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 1g8w_1_D DATA FIRST_RESID 1 DATA SEQUENCE SNDIYFNFQR FNETNLILQR DASVSSSGQL RLTNLNGNGE PRVGSLGRAF DATA SEQUENCE YSAPIQIWDN TTGTVASFAT SFTFNIQVPN NAGPADGLAF ALVPVGSQPK DATA SEQUENCE DKGGFLGLFD GSNSNFHTVA VEFDTLYNKD WDPTERHIGI DVNSIRSIKT DATA SEQUENCE TRWDFVNGEN AEVLITYDSS TNLLVASLVY PSQKTSFIVS DTVDLKSVLP DATA SEQUENCE EWVSVGFSAT TGINKGNVET NDVLSWSFAS KLS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 N N 2.494 121.214 118.700 0.033 0.000 2.609 2 N HA 0.292 5.012 4.740 -0.033 0.000 0.234 2 N C -1.386 174.154 175.510 0.051 0.000 1.001 2 N CA -0.598 52.480 53.050 0.046 0.000 0.926 2 N CB 0.686 39.200 38.487 0.044 0.000 1.130 2 N HN 0.477 nan 8.380 nan 0.000 0.510 3 D N 1.566 122.000 120.400 0.058 0.000 2.332 3 D HA 0.480 5.100 4.640 -0.033 0.000 0.252 3 D C -0.272 176.088 176.300 0.100 0.000 1.050 3 D CA -0.221 53.816 54.000 0.062 0.000 0.970 3 D CB 1.966 42.789 40.800 0.039 0.000 1.141 3 D HN 0.240 nan 8.370 nan 0.000 0.485 4 I N 0.438 121.075 120.570 0.110 0.000 2.722 4 I HA 0.447 4.597 4.170 -0.033 0.000 0.292 4 I C -2.324 173.868 176.117 0.126 0.000 1.267 4 I CA -0.783 60.609 61.300 0.154 0.000 1.036 4 I CB 1.942 40.072 38.000 0.217 0.000 1.281 4 I HN 0.364 nan 8.210 nan 0.000 0.423 5 Y N 8.346 128.617 120.300 -0.049 0.000 2.436 5 Y HA 0.702 5.233 4.550 -0.031 0.000 0.327 5 Y C -2.197 173.608 175.900 -0.159 0.000 1.138 5 Y CA -1.172 56.807 58.100 -0.201 0.000 1.042 5 Y CB 1.403 39.769 38.460 -0.157 0.000 1.302 5 Y HN 0.557 nan 8.280 nan 0.000 0.439 6 F N 2.932 122.151 119.950 -1.218 0.000 2.645 6 F HA 0.744 5.253 4.527 -0.030 0.000 0.310 6 F C -1.900 173.007 175.800 -1.487 0.000 1.102 6 F CA -1.354 55.852 58.000 -1.324 0.000 0.952 6 F CB 1.838 40.138 39.000 -1.167 0.000 1.326 6 F HN 0.470 nan 8.300 nan 0.000 0.456 7 N N 1.217 119.402 118.700 -0.859 0.000 2.519 7 N HA 0.526 5.246 4.740 -0.033 0.000 0.291 7 N C -2.416 172.887 175.510 -0.345 0.000 1.107 7 N CA -0.451 52.264 53.050 -0.558 0.000 0.904 7 N CB 1.065 39.384 38.487 -0.281 0.000 1.500 7 N HN 0.538 nan 8.380 nan 0.000 0.510 8 F N 1.932 121.817 119.950 -0.108 0.000 2.375 8 F HA 0.408 4.915 4.527 -0.034 0.000 0.361 8 F C 1.339 177.012 175.800 -0.211 0.000 1.117 8 F CA -0.634 57.209 58.000 -0.263 0.000 1.037 8 F CB 2.058 40.697 39.000 -0.602 0.000 1.192 8 F HN 0.542 nan 8.300 nan 0.000 0.452 9 Q N 0.680 120.518 119.800 0.064 0.000 2.319 9 Q HA 0.175 4.496 4.340 -0.033 0.000 0.202 9 Q C 0.088 176.129 176.000 0.067 0.000 0.896 9 Q CA 0.001 55.851 55.803 0.077 0.000 0.942 9 Q CB 0.967 29.752 28.738 0.079 0.000 1.083 9 Q HN 0.309 nan 8.270 nan 0.000 0.510 10 R N -0.305 120.185 120.500 -0.016 0.000 2.523 10 R HA 0.328 4.648 4.340 -0.033 0.000 0.278 10 R C -1.935 174.302 176.300 -0.105 0.000 1.150 10 R CA -0.608 55.511 56.100 0.032 0.000 0.987 10 R CB -0.093 30.234 30.300 0.045 0.000 1.232 10 R HN 0.071 nan 8.270 nan 0.000 0.424 11 F N 2.659 122.629 119.950 0.033 0.000 2.380 11 F HA 0.621 5.127 4.527 -0.035 0.000 0.325 11 F C 1.284 177.032 175.800 -0.087 0.000 1.136 11 F CA -0.178 57.788 58.000 -0.056 0.000 1.171 11 F CB 1.154 40.151 39.000 -0.004 0.000 1.230 11 F HN 0.560 nan 8.300 nan 0.000 0.554 12 N N 0.717 119.440 118.700 0.037 0.000 2.367 12 N HA 0.041 4.761 4.740 -0.033 0.000 0.278 12 N C 0.099 175.598 175.510 -0.018 0.000 1.117 12 N CA -0.344 52.701 53.050 -0.009 0.000 0.867 12 N CB 1.770 40.217 38.487 -0.066 0.000 1.649 12 N HN 0.712 nan 8.380 nan 0.000 0.479 13 E N 1.221 121.417 120.200 -0.005 0.000 2.478 13 E HA -0.098 4.232 4.350 -0.033 0.000 0.198 13 E C 1.177 177.758 176.600 -0.031 0.000 1.046 13 E CA 1.070 57.465 56.400 -0.009 0.000 0.870 13 E CB -0.536 29.159 29.700 -0.008 0.000 0.818 13 E HN 0.714 nan 8.360 nan 0.000 0.527 14 T N 0.560 115.085 114.554 -0.048 0.000 3.035 14 T HA -0.105 4.225 4.350 -0.033 0.000 0.268 14 T C 1.122 175.776 174.700 -0.077 0.000 1.109 14 T CA 1.048 63.116 62.100 -0.054 0.000 1.119 14 T CB -0.391 68.448 68.868 -0.048 0.000 0.900 14 T HN 0.234 nan 8.240 nan 0.000 0.503 15 N N 0.282 118.920 118.700 -0.103 0.000 2.416 15 N HA 0.304 5.024 4.740 -0.033 0.000 0.267 15 N C -0.875 174.566 175.510 -0.115 0.000 1.294 15 N CA -0.516 52.449 53.050 -0.142 0.000 0.891 15 N CB 0.093 38.503 38.487 -0.128 0.000 1.238 15 N HN 0.279 nan 8.380 nan 0.000 0.508 16 L N 0.513 121.710 121.223 -0.044 0.000 2.388 16 L HA 0.596 4.916 4.340 -0.033 0.000 0.264 16 L C -0.683 176.211 176.870 0.040 0.000 0.998 16 L CA -0.802 54.068 54.840 0.051 0.000 0.817 16 L CB 2.392 44.505 42.059 0.091 0.000 1.338 16 L HN 0.056 nan 8.230 nan 0.000 0.414 17 I N 4.217 124.846 120.570 0.099 0.000 2.328 17 I HA 0.357 4.507 4.170 -0.033 0.000 0.287 17 I C -0.718 175.457 176.117 0.097 0.000 1.012 17 I CA -0.378 60.983 61.300 0.102 0.000 1.195 17 I CB 0.798 38.901 38.000 0.171 0.000 1.350 17 I HN 0.273 nan 8.210 nan 0.000 0.464 18 L N 6.900 128.148 121.223 0.041 0.000 2.309 18 L HA 0.503 4.823 4.340 -0.033 0.000 0.282 18 L C -0.325 176.553 176.870 0.015 0.000 1.036 18 L CA -0.582 54.260 54.840 0.003 0.000 0.806 18 L CB 1.308 43.356 42.059 -0.019 0.000 1.220 18 L HN 0.550 nan 8.230 nan 0.000 0.429 19 Q N 3.430 123.229 119.800 -0.002 0.000 2.337 19 Q HA 0.513 4.833 4.340 -0.033 0.000 0.270 19 Q C -0.500 175.489 176.000 -0.017 0.000 1.043 19 Q CA -0.831 54.980 55.803 0.012 0.000 0.794 19 Q CB 2.691 31.465 28.738 0.060 0.000 1.281 19 Q HN 0.508 nan 8.270 nan 0.000 0.446 20 R N 0.919 121.412 120.500 -0.013 0.000 3.982 20 R HA -0.210 4.110 4.340 -0.033 0.000 0.360 20 R C 0.159 176.442 176.300 -0.028 0.000 0.241 20 R CA 1.697 57.785 56.100 -0.019 0.000 1.177 20 R CB -1.386 28.901 30.300 -0.021 0.000 1.024 20 R HN 0.829 nan 8.270 nan 0.000 0.550 21 D N 1.762 122.141 120.400 -0.035 0.000 2.378 21 D HA 0.150 4.771 4.640 -0.033 0.000 0.227 21 D C 0.634 176.901 176.300 -0.055 0.000 1.012 21 D CA 0.955 54.931 54.000 -0.040 0.000 0.905 21 D CB -0.285 40.492 40.800 -0.037 0.000 0.895 21 D HN 0.519 nan 8.370 nan 0.000 0.532 22 A N 0.895 123.673 122.820 -0.069 0.000 2.483 22 A HA 0.409 4.710 4.320 -0.033 0.000 0.238 22 A C 0.704 178.242 177.584 -0.077 0.000 1.070 22 A CA 0.072 52.053 52.037 -0.094 0.000 0.770 22 A CB 0.269 19.200 19.000 -0.116 0.000 1.008 22 A HN 0.196 nan 8.150 nan 0.000 0.497 23 S N -0.262 115.384 115.700 -0.090 0.000 2.595 23 S HA 0.537 4.987 4.470 -0.033 0.000 0.270 23 S C -1.250 173.303 174.600 -0.078 0.000 1.145 23 S CA -0.678 57.482 58.200 -0.066 0.000 0.825 23 S CB 0.952 64.123 63.200 -0.048 0.000 1.107 23 S HN 1.114 nan 8.310 nan 0.000 0.461 24 V N 3.021 122.907 119.914 -0.047 0.000 2.357 24 V HA 0.623 4.724 4.120 -0.033 0.000 0.284 24 V C 0.877 176.965 176.094 -0.011 0.000 1.018 24 V CA -0.235 62.047 62.300 -0.031 0.000 0.841 24 V CB 0.962 32.794 31.823 0.015 0.000 0.991 24 V HN 1.137 nan 8.190 nan 0.000 0.437 25 S N 3.604 119.296 115.700 -0.012 0.000 2.580 25 S HA 0.039 4.489 4.470 -0.033 0.000 0.266 25 S C 1.557 176.167 174.600 0.017 0.000 1.354 25 S CA 0.185 58.385 58.200 0.001 0.000 1.008 25 S CB 0.884 64.085 63.200 0.002 0.000 0.898 25 S HN 1.072 nan 8.310 nan 0.000 0.555 26 S N 0.619 116.329 115.700 0.015 0.000 2.442 26 S HA -0.115 4.335 4.470 -0.033 0.000 0.236 26 S C 1.630 176.247 174.600 0.029 0.000 1.007 26 S CA 0.800 59.012 58.200 0.019 0.000 0.965 26 S CB -1.133 62.076 63.200 0.014 0.000 0.773 26 S HN 1.103 nan 8.310 nan 0.000 0.504 27 S N 0.406 116.126 115.700 0.034 0.000 2.650 27 S HA 0.473 4.924 4.470 -0.033 0.000 0.219 27 S C 1.407 176.048 174.600 0.070 0.000 0.960 27 S CA 0.151 58.378 58.200 0.045 0.000 0.925 27 S CB -0.581 62.644 63.200 0.042 0.000 0.775 27 S HN 1.423 nan 8.310 nan 0.000 0.525 28 G N 0.609 109.457 108.800 0.080 0.000 2.137 28 G HA2 -0.230 3.710 3.960 -0.033 0.000 0.237 28 G HA3 -0.230 3.710 3.960 -0.033 0.000 0.237 28 G C -0.313 174.715 174.900 0.214 0.000 1.002 28 G CA -0.104 45.077 45.100 0.135 0.000 0.702 28 G HN 0.603 nan 8.290 nan 0.000 0.515 29 Q N -0.920 118.949 119.800 0.115 0.000 2.245 29 Q HA 0.637 4.958 4.340 -0.033 0.000 0.256 29 Q C -0.175 175.753 176.000 -0.121 0.000 0.942 29 Q CA -1.055 54.780 55.803 0.053 0.000 