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 1n34_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 1.065 122.277 121.223 -0.018 0.000 2.395 2 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 2 L C 0.429 177.282 176.870 -0.029 0.000 1.133 2 L CA 0.381 55.206 54.840 -0.025 0.000 0.812 2 L CB 1.691 43.731 42.059 -0.032 0.000 1.125 2 L HN 0.933 nan 8.230 nan 0.000 0.452 3 T N 0.603 115.136 114.554 -0.034 0.000 3.535 3 T HA 0.031 4.381 4.350 -0.000 0.000 0.223 3 T C -0.480 174.190 174.700 -0.050 0.000 0.933 3 T CA 0.180 62.258 62.100 -0.036 0.000 1.445 3 T CB 0.166 69.015 68.868 -0.031 0.000 1.286 3 T HN 0.729 nan 8.240 nan 0.000 0.436 4 D N 1.794 122.158 120.400 -0.061 0.000 2.411 4 D HA 0.315 4.955 4.640 -0.000 0.000 0.225 4 D C -1.867 174.369 176.300 -0.107 0.000 1.156 4 D CA -2.258 51.691 54.000 -0.085 0.000 0.874 4 D CB 1.470 42.217 40.800 -0.089 0.000 1.034 4 D HN 0.030 nan 8.370 nan 0.000 0.502 5 P HA -0.232 nan 4.420 nan 0.000 0.214 5 P C 1.698 178.899 177.300 -0.166 0.000 1.172 5 P CA 0.859 63.879 63.100 -0.132 0.000 0.925 5 P CB 0.128 31.742 31.700 -0.144 0.000 0.793 6 I N -0.549 119.876 120.570 -0.241 0.000 2.103 6 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 6 I C 2.225 178.226 176.117 -0.194 0.000 1.036 6 I CA 2.293 63.421 61.300 -0.286 0.000 1.300 6 I CB -2.066 35.715 38.000 -0.366 0.000 1.010 6 I HN -0.041 nan 8.210 nan 0.000 0.406 7 A N 0.742 123.467 122.820 -0.158 0.000 1.852 7 A HA -0.357 3.963 4.320 -0.000 0.000 0.217 7 A C 2.149 179.666 177.584 -0.111 0.000 1.215 7 A CA 2.649 54.612 52.037 -0.123 0.000 0.641 7 A CB -1.299 17.642 19.000 -0.099 0.000 0.838 7 A HN 0.482 nan 8.150 nan 0.000 0.450 8 D N -0.992 119.350 120.400 -0.097 0.000 2.268 8 D HA -0.301 4.339 4.640 -0.000 0.000 0.189 8 D C 1.863 178.114 176.300 -0.082 0.000 1.010 8 D CA 2.536 56.489 54.000 -0.078 0.000 0.862 8 D CB -0.281 40.477 40.800 -0.069 0.000 0.943 8 D HN 0.440 nan 8.370 nan 0.000 0.451 9 M N -0.219 119.323 119.600 -0.098 0.000 2.800 9 M HA -0.255 4.225 4.480 -0.000 0.000 0.271 9 M C 2.100 178.341 176.300 -0.098 0.000 1.059 9 M CA 1.992 57.235 55.300 -0.094 0.000 1.071 9 M CB -0.774 31.755 32.600 -0.118 0.000 1.227 9 M HN 0.245 nan 8.290 nan 0.000 0.505 10 L N -0.470 120.681 121.223 -0.120 0.000 2.017 10 L HA -0.389 3.951 4.340 -0.000 0.000 0.234 10 L C 2.367 179.161 176.870 -0.127 0.000 1.097 10 L CA 2.572 57.331 54.840 -0.135 0.000 0.816 10 L CB -2.059 39.912 42.059 -0.146 0.000 0.914 10 L HN 0.607 nan 8.230 nan 0.000 0.444 11 T N -0.828 113.659 114.554 -0.112 0.000 2.544 11 T HA -0.302 4.048 4.350 -0.000 0.000 0.264 11 T C 1.829 176.479 174.700 -0.085 0.000 1.096 11 T CA 1.793 63.834 62.100 -0.097 0.000 1.181 11 T CB -0.611 68.210 68.868 -0.079 0.000 0.864 11 T HN 0.273 nan 8.240 nan 0.000 0.415 12 R N 0.795 121.255 120.500 -0.067 0.000 2.178 12 R HA -0.155 4.185 4.340 -0.000 0.000 0.257 12 R C 2.504 178.768 176.300 -0.061 0.000 1.163 12 R CA 1.883 57.953 56.100 -0.050 0.000 0.981 12 R CB -0.887 29.395 30.300 -0.032 0.000 0.878 12 R HN 0.549 nan 8.270 nan 0.000 0.454 13 I N -0.531 119.990 120.570 -0.082 0.000 2.277 13 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 13 I C 2.721 178.760 176.117 -0.129 0.000 1.094 13 I CA 0.779 62.019 61.300 -0.101 0.000 1.393 13 I CB -0.512 37.416 38.000 -0.119 0.000 1.078 13 I HN 0.118 nan 8.210 nan 0.000 0.417 14 R N 1.609 122.024 120.500 -0.142 0.000 2.096 14 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 14 R C 2.178 178.400 176.300 -0.130 0.000 1.139 14 R CA 1.975 57.980 56.100 -0.159 0.000 0.952 14 R CB -0.178 30.031 30.300 -0.152 0.000 0.854 14 R HN 0.408 nan 8.270 nan 0.000 0.436 15 N N 0.433 119.075 118.700 -0.095 0.000 2.080 15 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 15 N C 1.774 177.249 175.510 -0.059 0.000 1.036 15 N CA 1.449 54.457 53.050 -0.071 0.000 0.846 15 N CB -0.561 37.895 38.487 -0.051 0.000 1.015 15 N HN 0.298 nan 8.380 nan 0.000 0.423 16 A N 1.147 123.939 122.820 -0.047 0.000 1.881 16 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 16 A C 2.408 179.993 177.584 0.003 0.000 1.215 16 A CA 2.821 54.851 52.037 -0.012 0.000 0.648 16 A CB -1.494 17.500 19.000 -0.010 0.000 0.832 16 A HN 0.406 nan 8.150 nan 0.000 0.455 17 T N -0.638 113.874 114.554 -0.071 0.000 2.653 17 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 17 T C 2.069 176.658 174.700 -0.185 0.000 1.035 17 T CA 1.978 63.986 62.100 -0.153 0.000 1.154 17 T CB -0.309 68.380 68.868 -0.298 0.000 0.862 17 T HN 0.427 nan 8.240 nan 0.000 0.441 18 R N 0.995 