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 3a59_1_G DATA FIRST_RESID 1 DATA SEQUENCE VLSGTDKTNV KGIFSKISSH AEEYGAETLE RMFITYPQTK TYFPHFDLHH DATA SEQUENCE GSAQIKAHGK KVANALIEAV NHIDDISGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPSALTPE VHASLDKFLC AVGAVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 L N 3.875 125.124 121.223 0.045 0.000 2.667 2 L HA 0.188 4.528 4.340 0.000 0.000 0.296 2 L C 1.386 178.278 176.870 0.038 0.000 1.252 2 L CA 1.504 56.377 54.840 0.055 0.000 0.891 2 L CB 0.249 42.354 42.059 0.076 0.000 1.141 2 L HN 1.141 nan 8.230 nan 0.000 0.501 3 S N 1.985 117.706 115.700 0.034 0.000 2.666 3 S HA 0.410 4.880 4.470 0.000 0.000 0.279 3 S C 1.182 175.793 174.600 0.018 0.000 1.149 3 S CA -0.264 57.950 58.200 0.023 0.000 1.020 3 S CB 1.307 64.519 63.200 0.021 0.000 1.127 3 S HN 0.700 nan 8.310 nan 0.000 0.537 4 G N 0.311 109.119 108.800 0.012 0.000 2.404 4 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 4 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 4 G C 1.264 176.167 174.900 0.006 0.000 1.174 4 G CA 1.275 46.379 45.100 0.007 0.000 0.780 4 G HN 0.755 nan 8.290 nan 0.000 0.537 5 T N 1.592 116.151 114.554 0.008 0.000 2.569 5 T HA -0.139 4.211 4.350 0.000 0.000 0.263 5 T C 1.924 176.630 174.700 0.010 0.000 1.074 5 T CA 1.475 63.580 62.100 0.008 0.000 1.176 5 T CB -0.582 68.293 68.868 0.012 0.000 0.863 5 T HN 0.212 nan 8.240 nan 0.000 0.410 6 D N 1.639 122.051 120.400 0.020 0.000 2.412 6 D HA -0.199 4.441 4.640 0.000 0.000 0.191 6 D C 2.004 178.311 176.300 0.012 0.000 1.019 6 D CA 1.663 55.681 54.000 0.031 0.000 0.866 6 D CB -0.380 40.448 40.800 0.047 0.000 0.966 6 D HN 0.483 nan 8.370 nan 0.000 0.459 7 K N -0.138 120.265 120.400 0.005 0.000 2.147 7 K HA -0.061 4.259 4.320 0.000 0.000 0.205 7 K C 2.253 178.826 176.600 -0.044 0.000 1.049 7 K CA 1.332 57.607 56.287 -0.021 0.000 0.936 7 K CB -0.192 32.302 32.500 -0.010 0.000 0.722 7 K HN 0.188 nan 8.250 nan 0.000 0.446 8 T N 1.387 115.926 114.554 -0.025 0.000 2.701 8 T HA -0.091 4.259 4.350 0.000 0.000 0.263 8 T C 1.536 176.220 174.700 -0.026 0.000 1.040 8 T CA 1.336 63.420 62.100 -0.027 0.000 1.147 8 T CB -0.292 68.567 68.868 -0.015 0.000 0.865 8 T HN 0.179 nan 8.240 nan 0.000 0.426 9 N N 1.451 120.141 118.700 -0.016 0.000 2.006 9 N HA -0.095 4.646 4.740 0.000 0.000 0.196 9 N C 2.110 177.612 175.510 -0.013 0.000 1.057 9 N CA 1.020 54.065 53.050 -0.008 0.000 0.853 9 N CB -1.284 37.207 38.487 0.007 0.000 1.051 9 N HN 0.143 nan 8.380 nan 0.000 0.423 10 V N 1.633 121.525 119.914 -0.038 0.000 2.285 10 V HA -0.339 3.781 4.120 0.000 0.000 0.260 10 V C 2.234 178.304 176.094 -0.040 0.000 1.089 10 V CA 1.956 64.188 62.300 -0.113 0.000 1.082 10 V CB -0.467 31.159 31.823 -0.328 0.000 0.681 10 V HN 0.409 nan 8.190 nan 0.000 0.452 11 K N -0.430 119.920 120.400 -0.084 0.000 2.076 11 K HA -0.001 4.319 4.320 0.000 0.000 0.204 11 K C 2.318 178.932 176.600 0.023 0.000 1.051 11 K CA 1.151 57.406 56.287 -0.054 0.000 0.949 11 K CB -0.599 31.848 32.500 -0.088 0.000 0.726 11 K HN 0.569 nan 8.250 nan 0.000 0.443 12 G N 1.740 110.540 108.800 -0.001 0.000 2.442 12 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 12 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 12 G C 1.466 176.355 174.900 -0.017 0.000 1.141 12 G CA 0.517 45.611 45.100 -0.009 0.000 0.763 12 G HN 0.245 nan 8.290 nan 0.000 0.554 13 I N -1.476 119.090 120.570 -0.006 0.000 2.584 13 I HA 0.166 4.337 4.170 0.000 0.000 0.255 13 I C 2.190 178.268 176.117 -0.064 0.000 1.145 13 I CA 0.283 61.541 61.300 -0.070 0.000 1.462 13 I CB 0.087 38.041 38.000 -0.076 0.000 1.102 13 I HN 0.141 nan 8.210 nan 0.000 0.433 14 F N 0.787 120.692 119.950 -0.074 0.000 2.269 14 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 14 F C 2.606 178.392 175.800 -0.022 0.000 1.082 14 F CA 1.406 59.392 58.000 -0.024 0.000 1.360 14 F CB -0.155 38.812 39.000 -0.057 0.000 1.041 14 F HN 0.012 nan 8.300 nan 0.000 0.512 15 S N -0.642 115.127 115.700 0.114 0.000 2.447 15 S HA -0.141 4.330 4.470 0.000 0.000 0.233 15 S C 1.576 176.176 174.600 0.001 0.000 1.006 15 S CA 0.945 59.173 58.200 0.047 0.000 0.957 15 S CB -0.193 63.015 63.200 0.013 0.000 0.773 15 S HN 0.323 nan 8.310 nan 0.000 0.507 16 K N -0.226 120.135 120.400 -0.064 0.000 2.374 16 K HA 0.314 4.634 4.320 0.000 0.000 0.196 16 K C 0.776 177.402 176.600 0.043 0.000 1.023 16 K CA 0.034 56.249 56.287 -0.119 0.000 1.103 16 K CB 0.286 32.524 32.500 -0.437 0.000 0.848 16 K HN 0.162 nan 8.250 nan 0.000 0.528 17 I N -0.350 120.256 120.570 0.058 0.000 2.947 17 I HA -0.069 4.101 4.170 0.000 0.000 0.263 17 I C 1.554 177.688 176.117 0.028 0.000 1.130 17 I CA 0.789 62.161 61.300 0.121 0.000 1.448 17 I CB -0.011 38.023 38.000 0.057 0.000 1.222 17 I HN -0.073 nan 8.210 nan 0.000 0.453 18 S N 0.139 115.869 115.700 0.051 0.000 2.465 18 S HA -0.375 4.095 4.470 0.000 0.000 0.263 18 S C 