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 1ii6_1_B DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENIGXX XXXXXXXXXX XXXNQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNKPEV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 16 G C 0.000 174.899 174.900 -0.002 0.000 0.946 16 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 17 K N -0.019 120.380 120.400 -0.001 0.000 11.208 17 K HA -0.264 4.055 4.320 -0.002 0.000 0.528 17 K C 1.190 177.788 176.600 -0.004 0.000 0.393 17 K CA 2.134 58.418 56.287 -0.005 0.000 1.921 17 K CB -1.706 30.787 32.500 -0.012 0.000 0.787 17 K HN 0.439 nan 8.250 nan 0.000 1.252 18 N N 1.262 119.958 118.700 -0.006 0.000 2.353 18 N HA 0.169 4.908 4.740 -0.002 0.000 0.185 18 N C 0.469 175.987 175.510 0.013 0.000 1.098 18 N CA 0.400 53.446 53.050 -0.007 0.000 0.872 18 N CB 0.380 38.855 38.487 -0.021 0.000 0.970 18 N HN 0.397 nan 8.380 nan 0.000 0.467 19 I N 1.252 121.835 120.570 0.022 0.000 2.312 19 I HA 0.160 4.329 4.170 -0.002 0.000 0.290 19 I C 0.137 176.281 176.117 0.045 0.000 1.008 19 I CA -0.450 60.874 61.300 0.041 0.000 1.226 19 I CB 1.413 39.434 38.000 0.035 0.000 1.371 19 I HN -0.135 nan 8.210 nan 0.000 0.468 20 Q N 6.344 126.181 119.800 0.061 0.000 2.316 20 Q HA 0.597 4.936 4.340 -0.002 0.000 0.264 20 Q C -1.812 174.238 176.000 0.083 0.000 0.987 20 Q CA -0.644 55.200 55.803 0.069 0.000 0.852 20 Q CB 2.405 31.182 28.738 0.065 0.000 1.287 20 Q HN 0.493 nan 8.270 nan 0.000 0.448 21 V N 5.015 124.985 119.914 0.093 0.000 2.443 21 V HA 0.473 4.592 4.120 -0.002 0.000 0.293 21 V C -0.192 175.934 176.094 0.054 0.000 1.021 21 V CA -0.609 61.733 62.300 0.070 0.000 0.848 21 V CB 1.377 33.259 31.823 0.098 0.000 0.998 21 V HN 0.667 nan 8.190 nan 0.000 0.424 22 V N 3.462 123.376 119.914 -0.001 0.000 3.126 22 V HA 0.897 5.016 4.120 -0.002 0.000 0.314 22 V C -0.771 175.254 176.094 -0.114 0.000 1.138 22 V CA -0.808 61.493 62.300 0.002 0.000 1.034 22 V CB 2.366 34.309 31.823 0.200 0.000 1.075 22 V HN 0.429 nan 8.190 nan 0.000 0.442 23 V N 2.117 121.987 119.914 -0.072 0.000 2.656 23 V HA 0.661 4.780 4.120 -0.002 0.000 0.307 23 V C -0.255 175.934 176.094 0.158 0.000 1.051 23 V CA -0.620 61.639 62.300 -0.067 0.000 0.893 23 V CB 1.826 33.546 31.823 -0.171 0.000 0.999 23 V HN 1.040 nan 8.190 nan 0.000 0.426 24 R N 3.299 123.890 120.500 0.152 0.000 2.435 24 R HA 0.527 4.866 4.340 -0.002 0.000 0.308 24 R C -1.033 175.338 176.300 0.117 0.000 0.975 24 R CA -0.305 55.919 56.100 0.207 0.000 0.867 24 R CB 1.201 31.603 30.300 0.170 0.000 1.171 24 R HN 0.796 nan 8.270 nan 0.000 0.470 25 C N 5.843 125.212 119.300 0.116 0.000 2.369 25 C HA 0.493 4.952 4.460 -0.002 0.000 0.358 25 C C 0.595 175.623 174.990 0.063 0.000 1.274 25 C CA -0.627 58.432 59.018 0.069 0.000 1.935 25 C CB 0.014 27.795 27.740 0.068 0.000 2.431 25 C HN 0.999 nan 8.230 nan 0.000 0.545 26 R N 5.601 126.114 120.500 0.021 0.000 2.546 26 R HA 0.724 5.063 4.340 -0.002 0.000 0.266 26 R C -2.776 173.528 176.300 0.007 0.000 1.086 26 R CA -1.053 55.046 56.100 -0.001 0.000 1.160 26 R CB -0.167 30.103 30.300 -0.050 0.000 1.138 26 R HN 0.417 nan 8.270 nan 0.000 0.567 27 P HA 0.094 nan 4.420 nan 0.000 0.274 27 P C -0.792 176.572 177.300 0.107 0.000 1.246 27 P CA -0.399 62.755 63.100 0.090 0.000 0.795 27 P CB 0.290 32.021 31.700 0.051 0.000 1.006 28 F N 0.918 120.850 119.950 -0.030 0.000 2.586 28 F HA 0.059 4.585 4.527 -0.002 0.000 0.344 28 F C 1.625 177.396 175.800 -0.048 0.000 1.188 28 F CA 0.747 58.727 58.000 -0.034 0.000 1.359 28 F CB 0.006 38.987 39.000 -0.031 0.000 1.129 28 F HN 0.362 nan 8.300 nan 0.000 0.609 29 N N 1.287 120.056 118.700 0.114 0.000 2.457 29 N HA 0.393 5.132 4.740 -0.002 0.000 0.290 29 N C 0.524 176.071 175.510 0.062 0.000 1.232 29 N CA -0.856 52.219 53.050 0.043 0.000 0.852 29 N CB 1.558 40.033 38.487 -0.020 0.000 1.313 29 N HN 0.468 nan 8.380 nan 0.000 0.522 30 L N 0.326 121.563 121.223 0.024 0.000 1.978 30 L HA -0.304 4.035 4.340 -0.002 0.000 0.218 30 L C 2.829 179.712 176.870 0.022 0.000 1.075 30 L CA 2.352 57.203 54.840 0.018 0.000 0.767 30 L CB -0.983 41.075 42.059 -0.001 0.000 0.890 30 L HN 0.828 nan 8.230 nan 0.000 0.434 31 A N 0.004 122.829 122.820 0.009 0.000 1.903 31 A HA -0.288 4.031 4.320 -0.002 0.000 0.219 31 A C 2.151 179.748 177.584 0.020 0.000 1.191 31 A CA 2.303 54.343 52.037 0.004 0.000 0.638 31 A CB -0.672 18.321 19.000 -0.012 0.000 0.823 31 A HN 0.563 nan 8.150 nan 0.000 0.451 32 E N -0.964 119.261 120.200 0.041 0.000 2.077 32 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 32 E C 2.397 179.091 176.600 0.156 0.000 0.989 32 E CA 1.010 57.462 56.400 0.087 0.000 0.800 32 E CB -0.170 29.567 29.700 0.063 0.000 0.746 32 E HN 0.381 nan 8.360 nan 0.000 0.452 33 R N 1.110 121.702 120.500 0.153 0.000 2.070 33 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 33 R C 2.248 178.555 176.300 0.011 0.000 1.138 33 R CA 1.140 57.277 56.100 0.061 0.000 0.936 33 R CB -0.708 29.601 30.300 0.016 0.000 0.839 33 R HN -0.022 nan 8.270 nan 0.000 0.429 34 K N 0.953 121.359 120.400 0.010 0.000 2.286 34 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 34 K C 1.438 178.034 176.600 -0.007 0.000 1.045 34 K CA 1.531 57.816 56.287 -0.003 0.000 0.935 34 K CB -0.226 32.273 32.500 -0.002 0.000 0.737 34 K HN 0.240 nan 8.250 nan 0.000 0.460 35 A N -0.909 121.909 122.820 -0.003 0.000 2.275 35 A HA 0.200 4.519 4.320 -0.002 0.000 0.212 35 A C 0.374 177.934 177.584 -0.039 0.000 1.201 35 A CA 0.508 52.538 52.037 -0.011 0.000 0.843 35 A CB -0.075 18.923 19.000 -0.004 0.000 0.873 35 A HN 0.193 nan 8.150 nan 0.000 0.492 36 S N -1.311 114.356 115.700 -0.054 0.000 3.641 36 S HA -0.172 4.297 4.470 -0.002 0.000 0.346 36 S C 0.624 175.052 174.600 -0.287 0.000 1.074 36 S CA 0.338 58.464 58.200 -0.123 0.000 1.026 36 S CB -2.281 60.865 63.200 -0.090 0.000 0.908 36 S HN 1.642 nan 8.310 nan 0.000 0.479 37 A N 1.522 124.256 122.820 -0.143 0.000 2.466 37 A HA 0.427 4.746 4.320 -0.002 0.000 0.238 37 A C 0.392 177.867 177.584 -0.181 0.000 1.074 37 A CA 0.189 52.142 52.037 -0.140 0.000 0.774 37 A CB 0.173 19.221 19.000 0.080 0.000 1.015 37 A HN 0.565 nan 8.150 nan 0.000 0.498 38 H N 1.130 120.318 119.070 0.196 0.000 2.467 38 H HA 0.284 4.839 4.556 -0.001 0.000 0.326 38 H C 0.034 175.524 175.328 0.270 0.000 1.094 38 H CA -0.228 55.936 56.048 0.194 0.000 1.253 38 H CB 1.487 31.311 29.762 0.103 0.000 1.439 38 H HN 0.616 nan 8.280 nan 0.000 0.479 39 S N 2.239 118.215 115.700 0.460 0.000 2.488 39 S HA 0.097 4.566 4.470 -0.002 0.000 0.278 39 S C 1.010 175.746 174.600 0.227 0.000 1.259 39 S CA -0.609 57.850 58.200 0.432 0.000 1.061 39 S CB -0.394 63.062 63.200 0.427 0.000 0.910 39 S HN 0.544 nan 8.310 nan 0.000 0.491 40 I N 3.773 124.430 120.570 0.145 0.000 4.081 40 I HA 0.360 4.529 4.170 -0.002 0.000 0.333 40 I C -0.074 176.094 176.117 0.085 0.000 1.413 40 I CA -0.530 60.833 61.300 0.105 0.000 1.110 40 I CB 0.102 38.152 38.000 0.084 0.000 1.082 40 I HN 0.354 nan 8.210 nan 0.000 0.402 41 V N -1.523 118.443 119.914 0.088 0.000 2.680 41 V HA 0.727 4.846 4.120 -0.002 0.000 0.309 41 V C -0.755 175.395 176.094 0.093 0.000 1.052 41 V CA -0.437 61.913 62.300 0.084 0.000 0.908 41 V CB 1.997 33.858 31.823 0.064 0.000 1.001 41 V HN 0.269 nan 8.190 nan 0.000 0.431 42 E N 3.187 123.440 120.200 0.089 0.000 2.224 42 E HA 0.542 4.891 4.350 -0.002 0.000 0.265 42 E C -1.521 175.129 176.600 0.083 0.000 0.878 42 E CA -0.556 55.893 56.400 0.082 0.000 0.759 42 E CB 2.041 31.782 29.700 0.068 0.000 1.164 42 E HN 0.873 nan 8.360 nan 0.000 0.414 43 C N 2.275 121.623 119.300 0.079 0.000 2.281 43 C HA 0.338 4.797 4.460 -0.002 0.000 0.325 43 C C -0.207 174.817 174.990 0.057 0.000 1.282 43 C CA -0.762 58.301 59.018 0.076 0.000 1.640 43 C CB 0.254 28.043 27.740 0.081 0.000 2.288 43 C HN 0.653 nan 8.230 nan 0.000 0.507 44 D N 3.779 124.207 120.400 0.047 0.000 2.472 44 D HA 0.309 4.948 4.640 -0.002 0.000 0.234 44 D C -1.675 174.631 176.300 0.010 0.000 1.088 44 D CA -1.962 52.055 54.000 0.029 0.000 0.882 44 D CB 1.359 42.174 40.800 0.025 0.000 1.037 44 D HN 0.179 nan 8.370 nan 0.000 0.520 45 P HA -0.142 nan 4.420 nan 0.000 0.216 45 P C 1.536 178.816 177.300 -0.034 0.000 1.150 45 P CA 0.545 63.621 63.100 -0.039 0.000 0.837 45 P CB 0.529 32.217 31.700 -0.020 0.000 0.786 46 V N -0.359 119.548 119.914 -0.010 0.000 2.358 46 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 46 V C 2.193 178.281 176.094 -0.009 0.000 1.047 46 V CA 1.740 64.035 62.300 -0.007 0.000 1.035 46 V CB -0.874 30.950 31.823 0.002 0.000 0.658 46 V HN 0.063 nan 8.190 nan 0.000 0.452 47 R N -0.392 120.104 120.500 -0.006 0.000 2.310 47 R HA 0.125 4.464 4.340 -0.002 0.000 0.202 47 R C 0.405 176.700 176.300 -0.007 0.000 0.933 47 R CA -0.061 56.035 56.100 -0.007 0.000 1.054 47 R CB 0.027 30.324 30.300 -0.005 0.000 0.985 47 R HN 0.424 nan 8.270 nan 0.000 0.489 48 K N 1.260 121.656 120.400 -0.008 0.000 3.096 48 K HA -0.209 4.110 4.320 -0.002 0.000 0.266 48 K C -1.016 175.605 176.600 0.034 0.000 1.043 48 K CA 0.939 57.228 56.287 0.004 0.000 0.758 48 K CB -1.186 31.314 32.500 0.002 0.000 1.260 48 K HN 0.387 nan 8.250 nan 0.000 0.481 49 E N -0.226 119.998 120.200 0.040 0.000 2.312 49 E HA 0.565 4.914 4.350 -0.002 0.000 0.267 49 E C -0.760 175.906 176.600 0.111 0.000 0.894 49 E CA -1.167 55.266 56.400 0.054 0.000 0.773 49 E CB 2.603 32.312 29.700 0.014 0.000 1.241 49 E HN -0.045 nan 8.360 nan 0.000 0.432 50 V N 1.647 121.661 119.914 0.166 0.000 2.531 50 V HA 0.363 4.482 4.120 -0.002 0.000 0.301 50 V C -0.708 175.507 176.094 0.200 0.000 1.034 50 V CA -0.593 61.827 62.300 0.200 0.000 0.865 50 V CB 1.873 33.867 31.823 0.285 0.000 0.995 50 V HN 0.606 nan 8.190 nan 0.000 0.424 51 S N 3.307 119.091 115.700 0.142 0.000 2.482 51 S HA 0.768 5.237 4.470 -0.002 0.000 0.303 51 S C -0.610 174.061 174.600 0.119 0.000 1.091 51 S CA -0.600 57.671 58.200 0.118 0.000 1.057 51 S CB 2.023 65.261 63.200 0.064 0.000 1.031 51 S HN 0.454 nan 8.310 nan 0.000 0.485 52 V N 3.450 123.439 119.914 0.124 0.000 2.487 52 V HA 0.440 4.559 4.120 -0.002 0.000 0.298 52 V C -0.091 176.047 176.094 0.073 0.000 1.028 52 V CA -0.844 61.520 62.300 0.106 0.000 0.860 52 V CB 1.618 33.522 31.823 0.134 0.000 0.991 52 V HN 0.746 nan 8.190 nan 0.000 0.427 53 R N 2.358 122.895 120.500 0.062 0.000 2.242 53 R HA 0.308 4.647 4.340 -0.002 0.000 0.334 53 R C 1.024 177.347 176.300 0.039 0.000 1.071 53 R CA 0.325 56.451 56.100 0.043 0.000 0.922 53 R CB 0.947 31.272 30.300 0.042 0.000 1.023 53 R HN 0.953 nan 8.270 nan 0.000 0.458 54 T N -1.300 113.271 114.554 0.029 0.000 2.990 54 T HA 0.123 4.472 4.350 -0.002 0.000 0.249 54 T C 1.015 175.722 174.700 0.012 0.000 1.039 54 T CA -0.059 62.056 62.100 0.025 0.000 1.036 54 T CB 0.632 69.516 68.868 0.027 0.000 0.994 54 T HN 0.486 nan 8.240 nan 0.000 0.489 55 G N -0.144 108.659 108.800 0.006 0.000 2.437 55 G HA2 0.502 4.462 3.960 -0.002 0.000 0.319 55 G HA3 0.502 4.462 3.960 -0.002 0.000 0.319 55 G C 0.945 175.839 174.900 -0.009 0.000 1.158 55 G CA -0.379 44.720 45.100 -0.002 0.000 0.899 55 G HN 0.259 nan 8.290 nan 0.000 0.502 56 G N -0.252 108.538 108.800 -0.017 0.000 2.679 56 G HA2 0.141 4.100 3.960 -0.002 0.000 0.212 56 G HA3 0.141 4.100 3.960 -0.002 0.000 0.212 56 G C 0.854 175.739 174.900 -0.026 0.000 1.137 56 G CA 0.052 45.134 45.100 -0.030 0.000 0.787 56 G HN 0.797 nan 8.290 nan 0.000 0.534 57 L N -1.576 119.638 121.223 -0.015 0.000 3.487 57 L HA -0.194 4.145 4.340 -0.002 0.000 0.450 57 L C 0.954 177.817 176.870 -0.012 0.000 1.290 57 L CA 0.949 55.783 54.840 -0.011 0.000 0.874 57 L CB -2.016 40.038 42.059 -0.008 0.000 1.804 57 L HN 0.536 nan 8.230 nan 0.000 0.831 58 A N -2.281 120.532 122.820 -0.012 0.000 2.642 58 A HA 0.262 4.581 4.320 -0.002 0.000 0.164 58 A C 1.122 178.701 177.584 -0.009 0.000 1.594 58 A CA 0.602 52.632 52.037 -0.011 0.000 1.137 58 A CB 0.331 19.323 19.000 -0.013 0.000 1.353 58 A HN 0.435 nan 8.150 nan 0.000 0.450 59 D N 0.171 120.565 120.400 -0.010 0.000 2.617 59 D HA 0.080 4.719 4.640 -0.002 0.000 0.124 59 D C -0.112 176.183 176.300 -0.009 0.000 1.490 59 D CA 1.403 55.398 54.000 -0.009 0.000 1.487 59 D CB -0.048 40.747 40.800 -0.009 0.000 1.992 59 D HN 0.429 nan 8.370 nan 0.000 0.237 60 K N -0.201 120.194 120.400 -0.009 0.000 0.975 60 K HA -0.207 4.112 4.320 -0.002 0.000 0.771 60 K C -0.513 176.083 176.600 -0.008 0.000 2.087 60 K CA 1.089 57.372 56.287 -0.008 0.000 1.461 60 K CB -1.589 30.906 32.500 -0.007 0.000 2.591 60 K HN 0.184 nan 8.250 nan 0.000 0.353 61 S N 0.440 116.136 115.700 -0.007 0.000 2.846 61 S HA 0.256 4.725 4.470 -0.002 0.000 0.249 61 S C -0.902 173.690 174.600 -0.013 0.000 1.028 61 S CA 0.703 58.898 58.200 -0.009 0.000 1.043 61 S CB -0.230 62.967 63.200 -0.006 0.000 0.990 61 S HN 0.930 nan 8.310 nan 0.000 0.564 62 S N 0.697 116.390 115.700 -0.012 0.000 3.860 62 S HA -0.121 4.348 4.470 -0.002 0.000 0.712 62 S C 0.020 174.613 174.600 -0.013 0.000 1.287 62 S CA -0.065 58.126 58.200 -0.015 0.000 1.330 62 S CB -0.285 62.900 63.200 -0.024 0.000 0.442 62 S HN 0.753 nan 8.310 nan 0.000 0.798 63 R N 0.969 121.461 120.500 -0.013 0.000 2.896 63 R HA 0.604 4.943 4.340 -0.002 0.000 0.258 63 R C -0.167 176.116 176.300 -0.030 0.000 1.240 63 R CA -0.475 55.622 56.100 -0.005 0.000 1.109 63 R CB 0.222 30.522 30.300 0.001 0.000 1.081 63 R HN 0.518 nan 8.270 nan 0.000 0.562 64 K N 0.073 120.457 120.400 -0.026 0.000 2.601 64 K HA 0.225 4.544 4.320 -0.002 0.000 0.249 64 K C -1.705 174.820 176.600 -0.124 0.000 0.966 64 K CA -0.059 56.163 56.287 -0.108 0.000 0.827 64 K CB 2.000 34.478 32.500 -0.036 0.000 1.178 64 K HN 0.449 nan 8.250 nan 0.000 0.437 65 T N 3.925 118.324 114.554 -0.260 0.000 2.824 65 T HA 0.500 4.849 4.350 -0.002 0.000 0.280 65 T C -1.168 173.281 174.700 -0.419 0.000 0.995 65 T CA -0.287 61.697 62.100 -0.193 0.000 1.009 65 T CB 0.291 69.084 68.868 -0.126 0.000 0.955 65 T HN 0.334 nan 8.240 nan 0.000 0.452 66 Y N 0.585 120.785 120.300 -0.167 0.000 2.524 66 Y HA 0.607 5.156 4.550 -0.001 0.000 0.344 66 Y C 0.655 176.309 175.900 -0.409 0.000 1.012 66 Y CA -0.949 56.944 58.100 -0.346 0.000 1.068 66 Y CB 2.103 40.366 38.460 -0.329 0.000 1.249 66 Y HN 0.474 nan 8.280 nan 0.000 0.468 67 T N 2.783 117.071 114.554 -0.444 0.000 2.861 67 T HA 0.682 5.031 4.350 -0.002 0.000 0.287 67 T C -1.233 173.080 174.700 -0.645 0.000 1.003 67 T CA -0.605 61.275 62.100 -0.367 0.000 0.977 67 T CB 0.769 69.534 68.868 -0.171 0.000 0.996 67 T HN 0.302 nan 8.240 nan 0.000 0.448 68 F N 0.108 120.095 119.950 0.061 0.000 2.764 68 F HA 0.432 4.958 4.527 -0.001 0.000 0.347 68 F C 1.306 177.109 175.800 0.004 0.000 1.151 68 F CA -1.238 56.787 58.000 0.041 0.000 1.021 68 F CB 0.817 39.838 39.000 0.034 0.000 1.438 68 F HN 0.420 nan 8.300 nan 0.000 0.516 69 D N 0.091 120.627 120.400 0.227 0.000 2.224 69 D HA 0.057 4.696 4.640 -0.002 0.000 0.205 69 D C 0.099 176.422 176.300 0.038 0.000 0.965 69 D CA 1.672 55.732 54.000 0.101 0.000 0.852 69 D CB 0.373 41.228 40.800 0.091 0.000 0.947 69 D HN 0.238 nan 8.370 nan 0.000 0.494 70 M N -0.384 119.226 119.600 0.016 0.000 2.490 70 M HA 0.220 4.699 4.480 -0.002 0.000 0.286 70 M C -1.799 174.344 176.300 -0.260 0.000 1.185 70 M CA -0.525 54.657 55.300 -0.196 0.000 0.912 70 M CB 3.673 36.092 32.600 -0.302 0.000 1.744 70 M HN -0.443 nan 8.290 nan 0.000 0.494 71 V N 2.172 121.832 119.914 -0.423 0.000 2.577 71 V HA 0.573 4.692 4.120 -0.002 0.000 0.303 71 V C -1.511 174.308 176.094 -0.459 0.000 1.042 71 V CA -0.564 61.576 62.300 -0.268 0.000 0.872 71 V CB 1.927 33.731 31.823 -0.032 0.000 0.998 71 V HN 0.617 nan 8.190 nan 0.000 0.423 72 F N 2.736 122.723 119.950 0.062 0.000 2.375 72 F HA 0.708 5.235 4.527 -0.001 0.000 0.361 72 F C 1.080 176.916 175.800 0.060 0.000 1.117 72 F CA -0.476 57.559 58.000 0.058 0.000 1.037 72 F CB 1.571 40.604 39.000 0.054 0.000 1.192 72 F HN 0.620 nan 8.300 nan 0.000 0.452 73 G N 1.128 110.051 108.800 0.205 0.000 2.683 73 G HA2 0.347 4.306 3.960 -0.002 0.000 0.260 73 G HA3 0.347 4.306 3.960 -0.002 0.000 0.260 73 G C 0.988 175.978 174.900 0.150 0.000 1.238 73 G CA -0.060 45.129 45.100 0.149 0.000 0.934 73 G HN 0.820 nan 8.290 nan 0.000 0.534 74 A N -0.462 122.429 122.820 0.118 0.000 1.972 74 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 74 A C 2.554 180.195 177.584 0.095 0.000 1.169 74 A CA 2.496 54.595 52.037 0.103 0.000 0.635 74 A CB -0.648 18.416 19.000 0.108 0.000 0.810 74 A HN 1.253 nan 8.150 nan 0.000 0.446 75 S N -0.911 114.847 115.700 0.097 0.000 2.607 75 S HA 0.030 4.499 4.470 -0.002 0.000 0.224 75 S C 0.682 175.342 174.600 0.100 0.000 0.969 75 S CA 0.573 58.825 58.200 0.086 0.000 0.927 75 S CB -0.906 62.340 63.200 0.075 0.000 0.772 75 S HN 0.351 nan 8.310 nan 0.000 0.533 76 T N 3.798 118.429 114.554 0.128 0.000 2.871 76 T HA 0.132 4.481 4.350 -0.002 0.000 0.296 76 T C 0.217 174.973 174.700 0.094 0.000 0.998 76 T CA 0.340 62.519 62.100 0.131 0.000 1.162 76 T CB 0.365 69.342 68.868 0.181 0.000 0.947 76 T HN 0.393 nan 8.240 nan 0.000 0.536 77 K N 2.521 122.965 120.400 0.072 0.000 2.109 77 K HA 0.230 4.549 4.320 -0.002 0.000 0.243 77 K C 1.521 178.132 176.600 0.019 0.000 1.006 77 K CA -0.991 55.336 56.287 0.067 0.000 0.917 77 K CB 0.635 33.168 32.500 0.055 0.000 1.081 77 K HN 0.468 nan 8.250 nan 0.000 0.468 78 Q N 0.799 120.604 119.800 0.008 0.000 2.050 78 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 78 Q C 1.943 177.919 176.000 -0.040 0.000 0.980 78 Q CA 1.567 57.329 55.803 -0.069 0.000 0.840 78 Q CB -0.249 28.404 28.738 -0.140 0.000 0.898 78 Q HN 0.652 nan 8.270 nan 0.000 0.424 79 I N 1.240 121.803 120.570 -0.012 0.000 2.454 79 I HA -0.266 3.903 4.170 -0.002 0.000 0.254 79 I C 1.162 177.315 176.117 0.061 0.000 1.156 79 I CA 1.161 62.477 61.300 0.027 0.000 1.433 79 I CB 0.044 38.054 38.000 0.018 0.000 1.082 79 I HN 0.104 nan 8.210 nan 0.000 0.432 80 D N 0.070 120.482 120.400 0.020 0.000 2.123 80 D HA -0.125 4.514 4.640 -0.002 0.000 0.200 80 D C 2.324 178.579 176.300 -0.075 0.000 0.976 80 D CA 1.184 55.195 54.000 0.019 0.000 0.831 80 D CB -0.150 40.676 40.800 0.043 0.000 0.974 80 D HN 0.263 nan 8.370 nan 0.000 0.469 81 V N 0.928 120.709 119.914 -0.222 0.000 2.343 81 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 81 V C 2.243 178.235 176.094 -0.170 0.000 1.051 81 V CA 1.386 63.437 62.300 -0.415 0.000 1.036 81 V CB -0.652 30.926 31.823 -0.408 0.000 0.654 81 V HN 0.162 nan 8.190 nan 0.000 0.451 82 Y N 1.144 121.354 120.300 -0.150 0.000 2.089 82 Y HA -0.246 4.303 4.550 -0.001 0.000 0.282 82 Y C 2.778 178.649 175.900 -0.048 0.000 1.139 82 Y CA 2.006 60.050 58.100 -0.093 0.000 1.123 82 Y CB -0.250 38.161 38.460 -0.081 0.000 0.980 82 Y HN 0.027 nan 8.280 nan 0.000 0.493 83 R N -0.704 119.860 120.500 0.107 0.000 2.117 83 R HA -0.186 4.153 4.340 -0.002 0.000 0.243 83 R C 2.743 179.030 176.300 -0.021 0.000 1.143 83 R CA 1.652 57.787 56.100 0.058 0.000 0.968 83 R CB -0.503 29.864 30.300 0.110 0.000 0.863 83 R HN 0.292 nan 8.270 nan 0.000 0.444 84 S N -1.030 114.671 115.700 0.002 0.000 2.371 84 S HA -0.001 4.468 4.470 -0.002 0.000 0.221 84 S C 1.716 176.331 174.600 0.024 0.000 1.036 84 S CA 0.777 59.016 58.200 0.064 0.000 0.965 84 S CB 0.205 63.545 63.200 0.234 0.000 0.845 84 S HN 0.117 nan 8.310 nan 0.000 0.475 85 V N 1.049 120.939 119.914 -0.040 0.000 2.575 85 V HA 0.064 4.183 4.120 -0.002 0.000 0.242 85 V C 2.300 178.303 176.094 -0.151 0.000 1.045 85 V CA 1.107 63.376 62.300 -0.050 0.000 1.065 85 V CB -0.202 31.599 31.823 -0.036 0.000 0.717 85 V HN 0.362 nan 8.190 nan 0.000 0.467 86 V N -1.116 118.601 119.914 -0.328 0.000 2.379 86 V HA -0.182 3.937 4.120 -0.002 0.000 0.243 86 V C 2.558 178.403 176.094 -0.415 0.000 1.035 86 V CA 1.636 63.665 62.300 -0.452 0.000 1.035 86 V CB -0.680 30.645 31.823 -0.830 0.000 0.673 86 V HN 0.575 nan 8.190 nan 0.000 0.457 87 C N 0.506 119.521 119.300 -0.476 0.000 2.367 87 C HA -0.149 4.310 4.460 -0.002 0.000 0.276 87 C C 0.709 175.628 174.990 -0.119 0.000 1.195 87 C CA 1.938 60.813 59.018 -0.239 0.000 1.756 87 C CB -2.089 25.572 27.740 -0.133 0.000 2.046 87 C HN 0.448 nan 8.230 nan 0.000 0.453 88 P HA -0.081 nan 4.420 nan 0.000 0.216 88 P C 1.470 178.741 177.300 -0.049 0.000 1.150 88 P CA 1.441 64.511 63.100 -0.051 0.000 0.837 88 P CB -0.202 31.476 31.700 -0.037 0.000 0.786 89 I N -1.616 118.912 120.570 -0.070 0.000 2.252 89 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 89 I C 2.144 178.238 176.117 -0.039 0.000 1.102 89 I CA 0.956 62.224 61.300 -0.053 0.000 1.385 89 I CB -0.543 37.417 38.000 -0.067 0.000 1.064 89 I HN -0.058 nan 8.210 nan 0.000 0.414 90 L N 0.816 122.003 121.223 -0.059 0.000 2.141 90 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 90 L C 1.880 178.741 176.870 -0.014 0.000 1.094 90 L CA 1.900 56.722 54.840 -0.030 0.000 0.763 90 L CB -0.819 41.229 42.059 -0.018 0.000 0.908 90 L HN 0.149 nan 8.230 nan 0.000 0.437 91 D N -0.265 120.126 120.400 -0.015 0.000 2.123 91 D HA -0.256 4.383 4.640 -0.002 0.000 0.196 91 D C 2.042 178.358 176.300 0.027 0.000 0.992 91 D CA 1.545 55.545 54.000 -0.000 0.000 0.833 91 D CB 0.087 40.886 40.800 -0.002 0.000 0.954 91 D HN 0.574 nan 8.370 nan 0.000 0.455 92 E N 0.162 120.387 120.200 0.041 0.000 2.152 92 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 92 E C 2.062 178.760 176.600 0.162 0.000 0.983 92 E CA 0.383 56.854 56.400 0.118 0.000 0.818 92 E CB 0.225 29.961 29.700 0.059 0.000 0.758 92 E HN -0.026 nan 8.360 nan 0.000 0.467 93 V N 1.107 121.063 119.914 0.070 0.000 2.295 93 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 93 V C 2.295 178.379 176.094 -0.015 0.000 1.049 93 V CA 1.718 64.038 62.300 0.034 0.000 1.024 93 V CB -0.340 31.484 31.823 0.001 0.000 0.648 93 V HN 0.372 nan 8.190 nan 0.000 0.447 94 I N -0.844 119.709 120.570 -0.028 0.000 2.530 94 I HA -0.296 3.873 4.170 -0.002 0.000 0.257 94 I C 2.274 178.350 176.117 -0.068 0.000 1.179 94 I CA 1.579 62.840 61.300 -0.065 0.000 1.440 94 I CB -0.209 37.748 38.000 -0.070 0.000 1.087 94 I HN 0.309 nan 8.210 nan 0.000 0.440 95 M N -0.263 119.319 119.600 -0.029 0.000 2.619 95 M HA 0.052 4.531 4.480 -0.002 0.000 0.251 95 M C 1.118 177.271 176.300 -0.245 0.000 1.106 95 M CA 0.849 56.118 55.300 -0.053 0.000 1.086 95 M CB 0.277 32.940 32.600 0.104 0.000 1.465 95 M HN 0.400 nan 8.290 nan 0.000 0.506 96 G N -0.135 108.515 108.800 -0.251 0.000 2.173 96 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.174 96 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.174 96 G C -0.697 173.890 174.900 -0.521 0.000 1.025 96 G CA -0.674 44.203 45.100 -0.371 0.000 0.706 96 G HN 0.369 nan 8.290 nan 0.000 0.499 97 Y N -0.434 119.838 120.300 -0.048 0.000 2.621 97 Y HA 0.708 5.257 4.550 -0.001 0.000 0.334 97 Y C 0.356 176.228 175.900 -0.046 0.000 1.074 97 Y CA -1.605 56.470 58.100 -0.041 0.000 1.149 97 Y CB 1.364 39.805 38.460 -0.031 0.000 1.302 97 Y HN 0.073 nan 8.280 nan 0.000 0.501 98 N N 0.327 119.120 118.700 0.155 0.000 2.424 98 N HA 0.533 5.272 4.740 -0.002 0.000 0.271 98 N C -1.565 173.971 175.510 0.043 0.000 0.985 98 N CA -0.169 52.915 53.050 0.057 0.000 0.921 98 N CB 0.799 39.304 38.487 0.030 0.000 1.149 98 N HN 0.487 nan 8.380 nan 0.000 0.492 99 C N 0.512 119.819 119.300 0.013 0.000 2.848 99 C HA 0.775 5.234 4.460 -0.002 0.000 0.317 99 C C -0.114 174.844 174.990 -0.053 0.000 1.260 99 C CA -0.604 58.409 59.018 -0.009 0.000 1.656 99 C CB 1.946 29.682 27.740 -0.007 0.000 2.174 99 C HN 0.589 nan 8.230 nan 0.000 0.479 100 T N 1.672 116.174 114.554 -0.086 0.000 2.912 100 T HA 0.675 5.024 4.350 -0.002 0.000 0.299 100 T C -1.072 173.477 