121.378 120.500 -0.196 0.000 2.083 18 R HA -0.058 4.282 4.340 -0.000 0.000 0.237 18 R C 2.333 178.521 176.300 -0.186 0.000 1.137 18 R CA 1.153 57.106 56.100 -0.245 0.000 0.951 18 R CB -1.128 29.089 30.300 -0.139 0.000 0.851 18 R HN 0.524 nan 8.270 nan 0.000 0.434 19 V N -2.224 117.674 119.914 -0.027 0.000 3.611 19 V HA 0.023 4.143 4.120 -0.000 0.000 0.281 19 V C -0.316 175.907 176.094 0.215 0.000 1.247 19 V CA -0.138 62.214 62.300 0.087 0.000 1.198 19 V CB -1.684 30.175 31.823 0.060 0.000 0.977 19 V HN 0.460 nan 8.190 nan 0.000 0.445 20 Y N -0.687 119.707 120.300 0.158 0.000 3.054 20 Y HA -0.259 4.291 4.550 -0.000 0.000 0.210 20 Y C 1.628 177.508 175.900 -0.033 0.000 1.212 20 Y CA 1.020 59.221 58.100 0.168 0.000 1.118 20 Y CB -1.636 36.798 38.460 -0.043 0.000 1.292 20 Y HN 0.404 nan 8.280 nan 0.000 0.533 21 K N 1.011 121.548 120.400 0.229 0.000 3.045 21 K HA 0.020 4.340 4.320 -0.000 0.000 0.355 21 K C 1.549 178.217 176.600 0.113 0.000 1.033 21 K CA 1.216 57.574 56.287 0.118 0.000 1.253 21 K CB 0.030 32.590 32.500 0.101 0.000 1.198 21 K HN 0.469 nan 8.250 nan 0.000 0.487 22 E N -0.790 119.507 120.200 0.162 0.000 2.323 22 E HA -0.030 4.320 4.350 -0.000 0.000 0.137 22 E C -1.314 175.402 176.600 0.194 0.000 0.839 22 E CA -0.094 56.444 56.400 0.230 0.000 1.352 22 E CB -0.814 28.922 29.700 0.059 0.000 1.443 22 E HN 0.363 nan 8.360 nan 0.000 0.585 23 S N -0.657 115.087 115.700 0.073 0.000 2.602 23 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 23 S C -1.080 173.444 174.600 -0.126 0.000 1.091 23 S CA -0.054 58.078 58.200 -0.115 0.000 0.895 23 S CB 1.766 64.838 63.200 -0.213 0.000 1.090 23 S HN 0.153 nan 8.310 nan 0.000 0.449 24 T N 1.787 116.244 114.554 -0.161 0.000 2.956 24 T HA 0.567 4.917 4.350 -0.000 0.000 0.312 24 T C -1.827 172.828 174.700 -0.076 0.000 1.151 24 T CA -0.448 61.596 62.100 -0.093 0.000 1.024 24 T CB 1.266 70.110 68.868 -0.040 0.000 1.140 24 T HN 0.727 nan 8.240 nan 0.000 0.473 25 D N 1.565 121.941 120.400 -0.041 0.000 2.304 25 D HA 0.546 5.186 4.640 -0.000 0.000 0.247 25 D C -0.467 175.917 176.300 0.141 0.000 1.089 25 D CA -0.090 53.937 54.000 0.046 0.000 0.910 25 D CB 1.556 42.342 40.800 -0.024 0.000 1.199 25 D HN 0.293 nan 8.370 nan 0.000 0.426 26 V N 1.571 121.632 119.914 0.245 0.000 2.888 26 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 26 V C -2.820 173.308 176.094 0.056 0.000 1.114 26 V CA -2.447 59.945 62.300 0.153 0.000 0.940 26 V CB 2.622 34.469 31.823 0.040 0.000 1.021 26 V HN 0.340 nan 8.190 nan 0.000 0.426 27 P HA 0.310 nan 4.420 nan 0.000 0.271 27 P C -0.463 176.610 177.300 -0.378 0.000 1.226 27 P CA 0.274 62.918 63.100 -0.761 0.000 0.765 27 P CB 0.792 32.199 31.700 -0.487 0.000 0.835 28 A N 3.752 126.354 122.820 -0.363 0.000 2.483 28 A HA 0.478 4.798 4.320 -0.000 0.000 0.238 28 A C 0.422 177.951 177.584 -0.092 0.000 1.070 28 A CA 0.642 52.598 52.037 -0.135 0.000 0.770 28 A CB -0.316 18.643 19.000 -0.067 0.000 1.008 28 A HN 0.602 nan 8.150 nan 0.000 0.497 29 S N 1.211 116.896 115.700 -0.025 0.000 2.552 29 S HA 0.506 4.976 4.470 -0.000 0.000 0.272 29 S C 0.575 175.207 174.600 0.054 0.000 1.150 29 S CA -0.911 57.293 58.200 0.007 0.000 0.849 29 S CB 1.128 64.329 63.200 0.002 0.000 1.113 29 S HN 0.637 nan 8.310 nan 0.000 0.458 30 R N 0.556 121.095 120.500 0.065 0.000 2.113 30 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 30 R C 1.749 178.109 176.300 0.100 0.000 1.129 30 R CA 1.986 58.123 56.100 0.062 0.000 0.915 30 R CB -1.482 28.842 30.300 0.040 0.000 0.837 30 R HN 0.711 nan 8.270 nan 0.000 0.430 31 F N 1.908 121.834 119.950 -0.040 0.000 2.052 31 F HA -0.351 4.176 4.527 -0.000 0.000 0.297 31 F C 2.355 178.110 175.800 -0.074 0.000 1.166 31 F CA 2.006 59.975 58.000 -0.052 0.000 1.218 31 F CB -0.782 38.188 39.000 -0.050 0.000 0.943 31 F HN 0.036 nan 8.300 nan 0.000 0.521 32 K N -0.286 120.262 120.400 0.247 0.000 2.117 32 K HA -0.364 3.956 4.320 -0.000 0.000 0.215 32 K C 2.067 178.666 176.600 -0.002 0.000 1.053 32 K CA 2.318 58.634 56.287 0.048 0.000 0.935 32 K CB -0.592 31.889 32.500 -0.032 0.000 0.719 32 K HN 0.532 nan 8.250 nan 0.000 0.460 33 E N 0.634 120.824 120.200 -0.017 0.000 2.049 33 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 33 E C 1.903 178.340 176.600 -0.271 0.000 1.007 33 E CA 1.431 57.728 56.400 -0.170 0.000 0.809 33 E CB 0.166 29.865 29.700 -0.001 0.000 0.749 33 E HN 0.212 nan 8.360 nan 0.000 0.450 34 E N 0.771 120.916 120.200 -0.091 0.000 2.000 34 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 34 E C 2.369 178.930 176.600 -0.066 0.000 1.011 