0.896 29 Q CB 2.134 30.883 28.738 0.018 0.000 1.272 29 Q HN 0.288 nan 8.270 nan 0.000 0.442 30 L N 3.513 124.479 121.223 -0.428 0.000 2.295 30 L HA 0.210 4.531 4.340 -0.033 0.000 0.288 30 L C -0.762 175.885 176.870 -0.373 0.000 1.079 30 L CA 0.392 54.881 54.840 -0.585 0.000 0.830 30 L CB 0.136 41.464 42.059 -1.219 0.000 1.200 30 L HN 0.457 nan 8.230 nan 0.000 0.438 31 R N 6.117 126.477 120.500 -0.233 0.000 2.233 31 R HA 0.250 4.570 4.340 -0.033 0.000 0.334 31 R C 0.735 176.935 176.300 -0.167 0.000 1.037 31 R CA -0.453 55.547 56.100 -0.167 0.000 0.920 31 R CB 0.827 31.067 30.300 -0.100 0.000 1.137 31 R HN 0.760 nan 8.270 nan 0.000 0.492 32 L N 1.066 122.175 121.223 -0.191 0.000 2.141 32 L HA -0.080 4.241 4.340 -0.033 0.000 0.209 32 L C 1.194 177.994 176.870 -0.115 0.000 1.094 32 L CA 1.199 55.936 54.840 -0.172 0.000 0.763 32 L CB -0.238 41.701 42.059 -0.200 0.000 0.908 32 L HN 0.609 nan 8.230 nan 0.000 0.437 33 T N -3.870 110.629 114.554 -0.091 0.000 2.908 33 T HA 0.360 4.690 4.350 -0.033 0.000 0.290 33 T C 0.071 174.743 174.700 -0.046 0.000 1.034 33 T CA -1.001 61.062 62.100 -0.061 0.000 1.010 33 T CB 1.857 70.697 68.868 -0.047 0.000 1.068 33 T HN -0.135 nan 8.240 nan 0.000 0.481 34 N N 0.636 119.316 118.700 -0.034 0.000 2.260 34 N HA 0.376 5.096 4.740 -0.033 0.000 0.230 34 N C -0.090 175.410 175.510 -0.017 0.000 1.323 34 N CA -0.217 52.818 53.050 -0.025 0.000 0.897 34 N CB 0.191 38.667 38.487 -0.019 0.000 1.146 34 N HN 0.578 nan 8.380 nan 0.000 0.460 35 L N 0.078 121.293 121.223 -0.013 0.000 2.305 35 L HA 0.496 4.817 4.340 -0.033 0.000 0.261 35 L C 0.181 177.049 176.870 -0.004 0.000 1.100 35 L CA -0.772 54.064 54.840 -0.007 0.000 1.073 35 L CB 0.852 42.908 42.059 -0.005 0.000 1.656 35 L HN 0.425 nan 8.230 nan 0.000 0.536 36 N N -1.171 117.528 118.700 -0.001 0.000 3.343 36 N HA 0.258 4.979 4.740 -0.033 0.000 0.330 36 N C 0.627 176.137 175.510 0.000 0.000 1.560 36 N CA 0.217 53.267 53.050 -0.001 0.000 0.752 36 N CB 0.769 39.257 38.487 0.001 0.000 1.863 36 N HN 0.676 nan 8.380 nan 0.000 0.636 37 G N -0.276 108.524 108.800 0.001 0.000 2.656 37 G HA2 -0.254 3.687 3.960 -0.033 0.000 0.223 37 G HA3 -0.254 3.687 3.960 -0.033 0.000 0.223 37 G C -0.062 174.839 174.900 0.002 0.000 1.130 37 G CA 1.460 46.560 45.100 0.001 0.000 0.758 37 G HN 0.623 nan 8.290 nan 0.000 0.608 38 N N -2.464 116.238 118.700 0.003 0.000 2.329 38 N HA 0.474 5.194 4.740 -0.033 0.000 0.282 38 N C 0.201 175.714 175.510 0.005 0.000 1.198 38 N CA -0.212 52.840 53.050 0.004 0.000 0.790 38 N CB 1.329 39.819 38.487 0.005 0.000 1.579 38 N HN 0.096 nan 8.380 nan 0.000 0.475 39 G N 0.907 109.710 108.800 0.005 0.000 2.272 39 G HA2 -0.184 3.756 3.960 -0.033 0.000 0.280 39 G HA3 -0.184 3.756 3.960 -0.033 0.000 0.280 39 G C -0.503 174.402 174.900 0.009 0.000 0.571 39 G CA 0.785 45.889 45.100 0.007 0.000 2.012 39 G HN 0.347 nan 8.290 nan 0.000 0.546 40 E N 0.784 120.988 120.200 0.007 0.000 2.155 40 E HA 0.232 4.562 4.350 -0.033 0.000 0.264 40 E C -2.515 174.089 176.600 0.006 0.000 0.886 40 E CA -2.254 54.151 56.400 0.008 0.000 0.752 40 E CB 2.078 31.782 29.700 0.006 0.000 1.133 40 E HN 0.040 nan 8.360 nan 0.000 0.414 41 P HA -0.044 nan 4.420 nan 0.000 0.258 41 P C 0.120 177.420 177.300 0.001 0.000 1.187 41 P CA 0.355 63.457 63.100 0.004 0.000 0.767 41 P CB 0.337 32.042 31.700 0.009 0.000 0.770 42 R N 2.998 123.496 120.500 -0.003 0.000 2.734 42 R HA 0.176 4.496 4.340 -0.033 0.000 0.266 42 R C -0.438 175.860 176.300 -0.003 0.000 1.044 42 R CA -0.279 55.819 56.100 -0.003 0.000 1.128 42 R CB 0.333 30.630 30.300 -0.006 0.000 1.010 42 R HN 0.194 nan 8.270 nan 0.000 0.461 43 V N 2.758 122.672 119.914 -0.001 0.000 2.607 43 V HA 0.284 4.384 4.120 -0.033 0.000 0.289 43 V C 0.990 177.085 176.094 0.002 0.000 1.053 43 V CA 0.700 63.001 62.300 0.001 0.000 0.996 43 V CB 1.305 33.130 31.823 0.002 0.000 0.995 43 V HN 1.090 nan 8.190 nan 0.000 0.476 44 G N 3.481 112.284 108.800 0.005 0.000 2.273 44 G HA2 -0.238 3.703 3.960 -0.033 0.000 0.280 44 G HA3 -0.238 3.703 3.960 -0.033 0.000 0.280 44 G C 0.278 175.180 174.900 0.005 0.000 1.047 44 G CA 0.529 45.635 45.100 0.010 0.000 0.869 44 G HN 0.914 nan 8.290 nan 0.000 0.502 45 S N -0.979 114.719 115.700 -0.002 0.000 2.586 45 S HA 0.787 5.237 4.470 -0.033 0.000 0.274 45 S C -0.006 174.586 174.600 -0.013 0.000 1.281 45 S CA -0.299 57.894 58.200 -0.010 0.000 1.035 45 S CB 1.216 64.406 63.200 -0.017 0.000 0.962 45 S HN 1.134 nan 8.310 nan 0.000 0.512 46 L N 3.468 124.679 121.223 -0.021 0.000 2.505 46 L HA 0.785 5.105 4.340 -0.033 0.000 0.266 46 L C -0.550 176.294 176.870 -0.043 0.000 0.954 46 L CA -0.181 54.643 54.840 -0.028 0.000 0.852 46 L CB 1.541 43.590 42.059 -0.015 0.000 1.282 46 L HN 0.832 nan 8.230 nan 0.000 0.403 47 G N 4.456 113.216 108.800 -0.066 0.000 2.719 47 G HA2 0.677 4.618 3.960 -0.033 0.000 0.298 47 G HA3 0.677 4.618 3.960 -0.033 0.000 0.298 47 G C -1.799 173.024 174.900 -0.129 0.000 1.411 47 G CA -0.703 44.345 45.100 -0.087 0.000 0.991 47 G HN 0.567 nan 8.290 nan 0.000 0.509 48 R N 0.040 120.450 120.500 -0.150 0.000 2.795 48 R HA 0.845 5.165 4.340 -0.033 0.000 0.275 48 R C -1.018 175.054 176.300 -0.380 0.000 0.981 48 R CA -0.991 54.936 56.100 -0.289 0.000 0.917 48 R CB 2.669 32.855 30.300 -0.190 0.000 1.202 48 R HN 0.802 nan 8.270 nan 0.000 0.469 49 A N 2.151 124.559 122.820 -0.687 0.000 2.488 49 A HA 0.793 5.093 4.320 -0.033 0.000 0.298 49 A C -1.537 175.572 177.584 -0.792 0.000 1.044 49 A CA -0.585 51.159 52.037 -0.488 0.000 0.693 49 A CB 1.035 19.903 19.000 -0.220 0.000 1.272 49 A HN 0.530 nan 8.150 nan 0.000 0.402 50 F N -0.088 119.915 119.950 0.088 0.000 2.629 50 F HA 0.524 5.030 4.527 -0.034 0.000 0.316 50 F C -0.404 175.566 175.800 0.283 0.000 1.081 50 F CA -0.764 57.326 58.000 0.149 0.000 0.954 50 F CB 1.335 40.360 39.000 0.040 0.000 1.337 50 F HN 0.618 nan 8.300 nan 0.000 0.474 51 Y N 1.258 121.813 120.300 0.426 0.000 2.377 51 Y HA 0.192 4.729 4.550 -0.022 0.000 0.330 51 Y C 1.491 177.475 175.900 0.140 0.000 1.108 51 Y CA -0.552 57.677 58.100 0.215 0.000 1.308 51 Y CB 1.291 39.789 38.460 0.063 0.000 1.216 51 Y HN 0.630 nan 8.280 nan 0.000 0.518 52 S N 3.321 118.765 115.700 -0.427 0.000 2.537 52 S HA 0.092 4.543 4.470 -0.033 0.000 0.240 52 S C 0.595 174.978 174.600 -0.360 0.000 0.981 52 S CA 0.287 58.284 58.200 -0.338 0.000 0.948 52 S CB -0.450 62.571 63.200 -0.297 0.000 0.759 52 S HN 0.748 nan 8.310 nan 0.000 0.531 53 A N 2.054 124.556 122.820 -0.529 0.000 2.318 53 A HA 0.755 5.055 4.320 -0.033 0.000 0.317 53 A C -2.795 174.860 177.584 0.119 0.000 1.159 53 A CA -2.139 49.804 52.037 -0.156 0.000 0.799 53 A CB 0.716 19.667 19.000 -0.082 0.000 1.194 53 A HN 0.203 nan 8.150 nan 0.000 0.479 54 P HA 0.265 nan 4.420 nan 0.000 0.269 54 P C -0.642 176.909 177.300 0.418 0.000 1.215 54 P CA 0.032 63.286 63.100 0.258 0.000 0.780 54 P CB 0.449 32.291 31.700 0.237 0.000 0.898 55 I N 1.534 122.301 120.570 0.328 0.000 2.474 55 I HA 0.290 4.441 4.170 -0.033 0.000 0.294 55 I C 0.260 176.329 176.117 -0.081 0.000 1.005 55 I CA -0.630 60.781 61.300 0.185 0.000 1.113 55 I CB 1.487 39.544 38.000 0.094 0.000 1.289 55 I HN 0.369 nan 8.210 nan 0.000 0.436 56 Q N 3.838 123.323 119.800 -0.526 0.000 2.349 56 Q HA 0.257 4.577 4.340 -0.033 0.000 0.254 56 Q C 0.256 176.023 176.000 -0.389 0.000 0.980 56 Q CA -0.225 54.941 55.803 -1.061 0.000 0.924 56 Q CB 1.268 29.017 28.738 -1.648 0.000 1.209 56 Q HN 0.611 nan 8.270 nan 0.000 0.445 57 I N 5.658 126.106 120.570 -0.202 0.000 3.030 57 I HA 0.113 4.264 4.170 -0.033 0.000 0.270 57 I C -0.549 175.715 176.117 0.245 0.000 1.211 57 I CA 0.466 61.819 61.300 0.089 0.000 1.479 57 I CB 0.411 38.513 38.000 0.171 0.000 1.105 57 I HN 0.627 nan 8.210 nan 0.000 0.447 58 W N -0.587 120.636 121.300 -0.128 0.000 3.153 58 W HA 0.390 5.032 4.660 -0.030 0.000 0.316 58 W C -1.982 174.479 176.519 -0.097 0.000 1.255 58 W CA -1.196 56.111 57.345 -0.064 0.000 1.192 58 W CB 0.256 29.719 29.460 0.006 0.000 1.400 58 W HN -0.251 nan 8.180 nan 0.000 0.568 59 D N 1.904 122.264 120.400 -0.066 0.000 2.408 59 D HA 0.155 4.775 4.640 -0.033 0.000 0.243 59 D C 0.201 176.406 176.300 -0.158 0.000 1.075 59 D CA -0.295 53.562 54.000 -0.240 0.000 0.832 59 D CB 1.584 42.337 40.800 -0.078 0.000 1.162 59 D HN 0.481 nan 8.370 nan 0.000 0.515 60 N N 1.649 120.104 118.700 -0.408 0.000 2.494 60 N HA -0.118 4.603 4.740 -0.033 0.000 0.182 60 N C 1.562 177.085 175.510 0.022 0.000 1.076 60 N CA 1.449 54.427 53.050 -0.119 0.000 0.908 60 N CB 0.316 38.671 38.487 -0.221 0.000 0.967 60 N HN 0.481 nan 8.380 nan 0.000 0.449 61 T N -4.477 110.069 114.554 -0.013 0.000 3.009 61 T HA -0.027 4.304 4.350 -0.033 0.000 0.258 61 T C 1.685 176.410 174.700 0.041 0.000 1.063 61 T CA 1.357 63.467 62.100 0.018 0.000 1.139 61 T CB -0.576 68.295 68.868 0.005 0.000 0.890 61 T HN 0.191 nan 8.240 nan 0.000 0.471 62 T N -2.618 111.965 114.554 0.048 0.000 3.022 62 T HA 0.461 4.791 4.350 -0.033 0.000 0.250 62 T C 1.915 176.671 174.700 0.092 0.000 1.060 62 T CA 0.671 62.806 62.100 0.059 0.000 1.013 62 T CB -0.308 68.588 68.868 0.047 0.000 0.982 62 T HN 0.927 nan 8.240 nan 0.000 0.508 63 G N 2.135 111.021 108.800 0.142 0.000 2.166 63 G HA2 -0.274 3.666 3.960 -0.033 0.000 0.260 63 G HA3 -0.274 3.666 3.960 -0.033 0.000 0.260 63 G C 0.258 175.276 174.900 0.197 0.000 0.986 63 G CA 0.651 45.871 45.100 0.199 0.000 0.683 63 G HN 1.182 nan 8.290 nan 0.000 0.527 64 T N -2.238 112.424 114.554 0.181 0.000 2.922 64 T HA 0.729 5.059 4.350 -0.033 0.000 0.285 64 T C 0.032 174.874 174.700 0.235 0.000 1.005 64 T CA -0.366 61.830 62.100 0.160 0.000 1.061 64 T CB 2.868 71.797 68.868 0.102 0.000 1.007 64 T HN 0.768 nan 8.240 nan 0.000 0.502 65 V N 1.112 121.147 119.914 0.202 0.000 2.769 65 V HA 0.760 4.860 4.120 -0.033 0.000 0.312 65 V C 0.547 176.776 176.094 0.225 0.000 1.061 65 V CA -1.274 61.184 62.300 0.262 0.000 0.931 65 V CB 1.623 33.592 31.823 0.244 0.000 1.010 65 V HN 1.327 nan 8.190 nan 0.000 0.433 66 A N 2.346 125.329 122.820 0.272 0.000 2.302 66 A HA 0.732 5.032 4.320 -0.033 0.000 0.285 66 A C 0.240 178.024 177.584 0.333 0.000 1.105 66 A CA -0.209 51.977 52.037 0.249 0.000 0.816 66 A CB 0.591 19.733 19.000 0.237 0.000 1.067 66 A HN 0.753 nan 8.150 nan 0.000 0.489 67 S N -0.018 115.806 115.700 0.208 0.000 2.565 67 S HA 0.798 5.249 4.470 -0.033 0.000 0.290 67 S C -0.729 173.993 174.600 0.203 0.000 1.150 67 S CA -0.240 58.036 58.200 0.127 0.000 1.058 67 S CB 0.691 63.876 63.200 -0.025 0.000 1.032 67 S HN 0.846 nan 8.310 nan 0.000 0.510 68 F N -0.603 119.390 119.950 0.072 0.000 2.686 68 F HA 0.932 5.441 4.527 -0.030 0.000 0.311 68 F C -0.956 174.777 175.800 -0.113 0.000 1.128 68 F CA -1.390 56.547 58.000 -0.106 0.000 0.946 68 F CB 0.874 39.806 39.000 -0.114 0.000 1.336 68 F HN 0.656 nan 8.300 nan 0.000 0.457 69 A N 0.979 123.812 122.820 0.021 0.000 2.547 69 A HA 0.760 5.061 4.320 -0.033 0.000 0.297 69 A C -1.287 176.271 177.584 -0.043 0.000 1.056 69 A CA -0.413 51.620 52.037 -0.007 0.000 0.688 69 A CB 1.638 20.590 19.000 -0.079 0.000 1.282 69 A HN 1.220 nan 8.150 nan 0.000 0.400 70 T N 0.307 114.911 114.554 0.085 0.000 2.916 70 T HA 0.766 5.097 4.350 -0.033 0.000 0.305 70 T C -0.906 173.911 174.700 0.195 0.000 1.119 70 T CA 0.290 62.495 62.100 0.174 0.000 1.008 70 T CB 1.281 70.327 68.868 0.297 0.000 1.129 70 T HN 2.033 nan 8.240 nan 0.000 0.480 71 S N 3.122 119.012 115.700 0.317 0.000 2.540 71 S HA 0.910 5.360 4.470 -0.033 0.000 0.275 71 S C -1.174 173.717 174.600 0.485 0.000 1.123 71 S CA -0.808 57.511 58.200 0.198 0.000 0.907 71 S CB 1.193 64.443 63.200 0.083 0.000 1.081 71 S HN 0.890 nan 8.310 nan 0.000 0.476 72 F N -1.469 118.638 119.950 0.262 0.000 2.668 72 F HA 0.818 5.326 4.527 -0.031 0.000 0.309 72 F C -0.955 174.908 175.800 0.105 0.000 1.117 72 F CA -0.903 57.274 58.000 0.294 0.000 0.951 72 F CB 1.243 40.476 39.000 0.387 0.000 1.323 72 F HN 0.457 nan 8.300 nan 0.000 0.451 73 T N 3.034 117.753 114.554 0.275 0.000 2.786 73 T HA 0.632 4.963 4.350 -0.033 0.000 0.283 73 T C -1.114 173.664 174.700 0.129 0.000 0.992 73 T CA -0.392 61.733 62.100 0.040 0.000 0.954 73 T CB 0.701 69.592 68.868 0.038 0.000 0.934 73 T HN 0.610 nan 8.240 nan 0.000 0.440 74 F N 1.338 121.292 119.950 0.007 0.000 2.598 74 F HA 0.785 5.292 4.527 -0.033 0.000 0.327 74 F C -0.498 175.302 175.800 0.001 0.000 1.057 74 F CA -1.472 56.511 58.000 -0.028 0.000 0.957 74 F CB 1.459 40.415 39.000 -0.073 0.000 1.278 74 F HN 0.355 nan 8.300 nan 0.000 0.484 75 N N 2.557 121.485 118.700 0.380 0.000 2.480 75 N HA 0.380 5.100 4.740 -0.033 0.000 0.289 75 N C -1.991 173.720 175.510 0.333 0.000 1.073 75 N CA -0.260 52.967 53.050 0.295 0.000 0.885 75 N CB 1.588 40.161 38.487 0.144 0.000 1.421 75 N HN 0.787 nan 8.380 nan 0.000 0.503 76 I N 2.275 123.111 120.570 0.444 0.000 2.339 76 I HA 0.257 4.407 4.170 -0.033 0.000 0.290 76 I C 0.003 176.323 176.117 0.337 0.000 0.994 76 I CA -0.553 60.978 61.300 0.385 0.000 1.191 76 I CB 1.860 40.194 38.000 0.558 0.000 1.343 76 I HN 0.400 nan 8.210 nan 0.000 0.458 77 Q N 5.494 125.428 119.800 0.224 0.000 2.340 77 Q HA 0.562 4.882 4.340 -0.033 0.000 0.268 77 Q C -1.648 174.446 176.000 0.157 0.000 1.031 77 Q CA -0.659 55.250 55.803 0.177 0.000 0.804 77 Q CB 2.422 31.224 28.738 0.107 0.000 1.286 77 Q HN 0.506 nan 8.270 nan 0.000 0.448 78 V N 5.778 125.794 119.914 0.171 0.000 2.435 78 V HA 0.519 4.619 4.120 -0.033 0.000 0.290 78 V C -2.009 174.131 176.094 0.077 0.000 1.030 78 V CA -1.581 60.791 62.300 0.120 0.000 0.881 78 V CB 1.103 33.013 31.823 0.145 0.000 0.983 78 V HN 0.805 nan 8.190 nan 0.000 0.445 79 P HA 0.158 nan 4.420 nan 0.000 0.274 79 P C -0.429 176.889 177.300 0.031 0.000 1.231 79 P CA -0.566 62.556 63.100 0.035 0.000 0.790 79 P CB 0.577 32.292 31.700 0.026 0.000 0.951 80 N N 0.971 119.685 118.700 0.024 0.000 2.293 80 N HA -0.086 4.634 4.740 -0.033 0.000 0.253 80 N C 0.962 176.481 175.510 0.016 0.000 1.248 80 N CA 1.626 54.687 53.050 0.019 0.000 0.845 80 N CB -0.849 37.646 38.487 0.013 0.000 1.073 80 N HN 0.720 nan 8.380 nan 0.000 0.464 81 N N -1.034 117.674 118.700 0.014 0.000 2.681 81 N HA 0.069 4.789 4.740 -0.033 0.000 0.259 81 N C -0.178 175.338 175.510 0.011 0.000 1.066 81 N CA 0.892 53.949 53.050 0.011 0.000 0.717 81 N CB -1.677 36.815 38.487 0.007 0.000 0.885 81 N HN 1.014 nan 8.380 nan 0.000 0.547 82 A N -1.306 121.522 122.820 0.014 0.000 2.586 82 A HA 1.038 5.339 4.320 -0.033 0.000 0.291 82 A C 0.454 178.045 177.584 0.011 0.000 1.062 82 A CA 0.110 52.153 52.037 0.010 0.000 0.666 82 A CB 0.345 19.353 19.000 0.013 0.000 1.281 82 A HN 2.054 nan 8.150 nan 0.000 0.421 83 G N -0.087 108.712 108.800 -0.002 0.000 2.481 83 G HA2 0.712 4.652 3.960 -0.033 0.000 0.315 83 G HA3 0.712 4.652 3.960 -0.033 0.000 0.315 83 G C -3.231 171.640 174.900 -0.047 0.000 1.231 83 G CA -1.783 43.306 45.100 -0.018 0.000 0.968 83 G HN 0.450 nan 8.290 nan 0.000 0.482 84 P HA 0.441 nan 4.420 nan 0.000 0.269 84 P C -0.270 176.941 177.300 -0.148 0.000 1.209 84 P CA 0.293 63.272 63.100 -0.203 0.000 0.776 84 P CB 1.359 32.735 31.700 -0.541 0.000 0.876 85 A N 1.975 124.730 122.820 -0.109 0.000 2.594 85 A HA 0.238 4.538 4.320 -0.033 0.000 0.301 85 A C -0.205 177.356 177.584 -0.039 0.000 1.022 85 A CA -0.431 51.568 52.037 -0.064 0.000 0.738 85 A CB 0.305 19.279 19.000 -0.043 0.000 1.263 85 A HN 0.439 nan 8.150 nan 0.000 0.409 86 D N 0.238 120.626 120.400 -0.021 0.000 2.422 86 D HA 0.416 5.036 4.640 -0.033 0.000 0.218 86 D C 0.862 177.164 176.300 0.004 0.000 1.047 86 D CA 1.814 55.809 54.000 -0.009 0.000 0.885 86 D CB 1.267 42.076 40.800 0.015 0.000 1.035 86 D HN 1.451 nan 8.370 nan 0.000 0.502 87 G N 0.462 109.265 108.800 0.004 0.000 2.359 87 G HA2 0.260 4.201 3.960 -0.033 0.000 0.293 87 G HA3 0.260 4.201 3.960 -0.033 0.000 0.293 87 G C -2.190 172.710 174.900 -0.000 0.000 1.300 87 G CA -0.697 44.420 45.100 0.030 0.000 0.888 87 G HN 0.123 nan 8.290 nan 0.000 0.541 88 L N -0.456 120.772 121.223 0.008 0.000 2.409 88 L HA 0.930 5.250 4.340 -0.033 0.000 0.262 88 L C -0.452 176.495 176.870 0.128 0.000 0.992 88 L CA -0.544 54.272 54.840 -0.042 0.000 0.817 88 L CB 1.981 43.873 42.059 -0.278 0.000 1.350 88 L HN 1.955 nan 8.230 nan 0.000 0.411 89 A N 2.766 125.662 122.820 0.128 0.000 2.547 89 A HA 0.593 4.893 4.320 -0.033 0.000 0.297 89 A C -1.856 