2.158 176.709 174.600 -0.082 0.000 1.135 18 S CA 2.181 60.394 58.200 0.022 0.000 1.118 18 S CB -0.984 62.235 63.200 0.032 0.000 0.994 18 S HN 0.520 nan 8.310 nan 0.000 0.455 19 S N -0.123 115.491 115.700 -0.143 0.000 2.469 19 S HA -0.110 4.360 4.470 0.000 0.000 0.238 19 S C 0.963 175.182 174.600 -0.636 0.000 0.998 19 S CA 0.752 58.743 58.200 -0.348 0.000 0.957 19 S CB -0.276 62.696 63.200 -0.380 0.000 0.764 19 S HN 0.681 nan 8.310 nan 0.000 0.514 20 H N -0.710 118.172 119.070 -0.313 0.000 2.767 20 H HA 0.435 4.991 4.556 0.000 0.000 0.260 20 H C 1.703 176.750 175.328 -0.467 0.000 1.172 20 H CA 0.348 56.081 56.048 -0.524 0.000 1.048 20 H CB -0.036 29.086 29.762 -1.068 0.000 1.697 20 H HN 0.379 nan 8.280 nan 0.000 0.606 21 A N 2.209 124.938 122.820 -0.152 0.000 1.863 21 A HA -0.316 4.004 4.320 0.000 0.000 0.218 21 A C 2.403 180.003 177.584 0.027 0.000 1.233 21 A CA 2.375 54.404 52.037 -0.014 0.000 0.655 21 A CB -0.273 18.742 19.000 0.025 0.000 0.839 21 A HN 0.440 nan 8.150 nan 0.000 0.454 22 E N 0.296 120.500 120.200 0.006 0.000 2.055 22 E HA -0.314 4.036 4.350 0.000 0.000 0.209 22 E C 1.875 178.511 176.600 0.060 0.000 1.036 22 E CA 1.875 58.290 56.400 0.026 0.000 0.849 22 E CB -1.191 28.514 29.700 0.009 0.000 0.767 22 E HN 0.848 nan 8.360 nan 0.000 0.461 23 E N -0.152 120.083 120.200 0.058 0.000 2.070 23 E HA -0.229 4.121 4.350 0.000 0.000 0.197 23 E C 2.103 178.844 176.600 0.235 0.000 1.004 23 E CA 1.150 57.618 56.400 0.114 0.000 0.805 23 E CB -0.237 29.524 29.700 0.102 0.000 0.744 23 E HN 0.256 nan 8.360 nan 0.000 0.451 24 Y N 0.311 120.644 120.300 0.056 0.000 2.207 24 Y HA -0.093 4.457 4.550 0.000 0.000 0.287 24 Y C 2.532 178.500 175.900 0.113 0.000 1.156 24 Y CA 1.269 59.421 58.100 0.087 0.000 1.182 24 Y CB -1.160 37.387 38.460 0.145 0.000 0.979 24 Y HN 0.218 nan 8.280 nan 0.000 0.521 25 G N -1.166 107.767 108.800 0.223 0.000 2.443 25 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 25 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 25 G C 1.838 176.775 174.900 0.062 0.000 1.131 25 G CA 0.838 45.980 45.100 0.070 0.000 0.775 25 G HN 0.458 nan 8.290 nan 0.000 0.547 26 A N 0.319 123.198 122.820 0.099 0.000 1.975 26 A HA 0.195 4.515 4.320 0.000 0.000 0.215 26 A C 2.044 179.689 177.584 0.103 0.000 1.170 26 A CA 1.542 53.635 52.037 0.094 0.000 0.656 26 A CB -0.179 18.869 19.000 0.081 0.000 0.821 26 A HN 0.417 nan 8.150 nan 0.000 0.449 27 E N -0.413 119.859 120.200 0.119 0.000 2.158 27 E HA -0.103 4.247 4.350 0.000 0.000 0.191 27 E C 1.690 178.345 176.600 0.091 0.000 0.982 27 E CA 1.294 57.761 56.400 0.112 0.000 0.823 27 E CB -0.033 29.730 29.700 0.107 0.000 0.766 27 E HN 0.502 nan 8.360 nan 0.000 0.468 28 T N 1.372 115.984 114.554 0.096 0.000 2.674 28 T HA -0.143 4.207 4.350 0.000 0.000 0.265 28 T C 1.672 176.367 174.700 -0.009 0.000 1.039 28 T CA 1.088 63.238 62.100 0.083 0.000 1.150 28 T CB -0.100 68.845 68.868 0.128 0.000 0.864 28 T HN 0.077 nan 8.240 nan 0.000 0.427 29 L N 1.023 122.218 121.223 -0.045 0.000 2.056 29 L HA 0.041 4.381 4.340 0.000 0.000 0.207 29 L C 2.445 179.153 176.870 -0.270 0.000 1.078 29 L CA 1.452 56.168 54.840 -0.207 0.000 0.749 29 L CB -1.041 40.957 42.059 -0.102 0.000 0.901 29 L HN 0.296 nan 8.230 nan 0.000 0.433 30 E N -0.402 119.836 120.200 0.064 0.000 2.038 30 E HA -0.231 4.119 4.350 0.000 0.000 0.195 30 E C 2.355 179.059 176.600 0.173 0.000 1.000 30 E CA 1.284 57.843 56.400 0.266 0.000 0.803 30 E CB -0.136 29.710 29.700 0.243 0.000 0.750 30 E HN 0.360 nan 8.360 nan 0.000 0.448 31 R N 0.097 120.656 120.500 0.098 0.000 2.127 31 R HA -0.130 4.210 4.340 0.000 0.000 0.238 31 R C 2.322 178.676 176.300 0.090 0.000 1.134 31 R CA 1.229 57.387 56.100 0.098 0.000 0.975 31 R CB -0.254 30.096 30.300 0.085 0.000 0.865 31 R HN 0.253 nan 8.270 nan 0.000 0.447 32 M N -0.293 119.282 119.600 -0.041 0.000 2.358 32 M HA -0.131 4.349 4.480 0.000 0.000 0.264 32 M C 0.838 177.114 176.300 -0.041 0.000 1.064 32 M CA 1.458 56.717 55.300 -0.069 0.000 1.093 32 M CB 0.157 32.555 32.600 -0.336 0.000 1.401 32 M HN 0.045 nan 8.290 nan 0.000 0.440 33 F N -0.917 119.111 119.950 0.129 0.000 2.270 33 F HA 0.014 4.541 4.527 0.000 0.000 0.295 33 F C 2.043 177.890 175.800 0.078 0.000 1.087 33 F CA 0.808 58.865 58.000 0.095 0.000 1.365 33 F CB -0.448 38.585 39.000 0.056 0.000 1.056 33 F HN 0.069 nan 8.300 nan 0.000 0.506 34 I N -0.760 119.952 120.570 0.237 0.000 2.480 34 I HA -0.180 3.991 4.170 0.000 0.000 0.251 34 I C 1.907 178.050 176.117 0.044 0.000 1.124 34 I CA 1.233 62.609 61.300 0.128 0.000 1.444 34 I CB -0.180 37.882 38.000 0.103 0.000 1.098 34 I HN 0.056 nan 8.210 nan 0.000 0.428 35 T N -0.166 114.401 114.554 0.022 0.000 2.937 35 T HA -0.043 4.307 4.350 0.000 0.000 0.260 35 T C 0.024 174.458 174.700 -0.443 0.000 1.051 35 T CA 1.046 63.015 62.100 -0.218 0.000 1.141 35 T CB -0.202 68.527 68.868 -0.232 0.000 0.879 35 T HN 