174.700 -0.252 0.000 1.052 100 T CA -0.237 61.731 62.100 -0.221 0.000 0.996 100 T CB 1.084 69.746 68.868 -0.343 0.000 1.070 100 T HN 0.489 nan 8.240 nan 0.000 0.465 101 I N 2.673 123.044 120.570 -0.331 0.000 2.499 101 I HA 0.497 4.666 4.170 -0.002 0.000 0.288 101 I C -1.208 174.746 176.117 -0.271 0.000 1.048 101 I CA -0.773 60.409 61.300 -0.196 0.000 1.062 101 I CB 1.515 39.462 38.000 -0.089 0.000 1.238 101 I HN 0.503 nan 8.210 nan 0.000 0.426 102 F N 3.987 123.966 119.950 0.049 0.000 2.470 102 F HA 0.765 5.291 4.527 -0.001 0.000 0.329 102 F C 0.434 176.275 175.800 0.069 0.000 1.072 102 F CA -0.756 57.283 58.000 0.065 0.000 0.989 102 F CB 1.802 40.855 39.000 0.088 0.000 1.193 102 F HN 0.386 nan 8.300 nan 0.000 0.481 103 A N 2.354 125.342 122.820 0.280 0.000 2.332 103 A HA 0.598 4.917 4.320 -0.002 0.000 0.300 103 A C -2.072 175.630 177.584 0.196 0.000 1.153 103 A CA -0.513 51.634 52.037 0.183 0.000 0.764 103 A CB 0.293 19.358 19.000 0.108 0.000 1.174 103 A HN 0.686 nan 8.150 nan 0.000 0.467 104 Y N 2.000 122.322 120.300 0.037 0.000 2.429 104 Y HA 0.703 5.252 4.550 -0.001 0.000 0.342 104 Y C 0.303 176.157 175.900 -0.077 0.000 1.004 104 Y CA 0.214 58.286 58.100 -0.046 0.000 1.075 104 Y CB 1.910 40.299 38.460 -0.117 0.000 1.214 104 Y HN 1.380 nan 8.280 nan 0.000 0.455 105 G N 4.153 112.650 108.800 -0.506 0.000 2.337 105 G HA2 0.093 4.052 3.960 -0.002 0.000 0.298 105 G HA3 0.093 4.052 3.960 -0.002 0.000 0.298 105 G C -1.931 172.802 174.900 -0.279 0.000 1.335 105 G CA -1.133 43.812 45.100 -0.259 0.000 0.875 105 G HN 0.794 nan 8.290 nan 0.000 0.579 106 Q N 0.041 119.749 119.800 -0.154 0.000 2.364 106 Q HA 0.427 4.766 4.340 -0.002 0.000 0.267 106 Q C 0.331 176.274 176.000 -0.095 0.000 0.999 106 Q CA 0.126 55.856 55.803 -0.122 0.000 0.886 106 Q CB 0.338 29.029 28.738 -0.078 0.000 1.243 106 Q HN 0.532 nan 8.270 nan 0.000 0.415 107 T N 2.831 117.334 114.554 -0.085 0.000 2.933 107 T HA 0.211 4.560 4.350 -0.002 0.000 0.306 107 T C 0.933 175.600 174.700 -0.054 0.000 1.045 107 T CA 1.080 63.142 62.100 -0.062 0.000 1.143 107 T CB 0.159 68.994 68.868 -0.055 0.000 1.003 107 T HN 0.966 nan 8.240 nan 0.000 0.540 108 G N 2.403 111.177 108.800 -0.043 0.000 2.176 108 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.253 108 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.253 108 G C 0.928 175.798 174.900 -0.050 0.000 0.979 108 G CA 0.733 45.806 45.100 -0.046 0.000 0.641 108 G HN 0.991 nan 8.290 nan 0.000 0.530 109 T N -2.550 111.980 114.554 -0.041 0.000 3.057 109 T HA 0.471 4.820 4.350 -0.002 0.000 0.254 109 T C 1.987 176.683 174.700 -0.006 0.000 1.094 109 T CA 1.545 63.623 62.100 -0.036 0.000 1.088 109 T CB 0.649 69.497 68.868 -0.033 0.000 0.934 109 T HN 2.121 nan 8.240 nan 0.000 0.497 110 G N 1.157 109.970 108.800 0.022 0.000 2.148 110 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.120 110 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.120 110 G C 0.640 175.617 174.900 0.127 0.000 1.034 110 G CA 0.078 45.237 45.100 0.098 0.000 0.710 110 G HN 0.429 nan 8.290 nan 0.000 0.495 111 K N -0.203 120.241 120.400 0.073 0.000 2.002 111 K HA -0.052 4.267 4.320 -0.002 0.000 0.209 111 K C 2.492 179.134 176.600 0.070 0.000 1.048 111 K CA 1.924 58.249 56.287 0.064 0.000 0.930 111 K CB -0.240 32.282 32.500 0.035 0.000 0.714 111 K HN 0.271 nan 8.250 nan 0.000 0.438 112 T N 0.976 115.576 114.554 0.076 0.000 2.857 112 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 112 T C 1.446 176.190 174.700 0.072 0.000 1.048 112 T CA 0.811 62.948 62.100 0.062 0.000 1.139 112 T CB -0.272 68.634 68.868 0.063 0.000 0.874 112 T HN 0.164 nan 8.240 nan 0.000 0.455 113 F N 2.156 122.099 119.950 -0.011 0.000 2.171 113 F HA -0.141 4.385 4.527 -0.002 0.000 0.300 113 F C 2.330 178.118 175.800 -0.020 0.000 1.090 113 F CA 1.203 59.195 58.000 -0.014 0.000 1.293 113 F CB -0.663 38.329 39.000 -0.013 0.000 1.013 113 F HN 0.051 nan 8.300 nan 0.000 0.486 114 T N 0.127 114.681 114.554 -0.001 0.000 2.770 114 T HA -0.153 4.196 4.350 -0.002 0.000 0.263 114 T C 1.829 176.455 174.700 -0.124 0.000 1.039 114 T CA 1.538 63.585 62.100 -0.088 0.000 1.142 114 T CB -0.223 68.654 68.868 0.015 0.000 0.868 114 T HN 0.177 nan 8.240 nan 0.000 0.435 115 M N 1.482 121.038 119.600 -0.074 0.000 2.200 115 M HA 0.006 4.486 4.480 -0.002 0.000 0.265 115 M C 1.865 178.076 176.300 -0.149 0.000 1.066 115 M CA 1.437 56.684 55.300 -0.088 0.000 1.127 115 M CB -0.092 32.484 32.600 -0.040 0.000 1.379 115 M HN 0.425 nan 8.290 nan 0.000 0.420 116 E N -2.637 117.474 120.200 -0.149 0.000 2.441 116 E HA 0.463 4.812 4.350 -0.002 0.000 0.212 116 E C 1.091 177.588 176.600 -0.172 0.000 0.840 116 E CA 0.295 56.589 56.400 -0.175 0.000 1.143 116 E CB -0.049 29.570 29.700 -0.134 0.000 1.153 116 E HN 0.344 nan 8.360 nan 0.000 0.539 117 G N 0.948 109.619 108.800 -0.216 0.000 2.632 117 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.224 117 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.224 117 G C -0.809 174.031 174.900 -0.099 0.000 1.341 117 G CA -0.043 44.862 45.100 -0.325 0.000 0.880 117 G HN 0.256 nan 8.290 nan 0.000 0.566 118 E N -0.619 119.548 120.200 -0.056 0.000 2.433 118 E HA 0.653 5.002 4.350 -0.002 0.000 0.273 118 E C -0.216 176.393 176.600 0.015 0.000 0.950 118 E CA -0.986 55.443 56.400 0.050 0.000 0.796 118 E CB 1.648 31.445 29.700 0.161 0.000 1.330 118 E HN 0.588 nan 8.360 nan 0.000 0.455 119 R N 0.404 120.898 120.500 -0.010 0.000 2.514 119 R HA 0.461 4.800 4.340 -0.002 0.000 0.301 119 R C -0.824 175.451 176.300 -0.041 0.000 0.962 119 R CA -0.772 55.288 56.100 -0.068 0.000 0.882 119 R CB 1.754 31.952 30.300 -0.170 0.000 1.143 119 R HN 0.337 nan 8.270 nan 0.000 0.452 120 S N 3.849 119.523 115.700 -0.043 0.000 2.498 120 S HA 0.042 4.511 4.470 -0.002 0.000 0.281 120 S C -1.484 173.097 174.600 -0.032 0.000 1.265 120 S CA -0.856 57.328 58.200 -0.028 0.000 1.071 120 S CB 0.785 63.964 63.200 -0.035 0.000 0.894 120 S HN 0.447 nan 8.310 nan 0.000 0.491 121 P HA -0.111 nan 4.420 nan 0.000 0.222 121 P C 0.214 177.503 177.300 -0.018 0.000 1.139 121 P CA 1.304 64.392 63.100 -0.020 0.000 0.790 121 P CB 0.182 31.875 31.700 -0.011 0.000 0.757 122 N N -2.221 116.473 118.700 -0.010 0.000 3.506 122 N HA 0.105 4.844 4.740 -0.002 0.000 0.331 122 N C -0.901 174.626 175.510 0.029 0.000 1.631 122 N CA -0.778 52.274 53.050 0.003 0.000 0.786 122 N CB 0.339 38.836 38.487 0.015 0.000 2.023 122 N HN -0.154 nan 8.380 nan 0.000 0.621 123 E N 1.240 121.476 120.200 0.060 0.000 2.032 123 E HA -0.250 4.099 4.350 -0.002 0.000 0.352 123 E C 0.219 176.950 176.600 0.219 0.000 0.649 123 E CA 0.794 57.276 56.400 0.137 0.000 1.307 123 E CB 0.218 30.111 29.700 0.322 0.000 0.491 123 E HN 0.453 nan 8.360 nan 0.000 0.414 124 E N 2.791 123.062 120.200 0.117 0.000 2.276 124 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 124 E C -0.517 176.193 176.600 0.182 0.000 0.983 124 E CA 0.069 56.518 56.400 0.082 0.000 0.861 124 E CB 0.268 29.945 29.700 -0.038 0.000 0.817 124 E HN 0.664 nan 8.360 nan 0.000 0.485 125 Y N 0.300 120.447 120.300 -0.254 0.000 3.178 125 Y HA -0.223 4.326 4.550 -0.001 0.000 0.200 125 Y C 0.101 175.606 175.900 -0.658 0.000 1.427 125 Y CA 0.963 58.801 58.100 -0.436 0.000 1.250 125 Y CB -2.840 35.515 38.460 -0.176 0.000 1.421 125 Y HN -0.044 nan 8.280 nan 0.000 0.506 126 T N 0.692 114.950 114.554 -0.493 0.000 2.571 126 T HA 0.094 4.443 4.350 -0.002 0.000 0.239 126 T C 0.451 174.964 174.700 -0.313 0.000 1.092 126 T CA 1.807 63.692 62.100 -0.357 0.000 1.546 126 T CB -0.551 68.150 68.868 -0.279 0.000 1.090 126 T HN 1.038 nan 8.240 nan 0.000 0.510 127 W N 1.709 123.020 121.300 0.019 0.000 0.504 127 W HA 0.099 4.758 4.660 -0.002 0.000 0.133 127 W C -0.656 175.875 176.519 0.020 0.000 0.584 127 W CA -0.018 57.328 57.345 0.003 0.000 0.140 127 W CB -0.949 28.518 29.460 0.013 0.000 0.607 127 W HN 0.601 nan 8.180 nan 0.000 0.299 128 E N 2.563 123.099 120.200 0.560 0.000 2.176 128 E HA 0.300 4.650 4.350 -0.002 0.000 0.267 128 E C 0.251 176.967 176.600 0.194 0.000 0.893 128 E CA -0.538 56.084 56.400 0.370 0.000 0.761 128 E CB 1.051 31.021 29.700 0.450 0.000 1.133 128 E HN 0.058 nan 8.360 nan 0.000 0.409 129 E N 3.133 123.416 120.200 0.140 0.000 2.529 129 E HA -0.099 4.251 4.350 -0.002 0.000 0.259 129 E C -0.201 176.435 176.600 0.060 0.000 0.966 129 E CA 0.322 56.792 56.400 0.117 0.000 0.937 129 E CB 0.464 30.201 29.700 0.061 0.000 0.923 129 E HN 0.522 nan 8.360 nan 0.000 0.468 130 D N 4.174 124.614 120.400 0.066 0.000 2.531 130 D HA -0.043 4.596 4.640 -0.002 0.000 0.239 130 D C -1.612 174.679 176.300 -0.015 0.000 1.144 130 D CA -1.489 52.515 54.000 0.006 0.000 0.869 130 D CB 0.937 41.743 40.800 0.011 0.000 1.160 130 D HN 0.114 nan 8.370 nan 0.000 0.484 131 P HA -0.126 nan 4.420 nan 0.000 0.220 131 P C 1.089 178.375 177.300 -0.024 0.000 1.144 131 P CA 0.599 63.682 63.100 -0.027 0.000 0.800 131 P CB 0.258 31.943 31.700 -0.026 0.000 0.772 132 L N -1.841 119.370 121.223 -0.020 0.000 2.558 132 L HA 0.185 4.524 4.340 -0.002 0.000 0.225 132 L C 1.117 177.893 176.870 -0.157 0.000 1.128 132 L CA -0.277 54.542 54.840 -0.035 0.000 0.868 132 L CB -1.406 40.689 42.059 0.060 0.000 1.006 132 L HN -0.194 nan 8.230 nan 0.000 0.454 133 A N -0.267 122.493 122.820 -0.100 0.000 2.540 133 A HA 0.462 4.781 4.320 -0.002 0.000 0.239 133 A C 1.027 178.479 177.584 -0.219 0.000 1.061 133 A CA 0.572 52.545 52.037 -0.106 0.000 0.758 133 A CB -0.289 18.683 19.000 -0.046 0.000 0.991 133 A HN 0.317 nan 8.150 nan 0.000 0.502 134 G N 0.428 109.082 108.800 -0.244 0.000 2.543 134 G HA2 0.429 4.388 3.960 -0.002 0.000 0.267 134 G HA3 0.429 4.388 3.960 -0.002 0.000 0.267 134 G C 0.967 175.751 174.900 -0.192 0.000 1.406 134 G CA -0.336 44.604 45.100 -0.267 0.000 1.048 134 G HN 0.630 nan 8.290 nan 0.000 0.548 135 I N -0.223 120.267 120.570 -0.134 0.000 2.163 135 I HA -0.172 3.997 4.170 -0.002 0.000 0.243 135 I C 2.659 178.703 176.117 -0.122 0.000 1.085 135 I CA 1.020 62.298 61.300 -0.037 0.000 1.347 135 I CB -0.218 37.764 38.000 -0.030 0.000 1.044 135 I HN 0.358 nan 8.210 nan 0.000 0.408 136 I N 1.075 121.493 120.570 -0.254 0.000 2.099 136 I HA -0.219 3.950 4.170 -0.002 0.000 0.239 136 I C -0.192 175.676 176.117 -0.415 0.000 1.066 136 I CA 1.712 62.763 61.300 -0.415 0.000 1.324 136 I CB -1.870 35.727 38.000 -0.673 0.000 1.037 136 I HN 0.194 nan 8.210 nan 0.000 0.401 137 P HA -0.161 nan 4.420 nan 0.000 0.216 137 P C 1.474 178.352 177.300 -0.704 0.000 1.153 137 P CA 1.638 64.341 63.100 -0.661 0.000 0.848 137 P CB -0.199 31.117 31.700 -0.639 0.000 0.787 138 R N -0.425 119.791 120.500 -0.472 0.000 2.083 138 R HA -0.080 4.259 4.340 -0.002 0.000 0.237 138 R C 2.561 178.683 176.300 -0.296 0.000 1.137 138 R CA 2.156 57.978 56.100 -0.463 0.000 0.951 138 R CB -1.535 28.329 30.300 -0.726 0.000 0.851 138 R HN 0.209 nan 8.270 nan 0.000 0.434 139 T N 1.910 116.398 114.554 -0.110 0.000 2.635 139 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 139 T C 1.804 176.534 174.700 0.051 0.000 1.040 139 T CA 1.026 63.177 62.100 0.085 0.000 1.156 139 T CB -0.164 68.759 68.868 0.091 0.000 0.863 139 T HN 0.044 nan 8.240 nan 0.000 0.430 140 L N 0.583 121.802 121.223 -0.008 0.000 2.042 140 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 140 L C 2.330 179.405 176.870 0.342 0.000 1.076 140 L CA 1.993 56.922 54.840 0.147 0.000 0.749 140 L CB -1.280 40.837 42.059 0.097 0.000 0.893 140 L HN 0.553 nan 8.230 nan 0.000 0.432 141 H N -1.488 117.645 119.070 0.106 0.000 2.357 141 H HA -0.201 4.354 4.556 -0.002 0.000 0.301 141 H C 2.260 177.666 175.328 0.130 0.000 1.082 141 H CA 1.018 57.135 56.048 0.115 0.000 1.342 141 H CB 0.340 30.107 29.762 0.007 0.000 1.389 141 H HN 0.248 nan 8.280 nan 0.000 0.511 142 Q N 0.806 120.721 119.800 0.191 0.000 