34 E CA 1.643 57.992 56.400 -0.085 0.000 0.836 34 E CB -0.727 28.917 29.700 -0.093 0.000 0.778 34 E HN 0.495 nan 8.360 nan 0.000 0.462 35 I N 0.841 121.440 120.570 0.048 0.000 2.147 35 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 35 I C 2.761 178.856 176.117 -0.036 0.000 1.059 35 I CA 1.473 62.807 61.300 0.056 0.000 1.320 35 I CB -0.925 37.141 38.000 0.110 0.000 1.021 35 I HN 0.023 nan 8.210 nan 0.000 0.415 36 L N 0.315 121.463 121.223 -0.125 0.000 2.021 36 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 36 L C 3.015 179.748 176.870 -0.229 0.000 1.074 36 L CA 1.844 56.547 54.840 -0.229 0.000 0.760 36 L CB -0.578 41.200 42.059 -0.468 0.000 0.889 36 L HN 0.304 nan 8.230 nan 0.000 0.433 37 R N 0.535 120.859 120.500 -0.293 0.000 2.082 37 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 37 R C 2.347 178.642 176.300 -0.007 0.000 1.136 37 R CA 2.045 58.073 56.100 -0.120 0.000 0.935 37 R CB -0.427 29.831 30.300 -0.071 0.000 0.842 37 R HN 0.291 nan 8.270 nan 0.000 0.430 38 I N 1.258 121.826 120.570 -0.004 0.000 2.145 38 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 38 I C 2.354 178.524 176.117 0.088 0.000 1.075 38 I CA 1.089 62.413 61.300 0.041 0.000 1.332 38 I CB -0.369 37.658 38.000 0.046 0.000 1.033 38 I HN 0.298 nan 8.210 nan 0.000 0.410 39 L N 0.497 121.780 121.223 0.100 0.000 2.043 39 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 39 L C 2.746 179.718 176.870 0.171 0.000 1.075 39 L CA 2.253 57.210 54.840 0.196 0.000 0.752 39 L CB -1.803 40.326 42.059 0.116 0.000 0.891 39 L HN 0.310 nan 8.230 nan 0.000 0.432 40 A N 0.032 122.919 122.820 0.113 0.000 1.848 40 A HA -0.225 4.095 4.320 -0.000 0.000 0.211 40 A C 2.247 179.878 177.584 0.079 0.000 1.225 40 A CA 1.543 53.653 52.037 0.121 0.000 0.637 40 A CB -0.782 18.313 19.000 0.157 0.000 0.867 40 A HN 0.308 nan 8.150 nan 0.000 0.463 41 R N -0.671 119.869 120.500 0.066 0.000 2.301 41 R HA -0.249 4.091 4.340 -0.000 0.000 0.250 41 R C 1.723 178.025 176.300 0.004 0.000 1.102 41 R CA 1.931 58.052 56.100 0.036 0.000 0.933 41 R CB -0.844 29.475 30.300 0.032 0.000 0.955 41 R HN 0.569 nan 8.270 nan 0.000 0.439 42 E N -0.443 119.756 120.200 -0.002 0.000 2.515 42 E HA -0.059 4.291 4.350 -0.000 0.000 0.201 42 E C 1.130 177.609 176.600 -0.200 0.000 1.071 42 E CA 0.967 57.315 56.400 -0.087 0.000 0.880 42 E CB -0.062 29.600 29.700 -0.064 0.000 0.828 42 E HN 0.669 nan 8.360 nan 0.000 0.540 43 G N 0.410 109.153 108.800 -0.094 0.000 2.147 43 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 43 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 43 G C 0.595 175.441 174.900 -0.090 0.000 1.005 43 G CA 0.335 45.380 45.100 -0.092 0.000 0.713 43 G HN 0.267 nan 8.290 nan 0.000 0.515 44 F N 0.150 120.109 119.950 0.016 0.000 2.335 44 F HA 0.358 4.885 4.527 -0.000 0.000 0.296 44 F C 1.601 177.385 175.800 -0.027 0.000 1.091 44 F CA 1.011 59.003 58.000 -0.013 0.000 1.399 44 F CB 0.079 39.067 39.000 -0.020 0.000 1.067 44 F HN 0.400 nan 8.300 nan 0.000 0.520 45 I N -4.183 116.510 120.570 0.205 0.000 2.828 45 I HA 0.360 4.530 4.170 -0.000 0.000 0.302 45 I C 0.602 176.808 176.117 0.149 0.000 1.101 45 I CA -1.336 60.051 61.300 0.145 0.000 1.031 45 I CB 1.607 39.686 38.000 0.132 0.000 1.231 45 I HN -0.259 nan 8.210 nan 0.000 0.427 46 K N 2.341 122.837 120.400 0.159 0.000 2.113 46 K HA 0.239 4.559 4.320 -0.000 0.000 0.208 46 K C 0.787 177.477 176.600 0.151 0.000 1.047 46 K CA 1.412 57.785 56.287 0.143 0.000 0.928 46 K CB -0.342 32.251 32.500 0.155 0.000 0.716 46 K HN 1.047 nan 8.250 nan 0.000 0.446 47 G N -0.613 108.329 108.800 0.237 0.000 2.341 47 G HA2 0.219 4.179 3.960 -0.000 0.000 0.293 47 G HA3 0.219 4.179 3.960 -0.000 0.000 0.293 47 G C -2.160 173.004 174.900 0.440 0.000 1.298 47 G CA -0.721 44.550 45.100 0.285 0.000 0.868 47 G HN 0.229 nan 8.290 nan 0.000 0.540 48 Y N -0.970 119.454 120.300 0.207 0.000 2.362 48 Y HA 0.829 5.379 4.550 -0.000 0.000 0.326 48 Y C -0.727 175.293 175.900 0.199 0.000 1.083 48 Y CA -1.066 57.164 58.100 0.216 0.000 1.073 48 Y CB 1.791 40.323 38.460 0.120 0.000 1.211 48 Y HN 0.659 nan 8.280 nan 0.000 0.433 49 E N 4.157 124.385 120.200 0.046 0.000 2.231 49 E HA 0.413 4.763 4.350 -0.000 0.000 0.277 49 E C -0.675 175.924 176.600 -0.001 0.000 0.999 49 E CA -1.081 55.288 56.400 -0.052 0.000 0.827 49 E CB 1.070 30.862 29.700 0.153 0.000 1.101 49 E HN 0.754 nan 8.360 nan 0.000 0.393 50 R N 1.437 121.917 120.500 -0.033 0.000 2.543 50 R HA 0.309 4.649 4.340 -0.000 0.000 0.277 50 R C -0.877 175.466 176.300 0.071 0.000 1.074 50 R CA -0.160 55.972 