0.287 nan 8.240 nan 0.000 0.459 36 Y N 0.468 120.789 120.300 0.035 0.000 2.562 36 Y HA 0.344 4.894 4.550 -0.000 0.000 0.363 36 Y C -2.144 173.797 175.900 0.067 0.000 0.991 36 Y CA -2.701 55.420 58.100 0.036 0.000 1.121 36 Y CB 0.909 39.379 38.460 0.017 0.000 1.159 36 Y HN 0.066 nan 8.280 nan 0.000 0.651 37 P HA -0.328 nan 4.420 nan 0.000 0.217 37 P C 1.725 179.119 177.300 0.155 0.000 1.158 37 P CA 1.900 65.095 63.100 0.158 0.000 0.887 37 P CB 0.246 31.996 31.700 0.083 0.000 0.792 38 Q N -0.037 119.834 119.800 0.119 0.000 2.376 38 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 38 Q C 1.442 177.483 176.000 0.068 0.000 0.986 38 Q CA 2.468 58.313 55.803 0.069 0.000 0.886 38 Q CB -1.777 26.994 28.738 0.055 0.000 0.927 38 Q HN 0.361 nan 8.270 nan 0.000 0.457 39 T N -1.748 112.900 114.554 0.155 0.000 2.951 39 T HA -0.029 4.322 4.350 0.000 0.000 0.268 39 T C 1.695 176.565 174.700 0.284 0.000 1.073 39 T CA 0.925 63.142 62.100 0.195 0.000 1.134 39 T CB -0.032 68.925 68.868 0.149 0.000 0.884 39 T HN 0.319 nan 8.240 nan 0.000 0.479 40 K N 1.171 121.770 120.400 0.332 0.000 2.034 40 K HA -0.214 4.106 4.320 0.000 0.000 0.214 40 K C 2.783 179.450 176.600 0.111 0.000 1.051 40 K CA 2.237 58.705 56.287 0.302 0.000 0.931 40 K CB -1.026 31.555 32.500 0.134 0.000 0.715 40 K HN 0.705 nan 8.250 nan 0.000 0.446 41 T N -0.493 114.046 114.554 -0.025 0.000 2.693 41 T HA -0.316 4.034 4.350 0.000 0.000 0.263 41 T C 1.812 176.393 174.700 -0.197 0.000 1.046 41 T CA 2.072 64.079 62.100 -0.155 0.000 1.160 41 T CB -0.934 67.759 68.868 -0.290 0.000 0.853 41 T HN 0.218 nan 8.240 nan 0.000 0.462 42 Y N 0.868 121.067 120.300 -0.169 0.000 2.403 42 Y HA 0.211 4.761 4.550 0.000 0.000 0.291 42 Y C 1.205 176.677 175.900 -0.713 0.000 1.143 42 Y CA 0.256 58.093 58.100 -0.438 0.000 1.257 42 Y CB -0.357 37.742 38.460 -0.602 0.000 0.984 42 Y HN 0.345 nan 8.280 nan 0.000 0.550 43 F N 0.231 120.112 119.950 -0.115 0.000 2.831 43 F HA 0.333 4.860 4.527 0.000 0.000 0.355 43 F C -1.655 173.957 175.800 -0.314 0.000 1.341 43 F CA -2.479 55.266 58.000 -0.425 0.000 1.201 43 F CB 0.352 39.004 39.000 -0.580 0.000 1.058 43 F HN -0.101 nan 8.300 nan 0.000 0.514 44 P HA -0.157 nan 4.420 nan 0.000 0.229 44 P C 1.155 178.493 177.300 0.063 0.000 1.160 44 P CA 1.458 64.555 63.100 -0.005 0.000 0.777 44 P CB -0.216 31.493 31.700 0.014 0.000 0.814 45 H N -3.272 115.911 119.070 0.189 0.000 2.548 45 H HA 0.189 4.745 4.556 0.000 0.000 0.265 45 H C 0.166 175.650 175.328 0.261 0.000 0.969 45 H CA -0.491 55.672 56.048 0.192 0.000 1.155 45 H CB -0.468 29.400 29.762 0.177 0.000 1.394 45 H HN -0.011 nan 8.280 nan 0.000 0.570 46 F N 2.599 122.459 119.950 -0.149 0.000 2.370 46 F HA 0.186 4.713 4.527 0.000 0.000 0.324 46 F C 0.522 176.252 175.800 -0.116 0.000 1.116 46 F CA -0.960 56.974 58.000 -0.110 0.000 1.123 46 F CB 1.108 39.977 39.000 -0.217 0.000 1.238 46 F HN 0.053 nan 8.300 nan 0.000 0.536 47 D N 2.276 122.658 120.400 -0.030 0.000 2.280 47 D HA 0.221 4.861 4.640 0.000 0.000 0.243 47 D C -0.689 175.537 176.300 -0.123 0.000 1.129 47 D CA -0.067 53.898 54.000 -0.059 0.000 0.848 47 D CB 0.369 41.166 40.800 -0.004 0.000 1.107 47 D HN 0.416 nan 8.370 nan 0.000 0.471 48 L N 4.385 125.418 121.223 -0.317 0.000 2.828 48 L HA 0.305 4.645 4.340 0.000 0.000 0.233 48 L C -0.290 176.323 176.870 -0.428 0.000 1.250 48 L CA -0.441 54.133 54.840 -0.443 0.000 1.125 48 L CB -0.336 41.316 42.059 -0.680 0.000 1.432 48 L HN 0.383 nan 8.230 nan 0.000 0.444 49 H N -1.677 117.364 119.070 -0.048 0.000 2.505 49 H HA 0.242 4.798 4.556 0.000 0.000 0.338 49 H C -0.131 175.235 175.328 0.064 0.000 1.057 49 H CA -0.847 55.212 56.048 0.018 0.000 1.202 49 H CB 1.305 31.077 29.762 0.016 0.000 1.466 49 H HN 0.254 nan 8.280 nan 0.000 0.499 50 H N 1.834 120.997 119.070 0.155 0.000 3.163 50 H HA -0.042 4.514 4.556 0.000 0.000 0.321 50 H C 1.453 176.841 175.328 0.101 0.000 1.006 50 H CA 2.206 58.323 56.048 0.116 0.000 1.344 50 H CB 0.207 30.026 29.762 0.097 0.000 1.272 50 H HN 0.997 nan 8.280 nan 0.000 0.594 51 G N 2.636 111.213 108.800 -0.372 0.000 2.304 51 G HA2 -0.364 3.596 3.960 0.000 0.000 0.252 51 G HA3 -0.364 3.596 3.960 0.000 0.000 0.252 51 G C 0.456 175.321 174.900 -0.057 0.000 1.014 51 G CA 0.613 45.599 45.100 -0.189 0.000 0.619 51 G HN 1.298 nan 8.290 nan 0.000 0.525 52 S N 0.990 116.687 115.700 -0.004 0.000 2.575 52 S HA 0.541 5.011 4.470 0.000 0.000 0.295 52 S C 1.761 176.348 174.600 -0.021 0.000 1.267 52 S CA 0.697 58.901 58.200 0.007 0.000 1.074 52 S CB 1.512 64.732 63.200 0.034 0.000 0.829 52 S HN 1.864 nan 8.310 nan 0.000 0.497 53 A N 3.555 126.356 122.820 -0.031 0.000 1.873 53 A HA -0.224 4.097 4.320 0.000 0.000 0.218 53 A C 2.333 179.888 177.584 -0.048 0.000 1.193 53 A CA 2.070 54.086 52.037 -0.035 0.000 0.629 53 A CB -1.177 17.800 19.000 -0.038 0.000 0.826 53 A HN 0.942 nan 8.150 nan 0.000 0.447 54 Q N -0.709 119.018 