175.850 177.584 0.203 0.000 1.056 89 A CA -0.424 51.751 52.037 0.230 0.000 0.688 89 A CB 1.323 20.385 19.000 0.104 0.000 1.282 89 A HN 0.626 nan 8.150 nan 0.000 0.400 90 F N 2.157 122.203 119.950 0.159 0.000 2.394 90 F HA 0.735 5.243 4.527 -0.032 0.000 0.340 90 F C 0.183 175.959 175.800 -0.041 0.000 1.105 90 F CA 0.202 58.143 58.000 -0.099 0.000 1.124 90 F CB 1.197 40.252 39.000 0.092 0.000 1.145 90 F HN 0.978 nan 8.300 nan 0.000 0.505 91 A N 5.765 128.012 122.820 -0.956 0.000 2.549 91 A HA 0.732 5.032 4.320 -0.033 0.000 0.297 91 A C -2.160 175.073 177.584 -0.585 0.000 1.061 91 A CA -0.728 50.977 52.037 -0.553 0.000 0.690 91 A CB 1.297 20.152 19.000 -0.242 0.000 1.287 91 A HN 0.688 nan 8.150 nan 0.000 0.402 92 L N 1.653 122.693 121.223 -0.306 0.000 2.276 92 L HA 0.666 4.986 4.340 -0.033 0.000 0.286 92 L C -0.046 176.755 176.870 -0.114 0.000 1.024 92 L CA -0.269 54.445 54.840 -0.209 0.000 0.826 92 L CB 1.284 43.273 42.059 -0.117 0.000 1.211 92 L HN 0.549 nan 8.230 nan 0.000 0.422 93 V N 5.253 125.075 119.914 -0.153 0.000 3.046 93 V HA 0.686 4.787 4.120 -0.033 0.000 0.316 93 V C -2.303 173.703 176.094 -0.146 0.000 1.104 93 V CA -2.478 59.733 62.300 -0.148 0.000 1.006 93 V CB 3.198 34.872 31.823 -0.248 0.000 1.058 93 V HN 0.473 nan 8.190 nan 0.000 0.440 94 P HA 0.131 nan 4.420 nan 0.000 0.268 94 P C 0.833 178.045 177.300 -0.147 0.000 1.205 94 P CA 0.167 63.226 63.100 -0.069 0.000 0.771 94 P CB 0.784 32.467 31.700 -0.030 0.000 0.858 95 V N 3.521 123.372 119.914 -0.104 0.000 2.233 95 V HA -0.276 3.825 4.120 -0.033 0.000 0.252 95 V C 2.296 178.288 176.094 -0.169 0.000 1.063 95 V CA 2.837 65.058 62.300 -0.132 0.000 1.032 95 V CB -1.647 30.133 31.823 -0.071 0.000 0.645 95 V HN 0.872 nan 8.190 nan 0.000 0.446 96 G N -1.297 107.427 108.800 -0.126 0.000 2.813 96 G HA2 -0.068 3.872 3.960 -0.033 0.000 0.209 96 G HA3 -0.068 3.872 3.960 -0.033 0.000 0.209 96 G C 0.786 175.615 174.900 -0.119 0.000 1.150 96 G CA 0.658 45.690 45.100 -0.113 0.000 0.785 96 G HN 0.478 nan 8.290 nan 0.000 0.535 97 S N 0.479 116.091 115.700 -0.147 0.000 2.817 97 S HA -0.019 4.431 4.470 -0.033 0.000 0.333 97 S C 0.282 174.820 174.600 -0.104 0.000 1.227 97 S CA 0.343 58.465 58.200 -0.130 0.000 1.027 97 S CB 0.240 63.326 63.200 -0.191 0.000 0.732 97 S HN 0.354 nan 8.310 nan 0.000 0.499 98 Q N 3.952 123.724 119.800 -0.048 0.000 2.297 98 Q HA 0.499 4.820 4.340 -0.033 0.000 0.268 98 Q C -2.331 173.660 176.000 -0.015 0.000 1.045 98 Q CA -2.255 53.537 55.803 -0.019 0.000 0.861 98 Q CB 0.888 29.618 28.738 -0.014 0.000 1.344 98 Q HN 0.473 nan 8.270 nan 0.000 0.452 99 P HA -0.010 nan 4.420 nan 0.000 0.267 99 P C -0.117 177.152 177.300 -0.052 0.000 1.201 99 P CA 0.258 63.344 63.100 -0.024 0.000 0.775 99 P CB 0.742 32.434 31.700 -0.012 0.000 0.854 100 K N 1.012 121.356 120.400 -0.094 0.000 1.950 100 K HA 0.368 4.668 4.320 -0.033 0.000 0.259 100 K C -0.239 176.306 176.600 -0.091 0.000 1.013 100 K CA -0.633 55.581 56.287 -0.121 0.000 1.147 100 K CB -0.490 31.863 32.500 -0.245 0.000 2.115 100 K HN 0.279 nan 8.250 nan 0.000 0.877 101 D N 1.465 121.789 120.400 -0.127 0.000 2.378 101 D HA 0.081 4.702 4.640 -0.033 0.000 0.238 101 D C 0.219 176.576 176.300 0.095 0.000 1.180 101 D CA 0.447 54.432 54.000 -0.026 0.000 0.895 101 D CB 0.587 41.314 40.800 -0.121 0.000 1.192 101 D HN 0.131 nan 8.370 nan 0.000 0.438 102 K N 0.310 120.788 120.400 0.130 0.000 2.627 102 K HA 0.560 4.861 4.320 -0.033 0.000 0.269 102 K C 1.176 177.877 176.600 0.168 0.000 1.029 102 K CA -0.689 55.666 56.287 0.114 0.000 1.026 102 K CB -0.013 32.531 32.500 0.074 0.000 1.350 102 K HN 0.488 nan 8.250 nan 0.000 0.506 103 G N 0.232 109.092 108.800 0.100 0.000 2.652 103 G HA2 -0.402 3.539 3.960 -0.033 0.000 0.318 103 G HA3 -0.402 3.539 3.960 -0.033 0.000 0.318 103 G C 1.057 176.006 174.900 0.083 0.000 1.295 103 G CA 0.465 45.613 45.100 0.080 0.000 0.999 103 G HN 0.758 nan 8.290 nan 0.000 0.548 104 G N -1.044 107.785 108.800 0.049 0.000 2.549 104 G HA2 0.002 3.942 3.960 -0.033 0.000 0.222 104 G HA3 0.002 3.942 3.960 -0.033 0.000 0.222 104 G C 1.435 176.332 174.900 -0.006 0.000 1.100 104 G CA 1.598 46.732 45.100 0.056 0.000 0.739 104 G HN 0.468 nan 8.290 nan 0.000 0.577 105 F N -0.126 119.913 119.950 0.147 0.000 2.811 105 F HA 0.332 4.840 4.527 -0.032 0.000 0.301 105 F C 1.590 177.395 175.800 0.007 0.000 1.151 105 F CA -0.352 57.675 58.000 0.045 0.000 1.412 105 F CB -0.003 38.998 39.000 0.001 0.000 1.113 105 F HN -0.055 nan 8.300 nan 0.000 0.579 106 L N -0.098 121.210 121.223 0.141 0.000 4.312 106 L HA -0.360 3.960 4.340 -0.033 0.000 0.427 106 L C 1.540 178.399 176.870 -0.019 0.000 1.149 106 L CA 0.561 55.432 54.840 0.052 0.000 0.978 106 L CB -2.278 39.811 42.059 0.050 0.000 1.963 106 L HN 0.457 nan 8.230 nan 0.000 0.970 107 G N -0.996 107.801 108.800 -0.004 0.000 2.189 107 G HA2 -0.344 3.597 3.960 -0.033 0.000 0.267 107 G HA3 -0.344 3.597 3.960 -0.033 0.000 0.267 107 G C 0.622 175.400 174.900 -0.203 0.000 0.975 107 G CA 0.594 45.650 45.100 -0.075 0.000 0.644 107 G HN 0.419 nan 8.290 nan 0.000 0.537 108 L N -1.900 119.111 121.223 -0.353 0.000 2.575 108 L HA 0.500 4.820 4.340 -0.033 0.000 0.228 108 L C 0.690 176.762 176.870 -1.331 0.000 1.075 108 L CA 0.139 54.499 54.840 -0.801 0.000 0.867 108 L CB 0.158 41.608 42.059 -1.014 0.000 1.097 108 L HN 0.147 nan 8.230 nan 0.000 0.485 109 F N -1.603 118.088 119.950 -0.432 0.000 2.640 109 F HA 0.335 4.843 4.527 -0.031 0.000 0.324 109 F C 0.828 176.120 175.800 -0.847 0.000 1.077 109 F CA -0.904 56.574 58.000 -0.870 0.000 0.965 109 F CB 0.851 39.508 39.000 -0.571 0.000 1.351 109 F HN -0.333 nan 8.300 nan 0.000 0.487 110 D N -0.415 119.607 120.400 -0.629 0.000 2.490 110 D HA 0.197 4.817 4.640 -0.033 0.000 0.244 110 D C 1.718 177.515 176.300 -0.839 0.000 0.979 110 D CA 1.609 55.287 54.000 -0.536 0.000 0.924 110 D CB 0.711 41.573 40.800 0.103 0.000 1.075 110 D HN 0.804 nan 8.370 nan 0.000 0.488 111 G N 0.631 109.248 108.800 -0.305 0.000 2.176 111 G HA2 -0.282 3.658 3.960 -0.033 0.000 0.232 111 G HA3 -0.282 3.658 3.960 -0.033 0.000 0.232 111 G C 0.867 175.805 174.900 0.064 0.000 0.986 111 G CA 1.073 46.176 45.100 0.005 0.000 0.643 111 G HN 0.521 nan 8.290 nan 0.000 0.522 112 S N -0.194 115.541 115.700 0.059 0.000 2.354 112 S HA 0.529 4.979 4.470 -0.033 0.000 0.209 112 S C 1.026 175.652 174.600 0.043 0.000 1.248 112 S CA 0.785 59.014 58.200 0.049 0.000 1.211 112 S CB 0.371 63.590 63.200 0.032 0.000 0.896 112 S HN 0.205 nan 8.310 nan 0.000 0.447 113 N N -0.200 118.477 118.700 -0.039 0.000 2.039 113 N HA 0.245 4.965 4.740 -0.033 0.000 0.228 113 N C -1.033 174.304 175.510 -0.288 0.000 1.369 113 N CA -0.051 52.931 53.050 -0.113 0.000 0.806 113 N CB 0.766 39.210 38.487 -0.072 0.000 1.190 113 N HN 0.380 nan 8.380 nan 0.000 0.506 114 S N 1.248 116.695 115.700 -0.421 0.000 2.549 114 S HA 0.011 4.461 4.470 -0.033 0.000 0.286 114 S C 0.476 174.465 174.600 -1.018 0.000 1.314 114 S CA -0.207 57.648 58.200 -0.575 0.000 1.062 114 S CB 0.794 63.716 63.200 -0.463 0.000 0.865 114 S HN 0.261 nan 8.310 nan 0.000 0.498 115 N N 1.212 119.534 118.700 -0.631 0.000 2.431 115 N HA 0.088 4.808 4.740 -0.033 0.000 0.265 115 N C -0.314 174.822 175.510 -0.623 0.000 1.184 115 N CA -0.292 52.377 53.050 -0.634 0.000 0.943 115 N CB 0.171 38.325 38.487 -0.554 0.000 1.080 115 N HN 0.500 nan 8.380 nan 0.000 0.477 116 F N 1.739 121.629 119.950 -0.100 0.000 2.765 116 F HA 0.174 4.680 4.527 -0.034 0.000 0.302 116 F C 0.604 176.453 175.800 0.081 0.000 1.111 116 F CA -0.306 57.709 58.000 0.026 0.000 1.359 116 F CB -0.537 38.532 39.000 0.115 0.000 1.097 116 F HN 0.611 nan 8.300 nan 0.000 0.577 117 H N -0.199 118.976 119.070 0.176 0.000 2.594 117 H HA -0.176 4.361 4.556 -0.031 0.000 0.316 117 H C -0.331 175.078 175.328 0.135 0.000 1.107 117 H CA 0.738 56.861 56.048 0.126 0.000 1.133 117 H CB -2.089 27.725 29.762 0.087 0.000 1.459 117 H HN 0.096 nan 8.280 nan 0.000 0.411 118 T N 0.096 114.808 114.554 0.263 0.000 2.863 118 T HA 0.648 4.978 4.350 -0.033 0.000 0.285 118 T C -0.047 174.784 174.700 0.217 0.000 1.009 118 T CA -0.736 61.479 62.100 0.191 0.000 0.989 118 T CB 2.509 