56.100 0.053 0.000 1.076 50 R CB 0.781 31.105 30.300 0.040 0.000 0.993 50 R HN 0.233 nan 8.270 nan 0.000 0.459 51 V N 1.717 121.695 119.914 0.108 0.000 3.048 51 V HA 0.197 4.317 4.120 -0.000 0.000 0.303 51 V C -1.351 174.827 176.094 0.140 0.000 1.214 51 V CA -1.103 61.260 62.300 0.104 0.000 0.984 51 V CB 2.548 34.426 31.823 0.092 0.000 1.054 51 V HN 0.668 nan 8.190 nan 0.000 0.430 52 D N 1.771 122.230 120.400 0.098 0.000 2.414 52 D HA 0.572 5.212 4.640 -0.000 0.000 0.232 52 D C -0.839 175.492 176.300 0.052 0.000 1.070 52 D CA -0.012 54.052 54.000 0.107 0.000 0.839 52 D CB 2.016 42.860 40.800 0.073 0.000 1.079 52 D HN 0.392 nan 8.370 nan 0.000 0.521 53 V N 2.828 122.759 119.914 0.029 0.000 2.448 53 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 53 V C -0.156 175.905 176.094 -0.054 0.000 1.025 53 V CA -0.501 61.740 62.300 -0.097 0.000 0.859 53 V CB 1.586 33.217 31.823 -0.319 0.000 0.988 53 V HN 0.754 nan 8.190 nan 0.000 0.431 54 D N 4.947 125.326 120.400 -0.035 0.000 2.870 54 D HA -0.148 4.492 4.640 -0.000 0.000 0.228 54 D C 0.997 177.316 176.300 0.032 0.000 1.147 54 D CA 1.810 55.806 54.000 -0.006 0.000 0.757 54 D CB -1.227 39.566 40.800 -0.012 0.000 1.091 54 D HN 1.928 nan 8.370 nan 0.000 0.429 55 G N -0.562 108.259 108.800 0.036 0.000 2.203 55 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 55 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 55 G C 0.169 175.117 174.900 0.080 0.000 1.012 55 G CA 0.849 45.978 45.100 0.050 0.000 0.749 55 G HN 0.569 nan 8.290 nan 0.000 0.512 56 K N 0.680 121.161 120.400 0.136 0.000 2.292 56 K HA 0.562 4.882 4.320 -0.000 0.000 0.257 56 K C -2.229 174.547 176.600 0.293 0.000 0.940 56 K CA -2.376 54.032 56.287 0.202 0.000 0.811 56 K CB 2.479 35.159 32.500 0.300 0.000 1.120 56 K HN 0.017 nan 8.250 nan 0.000 0.428 57 P HA 0.052 nan 4.420 nan 0.000 0.271 57 P C -1.016 176.293 177.300 0.016 0.000 1.226 57 P CA 0.167 63.334 63.100 0.112 0.000 0.765 57 P CB 0.508 32.225 31.700 0.027 0.000 0.835 58 Y N 2.601 122.917 120.300 0.027 0.000 3.159 58 Y HA 0.621 5.171 4.550 -0.000 0.000 0.299 58 Y C -0.161 175.768 175.900 0.049 0.000 1.666 58 Y CA -0.774 57.341 58.100 0.026 0.000 1.049 58 Y CB 0.819 39.284 38.460 0.008 0.000 1.413 58 Y HN 0.065 nan 8.280 nan 0.000 0.576 59 L N 1.319 122.683 121.223 0.235 0.000 2.562 59 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 59 L C -1.064 175.884 176.870 0.130 0.000 0.949 59 L CA -0.746 54.209 54.840 0.192 0.000 0.879 59 L CB 1.759 43.955 42.059 0.228 0.000 1.278 59 L HN 0.302 nan 8.230 nan 0.000 0.404 60 R N 2.045 122.584 120.500 0.065 0.000 2.216 60 R HA 0.498 4.838 4.340 -0.000 0.000 0.332 60 R C -0.885 175.348 176.300 -0.113 0.000 1.056 60 R CA -0.486 55.527 56.100 -0.145 0.000 0.901 60 R CB 1.391 31.502 30.300 -0.315 0.000 1.039 60 R HN 0.359 nan 8.270 nan 0.000 0.456 61 V N 6.289 126.137 119.914 -0.110 0.000 2.318 61 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 61 V C -0.398 175.657 176.094 -0.065 0.000 1.030 61 V CA -0.698 61.621 62.300 0.032 0.000 0.844 61 V CB 0.395 32.246 31.823 0.047 0.000 1.015 61 V HN 0.523 nan 8.190 nan 0.000 0.460 62 Y N 5.221 125.587 120.300 0.109 0.000 2.393 62 Y HA 0.420 4.970 4.550 -0.000 0.000 0.338 62 Y C 0.200 176.165 175.900 0.109 0.000 1.029 62 Y CA -0.559 57.603 58.100 0.102 0.000 1.239 62 Y CB 0.703 39.215 38.460 0.087 0.000 1.170 62 Y HN 0.423 nan 8.280 nan 0.000 0.515 63 L N 4.201 125.567 121.223 0.239 0.000 2.395 63 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 63 L C 0.063 177.091 176.870 0.263 0.000 1.133 63 L CA -0.411 54.534 54.840 0.174 0.000 0.812 63 L CB 0.659 42.797 42.059 0.132 0.000 1.125 63 L HN 0.507 nan 8.230 nan 0.000 0.452 64 K N 1.430 121.876 120.400 0.077 0.000 2.164 64 K HA 0.588 4.908 4.320 -0.000 0.000 0.258 64 K C -1.477 175.130 176.600 0.012 0.000 0.951 64 K CA -0.475 55.899 56.287 0.145 0.000 0.844 64 K CB 0.984 33.534 32.500 0.084 0.000 1.099 64 K HN 0.376 nan 8.250 nan 0.000 0.435 65 Y N -0.315 120.028 120.300 0.073 0.000 2.805 65 Y HA 0.459 5.009 4.550 -0.000 0.000 0.323 65 Y C 0.749 176.694 175.900 0.075 0.000 1.279 65 Y CA -0.709 57.441 58.100 0.084 0.000 1.103 65 Y CB 1.321 39.870 38.460 0.149 0.000 1.324 65 Y HN 0.742 nan 8.280 nan 0.000 0.498 66 G N 0.317 109.292 108.800 0.291 0.000 2.510 66 G HA2 0.555 4.515 3.960 -0.000 0.000 0.280 66 G HA3 0.555 4.515 3.960 -0.000 0.000 0.280 66 G C -2.698 172.287 174.900 0.141 0.000 1.386 66 G CA -1.437 43.769 45.100 0.177 0.000 1.047 66 G HN 0.355 nan 8.290 nan 0.000 0.527 67 P HA 0.305 nan 4.420 nan 