119.800 -0.121 0.000 2.077 54 Q HA -0.175 4.166 4.340 0.000 0.000 0.206 54 Q C 2.044 178.018 176.000 -0.043 0.000 0.989 54 Q CA 1.850 57.507 55.803 -0.244 0.000 0.853 54 Q CB -0.374 27.982 28.738 -0.638 0.000 0.907 54 Q HN 0.776 nan 8.270 nan 0.000 0.418 55 I N 0.390 121.008 120.570 0.081 0.000 2.361 55 I HA -0.298 3.872 4.170 0.000 0.000 0.251 55 I C 2.350 178.576 176.117 0.182 0.000 1.133 55 I CA 1.042 62.499 61.300 0.262 0.000 1.413 55 I CB -0.221 37.901 38.000 0.204 0.000 1.073 55 I HN 0.172 nan 8.210 nan 0.000 0.424 56 K N 1.051 121.503 120.400 0.088 0.000 1.973 56 K HA -0.181 4.140 4.320 0.000 0.000 0.212 56 K C 2.298 178.945 176.600 0.080 0.000 1.047 56 K CA 1.641 57.965 56.287 0.061 0.000 0.937 56 K CB -0.231 32.282 32.500 0.020 0.000 0.721 56 K HN 0.274 nan 8.250 nan 0.000 0.440 57 A N 0.386 123.251 122.820 0.075 0.000 1.908 57 A HA -0.260 4.060 4.320 0.000 0.000 0.218 57 A C 1.968 179.632 177.584 0.134 0.000 1.181 57 A CA 2.194 54.280 52.037 0.081 0.000 0.627 57 A CB -0.980 18.055 19.000 0.058 0.000 0.818 57 A HN 0.580 nan 8.150 nan 0.000 0.445 58 H N -0.513 118.629 119.070 0.120 0.000 2.457 58 H HA 0.053 4.610 4.556 0.000 0.000 0.294 58 H C 2.070 177.447 175.328 0.081 0.000 1.064 58 H CA 1.492 57.629 56.048 0.148 0.000 1.330 58 H CB -0.508 29.411 29.762 0.261 0.000 1.395 58 H HN 0.345 nan 8.280 nan 0.000 0.541 59 G N 0.692 109.534 108.800 0.070 0.000 2.511 59 G HA2 -0.359 3.601 3.960 0.000 0.000 0.216 59 G HA3 -0.359 3.601 3.960 0.000 0.000 0.216 59 G C 1.682 176.558 174.900 -0.040 0.000 1.218 59 G CA 0.833 45.932 45.100 -0.001 0.000 0.788 59 G HN 0.431 nan 8.290 nan 0.000 0.560 60 K N 0.437 120.840 120.400 0.004 0.000 2.160 60 K HA -0.128 4.192 4.320 0.000 0.000 0.206 60 K C 2.523 179.111 176.600 -0.019 0.000 1.047 60 K CA 1.305 57.594 56.287 0.004 0.000 0.930 60 K CB -0.152 32.359 32.500 0.019 0.000 0.720 60 K HN 0.222 nan 8.250 nan 0.000 0.450 61 K N 0.160 120.534 120.400 -0.044 0.000 1.991 61 K HA -0.133 4.187 4.320 0.000 0.000 0.212 61 K C 2.046 178.574 176.600 -0.120 0.000 1.049 61 K CA 1.747 57.996 56.287 -0.064 0.000 0.932 61 K CB -0.255 32.205 32.500 -0.065 0.000 0.717 61 K HN 0.012 nan 8.250 nan 0.000 0.441 62 V N 1.174 120.932 119.914 -0.261 0.000 2.392 62 V HA -0.221 3.899 4.120 0.000 0.000 0.249 62 V C 2.178 178.188 176.094 -0.139 0.000 1.059 62 V CA 2.038 64.192 62.300 -0.243 0.000 1.051 62 V CB -0.696 30.926 31.823 -0.335 0.000 0.658 62 V HN 0.357 nan 8.190 nan 0.000 0.455 63 A N -0.552 122.213 122.820 -0.093 0.000 2.251 63 A HA 0.032 4.352 4.320 0.000 0.000 0.209 63 A C 1.893 179.505 177.584 0.047 0.000 1.187 63 A CA 0.599 52.621 52.037 -0.025 0.000 0.823 63 A CB -0.434 18.580 19.000 0.024 0.000 0.846 63 A HN 0.512 nan 8.150 nan 0.000 0.486 64 N N 0.349 119.060 118.700 0.017 0.000 2.333 64 N HA 0.056 4.796 4.740 0.000 0.000 0.178 64 N C 1.775 177.311 175.510 0.044 0.000 1.018 64 N CA 1.230 54.303 53.050 0.038 0.000 0.882 64 N CB -0.141 38.360 38.487 0.024 0.000 0.984 64 N HN 0.415 nan 8.380 nan 0.000 0.434 65 A N 0.577 123.411 122.820 0.024 0.000 1.898 65 A HA 0.088 4.408 4.320 0.000 0.000 0.214 65 A C 2.286 179.896 177.584 0.043 0.000 1.183 65 A CA 0.514 52.566 52.037 0.025 0.000 0.622 65 A CB -0.544 18.457 19.000 0.002 0.000 0.824 65 A HN 0.169 nan 8.150 nan 0.000 0.444 66 L N -0.406 120.856 121.223 0.064 0.000 1.994 66 L HA -0.187 4.153 4.340 0.000 0.000 0.208 66 L C 2.535 179.522 176.870 0.196 0.000 1.071 66 L CA 1.475 56.418 54.840 0.173 0.000 0.745 66 L CB -0.421 41.784 42.059 0.243 0.000 0.892 66 L HN 0.381 nan 8.230 nan 0.000 0.431 67 I N -0.412 120.285 120.570 0.212 0.000 2.208 67 I HA -0.321 3.849 4.170 0.000 0.000 0.245 67 I C 2.553 178.635 176.117 -0.059 0.000 1.097 67 I CA 1.147 62.452 61.300 0.008 0.000 1.363 67 I CB -0.172 37.943 38.000 0.191 0.000 1.051 67 I HN 0.326 nan 8.210 nan 0.000 0.413 68 E N 1.243 121.463 120.200 0.033 0.000 2.086 68 E HA -0.273 4.077 4.350 0.000 0.000 0.200 68 E C 2.016 178.672 176.600 0.094 0.000 1.012 68 E CA 2.177 58.614 56.400 0.061 0.000 0.812 68 E CB -0.216 29.533 29.700 0.082 0.000 0.743 68 E HN 0.489 nan 8.360 nan 0.000 0.453 69 A N -0.520 122.355 122.820 0.090 0.000 2.016 69 A HA -0.012 4.308 4.320 0.000 0.000 0.217 69 A C 2.430 180.089 177.584 0.125 0.000 1.162 69 A CA 1.039 53.155 52.037 0.131 0.000 0.662 69 A CB -0.283 18.761 19.000 0.073 0.000 0.812 69 A HN 0.177 nan 8.150 nan 0.000 0.450 70 V N 1.192 121.105 119.914 -0.003 0.000 2.490 70 V HA -0.250 3.870 4.120 0.000 0.000 0.250 70 V C 2.222 178.167 176.094 -0.248 0.000 1.061 70 V CA 2.011 64.133 62.300 -0.296 0.000 1.064 70 V CB -0.932 30.287 31.823 -1.007 0.000 0.670 70 V HN 0.544 nan 8.190 nan 0.000 0.461 71 N N -0.174 118.380 118.700 -0.245 0.000 2.084 71 N HA -0.120 4.620 4.740 0.000 0.000 0.190 71 N C 1.373 176.665 175.510 -0.363 0.000 1.030 71 N CA 1.252 54.101 53.050 -0.335 0.000 0.849 