71.439 68.868 0.103 0.000 1.004 118 T HN 0.052 nan 8.240 nan 0.000 0.455 119 V N 1.789 121.786 119.914 0.138 0.000 2.638 119 V HA 0.910 5.011 4.120 -0.033 0.000 0.306 119 V C -0.450 175.721 176.094 0.128 0.000 1.052 119 V CA -0.669 61.721 62.300 0.149 0.000 0.885 119 V CB 1.595 33.485 31.823 0.111 0.000 0.999 119 V HN 1.158 nan 8.190 nan 0.000 0.424 120 A N 3.745 126.671 122.820 0.176 0.000 2.587 120 A HA 0.904 5.204 4.320 -0.033 0.000 0.293 120 A C -1.575 176.119 177.584 0.183 0.000 1.087 120 A CA -0.578 51.553 52.037 0.157 0.000 0.692 120 A CB 2.212 21.277 19.000 0.109 0.000 1.291 120 A HN 0.663 nan 8.150 nan 0.000 0.407 121 V N 2.392 122.440 119.914 0.223 0.000 2.350 121 V HA 0.404 4.504 4.120 -0.033 0.000 0.285 121 V C -0.033 176.038 176.094 -0.038 0.000 1.014 121 V CA -0.321 62.044 62.300 0.108 0.000 0.831 121 V CB 1.049 33.006 31.823 0.224 0.000 1.000 121 V HN 1.000 nan 8.190 nan 0.000 0.433 122 E N 4.140 124.222 120.200 -0.196 0.000 2.222 122 E HA 0.633 4.963 4.350 -0.033 0.000 0.272 122 E C -1.481 174.719 176.600 -0.668 0.000 0.982 122 E CA -0.721 55.544 56.400 -0.224 0.000 0.842 122 E CB 1.643 31.322 29.700 -0.036 0.000 1.144 122 E HN 0.419 nan 8.360 nan 0.000 0.397 123 F N 1.197 121.083 119.950 -0.106 0.000 2.449 123 F HA 0.201 4.708 4.527 -0.033 0.000 0.344 123 F C -0.204 175.589 175.800 -0.011 0.000 1.180 123 F CA -0.950 56.895 58.000 -0.258 0.000 1.209 123 F CB 0.960 39.657 39.000 -0.505 0.000 1.440 123 F HN 0.419 nan 8.300 nan 0.000 0.526 124 D N 1.535 121.936 120.400 0.002 0.000 2.358 124 D HA 0.053 4.674 4.640 -0.033 0.000 0.258 124 D C 1.184 177.516 176.300 0.053 0.000 1.223 124 D CA 0.439 54.401 54.000 -0.063 0.000 0.886 124 D CB 1.307 41.827 40.800 -0.467 0.000 1.120 124 D HN 0.557 nan 8.370 nan 0.000 0.482 125 T N 0.995 115.566 114.554 0.029 0.000 3.023 125 T HA 0.177 4.507 4.350 -0.033 0.000 0.253 125 T C 0.541 175.168 174.700 -0.122 0.000 1.038 125 T CA -0.392 61.626 62.100 -0.136 0.000 0.962 125 T CB 0.396 69.077 68.868 -0.312 0.000 1.018 125 T HN 0.166 nan 8.240 nan 0.000 0.521 126 L N 1.507 122.715 121.223 -0.026 0.000 2.386 126 L HA 0.592 4.912 4.340 -0.033 0.000 0.271 126 L C -1.225 175.696 176.870 0.084 0.000 0.993 126 L CA -1.724 53.121 54.840 0.009 0.000 0.819 126 L CB 1.750 43.795 42.059 -0.024 0.000 1.294 126 L HN 0.268 nan 8.230 nan 0.000 0.414 127 Y N 4.114 124.399 120.300 -0.026 0.000 2.436 127 Y HA 0.363 4.893 4.550 -0.033 0.000 0.336 127 Y C -0.580 175.234 175.900 -0.143 0.000 1.049 127 Y CA -0.240 57.838 58.100 -0.036 0.000 1.294 127 Y CB 0.337 38.773 38.460 -0.041 0.000 1.179 127 Y HN 0.709 nan 8.280 nan 0.000 0.520 128 N N 6.138 124.316 118.700 -0.870 0.000 2.564 128 N HA 0.190 4.910 4.740 -0.033 0.000 0.248 128 N C 0.525 175.193 175.510 -1.403 0.000 0.986 128 N CA -0.662 51.727 53.050 -1.101 0.000 0.921 128 N CB 1.515 39.250 38.487 -1.254 0.000 1.136 128 N HN 0.521 nan 8.380 nan 0.000 0.509 129 K N 1.373 121.011 120.400 -1.269 0.000 2.066 129 K HA -0.277 4.023 4.320 -0.033 0.000 0.221 129 K C 0.443 176.716 176.600 -0.545 0.000 1.056 129 K CA 2.049 57.864 56.287 -0.786 0.000 0.950 129 K CB -0.176 32.091 32.500 -0.390 0.000 0.726 129 K HN 0.569 nan 8.250 nan 0.000 0.456 130 D N -2.191 117.839 120.400 -0.616 0.000 2.228 130 D HA -0.164 4.456 4.640 -0.033 0.000 0.203 130 D C 1.338 177.552 176.300 -0.144 0.000 0.988 130 D CA 1.661 55.441 54.000 -0.367 0.000 0.864 130 D CB -0.055 40.548 40.800 -0.328 0.000 0.928 130 D HN 0.681 nan 8.370 nan 0.000 0.469 131 W N -1.675 119.548 121.300 -0.128 0.000 1.868 131 W HA 0.376 5.017 4.660 -0.032 0.000 0.203 131 W C -0.752 175.722 176.519 -0.074 0.000 0.857 131 W CA -0.480 56.814 57.345 -0.085 0.000 0.992 131 W CB 0.029 29.437 29.460 -0.087 0.000 0.847 131 W HN -0.392 nan 8.180 nan 0.000 0.579 132 D N 4.058 124.386 120.400 -0.120 0.000 2.283 132 D HA 0.276 4.896 4.640 -0.033 0.000 0.248 132 D C -1.866 174.494 176.300 0.099 0.000 1.072 132 D CA -1.370 52.667 54.000 0.062 0.000 0.929 132 D CB 1.334 42.173 40.800 0.065 0.000 1.182 132 D HN -0.170 nan 8.370 nan 0.000 0.433 133 P HA 0.084 nan 4.420 nan 0.000 0.274 133 P C 0.557 177.915 177.300 0.095 0.000 1.256 133 P CA -0.296 62.787 63.100 -0.028 0.000 0.795 133 P CB 0.710 32.289 31.700 -0.201 0.000 1.038 134 T N -0.834 113.689 114.554 -0.052 0.000 2.788 134 T HA -0.079 4.251 4.350 -0.033 0.000 0.268 134 T C 0.696 175.288 174.700 -0.179 0.000 1.044 134 T CA 1.410 63.312 62.100 -0.330 0.000 1.139 134 T CB -0.159 68.522 68.868 -0.312 0.000 0.867 134 T HN 0.492 nan 8.240 nan 0.000 0.454 135 E N 0.660 120.862 120.200 0.004 0.000 2.232 135 E HA 0.392 4.723 4.350 -0.033 0.000 0.265 135 E C -0.253 176.520 176.600 0.288 0.000 1.001 135 E CA -0.807 55.645 56.400 0.087 0.000 0.870 135 E CB 1.189 30.936 29.700 0.078 0.000 1.175 135 E HN 0.178 nan 8.360 nan 0.000 0.407 136 R N 1.810 122.431 120.500 0.202 0.000 2.640 136 R HA 0.063 4.383 4.340 -0.033 0.000 0.270 136 R C 0.196 176.729 176.300 0.388 0.000 1.024 136 R CA 0.526 56.751 56.100 0.209 0.000 1.085 136 R CB 0.123 30.380 30.300 -0.071 0.000 0.963 136 R HN 0.611 nan 8.270 nan 0.000 0.426 137 H N 0.145 119.445 119.070 0.384 0.000 2.933 137 H HA 0.433 4.970 4.556 -0.033 0.000 0.310 137 H C -0.839 174.653 175.328 0.274 0.000 1.351 137 H CA -1.012 55.248 56.048 0.354 0.000 1.137 137 H CB 1.068 30.953 29.762 0.205 0.000 1.853 137 H HN 0.344 nan 8.280 nan 0.000 0.539 138 I N 0.640 121.302 120.570 0.153 0.000 2.404 138 I HA 0.567 4.717 4.170 -0.033 0.000 0.293 138 I C 0.200 176.310 176.117 -0.012 0.000 0.992 138 I CA -0.521 60.668 61.300 -0.185 0.000 1.149 138 I CB 1.994 39.861 38.000 -0.223 0.000 1.315 138 I HN 0.780 nan 8.210 nan 0.000 0.446 139 G N 6.272 115.021 108.800 -0.085 0.000 2.620 139 G HA2 0.696 4.636 3.960 -0.033 0.000 0.301 139 G HA3 0.696 4.636 3.960 -0.033 0.000 0.301 139 G C -1.074 173.821 174.900 -0.009 0.000 1.347 139 G CA -0.539 44.585 45.100 0.039 0.000 0.971 139 G HN 0.457 nan 8.290 nan 0.000 0.488 140 I N 1.951 122.539 120.570 0.030 0.000 2.297 140 I HA 0.212 4.363 4.170 -0.033 0.000 0.291 140 I C -0.871 175.274 176.117 0.047 0.000 1.033 140 I CA -0.656 60.673 61.300 0.050 0.000 1.253 140 I CB 1.378 39.415 38.000 0.062 0.000 1.396 140 I HN 0.209 nan 8.210 nan 0.000 0.476 141 D N 6.738 127.178 120.400 0.066 0.000 2.280 141 D HA 0.316 4.936 4.640 -0.033 0.000 0.236 141 D C -0.378 175.964 176.300 0.069 0.000 1.082 141 D CA -0.165 53.856 54.000 0.034 0.000 0.834 141 D CB 2.411 43.263 40.800 0.087 0.000 1.100 141 D HN 0.069 nan 8.370 nan 0.000 0.486 142 V N 4.043 123.957 119.914 -0.001 0.000 2.276 142 V HA 0.228 4.329 4.120 -0.033 0.000 0.268 142 V C 0.534 176.627 176.094 -0.001 0.000 1.032 142 V CA -0.684 61.638 62.300 0.036 0.000 0.810 142 V CB 0.167 32.004 31.823 0.023 0.000 1.060 142 V HN 0.574 nan 8.190 nan 0.000 0.446 143 N N 1.271 120.022 118.700 0.086 0.000 2.948 143 N HA -0.167 4.553 4.740 -0.033 0.000 0.239 143 N C 0.090 175.511 175.510 -0.148 0.000 0.954 143 N CA 1.592 54.730 53.050 0.147 0.000 0.941 143 N CB -0.566 37.965 38.487 0.075 0.000 1.101 143 N HN 0.780 nan 8.380 nan 0.000 0.579 144 S N -0.696 114.592 115.700 -0.687 0.000 2.537 144 S HA 0.534 4.984 4.470 -0.033 0.000 0.270 144 S C 0.508 174.357 174.600 -1.252 0.000 1.142 144 S CA -0.618 57.068 58.200 -0.857 0.000 0.870 144 S CB 1.306 64.285 63.200 -0.368 0.000 1.112 144 S HN 0.054 nan 8.310 nan 0.000 0.466 145 I N 2.862 122.755 120.570 -1.128 0.000 3.001 145 I HA 0.208 4.358 4.170 -0.033 0.000 0.268 145 I C 1.224 176.927 176.117 -0.690 0.000 1.267 145 I CA 0.744 61.541 61.300 -0.839 0.000 1.472 145 I CB -0.282 37.193 38.000 -0.875 0.000 1.089 145 I HN 0.624 nan 8.210 nan 0.000 0.468 146 R N 1.093 121.263 120.500 -0.550 0.000 2.308 146 R HA 0.216 4.536 4.340 -0.033 0.000 0.325 146 R C -0.175 176.044 176.300 -0.134 0.000 1.161 146 R CA -0.124 55.839 56.100 -0.228 0.000 1.022 146 R CB 0.151 30.392 30.300 -0.099 0.000 1.091 146 R HN 0.200 nan 8.270 nan 0.000 0.497 147 S N 4.935 120.605 115.700 -0.050 0.000 2.558 147 S HA -0.057 4.393 4.470 -0.033 0.000 0.293 147 S C 1.340 175.935 174.600 -0.008 0.000 1.292 147 S CA -0.384 57.808 