0.000 0.290 67 P C -0.353 176.969 177.300 0.037 0.000 1.275 67 P CA -0.723 62.411 63.100 0.057 0.000 0.841 67 P CB 1.865 33.595 31.700 0.050 0.000 1.042 68 R N 2.343 122.845 120.500 0.003 0.000 2.817 68 R HA 0.056 4.396 4.340 -0.000 0.000 0.264 68 R C 0.137 176.436 176.300 -0.001 0.000 1.009 68 R CA 0.453 56.540 56.100 -0.023 0.000 1.133 68 R CB 0.381 30.657 30.300 -0.041 0.000 1.013 68 R HN 0.513 nan 8.270 nan 0.000 0.453 69 R N 1.126 121.622 120.500 -0.006 0.000 2.919 69 R HA 0.297 4.637 4.340 -0.000 0.000 0.260 69 R C -0.785 175.516 176.300 0.002 0.000 1.067 69 R CA -1.002 55.103 56.100 0.009 0.000 1.003 69 R CB 1.560 31.875 30.300 0.025 0.000 1.192 69 R HN 0.527 nan 8.270 nan 0.000 0.488 70 Q N 0.278 120.084 119.800 0.008 0.000 2.266 70 Q HA 0.614 4.954 4.340 -0.000 0.000 0.261 70 Q C 0.027 176.033 176.000 0.009 0.000 0.985 70 Q CA -0.343 55.463 55.803 0.005 0.000 0.873 70 Q CB 2.168 30.910 28.738 0.007 0.000 1.306 70 Q HN 0.895 nan 8.270 nan 0.000 0.447 71 G N 1.821 110.624 108.800 0.006 0.000 2.354 71 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.582 71 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.582 71 G C -2.028 172.876 174.900 0.007 0.000 1.316 71 G CA -0.362 44.743 45.100 0.009 0.000 0.995 71 G HN 0.426 nan 8.290 nan 0.000 0.573 72 P HA -0.020 nan 4.420 nan 0.000 0.218 72 P C 0.100 177.404 177.300 0.008 0.000 1.146 72 P CA 1.892 64.997 63.100 0.008 0.000 0.820 72 P CB 0.180 31.887 31.700 0.011 0.000 0.778 73 D N -0.317 120.090 120.400 0.012 0.000 2.593 73 D HA 0.264 4.904 4.640 -0.000 0.000 0.251 73 D C -2.147 174.156 176.300 0.005 0.000 1.140 73 D CA -2.487 51.520 54.000 0.012 0.000 0.855 73 D CB 2.551 43.368 40.800 0.029 0.000 1.267 73 D HN -0.014 nan 8.370 nan 0.000 0.532 74 P HA 0.343 nan 4.420 nan 0.000 0.335 74 P C -0.866 176.393 177.300 -0.067 0.000 1.388 74 P CA -0.304 62.771 63.100 -0.041 0.000 0.859 74 P CB 0.575 32.237 31.700 -0.064 0.000 2.107 75 R N -2.249 118.147 120.500 -0.173 0.000 1.383 75 R HA -0.077 4.263 4.340 -0.000 0.000 0.410 75 R C -2.402 173.825 176.300 -0.121 0.000 1.316 75 R CA -0.482 55.394 56.100 -0.374 0.000 1.123 75 R CB -2.386 27.712 30.300 -0.337 0.000 3.323 75 R HN 0.398 nan 8.270 nan 0.000 0.492 76 P HA -0.124 nan 4.420 nan 0.000 0.271 76 P C -0.101 177.392 177.300 0.322 0.000 1.233 76 P CA 0.014 63.213 63.100 0.165 0.000 0.795 76 P CB 0.504 32.337 31.700 0.223 0.000 0.936 77 E N 1.097 121.432 120.200 0.224 0.000 2.343 77 E HA 0.026 4.376 4.350 -0.000 0.000 0.269 77 E C -0.322 176.365 176.600 0.146 0.000 1.047 77 E CA -0.560 55.953 56.400 0.189 0.000 0.874 77 E CB 0.439 30.237 29.700 0.164 0.000 1.033 77 E HN 0.277 nan 8.360 nan 0.000 0.409 78 Q N 2.173 121.991 119.800 0.030 0.000 2.352 78 Q HA 0.056 4.396 4.340 -0.000 0.000 0.260 78 Q C 0.791 176.543 176.000 -0.414 0.000 0.976 78 Q CA -0.026 55.666 55.803 -0.185 0.000 0.881 78 Q CB 1.717 30.301 28.738 -0.257 0.000 1.235 78 Q HN 0.478 nan 8.270 nan 0.000 0.419 79 V N 2.320 122.011 119.914 -0.372 0.000 2.300 79 V HA -0.057 4.063 4.120 -0.000 0.000 0.241 79 V C 1.250 177.093 176.094 -0.419 0.000 1.034 79 V CA 0.922 63.038 62.300 -0.308 0.000 1.021 79 V CB 0.020 31.774 31.823 -0.116 0.000 0.662 79 V HN 0.660 nan 8.190 nan 0.000 0.458 80 I N 0.788 121.143 120.570 -0.358 0.000 2.270 80 I HA 0.080 4.250 4.170 -0.000 0.000 0.300 80 I C 1.354 177.184 176.117 -0.479 0.000 1.186 80 I CA -0.007 61.040 61.300 -0.422 0.000 1.431 80 I CB -0.202 37.528 38.000 -0.451 0.000 1.485 80 I HN 0.446 nan 8.210 nan 0.000 0.650 81 H N 2.489 121.378 119.070 -0.301 0.000 2.524 81 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 81 H C 0.928 175.932 175.328 -0.540 0.000 1.033 81 H CA 1.315 57.113 56.048 -0.417 0.000 1.179 81 H CB -0.281 29.159 29.762 -0.538 0.000 1.446 81 H HN 0.480 nan 8.280 nan 0.000 0.617 82 H N 0.049 118.560 119.070 -0.932 0.000 2.546 82 H HA 0.492 5.048 4.556 -0.000 0.000 0.365 82 H C -0.314 174.685 175.328 -0.548 0.000 1.220 82 H CA -0.394 55.133 56.048 -0.869 0.000 1.386 82 H CB 0.535 29.437 29.762 -1.433 0.000 1.510 82 H HN 0.415 nan 8.280 nan 0.000 0.591 83 I N 3.042 123.149 120.570 -0.772 0.000 2.667 83 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 83 I C -2.045 173.778 176.117 -0.491 0.000 1.722 83 I CA -0.559 60.425 61.300 -0.526 0.000 1.075 83 I CB 0.498 38.252 38.000 -0.411 0.000 1.591 83 I HN 0.844 nan 8.210 nan 0.000 0.471 84 R N 6.599 126.883 120.500 -0.359 0.000 2.692 84 R HA 0.514 4.854 4.340 -0.000 0.000 0.269 84 R C -1.951 174.261 176.300 -0.148 0.000 1.030 84 R CA -0.941 55.016 