2.167 142 Q HA -0.067 4.272 4.340 -0.002 0.000 0.202 142 Q C 2.129 178.181 176.000 0.087 0.000 0.970 142 Q CA 0.791 56.670 55.803 0.126 0.000 0.855 142 Q CB 0.030 28.846 28.738 0.130 0.000 0.911 142 Q HN 0.494 nan 8.270 nan 0.000 0.438 143 I N -0.750 119.865 120.570 0.074 0.000 2.179 143 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 143 I C 1.433 177.437 176.117 -0.188 0.000 1.088 143 I CA 1.127 62.373 61.300 -0.091 0.000 1.357 143 I CB -0.253 37.667 38.000 -0.133 0.000 1.051 143 I HN 0.197 nan 8.210 nan 0.000 0.409 144 F N 1.157 121.137 119.950 0.050 0.000 2.134 144 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 144 F C 2.560 178.390 175.800 0.050 0.000 1.097 144 F CA 1.438 59.510 58.000 0.121 0.000 1.264 144 F CB -0.428 38.687 39.000 0.191 0.000 1.001 144 F HN 0.057 nan 8.300 nan 0.000 0.479 145 E N 0.145 120.468 120.200 0.204 0.000 2.047 145 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 145 E C 2.101 178.721 176.600 0.034 0.000 0.987 145 E CA 1.251 57.721 56.400 0.117 0.000 0.799 145 E CB -0.147 29.612 29.700 0.099 0.000 0.752 145 E HN 0.409 nan 8.360 nan 0.000 0.449 146 K N 0.584 120.971 120.400 -0.022 0.000 2.025 146 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 146 K C 2.209 178.724 176.600 -0.141 0.000 1.049 146 K CA 0.877 57.124 56.287 -0.066 0.000 0.933 146 K CB -0.064 32.394 32.500 -0.070 0.000 0.714 146 K HN 0.084 nan 8.250 nan 0.000 0.438 147 L N 0.638 121.671 121.223 -0.316 0.000 2.201 147 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 147 L C 2.188 178.930 176.870 -0.214 0.000 1.105 147 L CA 1.005 55.550 54.840 -0.491 0.000 0.775 147 L CB -0.623 40.631 42.059 -1.342 0.000 0.913 147 L HN 0.237 nan 8.230 nan 0.000 0.440 148 T N -1.221 113.311 114.554 -0.036 0.000 2.851 148 T HA -0.177 4.172 4.350 -0.002 0.000 0.262 148 T C 1.491 176.240 174.700 0.082 0.000 1.043 148 T CA 1.450 63.642 62.100 0.155 0.000 1.140 148 T CB -0.162 68.844 68.868 0.230 0.000 0.872 148 T HN 0.297 nan 8.240 nan 0.000 0.446 149 D N 2.103 122.528 120.400 0.042 0.000 2.221 149 D HA -0.103 4.536 4.640 -0.002 0.000 0.204 149 D C 1.584 177.896 176.300 0.019 0.000 0.982 149 D CA 1.050 55.068 54.000 0.030 0.000 0.857 149 D CB -0.273 40.538 40.800 0.018 0.000 0.934 149 D HN 0.702 nan 8.370 nan 0.000 0.475 150 N N -1.834 116.868 118.700 0.003 0.000 2.238 150 N HA 0.123 4.862 4.740 -0.002 0.000 0.222 150 N C 0.976 176.497 175.510 0.019 0.000 1.133 150 N CA 0.274 53.326 53.050 0.003 0.000 0.854 150 N CB 0.627 39.104 38.487 -0.017 0.000 1.041 150 N HN 0.096 nan 8.380 nan 0.000 0.510 151 G N 0.724 109.551 108.800 0.045 0.000 2.249 151 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.273 151 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.273 151 G C -0.088 174.864 174.900 0.087 0.000 1.036 151 G CA 0.548 45.691 45.100 0.072 0.000 0.824 151 G HN 0.425 nan 8.290 nan 0.000 0.504 152 T N 0.378 114.986 114.554 0.090 0.000 2.884 152 T HA 0.370 4.719 4.350 -0.002 0.000 0.298 152 T C 0.406 175.271 174.700 0.275 0.000 0.998 152 T CA -0.104 62.063 62.100 0.113 0.000 1.124 152 T CB 1.655 70.529 68.868 0.009 0.000 0.931 152 T HN 0.350 nan 8.240 nan 0.000 0.531 153 E N 2.563 122.883 120.200 0.201 0.000 2.223 153 E HA 0.424 4.773 4.350 -0.002 0.000 0.282 153 E C -0.893 175.871 176.600 0.274 0.000 1.046 153 E CA -0.342 56.169 56.400 0.186 0.000 0.857 153 E CB 0.334 30.087 29.700 0.088 0.000 1.055 153 E HN 0.522 nan 8.360 nan 0.000 0.409 154 F N 0.432 120.384 119.950 0.002 0.000 2.711 154 F HA 0.623 5.149 4.527 -0.002 0.000 0.313 154 F C -1.296 174.499 175.800 -0.009 0.000 1.141 154 F CA -1.151 56.842 58.000 -0.011 0.000 0.941 154 F CB 1.026 39.992 39.000 -0.057 0.000 1.349 154 F HN 0.168 nan 8.300 nan 0.000 0.464 155 S N 0.569 116.267 115.700 -0.002 0.000 2.536 155 S HA 0.852 5.321 4.470 -0.002 0.000 0.271 155 S C -1.899 172.734 174.600 0.055 0.000 1.134 155 S CA -0.714 57.429 58.200 -0.095 0.000 0.897 155 S CB 1.421 64.586 63.200 -0.059 0.000 1.094 155 S HN 0.888 nan 8.310 nan 0.000 0.473 156 V N 2.477 122.391 119.914 0.000 0.000 2.680 156 V HA 0.784 4.903 4.120 -0.002 0.000 0.309 156 V C -0.472 175.637 176.094 0.026 0.000 1.052 156 V CA -0.712 61.607 62.300 0.032 0.000 0.908 156 V CB 1.769 33.592 31.823 0.000 0.000 1.001 156 V HN 1.119 nan 8.190 nan 0.000 0.431 157 K N 3.034 123.452 120.400 0.031 0.000 2.502 157 K HA 0.903 5.222 4.320 -0.002 0.000 0.257 157 K C -1.505 175.078 176.600 -0.028 0.000 0.938 157 K CA -0.787 55.502 56.287 0.003 0.000 0.819 157 K CB 2.650 35.155 32.500 0.007 0.000 1.333 157 K HN 0.590 nan 8.250 nan 0.000 0.434 158 V N -1.521 118.348 119.914 -0.075 0.000 2.962 158 V HA 0.812 4.932 4.120 -0.002 0.000 0.313 158 V C -0.795 175.147 176.094 -0.254 0.000 1.099 158 V CA -0.493 61.676 62.300 -0.218 0.000 0.971 158 V CB 1.531 33.178 31.823 -0.293 0.000 1.028 158 V HN 1.050 nan 8.190 nan 0.000 0.430 159 S N 3.151 118.630 115.700 -0.368 0.000 2.570 159 S HA 0.923 5.392 4.470 -0.002 0.000 0.286 159 S C -1.224 173.164 174.600 -0.353 0.000 1.099 159 S CA -0.771 57.275 58.200 -0.257 0.000 0.913 159 S CB 1.892 65.004 63.200 -0.147 0.000 1.085 159 S HN 1.771 nan 8.310 nan 0.000 0.480 160 L N 2.219 123.337 121.223 -0.175 0.000 2.482 160 L HA 0.763 5.102 4.340 -0.002 0.000 0.269 160 L C -1.790 175.089 176.870 0.014 0.000 0.967 160 L CA -0.538 54.254 54.840 -0.081 0.000 0.851 160 L CB 1.511 43.567 42.059 -0.005 0.000 1.242 160 L HN 0.961 nan 8.230 nan 0.000 0.404 161 L N 1.983 123.235 121.223 0.050 0.000 2.350 161 L HA 0.970 5.309 4.340 -0.002 0.000 0.260 161 L C -0.853 176.098 176.870 0.134 0.000 1.015 161 L CA -0.490 54.405 54.840 0.092 0.000 0.821 161 L CB 2.053 44.156 42.059 0.075 0.000 1.370 161 L HN 0.692 nan 8.230 nan 0.000 0.416 162 E N 1.253 121.559 120.200 0.178 0.000 2.266 162 E HA 0.741 5.090 4.350 -0.002 0.000 0.268 162 E C -1.402 175.359 176.600 0.269 0.000 0.879 162 E CA -0.825 55.691 56.400 0.194 0.000 0.762 162 E CB 2.511 32.291 29.700 0.134 0.000 1.199 162 E HN 0.661 nan 8.360 nan 0.000 0.422 163 I N 3.027 123.751 120.570 0.255 0.000 2.362 163 I HA 0.328 4.497 4.170 -0.002 0.000 0.289 163 I C -1.372 174.877 176.117 0.219 0.000 0.994 163 I CA -1.115 60.346 61.300 0.268 0.000 1.158 163 I CB 1.089 39.256 38.000 0.278 0.000 1.315 163 I HN 0.591 nan 8.210 nan 0.000 0.451 164 Y N 6.791 127.176 120.300 0.141 0.000 2.354 164 Y HA 0.301 4.850 4.550 -0.002 0.000 0.330 164 Y C 0.313 176.260 175.900 0.078 0.000 1.011 164 Y CA -1.168 56.950 58.100 0.030 0.000 1.099 164 Y CB 1.085 39.503 38.460 -0.069 0.000 1.179 164 Y HN 0.712 nan 8.280 nan 0.000 0.442 165 N N 4.283 122.564 118.700 -0.698 0.000 2.714 165 N HA -0.221 4.518 4.740 -0.002 0.000 0.253 165 N C -0.309 175.101 175.510 -0.167 0.000 1.024 165 N CA 1.559 54.307 53.050 -0.504 0.000 0.726 165 N CB -0.524 37.549 38.487 -0.691 0.000 0.908 165 N HN 0.823 nan 8.380 nan 0.000 0.542 166 E N -2.454 117.705 120.200 -0.069 0.000 3.170 166 E HA -0.267 4.082 4.350 -0.002 0.000 0.284 166 E C -0.801 175.815 176.600 0.025 0.000 0.967 166 E CA 1.525 57.928 56.400 0.005 0.000 0.919 166 E CB -1.439 28.254 29.700 -0.012 0.000 1.469 166 E HN 0.829 nan 8.360 nan 0.000 0.444 167 E N 0.115 120.367 120.200 0.086 0.000 2.183 167 E HA 0.452 4.801 4.350 -0.002 0.000 0.271 167 E C -0.241 176.417 176.600 0.096 0.000 0.919 167 E CA -1.017 55.414 56.400 0.052 0.000 0.781 167 E CB 1.307 31.069 29.700 0.104 0.000 1.140 167 E HN -0.139 nan 8.360 nan 0.000 0.402 168 L N 2.781 123.932 121.223 -0.119 0.000 2.312 168 L HA 0.398 4.738 4.340 -0.002 0.000 0.281 168 L C -0.780 175.924 176.870 -0.277 0.000 1.070 168 L CA 0.093 54.905 54.840 -0.047 0.000 0.805 168 L CB -0.013 42.014 42.059 -0.054 0.000 1.174 168 L HN 0.445 nan 8.230 nan 0.000 0.434 169 F N 1.060 121.034 119.950 0.040 0.000 2.536 169 F HA 0.279 4.805 4.527 -0.002 0.000 0.322 169 F C 0.156 175.970 175.800 0.024 0.000 1.144 169 F CA -1.174 56.843 58.000 0.028 0.000 0.924 169 F CB 1.481 40.498 39.000 0.027 0.000 1.181 169 F HN 0.350 nan 8.300 nan 0.000 0.438 170 D N 3.780 124.271 120.400 0.152 0.000 2.339 170 D HA 0.175 4.814 4.640 -0.002 0.000 0.256 170 D C 0.693 177.054 176.300 0.101 0.000 1.214 170 D CA 0.289 54.346 54.000 0.095 0.000 0.877 170 D CB 1.021 41.851 40.800 0.051 0.000 1.111 170 D HN 0.592 nan 8.370 nan 0.000 0.478 171 L N 3.502 124.776 121.223 0.084 0.000 2.558 171 L HA 0.080 4.420 4.340 -0.002 0.000 0.225 171 L C 1.597 178.500 176.870 0.054 0.000 1.128 171 L CA 0.214 55.097 54.840 0.072 0.000 0.868 171 L CB 0.148 42.252 42.059 0.075 0.000 1.006 171 L HN 0.401 nan 8.230 nan 0.000 0.454 172 L N -1.073 120.174 121.223 0.040 0.000 2.766 172 L HA 0.162 4.501 4.340 -0.002 0.000 0.242 172 L C 0.726 177.613 176.870 0.029 0.000 1.136 172 L CA -0.139 54.719 54.840 0.030 0.000 0.933 172 L CB 0.025 42.090 42.059 0.010 0.000 1.241 172 L HN 0.179 nan 8.230 nan 0.000 0.522 173 N N 2.581 121.301 118.700 0.033 0.000 2.399 173 N HA 0.070 4.809 4.740 -0.002 0.000 0.259 173 N C -1.465 174.063 175.510 0.031 0.000 1.160 173 N CA -1.264 51.803 53.050 0.030 0.000 0.946 173 N CB 1.469 39.975 38.487 0.031 0.000 1.156 173 N HN -0.011 nan 8.380 nan 0.000 0.489 174 P HA -0.113 nan 4.420 nan 0.000 0.215 174 P C 0.561 177.876 177.300 0.025 0.000 1.153 174 P CA 1.015 64.131 63.100 0.027 0.000 0.853 174 P CB 0.393 32.108 31.700 0.024 0.000 0.788 175 S N 0.448 116.162 115.700 0.023 0.000 2.121 175 S HA 0.206 4.675 4.470 -0.002 0.000 0.211 175 S C 0.424 175.040 174.600 0.026 0.000 1.316 175 S CA 0.449 58.662 58.200 0.022 0.000 1.061 175 S CB -0.917 62.294 63.200 0.019 0.000 0.831 175 S HN 0.598 nan 8.310 nan 0.000 0.419 176 S N 1.911 117.626 115.700 0.025 0.000 3.517 176 S HA -0.159 4.310 4.470 -0.002 0.000 0.856 176 S C -0.530 174.091 174.600 0.035 0.000 1.185 176 S CA 0.308 58.525 58.200 0.029 0.000 0.946 176 S CB -1.284 61.934 63.200 0.031 0.000 0.834 176 S HN 0.763 nan 8.310 nan 0.000 0.279 177 D N 2.521 122.942 120.400 0.035 0.000 2.360 177 D HA 0.162 4.802 4.640 -0.002 0.000 0.242 177 D C 1.573 177.911 176.300 0.063 0.000 1.184 177 D CA -0.182 53.842 54.000 0.040 0.000 0.930 177 D CB 1.276 42.096 40.800 0.033 0.000 1.161 177 D HN 0.812 nan 8.370 nan 0.000 0.447 178 V N 1.418 121.370 119.914 0.062 0.000 2.392 178 V HA -0.253 3.866 4.120 -0.002 0.000 0.249 178 V C 2.175 178.375 176.094 0.175 0.000 1.059 178 V CA 2.953 65.307 62.300 0.089 0.000 1.051 178 V CB -0.825 31.015 31.823 0.029 0.000 0.658 178 V HN 0.757 nan 8.190 nan 0.000 0.455 179 S N -0.979 114.802 115.700 0.135 0.000 2.607 179 S HA 0.028 4.497 4.470 -0.002 0.000 0.224 179 S C 0.794 175.467 174.600 0.121 0.000 0.969 179 S CA 0.207 58.511 58.200 0.173 0.000 0.927 179 S CB -0.432 62.826 63.200 0.097 0.000 0.772 179 S HN 0.792 nan 8.310 nan 0.000 0.533 180 E N 2.331 122.582 120.200 0.084 0.000 2.259 180 E HA 0.171 4.520 4.350 -0.002 0.000 0.281 180 E C 0.016 176.526 176.600 -0.150 0.000 1.037 180 E CA -0.651 55.741 56.400 -0.013 0.000 0.854 180 E CB 0.505 30.209 29.700 0.007 0.000 1.051 180 E HN 0.406 nan 8.360 nan 0.000 0.409 181 R N 3.806 124.147 120.500 -0.266 0.000 2.691 181 R HA 0.503 4.842 4.340 -0.002 0.000 0.259 181 R C -0.277 175.876 176.300 -0.245 0.000 1.048 181 R CA -0.902 54.923 56.100 -0.458 0.000 1.086 181 R CB 0.501 30.493 30.300 -0.514 0.000 1.166 181 R HN 0.434 nan 8.270 nan 0.000 0.526 182 L N 1.415 122.497 121.223 -0.234 0.000 2.322 182 L HA 0.337 4.676 4.340 -0.002 0.000 0.279 182 L C 0.300 177.073 176.870 -0.162 0.000 1.036 182 L CA -0.792 53.966 54.840 -0.137 0.000 0.807 182 L CB 1.485 43.490 42.059 -0.090 0.000 1.226 182 L HN 0.461 nan 8.230 nan 0.000 0.433 183 Q N 2.622 122.325 119.800 -0.163 0.000 2.282 183 Q HA 0.618 4.957 4.340 -0.002 0.000 0.260 183 Q C -1.026 174.708 176.000 -0.444 0.000 0.964 183 