71 N CB -0.389 37.821 38.487 -0.461 0.000 1.012 71 N HN 0.553 nan 8.380 nan 0.000 0.423 72 H N 0.504 119.558 119.070 -0.027 0.000 2.640 72 H HA 0.176 4.732 4.556 0.000 0.000 0.312 72 H C 1.481 176.813 175.328 0.006 0.000 1.110 72 H CA -0.247 55.794 56.048 -0.012 0.000 1.098 72 H CB -0.229 29.527 29.762 -0.010 0.000 1.485 72 H HN 0.212 nan 8.280 nan 0.000 0.526 73 I N 0.238 120.843 120.570 0.058 0.000 2.502 73 I HA -0.279 3.891 4.170 0.000 0.000 0.258 73 I C 1.139 177.300 176.117 0.074 0.000 1.172 73 I CA 1.357 62.704 61.300 0.079 0.000 1.430 73 I CB 0.297 38.307 38.000 0.017 0.000 1.086 73 I HN 0.114 nan 8.210 nan 0.000 0.440 74 D N 0.136 120.572 120.400 0.060 0.000 2.201 74 D HA -0.051 4.589 4.640 0.000 0.000 0.209 74 D C 0.702 177.029 176.300 0.044 0.000 0.961 74 D CA 0.962 54.989 54.000 0.046 0.000 0.861 74 D CB -0.020 40.801 40.800 0.035 0.000 0.997 74 D HN 0.290 nan 8.370 nan 0.000 0.486 75 D N 0.360 120.795 120.400 0.060 0.000 2.460 75 D HA 0.169 4.809 4.640 0.000 0.000 0.268 75 D C 1.283 177.600 176.300 0.029 0.000 1.153 75 D CA -0.215 53.803 54.000 0.030 0.000 0.929 75 D CB 0.381 41.186 40.800 0.009 0.000 1.015 75 D HN 0.016 nan 8.370 nan 0.000 0.502 76 I N 0.786 121.369 120.570 0.021 0.000 2.110 76 I HA -0.231 3.939 4.170 0.000 0.000 0.236 76 I C 2.514 178.609 176.117 -0.036 0.000 1.068 76 I CA 0.525 61.828 61.300 0.004 0.000 1.333 76 I CB -0.421 37.567 38.000 -0.019 0.000 1.054 76 I HN 0.247 nan 8.210 nan 0.000 0.402 77 S N 1.097 116.768 115.700 -0.048 0.000 2.389 77 S HA -0.261 4.209 4.470 0.000 0.000 0.229 77 S C 2.233 176.793 174.600 -0.066 0.000 1.048 77 S CA 2.224 60.386 58.200 -0.063 0.000 1.117 77 S CB -1.172 61.993 63.200 -0.057 0.000 1.020 77 S HN 0.588 nan 8.310 nan 0.000 0.430 78 G N 0.763 109.524 108.800 -0.065 0.000 2.503 78 G HA2 -0.172 3.788 3.960 0.000 0.000 0.221 78 G HA3 -0.172 3.788 3.960 0.000 0.000 0.221 78 G C 1.654 176.489 174.900 -0.109 0.000 1.131 78 G CA 1.412 46.462 45.100 -0.082 0.000 0.756 78 G HN 0.815 nan 8.290 nan 0.000 0.572 79 A N -0.039 122.714 122.820 -0.112 0.000 1.873 79 A HA 0.273 4.593 4.320 0.000 0.000 0.215 79 A C 2.211 179.755 177.584 -0.066 0.000 1.186 79 A CA 1.138 53.105 52.037 -0.117 0.000 0.616 79 A CB -0.172 18.804 19.000 -0.041 0.000 0.823 79 A HN 0.359 nan 8.150 nan 0.000 0.442 80 L N -0.020 121.166 121.223 -0.062 0.000 2.766 80 L HA 0.035 4.375 4.340 0.000 0.000 0.242 80 L C 2.466 179.298 176.870 -0.063 0.000 1.136 80 L CA 0.677 55.480 54.840 -0.061 0.000 0.933 80 L CB 0.066 42.073 42.059 -0.086 0.000 1.241 80 L HN 0.581 nan 8.230 nan 0.000 0.522 81 S N 1.802 117.464 115.700 -0.064 0.000 2.389 81 S HA -0.328 4.142 4.470 0.000 0.000 0.229 81 S C 1.939 176.516 174.600 -0.039 0.000 1.048 81 S CA 2.068 60.232 58.200 -0.060 0.000 1.117 81 S CB -0.331 62.836 63.200 -0.055 0.000 1.020 81 S HN 0.567 nan 8.310 nan 0.000 0.430 82 K N 1.449 121.834 120.400 -0.025 0.000 2.005 82 K HA -0.212 4.108 4.320 0.000 0.000 0.229 82 K C 1.794 178.410 176.600 0.028 0.000 1.050 82 K CA 1.978 58.265 56.287 -0.002 0.000 0.994 82 K CB -1.364 31.139 32.500 0.004 0.000 0.736 82 K HN 0.371 nan 8.250 nan 0.000 0.448 83 L N 1.512 122.764 121.223 0.049 0.000 2.671 83 L HA -0.100 4.240 4.340 0.000 0.000 0.236 83 L C 2.390 179.333 176.870 0.121 0.000 1.178 83 L CA 1.486 56.409 54.840 0.138 0.000 0.829 83 L CB -1.499 40.609 42.059 0.083 0.000 0.956 83 L HN 0.497 nan 8.230 nan 0.000 0.455 84 S N -1.036 114.672 115.700 0.013 0.000 2.446 84 S HA -0.083 4.387 4.470 0.000 0.000 0.225 84 S C 1.520 176.099 174.600 -0.036 0.000 1.016 84 S CA 0.709 58.882 58.200 -0.046 0.000 0.943 84 S CB 0.112 63.261 63.200 -0.084 0.000 0.786 84 S HN 0.448 nan 8.310 nan 0.000 0.508 85 D N 0.732 121.128 120.400 -0.007 0.000 2.213 85 D HA 0.071 4.711 4.640 0.000 0.000 0.205 85 D C 1.708 178.008 176.300 -0.001 0.000 0.961 85 D CA 0.404 54.395 54.000 -0.015 0.000 0.853 85 D CB -0.103 40.691 40.800 -0.011 0.000 0.967 85 D HN 0.277 nan 8.370 nan 0.000 0.496 86 L N 0.082 121.324 121.223 0.031 0.000 1.993 86 L HA -0.087 4.253 4.340 0.000 0.000 0.206 86 L C 1.807 178.656 176.870 -0.035 0.000 1.074 86 L CA 1.972 56.807 54.840 -0.009 0.000 0.746 86 L CB -0.739 41.305 42.059 -0.024 0.000 0.896 86 L HN 0.035 nan 8.230 nan 0.000 0.435 87 H N -0.513 118.545 119.070 -0.020 0.000 2.352 87 H HA -0.083 4.473 4.556 0.000 0.000 0.299 87 H C 2.044 177.343 175.328 -0.048 0.000 1.097 87 H CA 1.925 57.965 56.048 -0.015 0.000 1.311 87 H CB -0.397 29.419 29.762 0.090 0.000 1.377 87 H HN 0.532 nan 8.280 nan 0.000 0.504 88 A N -0.209 122.598 122.820 -0.022 0.000 1.903 88 A HA -0.096 4.224 4.320 0.000 0.000 0.213 88 A C 2.188 179.721 177.584 -0.085 0.000 1.185 88 A CA 1.383 53.262 52.037 -0.264 0.000 0.628 88 A CB -0.109 18.585 19.000 -0.511 0.000 0.830 88 A HN 0.331 nan 8.150 nan 0.000 0.446 89 Q N 0.055 119.831 119.800 -0.040 0.000 2.178 89 Q HA 0.055 