56.100 -0.238 0.000 0.882 84 R CB 1.956 32.121 30.300 -0.223 0.000 1.250 84 R HN 0.846 nan 8.270 nan 0.000 0.465 85 R N 1.400 121.831 120.500 -0.114 0.000 2.531 85 R HA 0.383 4.723 4.340 -0.000 0.000 0.273 85 R C 0.379 176.643 176.300 -0.060 0.000 1.070 85 R CA -0.056 55.990 56.100 -0.090 0.000 1.112 85 R CB 0.682 30.924 30.300 -0.096 0.000 1.049 85 R HN 0.711 nan 8.270 nan 0.000 0.508 86 I N -0.197 120.344 120.570 -0.048 0.000 3.523 86 I HA 0.033 4.203 4.170 -0.000 0.000 0.244 86 I C 0.432 176.531 176.117 -0.029 0.000 1.110 86 I CA -0.046 61.238 61.300 -0.027 0.000 1.517 86 I CB 0.408 38.399 38.000 -0.014 0.000 1.505 86 I HN 0.543 nan 8.210 nan 0.000 0.460 87 S N 1.733 117.404 115.700 -0.047 0.000 2.564 87 S HA 0.217 4.687 4.470 -0.000 0.000 0.278 87 S C -0.513 174.059 174.600 -0.047 0.000 1.333 87 S CA -0.019 58.152 58.200 -0.050 0.000 1.048 87 S CB 0.141 63.277 63.200 -0.108 0.000 0.900 87 S HN 0.110 nan 8.310 nan 0.000 0.505 88 K N 4.050 124.434 120.400 -0.025 0.000 2.468 88 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 88 K C -2.808 173.784 176.600 -0.013 0.000 0.932 88 K CA -2.360 53.909 56.287 -0.030 0.000 0.794 88 K CB 1.948 34.432 32.500 -0.026 0.000 1.241 88 K HN 0.426 nan 8.250 nan 0.000 0.428 89 P HA -0.124 nan 4.420 nan 0.000 0.251 89 P C 0.132 177.434 177.300 0.004 0.000 1.154 89 P CA 1.034 64.130 63.100 -0.006 0.000 0.805 89 P CB -0.199 31.489 31.700 -0.019 0.000 0.759 90 G N 2.980 111.792 108.800 0.019 0.000 2.756 90 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.272 90 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.272 90 G C -0.020 174.893 174.900 0.021 0.000 1.128 90 G CA -0.157 44.955 45.100 0.019 0.000 1.145 90 G HN 0.804 nan 8.290 nan 0.000 0.545 91 R N -1.419 119.102 120.500 0.036 0.000 2.141 91 R HA -0.043 4.297 4.340 -0.000 0.000 0.285 91 R C 0.224 176.559 176.300 0.057 0.000 0.984 91 R CA 0.208 56.333 56.100 0.041 0.000 0.544 91 R CB -1.457 28.857 30.300 0.024 0.000 1.754 91 R HN 0.783 nan 8.270 nan 0.000 0.355 92 R N -0.205 120.357 120.500 0.104 0.000 2.774 92 R HA 0.622 4.962 4.340 -0.000 0.000 0.269 92 R C -0.438 175.969 176.300 0.178 0.000 1.068 92 R CA 0.302 56.496 56.100 0.157 0.000 1.180 92 R CB 0.859 31.378 30.300 0.365 0.000 1.077 92 R HN 0.142 nan 8.270 nan 0.000 0.513 93 V N 3.196 123.151 119.914 0.068 0.000 2.612 93 V HA 0.329 4.449 4.120 -0.000 0.000 0.301 93 V C -1.601 174.461 176.094 -0.053 0.000 1.059 93 V CA -0.733 61.620 62.300 0.089 0.000 0.886 93 V CB 1.487 33.316 31.823 0.009 0.000 1.007 93 V HN 0.587 nan 8.190 nan 0.000 0.426 94 Y N 3.271 123.580 120.300 0.015 0.000 2.332 94 Y HA 0.662 5.212 4.550 -0.000 0.000 0.326 94 Y C 0.115 176.023 175.900 0.013 0.000 0.978 94 Y CA -0.933 57.177 58.100 0.016 0.000 1.205 94 Y CB 1.849 40.317 38.460 0.013 0.000 1.131 94 Y HN 0.403 nan 8.280 nan 0.000 0.462 95 V N 1.852 121.833 119.914 0.113 0.000 3.170 95 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 95 V C 0.497 176.637 176.094 0.076 0.000 1.071 95 V CA -0.644 61.702 62.300 0.076 0.000 1.063 95 V CB 1.693 33.541 31.823 0.042 0.000 1.123 95 V HN 0.924 nan 8.190 nan 0.000 0.464 96 G N 0.262 109.094 108.800 0.052 0.000 3.171 96 G HA2 0.488 4.448 3.960 -0.000 0.000 0.305 96 G HA3 0.488 4.448 3.960 -0.000 0.000 0.305 96 G C 0.017 174.935 174.900 0.029 0.000 1.584 96 G CA 0.430 45.556 45.100 0.044 0.000 1.070 96 G HN 0.920 nan 8.290 nan 0.000 0.535 97 V N 2.336 122.266 119.914 0.026 0.000 0.680 97 V HA -0.471 3.649 4.120 -0.000 0.000 0.092 97 V C 2.600 178.703 176.094 0.015 0.000 0.956 97 V CA 3.388 65.699 62.300 0.018 0.000 3.134 97 V CB -0.788 31.044 31.823 0.015 0.000 0.291 97 V HN 0.695 nan 8.190 nan 0.000 0.251 98 K N -0.056 120.352 120.400 0.013 0.000 2.107 98 K HA -0.271 4.049 4.320 -0.000 0.000 0.211 98 K C 1.795 178.402 176.600 0.011 0.000 1.049 98 K CA 2.572 58.865 56.287 0.010 0.000 0.927 98 K CB -0.629 31.877 32.500 0.009 0.000 0.714 98 K HN 0.900 nan 8.250 nan 0.000 0.452 99 E N 0.537 120.747 120.200 0.016 0.000 2.418 99 E HA -0.019 4.331 4.350 -0.000 0.000 0.197 99 E C 0.373 176.984 176.600 0.018 0.000 1.026 99 E CA -0.017 56.394 56.400 0.019 0.000 0.862 99 E CB -0.149 29.567 29.700 0.027 0.000 0.799 99 E HN 0.324 nan 8.360 nan 0.000 0.518 100 I N 4.433 125.013 120.570 0.017 0.000 2.494 100 I HA 0.036 4.206 4.170 -0.000 0.000 0.289 100 I C -1.738 174.385 176.117 0.011 0.000 1.106 100 I CA -1.722 59.588 61.300 0.016 0.000 1.369 100 I CB -0.102 37.907 38.000 0.016 0.000 1.410 100 I HN -0.132 nan 8.210 nan 0.000 0.523 101 P HA 0.015 nan 4.420 nan 