Q CA -0.677 54.937 55.803 -0.316 0.000 0.880 183 Q CB 2.324 30.848 28.738 -0.357 0.000 1.286 183 Q HN 0.535 nan 8.270 nan 0.000 0.445 184 M N 1.988 121.300 119.600 -0.481 0.000 2.359 184 M HA 0.539 5.018 4.480 -0.002 0.000 0.322 184 M C -1.151 174.748 176.300 -0.669 0.000 1.166 184 M CA -0.260 54.814 55.300 -0.377 0.000 1.067 184 M CB 0.803 33.291 32.600 -0.187 0.000 1.523 184 M HN 0.583 nan 8.290 nan 0.000 0.467 185 F N -0.602 119.343 119.950 -0.007 0.000 2.608 185 F HA 0.298 4.824 4.527 -0.002 0.000 0.309 185 F C -0.374 175.423 175.800 -0.005 0.000 1.103 185 F CA -1.287 56.709 58.000 -0.006 0.000 0.954 185 F CB 1.314 40.309 39.000 -0.008 0.000 1.267 185 F HN 0.424 nan 8.300 nan 0.000 0.444 186 D N 1.337 121.854 120.400 0.195 0.000 2.414 186 D HA 0.030 4.669 4.640 -0.002 0.000 0.242 186 D C -0.630 175.726 176.300 0.093 0.000 1.129 186 D CA 0.363 54.425 54.000 0.104 0.000 0.885 186 D CB 1.093 41.939 40.800 0.076 0.000 1.198 186 D HN 0.384 nan 8.370 nan 0.000 0.437 187 D N 2.062 122.497 120.400 0.057 0.000 2.347 187 D HA 0.155 4.794 4.640 -0.002 0.000 0.235 187 D C -1.773 174.540 176.300 0.022 0.000 1.149 187 D CA -2.200 51.822 54.000 0.038 0.000 0.850 187 D CB 1.530 42.346 40.800 0.027 0.000 1.061 187 D HN -0.060 nan 8.370 nan 0.000 0.487 188 P HA -0.101 nan 4.420 nan 0.000 0.218 188 P C 0.951 178.254 177.300 0.005 0.000 1.146 188 P CA 1.053 64.157 63.100 0.007 0.000 0.813 188 P CB 0.286 31.985 31.700 -0.003 0.000 0.778 189 R N -1.962 118.541 120.500 0.004 0.000 2.236 189 R HA 0.079 4.418 4.340 -0.002 0.000 0.208 189 R C 0.411 176.713 176.300 0.004 0.000 1.036 189 R CA 0.482 56.584 56.100 0.003 0.000 1.001 189 R CB -0.312 29.989 30.300 0.003 0.000 0.896 189 R HN 0.167 nan 8.270 nan 0.000 0.464 190 N N -0.055 118.647 118.700 0.004 0.000 2.542 190 N HA 0.101 4.840 4.740 -0.002 0.000 0.288 190 N C -0.545 174.965 175.510 -0.000 0.000 1.115 190 N CA -0.316 52.734 53.050 0.000 0.000 0.924 190 N CB 1.421 39.906 38.487 -0.004 0.000 1.526 190 N HN -0.315 nan 8.380 nan 0.000 0.515 191 K N 1.154 121.554 120.400 0.000 0.000 2.209 191 K HA 0.096 4.415 4.320 -0.002 0.000 0.204 191 K C 1.316 177.907 176.600 -0.015 0.000 1.048 191 K CA 1.170 57.458 56.287 0.002 0.000 0.940 191 K CB 0.150 32.655 32.500 0.008 0.000 0.729 191 K HN 0.468 nan 8.250 nan 0.000 0.451 192 R N -0.199 120.281 120.500 -0.034 0.000 2.240 192 R HA 0.064 4.404 4.340 -0.002 0.000 0.203 192 R C 1.007 177.262 176.300 -0.076 0.000 1.011 192 R CA 0.472 56.525 56.100 -0.080 0.000 1.007 192 R CB 0.233 30.476 30.300 -0.095 0.000 0.911 192 R HN 0.129 nan 8.270 nan 0.000 0.468 193 G N 0.086 108.864 108.800 -0.038 0.000 2.522 193 G HA2 0.464 4.423 3.960 -0.002 0.000 0.304 193 G HA3 0.464 4.423 3.960 -0.002 0.000 0.304 193 G C -0.830 174.068 174.900 -0.004 0.000 1.210 193 G CA -0.338 44.747 45.100 -0.024 0.000 0.960 193 G HN -0.067 nan 8.290 nan 0.000 0.497 194 V N 0.252 120.170 119.914 0.007 0.000 3.114 194 V HA 0.434 4.553 4.120 -0.002 0.000 0.308 194 V C -0.954 175.167 176.094 0.046 0.000 1.168 194 V CA -0.785 61.532 62.300 0.028 0.000 1.015 194 V CB 2.198 34.029 31.823 0.014 0.000 1.050 194 V HN 0.542 nan 8.190 nan 0.000 0.433 195 I N 3.668 124.292 120.570 0.089 0.000 2.382 195 I HA 0.462 4.631 4.170 -0.002 0.000 0.286 195 I C -0.292 175.903 176.117 0.130 0.000 1.002 195 I CA -0.304 61.064 61.300 0.113 0.000 1.135 195 I CB 1.573 39.664 38.000 0.152 0.000 1.288 195 I HN 0.462 nan 8.210 nan 0.000 0.448 196 I N 5.725 126.341 120.570 0.078 0.000 2.276 196 I HA 0.138 4.307 4.170 -0.002 0.000 0.290 196 I C 0.582 176.747 176.117 0.081 0.000 1.109 196 I CA -0.826 60.505 61.300 0.050 0.000 1.229 196 I CB 0.302 38.311 38.000 0.015 0.000 1.452 196 I HN 0.430 nan 8.210 nan 0.000 0.497 197 K N 4.930 125.425 120.400 0.158 0.000 2.466 197 K HA 0.121 4.440 4.320 -0.002 0.000 0.278 197 K C 1.156 177.807 176.600 0.085 0.000 1.048 197 K CA 1.227 57.615 56.287 0.168 0.000 1.088 197 K CB 0.049 32.751 32.500 0.336 0.000 0.884 197 K HN 0.789 nan 8.250 nan 0.000 0.478 198 G N 3.117 111.952 108.800 0.057 0.000 2.162 198 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 198 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 198 G C -0.224 174.690 174.900 0.022 0.000 0.976 198 G CA 0.167 45.287 45.100 0.034 0.000 0.655 198 G HN 0.609 nan 8.290 nan 0.000 0.533 199 L N 1.117 122.353 121.223 0.021 0.000 2.462 199 L HA 0.649 4.988 4.340 -0.002 0.000 0.272 199 L C 0.586 177.457 176.870 0.003 0.000 1.166 199 L CA -0.563 54.282 54.840 0.009 0.000 0.880 199 L CB 0.773 42.835 42.059 0.005 0.000 1.142 199 L HN 0.265 nan 8.230 nan 0.000 0.473 200 E N 4.025 124.225 120.200 0.000 0.000 2.344 200 E HA 0.155 4.504 4.350 -0.002 0.000 0.270 200 E C -1.011 175.577 176.600 -0.021 0.000 1.021 200 E CA 0.422 56.820 56.400 -0.004 0.000 0.887 200 E CB 0.438 30.139 29.700 0.003 0.000 0.997 200 E HN 0.611 nan 8.360 nan 0.000 0.429 201 E N 4.750 124.939 120.200 -0.018 0.000 2.186 201 E HA 0.238 4.588 4.350 -0.002 0.000 0.255 201 E C -0.543 176.044 176.600 -0.021 0.000 0.881 201 E CA -0.699 55.682 56.400 -0.032 0.000 0.752 201 E CB 0.986 30.673 29.700 -0.021 0.000 1.176 201 E HN 0.416 nan 8.360 nan 0.000 0.421 202 I N 2.492 123.046 120.570 -0.027 0.000 2.395 202 I HA 0.120 4.289 4.170 -0.002 0.000 0.289 202 I C 0.802 176.909 176.117 -0.016 0.000 1.023 202 I CA -0.243 61.053 61.300 -0.007 0.000 1.350 202 I CB 0.917 38.922 38.000 0.008 0.000 1.409 202 I HN 0.355 nan 8.210 nan 0.000 0.507 203 T N 6.107 120.645 114.554 -0.027 0.000 2.884 203 T HA 0.339 4.688 4.350 -0.002 0.000 0.298 203 T C 0.212 174.820 174.700 -0.155 0.000 0.998 203 T CA -0.283 61.747 62.100 -0.117 0.000 1.124 203 T CB 0.996 69.751 68.868 -0.189 0.000 0.931 203 T HN 0.291 nan 8.240 nan 0.000 0.531 204 V N 4.385 124.227 119.914 -0.120 0.000 2.370 204 V HA 0.245 4.364 4.120 -0.002 0.000 0.283 204 V C 0.291 176.365 176.094 -0.033 0.000 1.023 204 V CA -0.527 61.786 62.300 0.022 0.000 0.857 204 V CB 0.977 32.947 31.823 0.246 0.000 0.985 204 V HN 0.947 nan 8.190 nan 0.000 0.443 205 H N 2.729 121.868 119.070 0.115 0.000 2.595 205 H HA 0.202 4.757 4.556 -0.002 0.000 0.265 205 H C 0.583 175.884 175.328 -0.046 0.000 0.953 205 H CA 0.523 56.618 56.048 0.078 0.000 1.197 205 H CB 0.378 30.152 29.762 0.021 0.000 1.438 205 H HN 0.854 nan 8.280 nan 0.000 0.531 206 N N -1.803 116.765 118.700 -0.219 0.000 2.823 206 N HA 0.166 4.905 4.740 -0.002 0.000 0.251 206 N C -0.389 174.599 175.510 -0.870 0.000 1.392 206 N CA -0.926 51.756 53.050 -0.613 0.000 0.864 206 N CB 1.813 40.161 38.487 -0.233 0.000 1.481 206 N HN -0.241 nan 8.380 nan 0.000 0.508 207 K N 0.013 119.861 120.400 -0.919 0.000 2.512 207 K HA -0.295 4.024 4.320 -0.002 0.000 0.227 207 K C 0.287 176.830 176.600 -0.095 0.000 0.699 207 K CA 2.645 58.655 56.287 -0.462 0.000 0.890 207 K CB -0.697 31.604 32.500 -0.332 0.000 0.354 207 K HN 0.917 nan 8.250 nan 0.000 0.998 208 D N 0.451 120.846 120.400 -0.008 0.000 2.429 208 D HA -0.162 4.477 4.640 -0.002 0.000 0.230 208 D C 1.171 177.543 176.300 0.120 0.000 1.005 208 D CA 0.888 55.016 54.000 0.213 0.000 0.963 208 D CB -0.275 40.672 40.800 0.245 0.000 0.872 208 D HN 0.416 nan 8.370 nan 0.000 0.524 209 E N 0.336 120.553 120.200 0.028 0.000 2.472 209 E HA -0.128 4.221 4.350 -0.002 0.000 0.200 209 E C 1.321 177.956 176.600 0.059 0.000 1.046 209 E CA 0.305 56.733 56.400 0.046 0.000 0.871 209 E CB 0.171 29.882 29.700 0.018 0.000 0.806 209 E HN 0.308 nan 8.360 nan 0.000 0.533 210 V N 0.369 120.285 119.914 0.003 0.000 2.515 210 V HA -0.242 3.877 4.120 -0.002 0.000 0.250 210 V C 1.608 177.658 176.094 -0.074 0.000 1.058 210 V CA 1.498 63.765 62.300 -0.056 0.000 1.064 210 V CB -0.749 30.936 31.823 -0.230 0.000 0.675 210 V HN 0.360 nan 8.190 nan 0.000 0.461 211 Y N 0.507 120.838 120.300 0.051 0.000 2.200 211 Y HA -0.208 4.341 4.550 -0.002 0.000 0.290 211 Y C 2.747 178.671 175.900 0.041 0.000 1.137 211 Y CA 1.663 59.781 58.100 0.031 0.000 1.163 211 Y CB -0.618 37.857 38.460 0.026 0.000 0.988 211 Y HN 0.244 nan 8.280 nan 0.000 0.518 212 Q N 0.209 120.126 119.800 0.195 0.000 2.084 212 Q HA -0.181 4.159 4.340 -0.002 0.000 0.202 212 Q C 2.090 178.156 176.000 0.110 0.000 0.978 212 Q CA 1.810 57.690 55.803 0.128 0.000 0.844 212 Q CB -0.271 28.527 28.738 0.099 0.000 0.898 212 Q HN 0.521 nan 8.270 nan 0.000 0.426 213 I N 0.321 120.959 120.570 0.113 0.000 2.353 213 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 213 I C 2.080 178.276 176.117 0.132 0.000 1.119 213 I CA 0.706 62.074 61.300 0.114 0.000 1.417 213 I CB -0.121 37.955 38.000 0.128 0.000 1.078 213 I HN 0.268 nan 8.210 nan 0.000 0.421 214 L N 0.323 121.631 121.223 0.142 0.000 2.141 214 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 214 L C 2.406 179.345 176.870 0.116 0.000 1.094 214 L CA 1.396 56.319 54.840 0.139 0.000 0.763 214 L CB -0.497 41.627 42.059 0.107 0.000 0.908 214 L HN 0.292 nan 8.230 nan 0.000 0.437 215 E N 0.185 120.451 120.200 0.111 0.000 2.072 215 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 215 E C 2.140 178.781 176.600 0.068 0.000 0.985 215 E CA 0.933 57.383 56.400 0.084 0.000 0.801 215 E CB 0.081 29.827 29.700 0.077 0.000 0.750 215 E HN 0.461 nan 8.360 nan 0.000 0.452 216 K N 0.310 120.753 120.400 0.071 0.000 2.057 216 K HA -0.105 4.214 4.320 -0.002 0.000 0.207 216 K C 2.297 178.932 176.600 0.058 0.000 1.049 216 K CA 1.232 57.554 56.287 0.058 0.000 0.931 216 K CB -0.332 32.202 32.500 0.058 0.000 0.714 216 K HN 0.131 nan 8.250 nan 0.000 0.440 217 G N 1.432 110.276 108.800 0.074 0.000 2.418 217 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 217 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 217 G C 1.694 176.630 174.900 0.061 0.000 1.158 217 G CA 0.953 46.098 45.100 0.075 0.000 0.771 217 G HN 0.358 nan 8.290 nan 0.000 0.545 218 A N 1.134 123.991 122.820 0.062 0.000 1.933 218 A HA 0.258 4.577 4.320 -0.002 0.000 0.218 218 A C 2.798 180.401 177.584 0.031 0.000 1.175 218 A CA 2.245 54.310 52.037 0.046 0.000 0.628 218 A CB -0.725 18.304 19.000 0.049 0.000 0.814 218 A HN 0.787 nan 8.150 nan 0.000 0.444 219 A N -0.338 122.501 122.820 0.032 0.000 1.930 219 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 219 A C 2.065 179.658 177.584 0.015 0.000 1.175 219 A CA 2.240 54.290 52.037 0.022 0.000 0.627 219 A CB -0.356 18.659 19.000 0.024 0.000 0.815 219 A HN 0.442 nan 8.150 nan 0.000 0.443 220 K N 0.098 120.511 120.400 0.022 0.000 2.097 220 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 220 K C 2.140 178.737 176.600 -0.004 0.000 1.050 220 K CA 1.617 57.914 56.287 0.017 0.000 0.938 220 K CB -0.287 32.233 32.500 0.035 0.000 0.718 220 K HN 0.422 nan 8.250 nan 0.000 0.442 221 R N -0.550 119.949 120.500 -0.002 0.000 2.081 221 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 221 R C 1.766 178.036 176.300 -0.051 0.000 1.131 221 R CA 2.080 58.162 56.100 -0.030 0.000 0.960 221 R CB -0.523 29.775 30.300 -0.003 0.000 0.856 221 R HN 0.193 nan 8.270 nan 0.000 0.436 222 T N -0.081 114.459 114.554 -0.024 0.000 2.708 222 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 222 T C 1.668 176.344 174.700 -0.040 0.000 1.037 222 T CA 1.912 63.999 62.100 -0.023 0.000 1.146 222 T CB -0.359 68.506 68.868 -0.005 0.000 0.865 222 T HN 0.393 nan 8.240 nan 0.000 0.435 223 T N 2.095 116.628 114.554 -0.035 0.000 2.684 223 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 223 T C 2.357 177.008 174.700 -0.081 0.000 1.036 223 T CA 1.340 63.416 62.100 -0.041 0.000 1.148 223 T CB -0.630 68.225 68.868 -0.021 0.000 0.863 223 T HN 0.440 nan 8.240 nan 0.000 0.436 224 A N 1.236 123.986 122.820 -0.117 0.000 1.978 224 A HA 0.127 4.446 4.320 -0.002 0.000 0.220 224 A C 2.596 180.002 177.584 -0.296 0.000 1.170 224 A CA 1.874 53.780 52.037 -0.219 0.000 0.636 224 A CB -0.977 17.845 19.000 -0.296 0.000 0.810 224 A HN 0.528 nan 8.150 nan 0.000 0.448 225 A N -1.110 121.571 122.820 -0.232 0.000 1.898 225 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 225 A C 2.315 179.782 177.584 -0.195 0.000 1.181 225 A CA 2.166 54.051 52.037 -0.253 0.000 0.620 225 A CB -1.178 17.784 19.000 -0.063 0.000 0.819 225 A HN 0.413 nan 8.150 nan 0.000 0.442 226 T N 0.676 115.170 114.554 -0.099 0.000 2.643 226 T HA -0.088 4.261 4.350 -0.002 0.000 0.264 226 T C 1.726 176.376 174.700 -0.083 0.000 1.045 226 T CA 1.656 63.722 62.100 -0.057 0.000 1.155 226 T CB -0.391 68.458 68.868 -0.032 0.000 0.863 226 T HN 0.356 nan 8.240 nan 0.000 0.420 227 L N -0.284 120.883 121.223 -0.093 0.000 2.418 227 L HA 0.214 4.553 4.340 -0.002 0.000 0.218 227 L C 1.837 178.641 176.870 -0.110 0.000 1.125 227 L CA 0.558 55.350 54.840 -0.079 0.000 0.835 227 L CB -0.174 41.855 42.059 -0.049 0.000 0.953 227 L HN 0.251 nan 8.230 nan 0.000 0.454 228 M N -1.358 118.124 119.600 -0.196 0.000 2.289 228 M HA 0.155 4.634 4.480 -0.002 0.000 0.335 228 M C 0.269 176.335 176.300 -0.390 0.000 0.961 228 M CA 0.215 55.374 55.300 -0.235 0.000 1.018 228 M CB 0.007 32.454 32.600 -0.254 0.000 1.678 228 M HN 0.187 nan 8.290 nan 0.000 0.589 229 N N 0.748 119.140 118.700 -0.513 0.000 2.753 229 N HA -0.159 4.580 4.740 -0.002 0.000 0.251 229 N C 0.164 174.899 175.510 -1.292 0.000 1.097 229 N CA 0.421 52.935 53.050 -0.894 0.000 0.786 229 N CB -0.541 37.625 38.487 -0.536 0.000 1.137 229 N HN 0.437 nan 8.380 nan 0.000 0.566 230 A N 0.862 123.004 122.820 -1.131 0.000 2.990 230 A HA 0.292 4.611 4.320 -0.002 0.000 0.282 230 A C -0.315 176.775 177.584 -0.822 0.000 1.688 230 A CA -0.070 51.118 52.037 -1.415 0.000 1.391 230 A CB -0.385 17.946 19.000 -1.115 0.000 1.112 230 A HN 0.274 nan 8.150 nan 0.000 0.588 231 Y N 1.242 121.248 120.300 -0.490 0.000 2.544 231 Y HA 0.063 4.612 4.550 -0.002 0.000 0.330 231 Y C 1.977 177.786 175.900 -0.152 0.000 1.136 231 Y CA 0.208 58.170 58.100 -0.230 0.000 1.417 231 Y CB 0.511 38.889 38.460 -0.135 0.000 1.229 231 Y HN 0.766 nan 8.280 nan 0.000 0.532 232 S N 0.314 116.045 115.700 0.052 0.000 2.400 232 S HA -0.231 4.238 4.470 -0.002 0.000 0.232 232 S C 2.028 176.652 174.600 0.039 0.000 1.025 232 S CA 1.268 59.483 58.200 0.025 0.000 0.993 232 S CB -0.693 62.519 63.200 0.021 0.000 0.808 232 S HN 0.724 nan 8.310 nan 0.000 0.478 233 S N 1.426 117.153 115.700 0.044 0.000 2.515 233 S HA 0.084 4.553 4.470 -0.002 0.000 0.231 233 S C 1.521 176.136 174.600 0.026 0.000 0.987 233 S CA 0.061 58.272 58.200 0.019 0.000 0.936 233 S CB -0.385 62.811 63.200 -0.007 0.000 0.766 233 S HN 0.675 nan 8.310 nan 0.000 0.528 234 R N 0.725 121.271 120.500 0.076 0.000 2.546 234 R HA 0.407 4.746 4.340 -0.002 0.000 0.320 234 R C -0.512 175.830 176.300 0.069 0.000 1.021 234 R CA -0.113 56.040 56.100 0.089 0.000 1.088 234 R CB 0.806 31.234 30.300 0.213 0.000 1.278 234 R HN 0.246 nan 8.270 nan 0.000 0.557 235 S N -0.112 115.601 115.700 0.021 0.000 2.599 235 S HA 0.442 4.911 4.470 -0.002 0.000 0.294 235 S C -0.956 173.606 174.600 -0.062 0.000 1.094 235 S CA -0.934 57.250 58.200 -0.026 0.000 0.931 235 S CB 1.734 64.980 63.200 0.076 0.000 1.093 235 S HN 0.162 nan 8.310 nan 0.000 0.488 236 H N 0.960 120.101 119.070 0.119 0.000 2.473 236 H HA 0.594 5.149 4.556 -0.002 0.000 0.327 236 H C -0.301 175.099 175.328 0.119 0.000 1.105 236 H CA -0.373 55.743 56.048 0.113 0.000 1.280 236 H CB 1.591 31.429 29.762 0.126 0.000 1.450 236 H HN 0.493 nan 8.280 nan 0.000 0.492 237 S N 2.284 118.128 115.700 0.241 0.000 2.478 237 S HA 0.450 4.919 4.470 -0.002 0.000 0.312 237 S C -0.813 173.892 174.600 0.175 0.000 1.094 237 S CA -0.689 57.620 58.200 0.182 0.000 1.081 237 S CB 0.457 63.745 63.200 0.145 0.000 1.007 237 S HN 0.323 nan 8.310 nan 0.000 0.475 238 V N 6.152 126.160 119.914 0.157 0.000 2.349 238 V HA 0.461 4.580 4.120 -0.002 0.000 0.284 238 V C -0.842 175.330 176.094 0.129 0.000 1.014 238 V CA -0.671 61.705 62.300 0.127 0.000 0.826 238 V CB 0.752 32.631 31.823 0.093 0.000 1.009 238 V HN 0.868 nan 8.190 nan 0.000 0.431 239 F N 4.285 124.239 119.950 0.006 0.000 2.361 239 F HA 0.619 5.145 4.527 -0.002 0.000 0.364 239 F C 0.470 176.259 175.800 -0.018 0.000 1.120 239 F CA 0.049 58.048 58.000 -0.002 0.000 1.102 239 F CB 1.219 40.214 39.000 -0.008 0.000 1.183 239 F HN 0.415 nan 8.300 nan 0.000 0.476 240 S N 5.304 120.844 115.700 -0.266 0.000 2.478 240 S HA 0.590 5.059 4.470 -0.002 0.000 0.312 240 S C -1.023 173.458 174.600 -0.199 0.000 1.094 240 S CA -0.729 57.392 58.200 -0.131 0.000 1.081 240 S CB 1.760 64.900 63.200 -0.101 0.000 1.007 240 S HN 0.543 nan 8.310 nan 0.000 0.475 241 V N 4.050 123.952 119.914 -0.020 0.000 2.448 241 V HA 0.657 4.777 4.120 -0.002 0.000 0.295 241 V C -0.659 175.426 176.094 -0.014 0.000 1.025 241 V CA -0.054 62.249 62.300 0.005 0.000 0.859 241 V CB 1.760 33.670 31.823 0.145 0.000 0.988 241 V HN 0.915 nan 8.190 nan 0.000 0.431 242 T N 8.314 122.852 114.554 -0.027 0.000 2.797 242 T HA 0.629 4.979 4.350 -0.002 0.000 0.279 242 T C -0.419 174.253 174.700 -0.046 0.000 0.991 242 T CA -0.115 61.953 62.100 -0.053 0.000 0.979 242 T CB 1.021 69.862 68.868 -0.045 0.000 0.943 242 T HN 0.544 nan 8.240 nan 0.000 0.444 243 I N 3.346 123.852 120.570 -0.106 0.000 2.382 243 I HA 0.307 4.476 4.170 -0.002 0.000 0.286 243 I C -0.034 175.992 176.117 -0.152 0.000 1.002 243 I CA -0.899 60.360 61.300 -0.068 0.000 1.135 243 I CB 1.164 39.121 38.000 -0.071 0.000 1.288 243 I HN 0.497 nan 8.210 nan 0.000 0.448 244 H N 7.652 126.733 119.070 0.019 0.000 2.552 244 H HA 0.564 5.119 4.556 -0.002 0.000 0.311 244 H C -0.683 174.678 175.328 0.055 0.000 1.071 244 H CA -0.195 55.863 56.048 0.015 0.000 1.307 244 H CB 1.624 31.389 29.762 0.005 0.000 1.416 244 H HN 0.440 nan 8.280 nan 0.000 0.464 245 M N 2.793 122.450 119.600 0.095 0.000 2.393 245 M HA 0.313 4.792 4.480 -0.002 0.000 0.299 245 M C -0.414 175.923 176.300 0.062 0.000 1.103 245 M CA -0.557 54.795 55.300 0.086 0.000 0.910 245 M CB 3.055 35.659 32.600 0.007 0.000 1.659 245 M HN 0.292 nan 8.290 nan 0.000 0.445 246 K N 2.317 122.762 120.400 0.073 0.000 2.604 246 K HA 0.354 4.673 4.320 -0.002 0.000 0.247 246 K C -1.497 175.129 176.600 0.043 0.000 0.956 246 K CA -0.269 56.046 56.287 0.048 0.000 0.896 246 K CB 1.542 34.071 32.500 0.049 0.000 1.131 246 K HN 0.753 nan 8.250 nan 0.000 0.440 247 E N 2.651 122.864 120.200 0.021 0.000 2.133 247 E HA 0.245 4.594 4.350 -0.002 0.000 0.274 247 E C -1.187 175.422 176.600 0.014 0.000 0.930 247 E CA -0.522 55.888 56.400 0.017 0.000 0.770 247 E CB 1.579 31.278 29.700 -0.001 0.000 1.104 247 E HN 0.449 nan 8.360 nan 0.000 0.403 248 T N 2.783 117.349 114.554 0.019 0.000 2.807 248 T HA 0.422 4.771 4.350 -0.002 0.000 0.279 248 T C -0.747 173.961 174.700 0.013 0.000 0.993 248 T CA -0.545 61.564 62.100 0.016 0.000 0.970 248 T CB 1.640 70.519 68.868 0.019 0.000 0.950 248 T HN 0.280 nan 8.240 nan 0.000 0.441 249 T N 3.354 117.914 114.554 0.010 0.000 3.050 249 T HA 0.410 4.759 4.350 -0.002 0.000 0.310 249 T C 0.294 174.999 174.700 0.008 0.000 0.978 249 T CA -0.568 61.537 62.100 0.009 0.000 1.013 249 T CB 0.538 69.410 68.868 0.007 0.000 1.000 249 T HN 0.475 nan 8.240 nan 0.000 0.447 250 I N 3.369 123.944 120.570 0.008 0.000 2.710 250 I HA -0.004 4.165 4.170 -0.002 0.000 0.286 250 I C 0.571 176.692 176.117 0.006 0.000 1.181 250 I CA 0.607 61.911 61.300 0.007 0.000 1.430 250 I CB 0.271 38.276 38.000 0.008 0.000 1.367 250 I HN 0.783 nan 8.210 nan 0.000 0.577 251 D N 2.998 123.401 120.400 0.005 0.000 3.028 251 D HA -0.144 4.495 4.640 -0.002 0.000 0.207 251 D C 0.296 176.599 176.300 0.005 0.000 1.100 251 D CA 1.243 55.245 54.000 0.005 0.000 0.995 251 D CB -1.223 39.580 40.800 0.005 0.000 1.108 251 D HN 0.815 nan 8.370 nan 0.000 0.421 252 G N -0.239 108.564 108.800 0.005 0.000 3.217 252 G HA2 0.555 4.514 3.960 -0.002 0.000 0.213 252 G HA3 0.555 4.514 3.960 -0.002 0.000 0.213 252 G C -0.987 173.915 174.900 0.004 0.000 1.294 252 G CA -0.373 44.730 45.100 0.004 0.000 0.987 252 G HN 0.085 nan 8.290 nan 0.000 0.584 253 E N -0.459 119.742 120.200 0.003 0.000 2.207 253 E HA 0.373 4.722 4.350 -0.002 0.000 0.270 253 E C -1.074 175.527 176.600 0.002 0.000 0.927 253 E CA -0.453 55.949 56.400 0.002 0.000 0.799 253 E CB 1.948 31.648 29.700 0.001 0.000 1.172 253 E HN 0.379 nan 8.360 nan 0.000 0.404 254 E N 4.404 124.605 120.200 0.002 0.000 2.081 254 E HA 0.241 4.590 4.350 -0.002 0.000 0.281 254 E C -1.040 175.559 176.600 -0.001 0.000 0.986 254 E CA -0.402 56.000 56.400 0.003 0.000 0.796 254 E CB 0.597 30.300 29.700 0.005 0.000 1.085 254 E HN 0.408 nan 8.360 nan 0.000 0.398 255 L N 4.570 125.791 121.223 -0.003 0.000 2.295 255 L HA 0.454 4.793 4.340 -0.002 0.000 0.285 255 L C -0.605 176.260 176.870 -0.009 0.000 1.035 255 L CA -1.079 53.754 54.840 -0.011 0.000 0.806 255 L CB 1.637 43.684 42.059 -0.020 0.000 1.214 255 L HN 0.312 nan 8.230 nan 0.000 0.426 256 V N 3.782 123.688 119.914 -0.013 0.000 2.398 256 V HA 0.484 4.603 4.120 -0.002 0.000 0.286 256 V C -0.093 175.982 176.094 -0.031 0.000 1.026 256 V CA -0.621 61.676 62.300 -0.006 0.000 0.868 256 V CB 1.665 33.490 31.823 0.004 0.000 0.982 256 V HN 0.730 nan 8.190 nan 0.000 0.443 257 K N 4.998 125.377 120.400 -0.035 0.000 2.512 257 K HA 0.743 5.062 4.320 -0.002 0.000 0.263 257 K C -1.554 174.980 176.600 -0.110 0.000 0.966 257 K CA -0.786 55.447 56.287 -0.089 0.000 0.851 257 K CB 3.081 35.514 32.500 -0.111 0.000 1.395 257 K HN 0.454 nan 8.250 nan 0.000 0.440 258 I N 1.263 121.728 120.570 -0.175 0.000 2.500 258 I HA 0.342 4.511 4.170 -0.002 0.000 0.286 258 I C -0.305 175.679 176.117 -0.222 0.000 1.063 258 I CA -0.710 60.429 61.300 -0.270 0.000 1.062 258 I CB 2.125 39.942 38.000 -0.305 0.000 1.223 258 I HN 0.709 nan 8.210 nan 0.000 0.435 259 G N 4.616 113.296 108.800 -0.199 0.000 2.432 259 G HA2 0.697 4.656 3.960 -0.002 0.000 0.331 259 G HA3 0.697 4.656 3.960 -0.002 0.000 0.331 259 G C -1.365 173.471 174.900 -0.108 0.000 1.170 259 G CA -0.521 44.500 45.100 -0.132 0.000 0.943 259 G HN 0.520 nan 8.290 nan 0.000 0.483 260 K N 1.134 121.496 120.400 -0.062 0.000 2.501 260 K HA 0.577 4.896 4.320 -0.002 0.000 0.252 260 K C -1.741 174.847 176.600 -0.020 0.000 0.934 260 K CA -0.742 55.517 56.287 -0.045 0.000 0.797 260 K CB 2.228 34.698 32.500 -0.049 0.000 1.270 260 K HN 0.376 nan 8.250 nan 0.000 0.431 261 L N 4.130 125.348 121.223 -0.008 0.000 2.406 261 L HA 0.478 4.817 4.340 -0.002 0.000 0.272 261 L C -1.581 175.298 176.870 0.014 0.000 0.980 261 L CA -0.751 54.090 54.840 0.001 0.000 0.831 261 L CB 1.751 43.821 42.059 0.018 0.000 1.253 261 L HN 0.756 nan 8.230 nan 0.000 0.406 262 N N 5.696 124.380 118.700 -0.027 0.000 2.408 262 N HA 0.534 5.273 4.740 -0.002 0.000 0.280 262 N C -1.253 174.216 175.510 -0.067 0.000 1.002 262 N CA -0.475 52.556 53.050 -0.033 0.000 0.907 262 N CB 1.766 40.201 38.487 -0.087 0.000 1.161 262 N HN 0.412 nan 8.380 nan 0.000 0.488 263 L N 2.485 123.725 121.223 0.028 0.000 2.295 263 L HA 0.488 4.828 4.340 -0.002 0.000 0.281 263 L C -0.849 176.029 176.870 0.013 0.000 1.018 263 L CA -0.992 53.842 54.840 -0.009 0.000 0.841 263 L CB 1.025 43.092 42.059 0.012 0.000 1.218 263 L HN 0.238 nan 8.230 nan 0.000 0.424 264 V N 1.524 121.398 119.914 -0.066 0.000 2.370 264 V HA 0.241 4.360 4.120 -0.002 0.000 0.279 264 V C -0.299 175.864 176.094 0.115 0.000 1.029 264 V CA -0.402 61.917 62.300 0.032 0.000 0.870 264 V CB 1.752 33.578 31.823 0.006 0.000 0.984 264 V HN 0.581 nan 8.190 nan 0.000 0.451 265 D N 5.355 125.834 120.400 0.131 0.000 2.473 265 D HA 0.378 5.017 4.640 -0.002 0.000 0.226 265 D C -0.029 176.372 176.300 0.169 0.000 1.089 265 D CA -0.234 53.840 54.000 0.124 0.000 0.883 265 D CB 0.719 41.573 40.800 0.090 0.000 1.029 265 D HN 0.376 nan 