 -0.101 0.000 1.102 373 L HN -0.113 nan 8.230 nan 0.000 0.473 374 P HA 0.183 nan 4.420 nan 0.000 0.273 374 P C -0.269 176.931 177.300 -0.166 0.000 1.250 374 P CA -0.441 62.489 63.100 -0.282 0.000 0.793 374 P CB 0.352 31.852 31.700 -0.334 0.000 1.011 375 K N 0.000 120.334 120.400 -0.110 0.000 2.780 375 K HA 0.000 4.209 4.320 -0.184 0.000 0.191 375 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 375 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 375 K HN 0.000 nan 8.250 nan 0.000 0.543