0.000 0.267 101 P C -0.805 176.493 177.300 -0.003 0.000 1.200 101 P CA -0.167 62.934 63.100 0.003 0.000 0.772 101 P CB 0.529 32.233 31.700 0.007 0.000 0.855 102 R N 1.544 122.034 120.500 -0.017 0.000 2.391 102 R HA 0.284 4.624 4.340 -0.000 0.000 0.310 102 R C -0.307 175.962 176.300 -0.050 0.000 1.174 102 R CA -0.837 55.247 56.100 -0.027 0.000 1.118 102 R CB 0.192 30.472 30.300 -0.034 0.000 1.134 102 R HN 0.286 nan 8.270 nan 0.000 0.524 103 V N 4.314 124.208 119.914 -0.033 0.000 2.486 103 V HA -0.092 4.028 4.120 -0.000 0.000 0.290 103 V C 1.053 177.053 176.094 -0.156 0.000 0.991 103 V CA 0.041 62.305 62.300 -0.061 0.000 1.142 103 V CB -0.469 31.375 31.823 0.036 0.000 0.926 103 V HN 0.747 nan 8.190 nan 0.000 0.472 104 R N 3.624 123.927 120.500 -0.328 0.000 2.709 104 R HA -0.195 4.145 4.340 -0.000 0.000 0.275 104 R C 0.850 177.009 176.300 -0.236 0.000 0.947 104 R CA 0.548 56.375 56.100 -0.455 0.000 0.784 104 R CB -1.210 28.630 30.300 -0.766 0.000 2.000 104 R HN 0.872 nan 8.270 nan 0.000 0.517 105 R N 0.599 120.992 120.500 -0.179 0.000 2.569 105 R HA -0.301 4.039 4.340 -0.000 0.000 0.212 105 R C 1.323 177.577 176.300 -0.077 0.000 0.741 105 R CA 2.257 58.291 56.100 -0.109 0.000 0.499 105 R CB -1.530 28.710 30.300 -0.101 0.000 1.224 105 R HN 1.059 nan 8.270 nan 0.000 0.522 106 G N -1.586 107.175 108.800 -0.065 0.000 2.279 106 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.223 106 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.223 106 G C 0.583 175.477 174.900 -0.009 0.000 1.015 106 G CA 0.106 45.188 45.100 -0.031 0.000 0.621 106 G HN 0.364 nan 8.290 nan 0.000 0.506 107 L N 1.336 122.552 121.223 -0.013 0.000 2.611 107 L HA 0.491 4.831 4.340 -0.000 0.000 0.229 107 L C 1.591 178.547 176.870 0.144 0.000 1.137 107 L CA 0.464 55.333 54.840 0.048 0.000 0.901 107 L CB -0.291 41.801 42.059 0.055 0.000 1.098 107 L HN 0.415 nan 8.230 nan 0.000 0.456 108 G N 0.937 109.813 108.800 0.127 0.000 3.119 108 G HA2 0.768 4.727 3.960 -0.000 0.000 0.206 108 G HA3 0.768 4.727 3.960 -0.000 0.000 0.206 108 G C -0.693 174.350 174.900 0.239 0.000 1.313 108 G CA -0.480 44.795 45.100 0.293 0.000 1.010 108 G HN 0.086 nan 8.290 nan 0.000 0.578 109 I N -4.355 116.383 120.570 0.280 0.000 3.006 109 I HA 0.754 4.924 4.170 -0.000 0.000 0.306 109 I C 0.323 176.532 176.117 0.153 0.000 1.250 109 I CA -1.147 60.275 61.300 0.204 0.000 0.996 109 I CB 2.102 40.264 38.000 0.269 0.000 1.261 109 I HN 0.628 nan 8.210 nan 0.000 0.442 110 A N 3.806 126.688 122.820 0.103 0.000 2.055 110 A HA 0.508 4.828 4.320 -0.000 0.000 0.205 110 A C 1.109 178.731 177.584 0.063 0.000 1.235 110 A CA 0.106 52.187 52.037 0.073 0.000 0.822 110 A CB -0.097 18.932 19.000 0.048 0.000 0.903 110 A HN 0.798 nan 8.150 nan 0.000 0.473 111 I N 0.906 121.517 120.570 0.067 0.000 7.063 111 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 111 I C -0.811 175.331 176.117 0.042 0.000 1.739 111 I CA -0.226 61.109 61.300 0.058 0.000 2.259 111 I CB -1.728 36.311 38.000 0.065 0.000 3.408 111 I HN 0.178 nan 8.210 nan 0.000 0.232 112 L N 1.492 122.731 121.223 0.027 0.000 2.488 112 L HA 0.625 4.965 4.340 -0.000 0.000 0.249 112 L C 0.711 177.584 176.870 0.005 0.000 1.151 112 L CA 0.031 54.878 54.840 0.011 0.000 0.806 112 L CB 0.990 43.051 42.059 0.004 0.000 1.261 112 L HN 0.328 nan 8.230 nan 0.000 0.484 113 S N -1.159 114.533 115.700 -0.013 0.000 2.647 113 S HA 0.744 5.214 4.470 -0.000 0.000 0.300 113 S C -0.528 174.047 174.600 -0.041 0.000 1.129 113 S CA -0.418 57.758 58.200 -0.040 0.000 1.029 113 S CB 0.481 63.662 63.200 -0.032 0.000 1.007 113 S HN 0.846 nan 8.310 nan 0.000 0.484 114 T N 0.965 115.494 114.554 -0.042 0.000 2.927 114 T HA 0.468 4.818 4.350 -0.000 0.000 0.286 114 T C 1.366 176.049 174.700 -0.029 0.000 1.040 114 T CA -0.152 61.935 62.100 -0.022 0.000 1.010 114 T CB 0.951 69.813 68.868 -0.010 0.000 1.177 114 T HN 0.596 nan 8.240 nan 0.000 0.546 115 S N -0.133 115.562 115.700 -0.009 0.000 2.474 115 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 115 S C 1.569 176.157 174.600 -0.020 0.000 0.997 115 S CA 0.181 58.375 58.200 -0.011 0.000 0.949 115 S CB -0.433 62.769 63.200 0.003 0.000 0.766 115 S HN 0.580 nan 8.310 nan 0.000 0.517 116 K N 1.544 121.932 120.400 -0.020 0.000 2.044 116 K HA 0.344 4.664 4.320 -0.000 0.000 0.204 116 K C 1.354 177.932 176.600 -0.036 0.000 1.045 116 K CA 1.135 57.409 56.287 -0.022 0.000 0.951 116 K CB -0.656 31.835 32.500 -0.016 0.000 0.738 116 K HN 0.531 nan 8.250 nan 0.000 0.443 117 G N -0.494 108.277 108.800 -0.048 0.000 2.336 117 G HA2 0.208 