4.395 4.340 0.000 0.000 0.195 89 Q C 1.767 177.782 176.000 0.024 0.000 0.960 89 Q CA 1.928 57.734 55.803 0.004 0.000 0.843 89 Q CB -0.086 28.647 28.738 -0.010 0.000 0.927 89 Q HN 0.619 nan 8.270 nan 0.000 0.487 90 K N -0.552 119.850 120.400 0.004 0.000 2.166 90 K HA 0.156 4.476 4.320 0.000 0.000 0.201 90 K C 2.003 178.605 176.600 0.003 0.000 1.052 90 K CA 0.644 56.932 56.287 0.001 0.000 0.969 90 K CB 0.183 32.673 32.500 -0.016 0.000 0.761 90 K HN 0.110 nan 8.250 nan 0.000 0.459 91 L N 0.182 121.394 121.223 -0.018 0.000 2.162 91 L HA 0.085 4.425 4.340 0.000 0.000 0.205 91 L C 0.210 177.108 176.870 0.047 0.000 1.086 91 L CA 0.173 54.987 54.840 -0.044 0.000 0.778 91 L CB 0.177 42.123 42.059 -0.187 0.000 0.928 91 L HN 0.098 nan 8.230 nan 0.000 0.446 92 R N -0.878 119.687 120.500 0.108 0.000 3.654 92 R HA -0.104 4.236 4.340 0.000 0.000 0.302 92 R C -0.722 175.728 176.300 0.250 0.000 1.166 92 R CA 0.177 56.404 56.100 0.212 0.000 0.810 92 R CB -3.015 27.392 30.300 0.179 0.000 1.323 92 R HN 0.033 nan 8.270 nan 0.000 0.478 93 V N 1.934 121.908 119.914 0.101 0.000 2.420 93 V HA -0.021 4.099 4.120 0.000 0.000 0.274 93 V C 1.073 177.325 176.094 0.263 0.000 1.003 93 V CA -0.120 62.115 62.300 -0.109 0.000 1.092 93 V CB 0.530 32.213 31.823 -0.233 0.000 1.002 93 V HN 0.181 nan 8.190 nan 0.000 0.473 94 D N 8.043 128.633 120.400 0.316 0.000 2.531 94 D HA 0.016 4.656 4.640 0.000 0.000 0.239 94 D C -1.320 175.144 176.300 0.274 0.000 1.144 94 D CA -1.438 52.701 54.000 0.230 0.000 0.869 94 D CB 1.756 42.672 40.800 0.192 0.000 1.160 94 D HN 0.254 nan 8.370 nan 0.000 0.484 95 P HA -0.159 nan 4.420 nan 0.000 0.219 95 P C 1.537 179.035 177.300 0.330 0.000 1.146 95 P CA 0.766 64.105 63.100 0.397 0.000 0.808 95 P CB 0.053 31.870 31.700 0.196 0.000 0.779 96 V N -1.614 118.410 119.914 0.182 0.000 2.490 96 V HA -0.256 3.864 4.120 0.000 0.000 0.250 96 V C 1.874 178.029 176.094 0.102 0.000 1.061 96 V CA 2.018 64.392 62.300 0.124 0.000 1.064 96 V CB -1.453 30.418 31.823 0.079 0.000 0.670 96 V HN 0.016 nan 8.190 nan 0.000 0.461 97 N N 0.833 119.585 118.700 0.086 0.000 2.094 97 N HA -0.195 4.545 4.740 0.000 0.000 0.191 97 N C 1.562 177.003 175.510 -0.114 0.000 1.023 97 N CA 2.265 55.284 53.050 -0.052 0.000 0.857 97 N CB -0.754 37.667 38.487 -0.110 0.000 1.013 97 N HN 0.648 nan 8.380 nan 0.000 0.426 98 F N 1.508 121.434 119.950 -0.041 0.000 2.346 98 F HA -0.117 4.410 4.527 0.000 0.000 0.301 98 F C 2.178 177.941 175.800 -0.063 0.000 1.070 98 F CA 1.000 58.965 58.000 -0.058 0.000 1.407 98 F CB -0.038 38.931 39.000 -0.052 0.000 1.072 98 F HN 0.041 nan 8.300 nan 0.000 0.543 99 K N -0.171 120.280 120.400 0.085 0.000 2.186 99 K HA 0.011 4.331 4.320 0.000 0.000 0.202 99 K C 1.963 178.512 176.600 -0.086 0.000 1.052 99 K CA 0.713 57.014 56.287 0.023 0.000 0.965 99 K CB -0.085 32.432 32.500 0.027 0.000 0.746 99 K HN 0.293 nan 8.250 nan 0.000 0.457 100 L N 1.046 122.133 121.223 -0.227 0.000 2.072 100 L HA -0.130 4.210 4.340 0.000 0.000 0.205 100 L C 2.380 179.063 176.870 -0.313 0.000 1.079 100 L CA 0.459 54.992 54.840 -0.512 0.000 0.752 100 L CB -0.537 41.007 42.059 -0.858 0.000 0.906 100 L HN 0.214 nan 8.230 nan 0.000 0.436 101 L N 1.013 122.109 121.223 -0.212 0.000 2.012 101 L HA -0.144 4.196 4.340 0.000 0.000 0.210 101 L C 2.331 179.188 176.870 -0.022 0.000 1.073 101 L CA 2.497 57.256 54.840 -0.135 0.000 0.748 101 L CB -1.578 40.389 42.059 -0.153 0.000 0.891 101 L HN 0.242 nan 8.230 nan 0.000 0.431 102 G N -0.964 107.849 108.800 0.022 0.000 2.408 102 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 102 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 102 G C 1.412 176.384 174.900 0.121 0.000 1.150 102 G CA 0.782 45.954 45.100 0.120 0.000 0.776 102 G HN 0.530 nan 8.290 nan 0.000 0.542 103 Q N 0.309 120.137 119.800 0.046 0.000 2.084 103 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 103 Q C 2.392 178.427 176.000 0.059 0.000 0.978 103 Q CA 2.167 58.001 55.803 0.051 0.000 0.844 103 Q CB -0.986 27.777 28.738 0.042 0.000 0.898 103 Q HN 0.412 nan 8.270 nan 0.000 0.426 104 C N -0.238 119.102 119.300 0.066 0.000 2.453 104 C HA -0.012 4.448 4.460 0.000 0.000 0.277 104 C C 2.358 177.402 174.990 0.091 0.000 1.262 104 C CA 0.442 59.507 59.018 0.078 0.000 1.718 104 C CB -1.507 26.275 27.740 0.071 0.000 2.031 104 C HN 0.656 nan 8.230 nan 0.000 0.480 105 F N 1.725 121.654 119.950 -0.036 0.000 2.120 105 F HA -0.134 4.393 4.527 0.000 0.000 0.300 105 F C 2.056 177.822 175.800 -0.055 0.000 1.095 105 F CA 1.432 59.408 58.000 -0.039 0.000 1.249 105 F CB -0.651 38.349 39.000 -0.000 0.000 0.995 105 F HN 0.131 nan 8.300 nan 0.000 0.480 106 L N -1.095 120.055 121.223 -0.123 0.000 2.275 106 L HA -0.172 4.168 4.340 0.000 0.000 0.215 106 L C 2.199 178.930 176.870 -0.232 0.000 1.119 106 L CA 0.391 55.084 54.840 -0.244 0.000 0.790 106 L CB -0.461 41.517 42.059 -0.134 0.000 0.919 106 