8.370 nan 0.000 0.517 266 L N 1.585 122.918 121.223 0.184 0.000 2.474 266 L HA 0.378 4.718 4.340 -0.002 0.000 0.259 266 L C 1.259 178.240 176.870 0.186 0.000 1.232 266 L CA -0.795 54.195 54.840 0.249 0.000 0.821 266 L CB 0.360 42.508 42.059 0.148 0.000 1.108 266 L HN 0.351 nan 8.230 nan 0.000 0.495 267 A N 0.631 123.616 122.820 0.276 0.000 2.406 267 A HA 0.433 4.752 4.320 -0.002 0.000 0.243 267 A C 0.583 178.121 177.584 -0.076 0.000 1.082 267 A CA 0.077 52.123 52.037 0.015 0.000 0.786 267 A CB -0.042 18.867 19.000 -0.152 0.000 1.029 267 A HN 0.803 nan 8.150 nan 0.000 0.495 268 G N 0.257 109.002 108.800 -0.091 0.000 2.305 268 G HA2 0.311 4.270 3.960 -0.002 0.000 0.243 268 G HA3 0.311 4.270 3.960 -0.002 0.000 0.243 268 G C 1.070 175.844 174.900 -0.211 0.000 1.288 268 G CA 0.390 45.403 45.100 -0.145 0.000 0.901 268 G HN 1.460 nan 8.290 nan 0.000 0.516 269 S N 1.018 116.511 115.700 -0.346 0.000 2.507 269 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 269 S C 1.760 176.263 174.600 -0.163 0.000 0.988 269 S CA 1.115 59.082 58.200 -0.388 0.000 0.944 269 S CB 0.004 62.825 63.200 -0.632 0.000 0.762 269 S HN 0.793 nan 8.310 nan 0.000 0.526 270 E N 2.168 122.299 120.200 -0.115 0.000 2.409 270 E HA -0.134 4.215 4.350 -0.002 0.000 0.198 270 E C 0.823 177.400 176.600 -0.038 0.000 1.024 270 E CA 0.817 57.182 56.400 -0.057 0.000 0.861 270 E CB -1.004 28.666 29.700 -0.049 0.000 0.788 270 E HN 0.730 nan 8.360 nan 0.000 0.521 271 N N 0.542 119.211 118.700 -0.051 0.000 2.550 271 N HA 0.053 4.792 4.740 -0.002 0.000 0.186 271 N C 0.193 175.700 175.510 -0.006 0.000 1.110 271 N CA 0.115 53.150 53.050 -0.027 0.000 0.912 271 N CB 0.001 38.467 38.487 -0.035 0.000 0.968 271 N HN 0.191 nan 8.380 nan 0.000 0.448 272 I N 1.734 122.304 120.570 0.001 0.000 2.260 272 I HA 0.196 4.365 4.170 -0.002 0.000 0.297 272 I C 0.885 177.022 176.117 0.033 0.000 1.143 272 I CA -0.271 61.050 61.300 0.036 0.000 1.271 272 I CB -0.478 37.564 38.000 0.070 0.000 1.461 272 I HN 0.125 nan 8.210 nan 0.000 0.530 290 Q N 0.147 119.973 119.800 0.043 0.000 2.140 290 Q HA 0.239 4.578 4.340 -0.002 0.000 0.227 290 Q C 1.150 177.202 176.000 0.085 0.000 0.798 290 Q CA 0.688 56.527 55.803 0.060 0.000 0.987 290 Q CB 0.723 29.486 28.738 0.041 0.000 1.161 290 Q HN 0.592 nan 8.270 nan 0.000 0.480 291 S N 0.552 116.317 115.700 0.107 0.000 2.387 291 S HA -0.147 4.322 4.470 -0.002 0.000 0.230 291 S C 1.916 176.595 174.600 0.132 0.000 1.035 291 S CA 1.028 59.309 58.200 0.136 0.000 1.014 291 S CB -0.469 62.877 63.200 0.244 0.000 0.836 291 S HN 0.326 nan 8.310 nan 0.000 0.466 292 L N -0.161 121.165 121.223 0.173 0.000 2.093 292 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 292 L C 2.371 179.411 176.870 0.284 0.000 1.085 292 L CA 0.782 55.749 54.840 0.211 0.000 0.755 292 L CB -0.509 41.668 42.059 0.196 0.000 0.904 292 L HN 0.298 nan 8.230 nan 0.000 0.435 293 L N -0.974 120.374 121.223 0.209 0.000 2.217 293 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 293 L C 2.488 179.399 176.870 0.068 0.000 1.107 293 L CA 1.539 56.478 54.840 0.165 0.000 0.783 293 L CB -0.967 41.159 42.059 0.111 0.000 0.919 293 L HN 0.123 nan 8.230 nan 0.000 0.442 294 T N -0.491 114.098 114.554 0.058 0.000 2.857 294 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 294 T C 1.833 176.524 174.700 -0.014 0.000 1.048 294 T CA 1.023 63.132 62.100 0.014 0.000 1.139 294 T CB -0.211 68.673 68.868 0.027 0.000 0.874 294 T HN 0.131 nan 8.240 nan 0.000 0.455 295 L N 1.660 122.886 121.223 0.004 0.000 2.046 295 L HA 0.145 4.484 4.340 -0.002 0.000 0.208 295 L C 2.517 179.320 176.870 -0.111 0.000 1.077 295 L CA 1.968 56.772 54.840 -0.061 0.000 0.747 295 L CB -1.242 40.756 42.059 -0.101 0.000 0.896 295 L HN 0.263 nan 8.230 nan 0.000 0.432 296 G N -0.693 108.058 108.800 -0.082 0.000 2.440 296 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 296 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 296 G C 1.764 176.503 174.900 -0.269 0.000 1.154 296 G CA 0.887 45.778 45.100 -0.349 0.000 0.767 296 G HN 0.416 nan 8.290 nan 0.000 0.552 297 R N -0.427 119.972 120.500 -0.169 0.000 2.092 297 R HA 0.040 4.379 4.340 -0.002 0.000 0.231 297 R C 2.640 178.850 176.300 -0.150 0.000 1.119 297 R CA 0.866 56.882 56.100 -0.140 0.000 0.970 297 R CB -0.411 29.833 30.300 -0.093 0.000 0.864 297 R HN 0.290 nan 8.270 nan 0.000 0.440 298 V N 1.195 121.016 119.914 -0.156 0.000 2.358 298 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 298 V C 2.170 178.164 176.094 -0.168 0.000 1.047 298 V CA 1.392 63.572 62.300 -0.201 0.000 1.035 298 V CB -0.309 31.405 31.823 -0.182 0.000 0.658 298 V HN 0.233 nan 8.190 nan 0.000 0.452 299 I N -0.004 120.476 120.570 -0.150 0.000 2.202 299 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 299 I C 2.581 178.624 176.117 -0.123 0.000 1.091 299 I CA 1.775 63.002 61.300 -0.122 0.000 1.368 299 I CB -1.824 36.084 38.000 -0.154 0.000 1.058 299 I HN 0.295 nan 8.210 nan 0.000 0.410 300 T N 1.623 116.083 114.554 -0.157 0.000 2.665 300 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 300 T C 2.021 176.655 174.700 -0.110 0.000 1.035 300 T CA 1.893 63.909 62.100 -0.140 0.000 1.151 300 T CB -0.359 68.417 68.868 -0.154 0.000 0.862 300 T HN 0.469 nan 8.240 nan 0.000 0.438 301 A N 1.235 123.986 122.820 -0.115 0.000 1.933 301 A HA -0.015 4.305 4.320 -0.002 0.000 0.218 301 A C 2.222 179.754 177.584 -0.088 0.000 1.175 301 A CA 1.071 53.046 52.037 -0.103 0.000 0.628 301 A CB -0.608 18.317 19.000 -0.125 0.000 0.814 301 A HN 0.356 nan 8.150 nan 0.000 0.444 302 L N -0.453 120.720 121.223 -0.083 0.000 2.109 302 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 302 L C 2.620 179.469 176.870 -0.035 0.000 1.086 302 L CA 1.315 56.130 54.840 -0.042 0.000 0.760 302 L CB -1.284 40.770 42.059 -0.009 0.000 0.910 302 L HN 0.254 nan 8.230 nan 0.000 0.437 303 V N -0.193 119.694 119.914 -0.046 0.000 2.358 303 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 303 V C 2.046 178.112 176.094 -0.047 0.000 1.047 303 V CA 1.374 63.648 62.300 -0.042 0.000 1.035 303 V CB -0.360 31.432 31.823 -0.052 0.000 0.658 303 V HN 0.426 nan 8.190 nan 0.000 0.452 304 E N -0.600 119.565 120.200 -0.058 0.000 2.489 304 E HA 0.111 4.460 4.350 -0.002 0.000 0.193 304 E C 0.233 176.801 176.600 -0.052 0.000 1.057 304 E CA -0.256 56.110 56.400 -0.056 0.000 0.866 304 E CB 0.117 29.778 29.700 -0.064 0.000 0.916 304 E HN 0.470 nan 8.360 nan 0.000 0.500 305 R N 0.748 121.218 120.500 -0.050 0.000 3.264 305 R HA -0.155 4.184 4.340 -0.002 0.000 0.251 305 R C -0.322 175.941 176.300 -0.063 0.000 0.971 305 R CA 0.965 57.036 56.100 -0.048 0.000 0.658 305 R CB -2.803 27.473 30.300 -0.039 0.000 1.095 305 R HN 0.192 nan 8.270 nan 0.000 0.443 306 T N -3.197 111.313 114.554 -0.074 0.000 2.909 306 T HA 0.453 4.802 4.350 -0.002 0.000 0.289 306 T C -0.758 173.858 174.700 -0.140 0.000 1.005 306 T CA -1.860 60.184 62.100 -0.092 0.000 1.084 306 T CB 1.657 70.481 68.868 -0.074 0.000 0.975 306 T HN -0.156 nan 8.240 nan 0.000 0.509 307 P HA -0.221 nan 4.420 nan 0.000 0.216 307 P C -0.235 176.796 177.300 -0.447 0.000 1.062 307 P CA 1.764 64.595 63.100 -0.450 0.000 0.995 307 P CB -0.251 30.995 31.700 -0.757 0.000 0.762 308 H N -3.075 115.975 119.070 -0.034 0.000 2.495 308 H HA 0.545 5.101 4.556 -0.002 0.000 0.348 308 H C -0.825 174.444 175.328 -0.099 0.000 1.113 308 H CA -1.324 54.699 56.048 -0.040 0.000 1.195 308 H CB 0.703 30.451 29.762 -0.022 0.000 1.521 308 H HN -0.243 nan 8.280 nan 0.000 0.509 309 V N 4.192 124.082 119.914 -0.040 0.000 2.385 309 V HA 0.183 4.302 4.120 -0.002 0.000 0.269 309 V C -1.809 174.099 176.094 -0.310 0.000 1.043 309 V CA -1.621 60.486 62.300 -0.320 0.000 0.906 309 V CB 1.282 32.663 31.823 -0.736 0.000 0.995 309 V HN 0.784 nan 8.190 nan 0.000 0.467 310 P HA 0.060 nan 4.420 nan 0.000 0.286 310 P C 0.617 177.879 177.300 -0.064 0.000 1.577 310 P CA 0.310 63.344 63.100 -0.111 0.000 0.805 310 P CB -0.348 31.303 31.700 -0.082 0.000 1.706 311 Y N 0.260 120.576 120.300 0.027 0.000 2.096 311 Y HA -0.295 4.254 4.550 -0.001 0.000 0.278 311 Y C 2.201 178.116 175.900 0.024 0.000 1.192 311 Y CA 1.108 59.225 58.100 0.029 0.000 1.143 311 Y CB -0.489 37.991 38.460 0.034 0.000 0.963 311 Y HN -0.049 nan 8.280 nan 0.000 0.505 312 R N 0.561 121.174 120.500 0.188 0.000 2.339 312 R HA -0.060 4.279 4.340 -0.002 0.000 0.199 312 R C 1.242 177.580 176.300 0.062 0.000 1.018 312 R CA 0.622 56.785 56.100 0.105 0.000 1.036 312 R CB -0.344 30.004 30.300 0.079 0.000 0.899 312 R HN 0.465 nan 8.270 nan 0.000 0.473 313 E N -0.094 120.137 120.200 0.052 0.000 2.502 313 E HA 0.014 4.363 4.350 -0.002 0.000 0.194 313 E C -0.307 176.315 176.600 0.037 0.000 1.062 313 E CA 0.283 56.701 56.400 0.030 0.000 0.867 313 E CB 0.269 29.976 29.700 0.011 0.000 0.888 313 E HN 0.211 nan 8.360 nan 0.000 0.510 314 S N -1.352 114.380 115.700 0.054 0.000 2.543 314 S HA 0.264 4.733 4.470 -0.002 0.000 0.274 314 S C 0.138 174.779 174.600 0.068 0.000 1.149 314 S CA -0.979 57.257 58.200 0.059 0.000 0.866 314 S CB 1.818 65.058 63.200 0.066 0.000 1.111 314 S HN -0.093 nan 8.310 nan 0.000 0.457 315 K N 0.315 120.754 120.400 0.064 0.000 2.097 315 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 315 K C 1.796 178.445 176.600 0.080 0.000 1.049 315 K CA 1.459 57.782 56.287 0.060 0.000 0.933 315 K CB -0.428 32.102 32.500 0.051 0.000 0.717 315 K HN 0.537 nan 8.250 nan 0.000 0.442 316 L N 1.365 122.646 121.223 0.098 0.000 1.989 316 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 316 L C 2.322 179.265 176.870 0.121 0.000 1.071 316 L CA 2.303 57.201 54.840 0.097 0.000 0.749 316 L CB -1.049 41.027 42.059 0.028 0.000 0.890 316 L HN 0.292 nan 8.230 nan 0.000 0.431 317 T N -3.232 111.399 114.554 0.129 0.000 2.962 317 T HA -0.185 4.164 4.350 -0.002 0.000 0.270 317 T C 2.002 176.816 174.700 0.192 0.000 1.088 317 T CA 1.121 63.339 62.100 0.196 0.000 1.127 317 T CB -0.386 68.600 68.868 0.196 0.000 0.883 317 T HN 0.250 nan 8.240 nan 0.000 0.493 318 R N 1.348 121.923 120.500 0.124 0.000 2.062 318 R HA 0.259 4.598 4.340 -0.002 0.000 0.229 318 R C 2.255 178.574 176.300 0.032 0.000 1.128 318 R CA 1.149 57.294 56.100 0.075 0.000 0.960 318 R CB -0.918 29.415 30.300 0.055 0.000 0.855 318 R HN 0.507 nan 8.270 nan 0.000 0.432 319 I N 0.099 120.695 120.570 0.044 0.000 2.361 319 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 319 I C 0.943 177.073 176.117 0.022 0.000 1.133 319 I CA 0.645 61.962 61.300 0.028 0.000 1.413 319 I CB -0.029 37.995 38.000 0.041 0.000 1.073 319 I HN 0.133 nan 8.210 nan 0.000 0.424 320 L N 0.003 121.258 121.223 0.052 0.000 2.607 320 L HA 0.051 4.391 4.340 -0.002 0.000 0.228 320 L C 2.156 179.031 176.870 0.007 0.000 1.123 320 L CA 1.010 55.882 54.840 0.054 0.000 0.890 320 L CB -0.967 41.175 42.059 0.140 0.000 1.103 320 L HN 0.270 nan 8.230 nan 0.000 0.468 321 Q N 0.038 119.788 119.800 -0.084 0.000 2.152 321 Q HA -0.290 4.049 4.340 -0.002 0.000 0.206 321 Q C 1.620 177.440 176.000 -0.299 0.000 0.985 321 Q CA 2.133 57.708 55.803 -0.379 0.000 0.863 321 Q CB 0.113 28.524 28.738 -0.546 0.000 0.904 321 Q HN 0.430 nan 8.270 nan 0.000 0.422 322 D N -0.202 120.106 120.400 -0.153 0.000 2.182 322 D HA -0.069 4.570 4.640 -0.002 0.000 0.201 322 D C 0.087 176.352 176.300 -0.059 0.000 0.986 322 D CA 0.895 54.837 54.000 -0.097 0.000 0.847 322 D CB 0.123 40.890 40.800 -0.055 0.000 0.942 322 D HN 0.150 nan 8.370 nan 0.000 0.467 323 S N -1.433 114.245 115.700 -0.038 0.000 2.719 323 S HA 0.466 4.935 4.470 -0.002 0.000 0.285 323 S C 1.086 175.704 174.600 0.031 0.000 1.137 323 S CA -0.484 57.717 58.200 0.002 0.000 1.012 323 S CB 1.552 64.752 63.200 0.000 0.000 1.134 323 S HN 0.279 nan 8.310 nan 0.000 0.544 324 L N -1.937 119.335 121.223 0.082 0.000 4.733 324 L HA -0.237 4.102 