58.200 -0.013 0.000 1.063 147 S CB 0.672 63.905 63.200 0.056 0.000 0.831 147 S HN 0.595 nan 8.310 nan 0.000 0.499 148 I N 1.800 122.366 120.570 -0.007 0.000 3.291 148 I HA 0.153 4.303 4.170 -0.033 0.000 0.279 148 I C 0.813 176.941 176.117 0.018 0.000 1.294 148 I CA 1.240 62.541 61.300 0.002 0.000 1.428 148 I CB -0.959 37.043 38.000 0.004 0.000 1.070 148 I HN 0.676 nan 8.210 nan 0.000 0.478 149 K N -0.355 120.062 120.400 0.027 0.000 2.740 149 K HA 0.193 4.493 4.320 -0.033 0.000 0.279 149 K C -0.852 175.779 176.600 0.052 0.000 1.038 149 K CA -0.241 56.068 56.287 0.036 0.000 0.887 149 K CB 0.870 33.393 32.500 0.039 0.000 1.411 149 K HN 0.029 nan 8.250 nan 0.000 0.381 150 T N -1.501 113.089 114.554 0.059 0.000 2.696 150 T HA 0.692 5.022 4.350 -0.033 0.000 0.291 150 T C -1.031 173.738 174.700 0.114 0.000 1.095 150 T CA -0.629 61.528 62.100 0.096 0.000 1.026 150 T CB 1.970 70.888 68.868 0.083 0.000 1.390 150 T HN 0.484 nan 8.240 nan 0.000 0.513 151 T N -0.085 114.572 114.554 0.173 0.000 2.932 151 T HA 0.478 4.808 4.350 -0.033 0.000 0.318 151 T C -1.218 173.655 174.700 0.287 0.000 1.265 151 T CA -0.744 61.478 62.100 0.203 0.000 1.036 151 T CB 1.551 70.543 68.868 0.205 0.000 1.209 151 T HN 0.720 nan 8.240 nan 0.000 0.484 152 R N 2.124 122.799 120.500 0.291 0.000 2.522 152 R HA 0.147 4.467 4.340 -0.033 0.000 0.284 152 R C -1.072 175.484 176.300 0.428 0.000 1.032 152 R CA -0.025 56.273 56.100 0.330 0.000 1.049 152 R CB 0.306 30.772 30.300 0.277 0.000 0.956 152 R HN 0.634 nan 8.270 nan 0.000 0.422 153 W N 5.446 126.782 121.300 0.060 0.000 2.554 153 W HA 0.253 4.894 4.660 -0.032 0.000 0.324 153 W C -1.222 175.210 176.519 -0.145 0.000 1.018 153 W CA -1.300 55.844 57.345 -0.334 0.000 1.243 153 W CB 1.062 30.397 29.460 -0.207 0.000 1.345 153 W HN 0.445 nan 8.180 nan 0.000 0.441 154 D N 6.926 127.186 120.400 -0.234 0.000 2.483 154 D HA 0.029 4.649 4.640 -0.033 0.000 0.220 154 D C -0.149 175.939 176.300 -0.354 0.000 1.173 154 D CA -0.126 53.820 54.000 -0.090 0.000 0.964 154 D CB -0.119 40.844 40.800 0.272 0.000 1.046 154 D HN 0.286 nan 8.370 nan 0.000 0.517 155 F N 2.402 121.815 119.950 -0.894 0.000 2.623 155 F HA 0.007 4.514 4.527 -0.033 0.000 0.383 155 F C -0.399 175.164 175.800 -0.394 0.000 1.077 155 F CA 0.054 57.532 58.000 -0.871 0.000 1.268 155 F CB 0.530 38.976 39.000 -0.923 0.000 1.053 155 F HN -0.019 nan 8.300 nan 0.000 0.571 156 V N 7.397 126.621 119.914 -1.149 0.000 2.443 156 V HA 0.158 4.258 4.120 -0.033 0.000 0.293 156 V C -0.078 175.311 176.094 -1.175 0.000 1.021 156 V CA -1.217 60.453 62.300 -1.050 0.000 0.848 156 V CB 1.330 32.502 31.823 -1.085 0.000 0.998 156 V HN 0.828 nan 8.190 nan 0.000 0.424 157 N N 3.401 121.521 118.700 -0.966 0.000 2.468 157 N HA 0.256 4.977 4.740 -0.033 0.000 0.265 157 N C 1.265 176.648 175.510 -0.213 0.000 1.199 157 N CA 1.065 53.812 53.050 -0.505 0.000 0.928 157 N CB 0.656 39.074 38.487 -0.117 0.000 1.059 157 N HN 1.086 nan 8.380 nan 0.000 0.467 158 G N 1.823 110.589 108.800 -0.055 0.000 2.184 158 G HA2 -0.233 3.707 3.960 -0.033 0.000 0.264 158 G HA3 -0.233 3.707 3.960 -0.033 0.000 0.264 158 G C -0.250 174.657 174.900 0.011 0.000 0.975 158 G CA 0.093 45.198 45.100 0.009 0.000 0.642 158 G HN 0.606 nan 8.290 nan 0.000 0.536 159 E N 0.852 121.047 120.200 -0.009 0.000 2.231 159 E HA 0.355 4.685 4.350 -0.033 0.000 0.277 159 E C 0.160 176.861 176.600 0.169 0.000 0.999 159 E CA -0.913 55.519 56.400 0.054 0.000 0.827 159 E CB 0.563 30.243 29.700 -0.034 0.000 1.101 159 E HN 0.230 nan 8.360 nan 0.000 0.393 160 N N 0.891 119.651 118.700 0.100 0.000 2.468 160 N HA 0.171 4.891 4.740 -0.033 0.000 0.265 160 N C -0.715 174.731 175.510 -0.107 0.000 1.199 160 N CA 0.102 53.151 53.050 -0.001 0.000 0.928 160 N CB 0.727 39.208 38.487 -0.010 0.000 1.059 160 N HN 0.409 nan 8.380 nan 0.000 0.467 161 A N 2.471 125.005 122.820 -0.476 0.000 2.304 161 A HA 0.391 4.691 4.320 -0.033 0.000 0.323 161 A C -0.113 177.002 177.584 -0.782 0.000 1.195 161 A CA -0.672 50.833 52.037 -0.888 0.000 0.826 161 A CB 0.638 18.733 19.000 -1.508 0.000 1.184 161 A HN 0.627 nan 8.150 nan 0.000 0.496 162 E N 1.546 121.427 120.200 -0.531 0.000 2.113 162 E HA 0.472 4.802 4.350 -0.033 0.000 0.273 162 E C -1.013 175.337 176.600 -0.417 0.000 0.924 162 E CA -0.432 55.737 56.400 -0.385 0.000 0.764 162 E CB 1.853 31.429 29.700 -0.207 0.000 1.104 162 E HN 0.429 nan 8.360 nan 0.000 0.406 163 V N 3.885 123.472 119.914 -0.544 0.000 2.630 163 V HA 0.442 4.542 4.120 -0.033 0.000 0.305 163 V C -0.694 175.155 176.094 -0.410 0.000 1.046 163 V CA -0.881 61.084 62.300 -0.557 0.000 0.934 163 V CB 1.712 32.923 31.823 -1.020 0.000 1.003 163 V HN 0.455 nan 8.190 nan 0.000 0.451 164 L N 5.683 126.781 121.223 -0.208 0.000 2.482 164 L HA 0.659 4.979 4.340 -0.033 0.000 0.269 164 L C -1.048 175.807 176.870 -0.025 0.000 0.967 164 L CA 0.172 54.952 54.840 -0.101 0.000 0.851 164 L CB 1.343 43.364 42.059 -0.064 0.000 1.242 164 L HN 0.556 nan 8.230 nan 0.000 0.404 165 I N 4.091 124.670 120.570 0.015 0.000 2.433 165 I HA 0.636 4.786 4.170 -0.033 0.000 0.292 165 I C -0.297 175.846 176.117 0.044 0.000 1.001 165 I CA -0.454 60.889 61.300 0.073 0.000 1.119 165 I CB 2.241 40.332 38.000 0.150 0.000 1.289 165 I HN 0.707 nan 8.210 nan 0.000 0.438 166 T N 2.112 116.656 114.554 -0.017 0.000 2.912 166 T HA 0.534 4.864 4.350 -0.033 0.000 0.299 166 T C -1.288 173.287 174.700 -0.209 0.000 1.052 166 T CA -0.767 61.256 62.100 -0.128 0.000 0.996 166 T CB 1.888 70.694 68.868 -0.104 0.000 1.070 166 T HN 0.407 nan 8.240 nan 0.000 0.465 167 Y N 1.840 121.757 120.300 -0.638 0.000 2.391 167 Y HA 0.574 5.105 4.550 -0.032 0.000 0.341 167 Y C -1.191 174.483 175.900 -0.377 0.000 0.965 167 Y CA -1.163 56.570 58.100 -0.612 0.000 1.067 167 Y CB 1.877 39.655 38.460 -1.136 0.000 1.199 167 Y HN 0.836 nan 8.280 nan 0.000 0.450 168 D N 3.251 123.142 120.400 -0.848 0.000 2.381 168 D HA 0.225 4.845 4.640 -0.033 0.000 0.235 168 D C 0.253 176.093 176.300 -0.767 0.000 1.068 168 D CA 0.021 53.662 54.000 -0.599 0.000 0.832 168 D CB 2.071 42.651 40.800 -0.367 0.000 1.101 168 D HN 0.721 nan 8.370 nan 0.000 0.515 169 S N 1.814 117.249 115.700 -0.441 0.000 2.370 169 S HA -0.197 4.253 4.470 -0.033 0.000 0.226 169 S C 2.009 176.503 174.600 -0.176 0.000 1.033 169 S CA 1.757 59.819 58.200 -0.230 0.000 1.011 169 S CB -0.050 63.130 63.200 -0.034 0.000 0.852 169 S HN 0.720 nan 8.310 nan 0.000 0.457 170 S N 1.684 117.289 115.700 -0.158 0.000 2.355 170 S HA -0.131 4.320 4.470 -0.033 0.000 0.222 170 S C 2.003 176.532 174.600 -0.118 0.000 1.031 170 S CA 1.635 59.771 58.200 -0.107 0.000 0.993 170 S CB -1.175 61.972 63.200 -0.089 0.000 0.859 170 S HN 0.688 nan 8.310 nan 0.000 0.453 171 T N -1.310 113.146 114.554 -0.164 0.000 3.081 171 T HA 0.230 4.560 4.350 -0.033 0.000 0.250 171 T C 0.583 175.189 174.700 -0.156 0.000 1.100 171 T CA 0.199 62.216 62.100 -0.138 0.000 1.038 171 T CB -0.662 68.129 68.868 -0.129 0.000 0.962 171 T HN 0.420 nan 8.240 nan 0.000 0.516 172 N N 0.966 119.509 118.700 -0.263 0.000 2.714 172 N HA -0.127 4.594 4.740 -0.033 0.000 0.250 172 N C -0.526 174.908 175.510 -0.126 0.000 1.117 172 N CA 0.339 53.263 53.050 -0.209 0.000 0.719 172 N CB -1.433 37.059 38.487 0.009 0.000 1.081 172 N HN 0.537 nan 8.380 nan 0.000 0.557 173 L N 1.390 122.459 121.223 -0.257 0.000 2.265 173 L HA 0.317 4.638 4.340 -0.033 0.000 0.288 173 L C -0.136 176.705 176.870 -0.049 0.000 1.058 173 L CA -0.525 54.251 54.840 -0.106 0.000 0.809 173 L CB 0.848 42.840 42.059 -0.111 0.000 1.179 173 L HN 0.006 nan 8.230 nan 0.000 0.429 174 L N 6.474 127.764 121.223 0.111 0.000 2.282 174 L HA 0.507 4.828 4.340 -0.033 0.000 0.288 174 L C -0.790 176.124 176.870 0.072 0.000 1.033 174 L CA -0.180 54.756 54.840 0.160 0.000 0.807 174 L CB 1.669 43.861 42.059 0.221 0.000 1.209 174 L HN 0.256 nan 8.230 nan 0.000 0.423 175 V N 4.984 124.923 119.914 0.042 0.000 2.483 175 V HA 0.838 4.938 4.120 -0.033 0.000 0.297 175 V C -0.109 176.013 176.094 0.048 0.000 1.027 175 V CA -0.510 61.810 62.300 0.032 0.000 0.855 175 V CB 1.290 33.113 31.823 0.001 0.000 0.995 175 V HN 0.964 nan 8.190 nan 0.000 0.424 176 A N 3.848 