L HN 0.034 nan 8.230 nan 0.000 0.443 107 V N -1.288 118.540 119.914 -0.143 0.000 2.302 107 V HA -0.189 3.931 4.120 0.000 0.000 0.243 107 V C 2.337 178.331 176.094 -0.166 0.000 1.036 107 V CA 1.050 63.278 62.300 -0.120 0.000 1.020 107 V CB 0.166 31.962 31.823 -0.045 0.000 0.657 107 V HN 0.099 nan 8.190 nan 0.000 0.453 108 V N 0.161 119.973 119.914 -0.170 0.000 2.231 108 V HA -0.309 3.811 4.120 0.000 0.000 0.250 108 V C 2.471 178.391 176.094 -0.290 0.000 1.058 108 V CA 2.513 64.683 62.300 -0.216 0.000 1.022 108 V CB -0.526 31.143 31.823 -0.257 0.000 0.640 108 V HN 0.403 nan 8.190 nan 0.000 0.445 109 V N 0.105 119.760 119.914 -0.432 0.000 2.324 109 V HA -0.307 3.813 4.120 0.000 0.000 0.250 109 V C 2.625 178.609 176.094 -0.182 0.000 1.060 109 V CA 2.131 64.226 62.300 -0.340 0.000 1.042 109 V CB -1.225 30.331 31.823 -0.447 0.000 0.650 109 V HN 0.614 nan 8.190 nan 0.000 0.450 110 A N -0.830 121.866 122.820 -0.208 0.000 2.070 110 A HA -0.116 4.204 4.320 0.000 0.000 0.220 110 A C 2.117 179.587 177.584 -0.191 0.000 1.159 110 A CA 1.508 53.447 52.037 -0.163 0.000 0.656 110 A CB -0.560 18.343 19.000 -0.162 0.000 0.800 110 A HN 0.546 nan 8.150 nan 0.000 0.453 111 I N -1.591 118.815 120.570 -0.273 0.000 3.428 111 I HA -0.079 4.091 4.170 0.000 0.000 0.286 111 I C 1.317 176.922 176.117 -0.854 0.000 1.287 111 I CA 0.776 61.764 61.300 -0.521 0.000 1.396 111 I CB 0.008 37.637 38.000 -0.620 0.000 1.062 111 I HN 0.478 nan 8.210 nan 0.000 0.471 112 H N -3.137 115.777 119.070 -0.260 0.000 3.794 112 H HA 0.254 4.810 4.556 0.000 0.000 0.258 112 H C 0.077 175.142 175.328 -0.438 0.000 1.120 112 H CA -0.138 55.706 56.048 -0.339 0.000 1.166 112 H CB 0.517 30.044 29.762 -0.391 0.000 1.517 112 H HN 0.093 nan 8.280 nan 0.000 0.615 113 H N 0.479 119.560 119.070 0.019 0.000 2.471 113 H HA 0.213 4.769 4.556 0.000 0.000 0.234 113 H C -2.023 173.279 175.328 -0.043 0.000 1.388 113 H CA -2.004 54.042 56.048 -0.003 0.000 1.198 113 H CB 0.823 30.584 29.762 -0.001 0.000 1.714 113 H HN 0.266 nan 8.280 nan 0.000 0.536 114 P HA -0.163 nan 4.420 nan 0.000 0.214 114 P C 1.757 179.065 177.300 0.013 0.000 1.163 114 P CA 1.646 64.741 63.100 -0.008 0.000 0.883 114 P CB 0.266 31.947 31.700 -0.032 0.000 0.788 115 S N -1.985 113.733 115.700 0.029 0.000 2.607 115 S HA 0.205 4.675 4.470 0.000 0.000 0.224 115 S C 1.544 176.157 174.600 0.022 0.000 0.969 115 S CA 0.614 58.828 58.200 0.023 0.000 0.927 115 S CB -0.798 62.416 63.200 0.024 0.000 0.772 115 S HN 0.080 nan 8.310 nan 0.000 0.533 116 A N 1.558 124.395 122.820 0.029 0.000 1.963 116 A HA 0.467 4.787 4.320 0.000 0.000 0.211 116 A C 1.141 178.720 177.584 -0.008 0.000 1.380 116 A CA 0.072 52.110 52.037 0.002 0.000 0.690 116 A CB -0.786 18.201 19.000 -0.023 0.000 1.060 116 A HN 0.597 nan 8.150 nan 0.000 0.498 117 L N 3.420 124.635 121.223 -0.012 0.000 3.160 117 L HA 0.122 4.463 4.340 0.000 0.000 0.258 117 L C 0.825 177.694 176.870 -0.001 0.000 1.463 117 L CA 0.587 55.407 54.840 -0.032 0.000 1.153 117 L CB -1.746 40.262 42.059 -0.085 0.000 1.417 117 L HN 0.492 nan 8.230 nan 0.000 0.448 118 T N 0.497 115.061 114.554 0.017 0.000 2.748 118 T HA 0.242 4.593 4.350 0.000 0.000 0.304 118 T C -1.311 173.432 174.700 0.070 0.000 1.041 118 T CA -1.006 61.115 62.100 0.034 0.000 1.033 118 T CB 0.478 69.361 68.868 0.024 0.000 0.995 118 T HN 0.272 nan 8.240 nan 0.000 0.536 119 P HA -0.159 nan 4.420 nan 0.000 0.217 119 P C 1.342 178.698 177.300 0.095 0.000 1.162 119 P CA 1.424 64.576 63.100 0.086 0.000 0.901 119 P CB 0.001 31.724 31.700 0.038 0.000 0.793 120 E N -0.826 119.411 120.200 0.061 0.000 2.051 120 E HA -0.116 4.234 4.350 0.000 0.000 0.192 120 E C 2.052 178.700 176.600 0.081 0.000 0.991 120 E CA 0.898 57.332 56.400 0.056 0.000 0.799 120 E CB -1.394 28.326 29.700 0.034 0.000 0.748 120 E HN -0.025 nan 8.360 nan 0.000 0.449 121 V N 0.898 120.853 119.914 0.069 0.000 2.453 121 V HA -0.337 3.783 4.120 0.000 0.000 0.252 121 V C 2.124 178.279 176.094 0.101 0.000 1.068 121 V CA 2.250 64.585 62.300 0.059 0.000 1.070 121 V CB -0.660 31.175 31.823 0.021 0.000 0.664 121 V HN 0.396 nan 8.190 nan 0.000 0.461 122 H N 0.172 119.250 119.070 0.013 0.000 2.253 122 H HA -0.201 4.355 4.556 0.000 0.000 0.296 122 H C 2.318 177.670 175.328 0.040 0.000 1.067 122 H CA 1.881 57.941 56.048 0.020 0.000 1.245 122 H CB -0.181 29.589 29.762 0.013 0.000 1.364 122 H HN 0.363 nan 8.280 nan 0.000 0.494 123 A N 0.097 123.052 122.820 0.225 0.000 1.894 123 A HA -0.326 3.994 4.320 0.000 0.000 0.220 123 A C 2.567 180.236 177.584 0.142 0.000 1.237 123 A CA 2.801 54.907 52.037 0.115 0.000 0.660 123 A CB -1.316 17.714 19.000 0.051 0.000 0.835 123 A HN 0.572 nan 8.150 nan 0.000 0.461 124 S N -0.564 115.213 115.700 0.129 0.000 2.355 124 S HA -0.061 4.409 4.470 0.000 0.000 0.222 124 S C 1.816 176.533 174.600 0.195 0.000 1.031 124 S CA 1.155 59.435 58.200 0.132 0.000 0.993 124 S CB -0.398 