4.340 -0.002 0.000 0.388 324 L C 0.941 177.903 176.870 0.154 0.000 0.773 324 L CA 1.306 56.243 54.840 0.163 0.000 2.353 324 L CB -2.059 40.175 42.059 0.291 0.000 1.139 324 L HN 0.765 nan 8.230 nan 0.000 0.635 325 G N -1.177 107.662 108.800 0.065 0.000 2.705 325 G HA2 0.613 4.572 3.960 -0.002 0.000 0.299 325 G HA3 0.613 4.572 3.960 -0.002 0.000 0.299 325 G C 0.542 175.458 174.900 0.027 0.000 1.315 325 G CA 0.325 45.456 45.100 0.052 0.000 1.045 325 G HN 0.800 nan 8.290 nan 0.000 0.517 326 G N -0.379 108.435 108.800 0.025 0.000 2.591 326 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.278 326 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.278 326 G C 0.288 175.183 174.900 -0.007 0.000 1.293 326 G CA 0.607 45.719 45.100 0.019 0.000 0.930 326 G HN 0.912 nan 8.290 nan 0.000 0.562 327 R N 0.494 120.974 120.500 -0.033 0.000 2.291 327 R HA 0.577 4.916 4.340 -0.002 0.000 0.333 327 R C 0.183 176.365 176.300 -0.197 0.000 1.082 327 R CA 1.057 57.054 56.100 -0.172 0.000 0.948 327 R CB -0.077 30.018 30.300 -0.341 0.000 1.009 327 R HN 1.010 nan 8.270 nan 0.000 0.460 328 T N 3.367 117.838 114.554 -0.140 0.000 2.977 328 T HA 0.369 4.718 4.350 -0.002 0.000 0.345 328 T C -1.336 173.331 174.700 -0.055 0.000 1.562 328 T CA -0.853 61.196 62.100 -0.086 0.000 1.090 328 T CB 0.657 69.519 68.868 -0.009 0.000 1.383 328 T HN 0.604 nan 8.240 nan 0.000 0.484 329 R N 2.517 122.991 120.500 -0.043 0.000 2.312 329 R HA 0.639 4.978 4.340 -0.002 0.000 0.311 329 R C -0.495 175.810 176.300 0.008 0.000 1.004 329 R CA -0.588 55.499 56.100 -0.021 0.000 0.902 329 R CB 1.561 31.844 30.300 -0.028 0.000 1.073 329 R HN 0.596 nan 8.270 nan 0.000 0.457 330 T N 0.560 115.136 114.554 0.036 0.000 2.887 330 T HA 0.377 4.726 4.350 -0.002 0.000 0.288 330 T C -0.751 174.005 174.700 0.093 0.000 1.021 330 T CA -0.585 61.562 62.100 0.078 0.000 1.000 330 T CB 1.942 70.894 68.868 0.140 0.000 1.034 330 T HN 0.444 nan 8.240 nan 0.000 0.467 331 S N 1.703 117.475 115.700 0.121 0.000 2.540 331 S HA 0.732 5.201 4.470 -0.002 0.000 0.275 331 S C -1.525 173.207 174.600 0.219 0.000 1.123 331 S CA -0.721 57.556 58.200 0.129 0.000 0.907 331 S CB 0.608 63.851 63.200 0.071 0.000 1.081 331 S HN 0.597 nan 8.310 nan 0.000 0.476 332 I N 4.643 125.327 120.570 0.191 0.000 2.418 332 I HA 0.471 4.640 4.170 -0.002 0.000 0.287 332 I C -0.824 175.368 176.117 0.124 0.000 1.008 332 I CA -0.602 60.822 61.300 0.207 0.000 1.104 332 I CB 1.711 39.782 38.000 0.119 0.000 1.264 332 I HN 0.557 nan 8.210 nan 0.000 0.438 333 I N 6.072 126.726 120.570 0.141 0.000 2.328 333 I HA 0.452 4.621 4.170 -0.002 0.000 0.287 333 I C 0.313 176.490 176.117 0.101 0.000 1.012 333 I CA -0.399 60.963 61.300 0.104 0.000 1.195 333 I CB 1.465 39.520 38.000 0.093 0.000 1.350 333 I HN 0.571 nan 8.210 nan 0.000 0.464 334 A N 4.945 127.786 122.820 0.035 0.000 2.260 334 A HA 0.626 4.945 4.320 -0.002 0.000 0.308 334 A C 0.286 177.890 177.584 0.034 0.000 1.254 334 A CA -0.455 51.609 52.037 0.045 0.000 0.874 334 A CB 0.355 19.303 19.000 -0.087 0.000 1.153 334 A HN 0.710 nan 8.150 nan 0.000 0.527 335 T N 0.823 115.416 114.554 0.064 0.000 2.875 335 T HA 0.711 5.060 4.350 -0.002 0.000 0.284 335 T C -0.004 174.706 174.700 0.017 0.000 0.995 335 T CA -0.404 61.722 62.100 0.043 0.000 1.060 335 T CB 0.609 69.504 68.868 0.046 0.000 0.967 335 T HN 1.008 nan 8.240 nan 0.000 0.476 336 I N -1.291 119.283 120.570 0.005 0.000 3.191 336 I HA 0.815 4.984 4.170 -0.002 0.000 0.313 336 I C -0.557 175.538 176.117 -0.038 0.000 1.193 336 I CA -1.216 60.074 61.300 -0.016 0.000 0.968 336 I CB 2.191 40.182 38.000 -0.015 0.000 1.262 336 I HN 0.667 nan 8.210 nan 0.000 0.456 337 S N 1.725 117.384 115.700 -0.068 0.000 2.549 337 S HA 0.643 5.112 4.470 -0.002 0.000 0.297 337 S C -1.993 172.516 174.600 -0.151 0.000 1.115 337 S CA -1.592 56.532 58.200 -0.128 0.000 1.059 337 S CB 1.525 64.636 63.200 -0.148 0.000 1.046 337 S HN 0.688 nan 8.310 nan 0.000 0.506 338 P HA 0.266 nan 4.420 nan 0.000 0.257 338 P C 0.052 177.159 177.300 -0.322 0.000 1.241 338 P CA 0.030 62.998 63.100 -0.219 0.000 0.816 338 P CB 0.093 31.714 31.700 -0.132 0.000 1.150 339 A N 0.911 123.417 122.820 -0.523 0.000 2.340 339 A HA 0.367 4.686 4.320 -0.002 0.000 0.268 339 A C 1.640 179.154 177.584 -0.116 0.000 1.100 339 A CA 0.154 51.954 52.037 -0.395 0.000 0.803 339 A CB 0.344 19.037 19.000 -0.512 0.000 1.043 339 A HN 0.149 nan 8.150 nan 0.000 0.488 340 S N 1.607 117.311 115.700 0.008 0.000 2.419 340 S HA -0.170 4.299 4.470 -0.002 0.000 0.233 340 S C 1.598 176.214 174.600 0.027 0.000 1.016 340 S CA 1.380 59.618 58.200 0.063 0.000 0.974 340 S CB -0.535 62.773 63.200 0.179 0.000 0.786 340 S HN 0.647 nan 8.310 nan 0.000 0.492 341 L N 2.218 123.438 121.223 -0.005 0.000 2.127 341 L HA 0.017 4.356 4.340 -0.002 0.000 0.211 341 L C 0.661 177.515 176.870 -0.026 0.000 1.089 341 L CA 1.607 56.439 54.840 -0.014 0.000 0.757 341 L CB -0.731 41.308 42.059 -0.033 0.000 0.899 341 L HN 0.329 nan 8.230 nan 0.000 0.434 342 N N -1.466 117.205 118.700 -0.049 0.000 2.328 342 N HA 0.073 4.812 4.740 -0.002 0.000 0.247 342 N C 1.310 176.803 175.510 -0.028 0.000 1.165 342 N CA -0.162 52.861 53.050 -0.045 0.000 0.873 342 N CB 0.284 38.729 38.487 -0.071 0.000 1.125 342 N HN 0.121 nan 8.380 nan 0.000 0.513 343 L N 0.783 122.000 121.223 -0.010 0.000 1.990 343 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 343 L C 2.038 178.917 176.870 0.015 0.000 1.072 343 L CA 2.154 56.999 54.840 0.009 0.000 0.755 343 L CB -0.403 41.671 42.059 0.025 0.000 0.889 343 L HN 0.239 nan 8.230 nan 0.000 0.432 344 E N 0.255 120.464 120.200 0.014 0.000 2.035 344 E HA -0.258 4.091 4.350 -0.002 0.000 0.204 344 E C 2.060 178.671 176.600 0.018 0.000 1.025 344 E CA 2.009 58.420 56.400 0.019 0.000 0.835 344 E CB -0.121 29.588 29.700 0.014 0.000 0.764 344 E HN 0.426 nan 8.360 nan 0.000 0.457 345 E N -0.473 119.730 120.200 0.005 0.000 2.150 345 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 345 E C 2.211 178.814 176.600 0.005 0.000 0.985 345 E CA 1.398 57.799 56.400 0.001 0.000 0.814 345 E CB -0.478 29.210 29.700 -0.019 0.000 0.752 345 E HN 0.318 nan 8.360 nan 0.000 0.466 346 T N 1.675 116.228 114.554 -0.003 0.000 2.777 346 T HA -0.046 4.303 4.350 -0.002 0.000 0.266 346 T C 2.088 176.787 174.700 -0.002 0.000 1.040 346 T CA 0.617 62.713 62.100 -0.007 0.000 1.141 346 T CB -0.141 68.719 68.868 -0.014 0.000 0.868 346 T HN 0.089 nan 8.240 nan 0.000 0.444 347 L N 0.763 121.998 121.223 0.019 0.000 2.046 347 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 347 L C 2.864 179.756 176.870 0.036 0.000 1.077 347 L CA 1.132 55.993 54.840 0.035 0.000 0.747 347 L CB -0.598 41.503 42.059 0.071 0.000 0.896 347 L HN 0.295 nan 8.230 nan 0.000 0.432 348 S N -0.841 114.892 115.700 0.054 0.000 2.368 348 S HA -0.202 4.267 4.470 -0.002 0.000 0.225 348 S C 1.987 176.656 174.600 0.115 0.000 1.030 348 S CA 2.099 60.352 58.200 0.088 0.000 0.999 348 S CB -0.180 63.068 63.200 0.080 0.000 0.844 348 S HN 0.416 nan 8.310 nan 0.000 0.459 349 T N 2.626 117.234 114.554 0.091 0.000 2.777 349 T HA 0.057 4.406 4.350 -0.002 0.000 0.266 349 T C 1.726 176.446 174.700 0.034 0.000 1.040 349 T CA 1.413 63.590 62.100 0.128 0.000 1.141 349 T CB -0.372 68.560 68.868 0.106 0.000 0.868 349 T HN 0.327 nan 8.240 nan 0.000 0.444 350 L N 0.725 121.900 121.223 -0.079 0.000 2.083 350 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 350 L C 2.882 179.642 176.870 -0.182 0.000 1.083 350 L CA 1.091 55.772 54.840 -0.264 0.000 0.752 350 L CB -0.449 41.216 42.059 -0.657 0.000 0.899 350 L HN 0.179 nan 8.230 nan 0.000 0.433 351 E N -0.575 119.608 120.200 -0.028 0.000 2.072 351 E HA -0.236 4.113 4.350 -0.002 0.000 0.191 351 E C 1.990 178.700 176.600 0.185 0.000 0.985 351 E CA 1.230 57.729 56.400 0.165 0.000 0.801 351 E CB -0.261 29.542 29.700 0.172 0.000 0.750 351 E HN 0.477 nan 8.360 nan 0.000 0.452 352 Y N 1.362 121.660 120.300 -0.003 0.000 2.181 352 Y HA -0.177 4.372 4.550 -0.002 0.000 0.288 352 Y C 2.233 178.045 175.900 -0.145 0.000 1.146 352 Y CA 1.635 59.675 58.100 -0.100 0.000 1.164 352 Y CB -0.345 37.992 38.460 -0.206 0.000 0.982 352 Y HN 0.000 nan 8.280 nan 0.000 0.515 353 A N -0.851 122.038 122.820 0.116 0.000 1.930 353 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 353 A C 2.029 179.778 177.584 0.275 0.000 1.175 353 A CA 1.914 53.988 52.037 0.062 0.000 0.627 353 A CB -1.229 17.673 19.000 -0.164 0.000 0.815 353 A HN 0.716 nan 8.150 nan 0.000 0.443 354 H N -0.488 118.754 119.070 0.286 0.000 2.389 354 H HA -0.012 4.543 4.556 -0.002 0.000 0.299 354 H C 2.175 177.550 175.328 0.078 0.000 1.081 354 H CA 1.841 58.041 56.048 0.254 0.000 1.345 354 H CB -0.120 29.823 29.762 0.303 0.000 1.393 354 H HN 0.416 nan 8.280 nan 0.000 0.520 355 R N -0.111 120.374 120.500 -0.026 0.000 2.115 355 R HA -0.042 4.297 4.340 -0.002 0.000 0.226 355 R C 2.259 178.422 176.300 -0.228 0.000 1.100 355 R CA 0.943 56.947 56.100 -0.160 0.000 0.980 355 R CB -0.271 29.945 30.300 -0.141 0.000 0.875 355 R HN 0.406 nan 8.270 nan 0.000 0.445 356 A N 0.832 123.491 122.820 -0.267 0.000 1.902 356 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 356 A C 1.058 178.551 177.584 -0.151 0.000 1.181 356 A CA 1.216 53.094 52.037 -0.264 0.000 0.623 356 A CB 0.013 18.834 19.000 -0.299 0.000 0.818 356 A HN 0.223 nan 8.150 nan 0.000 0.443 357 K N 0.328 120.670 120.400 -0.095 0.000 2.716 357 K HA 0.135 4.454 4.320 -0.002 0.000 0.249 357 K C -1.591 174.947 176.600 -0.105 0.000 1.004 357 K CA -0.510 55.738 56.287 -0.064 0.000 0.968 357 K CB 0.476 32.983 32.500 0.012 0.000 1.214 357 K HN 0.251 nan 8.250 nan 0.000 0.476 358 N N 5.490 124.058 118.700 -0.220 0.000 2.408 358 N HA 0.240 4.979 4.740 -0.002 0.000 0.257 358 N C -0.792 174.616 175.510 -0.171 0.000 1.064 358 N CA -0.022 52.800 53.050 -0.380 0.000 0.952 358 N CB 0.462 38.680 38.487 -0.449 0.000 1.093 358 N HN 0.570 nan 8.380 nan 0.000 0.490 359 I N 2.957 123.467 120.570 -0.099 0.000 2.441 359 I HA 0.231 4.400 4.170 -0.002 0.000 0.295 359 I C -0.026 176.086 176.117 -0.008 0.000 0.994 359 I CA -1.111 60.161 61.300 -0.045 0.000 1.144 359 I CB 1.860 39.831 38.000 -0.048 0.000 1.314 359 I HN 0.233 nan 8.210 nan 0.000 0.445 360 L N 6.344 127.555 121.223 -0.019 0.000 2.380 360 L HA 0.242 4.581 4.340 -0.002 0.000 0.273 360 L C 0.203 177.048 176.870 -0.041 0.000 1.138 360 L CA 0.097 54.926 54.840 -0.018 0.000 0.832 360 L CB 0.179 42.224 42.059 -0.023 0.000 1.124 360 L HN 0.478 nan 8.230 nan 0.000 0.454 361 N N 3.930 122.594 118.700 -0.060 0.000 2.492 361 N HA 0.072 4.811 4.740 -0.002 0.000 0.262 361 N C -0.135 175.342 175.510 -0.055 0.000 1.202 361 N CA 0.021 53.025 53.050 -0.076 0.000 0.926 361 N CB 0.606 39.030 38.487 -0.106 0.000 1.078 361 N HN 0.492 nan 8.380 nan 0.000 0.454 362 K N 2.132 122.503 120.400 -0.048 0.000 2.156 362 K HA 0.187 4.506 4.320 -0.002 0.000 0.242 362 K C -1.916 174.663 176.600 -0.036 0.000 1.033 362 K CA -0.974 55.292 56.287 -0.036 0.000 0.878 362 K CB -0.127 32.355 32.500 -0.029 0.000 1.057 362 K HN 0.429 nan 8.250 nan 0.000 0.505 363 P HA -0.034 nan 4.420 nan 0.000 0.268 363 P C -0.308 176.976 177.300 -0.027 0.000 1.205 363 P CA 0.071 63.154 63.100 -0.028 0.000 0.771 363 P CB 0.584 32.271 31.700 -0.022 0.000 0.858 364 E N 1.025 121.207 120.200 -0.029 0.000 2.492 364 E HA -0.066 4.283 4.350 -0.002 0.000 0.204 364 E C 1.150 177.739 176.600 -0.019 0.000 1.073 364 E CA 0.096 56.480 56.400 -0.026 0.000 0.887 364 E CB -1.002 28.682 29.700 -0.027 0.000 0.813 364 E HN 0.255 nan 8.360 nan 0.000 0.562 365 V N 0.000 119.904 119.914 -0.017 0.000 2.409 365 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 365 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 365 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556