126.705 122.820 0.063 0.000 2.331 176 A HA 0.953 5.254 4.320 -0.033 0.000 0.320 176 A C -0.048 177.581 177.584 0.075 0.000 1.138 176 A CA -0.355 51.729 52.037 0.079 0.000 0.790 176 A CB 1.558 20.608 19.000 0.084 0.000 1.206 176 A HN 1.137 nan 8.150 nan 0.000 0.470 177 S N 1.869 117.610 115.700 0.069 0.000 2.569 177 S HA 0.816 5.266 4.470 -0.033 0.000 0.280 177 S C -0.983 173.649 174.600 0.053 0.000 1.111 177 S CA -0.651 57.593 58.200 0.074 0.000 0.887 177 S CB 1.416 64.640 63.200 0.040 0.000 1.095 177 S HN 1.352 nan 8.310 nan 0.000 0.476 178 L N 2.439 123.721 121.223 0.098 0.000 2.422 178 L HA 0.912 5.232 4.340 -0.033 0.000 0.264 178 L C -1.466 175.452 176.870 0.081 0.000 0.984 178 L CA -0.871 53.968 54.840 -0.002 0.000 0.819 178 L CB 1.958 43.979 42.059 -0.062 0.000 1.330 178 L HN 0.963 nan 8.230 nan 0.000 0.410 179 V N 0.644 120.508 119.914 -0.083 0.000 2.971 179 V HA 0.539 4.639 4.120 -0.033 0.000 0.309 179 V C -1.841 174.186 176.094 -0.111 0.000 1.130 179 V CA -0.581 61.718 62.300 -0.001 0.000 0.964 179 V CB 1.885 33.704 31.823 -0.005 0.000 1.029 179 V HN 0.674 nan 8.190 nan 0.000 0.427 180 Y N 4.098 124.460 120.300 0.103 0.000 2.593 180 Y HA 0.501 5.032 4.550 -0.032 0.000 0.331 180 Y C -1.857 174.054 175.900 0.019 0.000 0.986 180 Y CA -2.039 56.093 58.100 0.052 0.000 1.262 180 Y CB 1.802 40.324 38.460 0.103 0.000 1.098 180 Y HN 0.512 nan 8.280 nan 0.000 0.506 181 P HA -0.261 nan 4.420 nan 0.000 0.217 181 P C 1.599 178.941 177.300 0.070 0.000 1.151 181 P CA 2.362 65.501 63.100 0.065 0.000 0.849 181 P CB 0.314 32.033 31.700 0.031 0.000 0.787 182 S N -1.420 114.332 115.700 0.086 0.000 2.387 182 S HA -0.145 4.305 4.470 -0.033 0.000 0.226 182 S C 1.809 176.430 174.600 0.035 0.000 1.026 182 S CA 0.827 59.055 58.200 0.047 0.000 0.972 182 S CB -0.983 62.236 63.200 0.031 0.000 0.814 182 S HN 0.110 nan 8.310 nan 0.000 0.477 183 Q N 0.947 120.784 119.800 0.061 0.000 2.402 183 Q HA 0.239 4.559 4.340 -0.033 0.000 0.206 183 Q C 0.110 176.143 176.000 0.056 0.000 0.919 183 Q CA 0.343 56.166 55.803 0.032 0.000 0.923 183 Q CB -0.298 28.437 28.738 -0.005 0.000 1.048 183 Q HN 0.735 nan 8.270 nan 0.000 0.515 184 K N 0.836 121.284 120.400 0.080 0.000 3.160 184 K HA -0.138 4.163 4.320 -0.033 0.000 0.280 184 K C -0.179 176.445 176.600 0.041 0.000 1.154 184 K CA 0.976 57.293 56.287 0.050 0.000 0.822 184 K CB -2.327 30.185 32.500 0.020 0.000 1.239 184 K HN 0.485 nan 8.250 nan 0.000 0.489 185 T N -1.499 113.116 114.554 0.101 0.000 2.929 185 T HA 0.669 4.999 4.350 -0.033 0.000 0.284 185 T C 0.055 174.747 174.700 -0.013 0.000 1.014 185 T CA -0.193 61.923 62.100 0.027 0.000 1.051 185 T CB 2.099 71.059 68.868 0.154 0.000 1.028 185 T HN 0.238 nan 8.240 nan 0.000 0.485 186 S N 0.679 116.156 115.700 -0.371 0.000 2.556 186 S HA 0.812 5.263 4.470 -0.033 0.000 0.271 186 S C -1.607 172.583 174.600 -0.684 0.000 1.135 186 S CA -1.019 57.011 58.200 -0.284 0.000 0.858 186 S CB 1.008 64.145 63.200 -0.104 0.000 1.114 186 S HN 0.659 nan 8.310 nan 0.000 0.468 187 F N 0.715 120.731 119.950 0.110 0.000 2.601 187 F HA 0.768 5.275 4.527 -0.033 0.000 0.309 187 F C -0.428 175.417 175.800 0.074 0.000 1.089 187 F CA -1.025 57.049 58.000 0.123 0.000 0.940 187 F CB 1.748 40.868 39.000 0.201 0.000 1.273 187 F HN 0.774 nan 8.300 nan 0.000 0.450 188 I N 2.179 122.886 120.570 0.227 0.000 2.752 188 I HA 0.797 4.947 4.170 -0.033 0.000 0.295 188 I C -1.807 174.383 176.117 0.122 0.000 1.219 188 I CA -0.810 60.573 61.300 0.139 0.000 1.030 188 I CB 1.987 40.034 38.000 0.078 0.000 1.259 188 I HN 0.414 nan 8.210 nan 0.000 0.423 189 V N 4.407 124.376 119.914 0.092 0.000 2.925 189 V HA 0.817 4.917 4.120 -0.033 0.000 0.311 189 V C -0.705 175.423 176.094 0.058 0.000 1.104 189 V CA -0.563 61.783 62.300 0.076 0.000 0.954 189 V CB 1.810 33.674 31.823 0.068 0.000 1.022 189 V HN 0.822 nan 8.190 nan 0.000 0.427 190 S N 0.862 116.592 115.700 0.051 0.000 2.535 190 S HA 0.857 5.307 4.470 -0.033 0.000 0.272 190 S C -1.526 173.099 174.600 0.041 0.000 1.149 190 S CA -0.597 57.628 58.200 0.042 0.000 0.888 190 S CB 2.560 65.776 63.200 0.027 0.000 1.110 190 S HN 0.889 nan 8.310 nan 0.000 0.463 191 D N 0.525 120.953 120.400 0.047 0.000 2.653 191 D HA 0.534 5.154 4.640 -0.033 0.000 0.258 191 D C -1.065 175.269 176.300 0.058 0.000 1.252 191 D CA -0.105 53.922 54.000 0.045 0.000 0.777 191 D CB 2.080 42.909 40.800 0.048 0.000 1.339 191 D HN 0.791 nan 8.370 nan 0.000 0.422 192 T N -0.999 113.586 114.554 0.050 0.000 2.845 192 T HA 0.688 5.018 4.350 -0.033 0.000 0.288 192 T C -0.143 174.611 174.700 0.090 0.000 0.980 192 T CA -0.535 61.605 62.100 0.066 0.000 1.071 192 T CB 1.051 69.939 68.868 0.034 0.000 0.941 192 T HN 0.149 nan 8.240 nan 0.000 0.487 193 V N 2.452 122.458 119.914 0.154 0.000 2.686 193 V HA 0.400 4.501 4.120 -0.033 0.000 0.306 193 V C -0.818 175.364 176.094 0.147 0.000 1.065 193 V CA -0.971 61.403 62.300 0.124 0.000 0.894 193 V CB 1.935 33.821 31.823 0.104 0.000 1.004 193 V HN 1.041 nan 8.190 nan 0.000 0.424 194 D N 3.568 124.002 120.400 0.056 0.000 2.456 194 D HA 0.366 4.986 4.640 -0.033 0.000 0.219 194 D C 0.758 177.020 176.300 -0.063 0.000 1.126 194 D CA -0.370 53.643 54.000 0.021 0.000 0.890 194 D CB 1.353 42.139 40.800 -0.023 0.000 1.025 194 D HN 0.264 nan 8.370 nan 0.000 0.511 195 L N 3.503 124.675 121.223 -0.084 0.000 2.131 195 L HA -0.098 4.223 4.340 -0.033 0.000 0.210 195 L C 2.200 178.849 176.870 -0.369 0.000 1.092 195 L CA 1.418 56.152 54.840 -0.177 0.000 0.759 195 L CB -0.452 41.501 42.059 -0.178 0.000 0.903 195 L HN 0.449 nan 8.230 nan 0.000 0.435 196 K N -1.074 118.976 120.400 -0.584 0.000 2.097 196 K HA -0.107 4.193 4.320 -0.033 0.000 0.206 196 K C 2.179 178.376 176.600 -0.672 0.000 1.049 196 K CA 1.481 57.048 56.287 -1.200 0.000 0.933 196 K CB -0.184 31.688 32.500 -1.047 0.000 0.717 196 K HN 0.241 nan 8.250 nan 0.000 0.442 197 S N 0.472 115.975 115.700 -0.329 0.000 2.383 197 S HA -0.094 4.356 4.470 -0.033 0.000 0.227 197 S C 1.917 176.482 174.600 -0.058 0.000 1.026 197 S CA 1.210 59.318 58.200 -0.153 0.000 0.981 197 S CB 0.169 63.312 63.200 -0.095 0.000 0.818 197 S HN 0.245 nan 8.310 nan 0.000 0.472 198 V N 0.121 120.008 119.914 -0.045 0.000 3.455 198 V HA 0.423 4.523 4.120 -0.033 0.000 0.250 198 V C 0.021 176.212 176.094 0.163 0.000 1.230 198 V CA 0.170 62.499 62.300 0.049 0.000 1.105 198 V CB 0.071 31.912 31.823 0.029 0.000 0.850 198 V HN 0.248 nan 8.190 nan 0.000 0.461 199 L N 2.967 124.259 121.223 0.116 0.000 2.334 199 L HA 0.544 4.864 4.340 -0.033 0.000 0.275 199 L C -2.294 174.820 176.870 0.408 0.000 1.036 199 L CA -1.970 53.003 54.840 0.223 0.000 0.807 199 L CB 1.821 43.980 42.059 0.167 0.000 1.231 199 L HN 0.109 nan 8.230 nan 0.000 0.438 200 P HA 0.139 nan 4.420 nan 0.000 0.276 200 P C -0.188 177.302 177.300 0.316 0.000 1.244 200 P CA -0.433 62.846 63.100 0.299 0.000 0.801 200 P CB 1.005 32.744 31.700 0.065 0.000 1.006 201 E N 0.542 120.696 120.200 -0.077 0.000 2.147 201 E HA -0.179 4.151 4.350 -0.033 0.000 0.199 201 E C -0.184 176.199 176.600 -0.363 0.000 1.005 201 E CA 1.620 57.645 56.400 -0.626 0.000 0.810 201 E CB -0.139 29.115 29.700 -0.742 0.000 0.736 201 E HN 0.502 nan 8.360 nan 0.000 0.460 202 W N 0.422 121.664 121.300 -0.098 0.000 2.529 202 W HA 0.407 5.055 4.660 -0.020 0.000 0.321 202 W C -0.420 176.078 176.519 -0.035 0.000 1.047 202 W CA -0.770 56.544 57.345 -0.051 0.000 1.216 202 W CB 1.393 30.810 29.460 -0.071 0.000 1.357 202 W HN -0.242 nan 8.180 nan 0.000 0.489 203 V N -0.319 119.688 119.914 0.154 0.000 3.130 203 V HA 0.759 4.859 4.120 -0.033 0.000 0.310 203 V C -0.486 175.610 176.094 0.005 0.000 1.158 203 V CA -1.154 61.172 62.300 0.044 0.000 1.029 203 V CB 1.778 33.600 31.823 -0.001 0.000 1.057 203 V HN 0.334 nan 8.190 nan 0.000 0.436 204 S N 1.223 116.853 115.700 -0.117 0.000 2.508 204 S HA 0.731 5.182 4.470 -0.033 0.000 0.284 204 S C -0.425 174.114 174.600 -0.102 0.000 1.192 204 S CA -0.445 57.667 58.200 -0.147 0.000 1.070 204 S CB 1.473 64.408 63.200 -0.442 0.000 1.004 204 S HN 0.771 nan 8.310 nan 0.000 0.493 205 V N 3.021 122.976 119.914 0.067 0.000 2.435 205 V HA 0.894 4.995 4.120 -0.033 0.000 