62.855 63.200 0.089 0.000 0.859 124 S HN 0.372 nan 8.310 nan 0.000 0.453 125 L N 2.075 123.407 121.223 0.182 0.000 2.051 125 L HA -0.204 4.136 4.340 0.000 0.000 0.214 125 L C 2.126 179.175 176.870 0.299 0.000 1.076 125 L CA 1.835 56.818 54.840 0.239 0.000 0.758 125 L CB -1.621 40.507 42.059 0.114 0.000 0.890 125 L HN 0.283 nan 8.230 nan 0.000 0.433 126 D N -0.485 120.062 120.400 0.245 0.000 2.095 126 D HA -0.185 4.455 4.640 0.000 0.000 0.192 126 D C 2.135 178.551 176.300 0.193 0.000 0.990 126 D CA 1.402 55.534 54.000 0.220 0.000 0.836 126 D CB 0.126 41.055 40.800 0.215 0.000 0.979 126 D HN 0.194 nan 8.370 nan 0.000 0.447 127 K N -0.365 120.137 120.400 0.171 0.000 2.049 127 K HA -0.260 4.060 4.320 0.000 0.000 0.219 127 K C 2.193 178.901 176.600 0.180 0.000 1.056 127 K CA 1.430 57.803 56.287 0.144 0.000 0.946 127 K CB -0.805 31.774 32.500 0.132 0.000 0.723 127 K HN 0.190 nan 8.250 nan 0.000 0.453 128 F N 2.148 122.151 119.950 0.088 0.000 2.021 128 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 128 F C 2.096 177.954 175.800 0.096 0.000 1.152 128 F CA 1.719 59.777 58.000 0.095 0.000 1.201 128 F CB -0.743 38.348 39.000 0.152 0.000 0.951 128 F HN -0.057 nan 8.300 nan 0.000 0.504 129 L N -0.824 120.437 121.223 0.063 0.000 2.263 129 L HA -0.310 4.030 4.340 0.000 0.000 0.216 129 L C 2.592 179.425 176.870 -0.062 0.000 1.111 129 L CA 1.030 55.837 54.840 -0.056 0.000 0.773 129 L CB -1.086 41.065 42.059 0.153 0.000 0.906 129 L HN 0.391 nan 8.230 nan 0.000 0.439 130 C N -0.539 118.754 119.300 -0.011 0.000 2.467 130 C HA 0.027 4.487 4.460 0.000 0.000 0.279 130 C C 2.956 177.903 174.990 -0.070 0.000 1.347 130 C CA 0.773 59.781 59.018 -0.016 0.000 1.748 130 C CB -0.564 27.191 27.740 0.026 0.000 1.977 130 C HN 0.617 nan 8.230 nan 0.000 0.501 131 A N -0.342 122.422 122.820 -0.093 0.000 2.030 131 A HA 0.076 4.396 4.320 0.000 0.000 0.215 131 A C 2.137 179.608 177.584 -0.187 0.000 1.164 131 A CA 1.077 53.044 52.037 -0.116 0.000 0.697 131 A CB -0.417 18.538 19.000 -0.076 0.000 0.827 131 A HN 0.316 nan 8.150 nan 0.000 0.457 132 V N 0.177 119.938 119.914 -0.255 0.000 2.287 132 V HA -0.204 3.916 4.120 0.000 0.000 0.248 132 V C 2.767 178.699 176.094 -0.269 0.000 1.053 132 V CA 2.094 64.220 62.300 -0.291 0.000 1.027 132 V CB -1.356 30.238 31.823 -0.383 0.000 0.646 132 V HN 0.574 nan 8.190 nan 0.000 0.447 133 G N -0.957 107.696 108.800 -0.244 0.000 2.509 133 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 133 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 133 G C 1.630 176.218 174.900 -0.519 0.000 1.124 133 G CA 0.968 45.800 45.100 -0.448 0.000 0.776 133 G HN 0.610 nan 8.290 nan 0.000 0.547 134 A N 0.138 122.776 122.820 -0.303 0.000 1.855 134 A HA 0.188 4.508 4.320 0.000 0.000 0.213 134 A C 2.544 179.985 177.584 -0.239 0.000 1.195 134 A CA 1.526 53.425 52.037 -0.230 0.000 0.610 134 A CB -0.496 18.418 19.000 -0.143 0.000 0.837 134 A HN 0.193 nan 8.150 nan 0.000 0.444 135 V N -0.157 119.622 119.914 -0.227 0.000 2.307 135 V HA -0.177 3.943 4.120 0.000 0.000 0.245 135 V C 2.396 178.348 176.094 -0.237 0.000 1.045 135 V CA 1.581 63.765 62.300 -0.193 0.000 1.024 135 V CB -0.784 30.945 31.823 -0.156 0.000 0.651 135 V HN 0.442 nan 8.190 nan 0.000 0.449 136 L N 1.004 122.038 121.223 -0.314 0.000 2.261 136 L HA -0.112 4.228 4.340 0.000 0.000 0.216 136 L C 2.220 178.853 176.870 -0.394 0.000 1.114 136 L CA 2.368 57.006 54.840 -0.336 0.000 0.777 136 L CB -1.163 40.659 42.059 -0.395 0.000 0.910 136 L HN 0.633 nan 8.230 nan 0.000 0.440 137 T N -5.497 108.777 114.554 -0.466 0.000 3.092 137 T HA 0.316 4.666 4.350 0.000 0.000 0.258 137 T C 1.616 176.135 174.700 -0.302 0.000 1.031 137 T CA 0.368 62.210 62.100 -0.431 0.000 0.925 137 T CB 0.166 68.831 68.868 -0.339 0.000 1.036 137 T HN 0.136 nan 8.240 nan 0.000 0.544 138 A N 1.887 124.560 122.820 -0.245 0.000 2.066 138 A HA 0.147 4.467 4.320 0.000 0.000 0.218 138 A C 2.165 179.675 177.584 -0.124 0.000 1.157 138 A CA 0.805 52.757 52.037 -0.142 0.000 0.670 138 A CB -0.440 18.488 19.000 -0.119 0.000 0.804 138 A HN 0.360 nan 8.150 nan 0.000 0.453 139 K N -1.218 119.055 120.400 -0.210 0.000 2.585 139 K HA -0.050 4.270 4.320 0.000 0.000 0.194 139 K C 0.928 177.491 176.600 -0.061 0.000 1.037 139 K CA 0.759 56.953 56.287 -0.155 0.000 0.964 139 K CB -0.302 32.083 32.500 -0.191 0.000 0.787 139 K HN 0.625 nan 8.250 nan 0.000 0.488 140 Y N 0.110 120.394 120.300 -0.026 0.000 2.226 140 Y HA 0.150 4.700 4.550 0.000 0.000 0.281 140 Y C 0.918 176.806 175.900 -0.020 0.000 1.107 140 Y CA 0.051 58.141 58.100 -0.018 0.000 1.109 140 Y CB -0.811 37.637 38.460 -0.021 0.000 1.047 140 Y HN -0.166 nan 8.280 nan 0.000 0.494 141 R N 0.000 120.596 120.500 0.161 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.143 56.100 0.072 0.000 0.921 141 R CB 0.000 30.320 30.300 0.034 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535