0.290 205 V C 0.701 176.969 176.094 0.290 0.000 1.030 205 V CA 0.310 62.618 62.300 0.012 0.000 0.881 205 V CB 1.213 32.877 31.823 -0.266 0.000 0.983 205 V HN 1.093 nan 8.190 nan 0.000 0.445 206 G N 3.954 112.636 108.800 -0.197 0.000 2.393 206 G HA2 0.468 4.408 3.960 -0.033 0.000 0.264 206 G HA3 0.468 4.408 3.960 -0.033 0.000 0.264 206 G C -1.827 172.286 174.900 -1.312 0.000 1.221 206 G CA -0.534 44.146 45.100 -0.701 0.000 0.912 206 G HN 0.359 nan 8.290 nan 0.000 0.483 207 F N 0.039 119.529 119.950 -0.766 0.000 2.579 207 F HA 0.867 5.373 4.527 -0.034 0.000 0.324 207 F C 0.524 175.987 175.800 -0.561 0.000 1.058 207 F CA -0.807 56.827 58.000 -0.611 0.000 0.944 207 F CB 2.585 41.215 39.000 -0.616 0.000 1.245 207 F HN 0.511 nan 8.300 nan 0.000 0.477 208 S N 0.651 116.251 115.700 -0.165 0.000 2.536 208 S HA 0.919 5.369 4.470 -0.033 0.000 0.271 208 S C -1.471 173.067 174.600 -0.103 0.000 1.134 208 S CA -0.263 57.839 58.200 -0.164 0.000 0.897 208 S CB 1.449 64.560 63.200 -0.148 0.000 1.094 208 S HN 1.120 nan 8.310 nan 0.000 0.473 209 A N 1.903 124.664 122.820 -0.099 0.000 2.610 209 A HA 0.921 5.222 4.320 -0.033 0.000 0.291 209 A C -0.554 176.998 177.584 -0.054 0.000 1.086 209 A CA -0.336 51.655 52.037 -0.076 0.000 0.677 209 A CB 1.329 20.264 19.000 -0.108 0.000 1.278 209 A HN 1.400 nan 8.150 nan 0.000 0.414 210 T N -1.726 112.809 114.554 -0.032 0.000 2.821 210 T HA 0.837 5.168 4.350 -0.033 0.000 0.306 210 T C -0.248 174.445 174.700 -0.012 0.000 1.313 210 T CA 0.030 62.120 62.100 -0.015 0.000 1.012 210 T CB 1.300 70.175 68.868 0.010 0.000 1.298 210 T HN 1.873 nan 8.240 nan 0.000 0.502 211 T N -1.363 113.187 114.554 -0.007 0.000 2.942 211 T HA 0.779 5.110 4.350 -0.033 0.000 0.289 211 T C 0.834 175.533 174.700 -0.000 0.000 1.044 211 T CA -0.460 61.635 62.100 -0.008 0.000 1.023 211 T CB 1.113 69.976 68.868 -0.008 0.000 1.123 211 T HN 1.170 nan 8.240 nan 0.000 0.512 212 G N 0.111 108.908 108.800 -0.006 0.000 2.630 212 G HA2 0.385 4.325 3.960 -0.033 0.000 0.236 212 G HA3 0.385 4.325 3.960 -0.033 0.000 0.236 212 G C 0.879 175.782 174.900 0.004 0.000 1.248 212 G CA -0.479 44.619 45.100 -0.003 0.000 0.844 212 G HN 1.104 nan 8.290 nan 0.000 0.588 213 I N -1.796 118.779 120.570 0.009 0.000 3.812 213 I HA 0.276 4.426 4.170 -0.033 0.000 0.320 213 I C -0.325 175.797 176.117 0.007 0.000 1.276 213 I CA -0.442 60.866 61.300 0.014 0.000 1.164 213 I CB -0.183 37.832 38.000 0.026 0.000 1.009 213 I HN 0.045 nan 8.210 nan 0.000 0.431 214 N N 2.033 120.734 118.700 0.001 0.000 2.296 214 N HA 0.241 4.961 4.740 -0.033 0.000 0.294 214 N C 1.101 176.609 175.510 -0.002 0.000 1.033 214 N CA 0.381 53.430 53.050 -0.001 0.000 0.839 214 N CB 2.026 40.509 38.487 -0.006 0.000 1.395 214 N HN 0.112 nan 8.380 nan 0.000 0.479 215 K N 1.890 122.290 120.400 -0.000 0.000 2.209 215 K HA -0.236 4.064 4.320 -0.033 0.000 0.220 215 K C 1.503 178.103 176.600 -0.001 0.000 1.002 215 K CA 2.557 58.844 56.287 -0.000 0.000 0.947 215 K CB -1.525 30.975 32.500 0.000 0.000 0.891 215 K HN 0.722 nan 8.250 nan 0.000 0.476 216 G N 0.004 108.803 108.800 -0.002 0.000 3.371 216 G HA2 0.282 4.222 3.960 -0.033 0.000 0.248 216 G HA3 0.282 4.222 3.960 -0.033 0.000 0.248 216 G C 0.100 174.997 174.900 -0.005 0.000 1.161 216 G CA 0.192 45.291 45.100 -0.002 0.000 0.796 216 G HN 0.681 nan 8.290 nan 0.000 0.539 217 N N 0.540 119.235 118.700 -0.008 0.000 2.898 217 N HA 0.431 5.151 4.740 -0.033 0.000 0.245 217 N C -0.799 174.702 175.510 -0.015 0.000 1.185 217 N CA -0.472 52.569 53.050 -0.016 0.000 0.879 217 N CB 1.996 40.471 38.487 -0.019 0.000 1.157 217 N HN 0.132 nan 8.380 nan 0.000 0.503 218 V N -0.994 118.914 119.914 -0.011 0.000 3.160 218 V HA 0.757 4.858 4.120 -0.033 0.000 0.310 218 V C -0.922 175.172 176.094 -0.001 0.000 1.181 218 V CA -0.886 61.410 62.300 -0.007 0.000 1.047 218 V CB 2.261 34.084 31.823 0.001 0.000 1.068 218 V HN 0.519 nan 8.190 nan 0.000 0.441 219 E N -0.093 120.111 120.200 0.006 0.000 2.409 219 E HA 0.558 4.888 4.350 -0.033 0.000 0.280 219 E C -1.171 175.446 176.600 0.028 0.000 1.079 219 E CA -0.657 55.761 56.400 0.030 0.000 0.840 219 E CB 1.717 31.432 29.700 0.025 0.000 1.309 219 E HN 1.037 nan 8.360 nan 0.000 0.447 220 T N -0.302 114.283 114.554 0.052 0.000 2.928 220 T HA 0.498 4.829 4.350 -0.033 0.000 0.284 220 T C -0.209 174.508 174.700 0.030 0.000 1.008 220 T CA -0.944 61.175 62.100 0.031 0.000 1.057 220 T CB 0.613 69.505 68.868 0.041 0.000 1.018 220 T HN 0.450 nan 8.240 nan 0.000 0.493 221 N N 2.570 121.258 118.700 -0.020 0.000 2.790 221 N HA 0.232 4.952 4.740 -0.033 0.000 0.256 221 N C -1.562 173.881 175.510 -0.112 0.000 1.409 221 N CA -0.452 52.558 53.050 -0.066 0.000 0.799 221 N CB 1.171 39.594 38.487 -0.106 0.000 1.170 221 N HN 0.635 nan 8.380 nan 0.000 0.507 222 D N 0.760 121.126 120.400 -0.057 0.000 2.192 222 D HA 0.320 4.940 4.640 -0.033 0.000 0.246 222 D C 0.141 176.375 176.300 -0.110 0.000 1.042 222 D CA -0.318 53.621 54.000 -0.102 0.000 0.847 222 D CB 2.832 43.610 40.800 -0.037 0.000 1.186 222 D HN -0.059 nan 8.370 nan 0.000 0.461 223 V N 2.814 122.559 119.914 -0.281 0.000 2.370 223 V HA 0.189 4.290 4.120 -0.033 0.000 0.283 223 V C 1.319 177.352 176.094 -0.100 0.000 1.023 223 V CA -0.534 61.590 62.300 -0.293 0.000 0.857 223 V CB 1.567 32.897 31.823 -0.821 0.000 0.985 223 V HN 0.464 nan 8.190 nan 0.000 0.443 224 L N 3.022 124.324 121.223 0.132 0.000 2.416 224 L HA 0.246 4.567 4.340 -0.033 0.000 0.216 224 L C 0.810 177.963 176.870 0.471 0.000 1.098 224 L CA 0.556 55.547 54.840 0.253 0.000 0.840 224 L CB 0.251 42.408 42.059 0.163 0.000 0.981 224 L HN 0.827 nan 8.230 nan 0.000 0.462 225 S N -2.303 113.723 115.700 0.543 0.000 2.552 225 S HA 0.524 4.974 4.470 -0.033 0.000 0.272 225 S C -2.036 172.994 174.600 0.717 0.000 1.150 225 S CA -0.765 57.755 58.200 0.533 0.000 0.849 225 S CB 2.286 65.667 63.200 0.302 0.000 1.113 225 S HN 0.165 nan 8.310 nan 0.000 0.458 226 W N 2.041 123.580 121.300 0.397 0.000 3.573 226 W HA 0.696 5.335 4.660 -0.035 0.000 0.306 226 W C -1.639 175.029 176.519 0.248 0.000 1.227 226 W CA -0.124 57.522 57.345 0.501 0.000 1.212 226 W CB 1.604 31.573 29.460 0.849 0.000 1.331 226 W HN 1.379 nan 8.180 nan 0.000 0.524 227 S N 4.871 120.663 115.700 0.154 0.000 2.548 227 S HA 0.822 5.272 4.470 -0.033 0.000 0.276 227 S C -1.755 172.588 174.600 -0.429 0.000 1.129 227 S CA -0.581 57.420 58.200 -0.332 0.000 0.931 227 S CB 2.028 65.168 63.200 -0.101 0.000 1.068 227 S HN 0.609 nan 8.310 nan 0.000 0.480 228 F N 1.942 121.164 119.950 -1.212 0.000 2.576 228 F HA 0.838 5.347 4.527 -0.030 0.000 0.313 228 F C -0.823 174.564 175.800 -0.689 0.000 1.078 228 F CA -0.294 57.133 58.000 -0.954 0.000 0.921 228 F CB 1.987 40.111 39.000 -1.460 0.000 1.232 228 F HN 1.088 nan 8.300 nan 0.000 0.459 229 A N 3.359 125.559 122.820 -1.032 0.000 2.459 229 A HA 0.675 4.975 4.320 -0.033 0.000 0.296 229 A C -1.503 175.692 177.584 -0.648 0.000 1.039 229 A CA -0.465 51.251 52.037 -0.536 0.000 0.698 229 A CB 1.547 20.433 19.000 -0.189 0.000 1.261 229 A HN 0.801 nan 8.150 nan 0.000 0.405 230 S N 1.388 116.909 115.700 -0.298 0.000 2.547 230 S HA 0.693 5.143 4.470 -0.033 0.000 0.281 230 S C -1.127 173.484 174.600 0.017 0.000 1.118 230 S CA -0.538 57.615 58.200 -0.078 0.000 0.947 230 S CB 1.259 64.527 63.200 0.112 0.000 1.053 230 S HN 0.781 nan 8.310 nan 0.000 0.482 231 K N 3.912 124.338 120.400 0.043 0.000 2.502 231 K HA 0.558 4.859 4.320 -0.033 0.000 0.254 231 K C -1.814 174.820 176.600 0.057 0.000 0.947 231 K CA -0.784 55.523 56.287 0.034 0.000 0.834 231 K CB 1.206 33.708 32.500 0.004 0.000 1.112 231 K HN 0.518 nan 8.250 nan 0.000 0.427 232 L N 4.032 125.283 121.223 0.047 0.000 2.280 232 L HA 0.427 4.747 4.340 -0.033 0.000 0.287 232 L C -0.384 176.507 176.870 0.035 0.000 1.023 232 L CA 0.914 55.782 54.840 0.046 0.000 0.819 232 L CB 0.954 43.021 42.059 0.014 0.000 1.212 232 L HN 0.924 nan 8.230 nan 0.000 0.420 233 S N 0.000 115.725 115.700 0.042 0.000 2.498 233 S HA 0.000 4.450 4.470 -0.033 0.000 0.327 233 S CA 0.000 58.220 58.200 0.034 0.000 1.107 233 S CB 0.000 63.219 63.200 0.032 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517