4.168 3.960 -0.000 0.000 0.286 117 G HA3 0.208 4.168 3.960 -0.000 0.000 0.286 117 G C -1.646 173.204 174.900 -0.084 0.000 1.269 117 G CA -0.742 44.313 45.100 -0.074 0.000 0.873 117 G HN -0.114 nan 8.290 nan 0.000 0.494 118 V N 1.284 121.135 119.914 -0.105 0.000 2.465 118 V HA 0.745 4.865 4.120 -0.000 0.000 0.279 118 V C 0.420 176.491 176.094 -0.039 0.000 1.045 118 V CA -0.165 62.082 62.300 -0.088 0.000 0.938 118 V CB 0.248 31.994 31.823 -0.128 0.000 0.986 118 V HN 0.969 nan 8.190 nan 0.000 0.467 119 L N 1.653 122.868 121.223 -0.013 0.000 2.568 119 L HA 0.782 5.122 4.340 -0.000 0.000 0.257 119 L C -0.050 176.833 176.870 0.021 0.000 1.024 119 L CA -0.848 53.994 54.840 0.003 0.000 0.854 119 L CB 2.011 44.069 42.059 -0.002 0.000 1.460 119 L HN 0.563 nan 8.230 nan 0.000 0.409 120 T N -1.855 112.716 114.554 0.029 0.000 2.802 120 T HA 0.093 4.443 4.350 -0.000 0.000 0.305 120 T C 0.937 175.656 174.700 0.032 0.000 1.053 120 T CA 0.528 62.653 62.100 0.042 0.000 1.058 120 T CB 0.616 69.510 68.868 0.043 0.000 0.988 120 T HN 0.900 nan 8.240 nan 0.000 0.539 121 D N 2.815 123.238 120.400 0.038 0.000 2.120 121 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 121 D C 2.019 178.330 176.300 0.019 0.000 0.994 121 D CA 1.334 55.350 54.000 0.027 0.000 0.838 121 D CB -0.589 40.227 40.800 0.028 0.000 0.976 121 D HN 0.689 nan 8.370 nan 0.000 0.447 122 R N 0.731 121.242 120.500 0.018 0.000 2.133 122 R HA -0.224 4.116 4.340 -0.000 0.000 0.245 122 R C 2.610 178.916 176.300 0.010 0.000 1.137 122 R CA 1.980 58.087 56.100 0.011 0.000 0.947 122 R CB -0.494 29.811 30.300 0.009 0.000 0.865 122 R HN 0.484 nan 8.270 nan 0.000 0.437 123 E N 0.032 120.239 120.200 0.012 0.000 2.130 123 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 123 E C 1.849 178.453 176.600 0.007 0.000 0.998 123 E CA 1.413 57.819 56.400 0.009 0.000 0.806 123 E CB -0.040 29.666 29.700 0.011 0.000 0.738 123 E HN 0.441 nan 8.360 nan 0.000 0.459 124 A N 0.965 123.791 122.820 0.009 0.000 1.897 124 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 124 A C 2.128 179.716 177.584 0.007 0.000 1.181 124 A CA 1.310 53.351 52.037 0.007 0.000 0.620 124 A CB -0.349 18.657 19.000 0.010 0.000 0.821 124 A HN 0.176 nan 8.150 nan 0.000 0.443 125 R N -0.048 120.457 120.500 0.008 0.000 2.073 125 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 125 R C 2.198 178.501 176.300 0.005 0.000 1.134 125 R CA 1.517 57.621 56.100 0.007 0.000 0.952 125 R CB -0.338 29.966 30.300 0.006 0.000 0.850 125 R HN 0.470 nan 8.270 nan 0.000 0.433 126 K N 0.518 120.920 120.400 0.004 0.000 1.990 126 K HA -0.195 4.125 4.320 -0.000 0.000 0.225 126 K C 1.930 178.531 176.600 0.002 0.000 1.053 126 K CA 1.443 57.732 56.287 0.003 0.000 0.982 126 K CB -0.371 32.131 32.500 0.003 0.000 0.734 126 K HN 0.070 nan 8.250 nan 0.000 0.448 127 L N 0.328 121.552 121.223 0.002 0.000 2.349 127 L HA -0.101 4.239 4.340 -0.000 0.000 0.220 127 L C 0.877 177.748 176.870 0.002 0.000 1.130 127 L CA 1.816 56.656 54.840 0.001 0.000 0.791 127 L CB -1.646 40.413 42.059 -0.001 0.000 0.918 127 L HN 0.694 nan 8.230 nan 0.000 0.444 128 G N 0.305 109.107 108.800 0.004 0.000 2.370 128 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.295 128 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.295 128 G C -0.215 174.689 174.900 0.007 0.000 1.045 128 G CA 0.384 45.488 45.100 0.005 0.000 1.199 128 G HN 0.277 nan 8.290 nan 0.000 0.513 129 V N -1.018 118.901 119.914 0.008 0.000 3.012 129 V HA 0.945 5.065 4.120 -0.000 0.000 0.307 129 V C 0.711 176.815 176.094 0.016 0.000 1.166 129 V CA -0.519 61.788 62.300 0.011 0.000 0.974 129 V CB 1.760 33.588 31.823 0.008 0.000 1.040 129 V HN 1.196 nan 8.190 nan 0.000 0.428 130 G N -0.012 108.802 108.800 0.024 0.000 2.462 130 G HA2 0.858 4.818 3.960 -0.000 0.000 0.319 130 G HA3 0.858 4.818 3.960 -0.000 0.000 0.319 130 G C -0.098 174.826 174.900 0.040 0.000 1.171 130 G CA -0.085 45.035 45.100 0.034 0.000 0.920 130 G HN 1.445 nan 8.290 nan 0.000 0.499 131 G N -1.154 107.671 108.800 0.042 0.000 2.561 131 G HA2 0.443 4.403 3.960 -0.000 0.000 0.310 131 G HA3 0.443 4.403 3.960 -0.000 0.000 0.310 131 G C -1.240 173.644 174.900 -0.027 0.000 1.292 131 G CA -0.705 44.413 45.100 0.030 0.000 0.811 131 G HN 0.658 nan 8.290 nan 0.000 0.482 132 E N 0.472 120.585 120.200 -0.145 0.000 2.104 132 E HA 0.206 4.556 4.350 -0.000 0.000 0.278 132 E C 0.034 176.539 176.600 -0.158 0.000 1.127 132 E CA -0.391 55.803 56.400 -0.344 0.000 0.897 132 E CB 0.388 29.821 29.700 -0.446 0.000 1.043 132 E HN 0.384 nan 8.360 nan 0.000 0.410 133 L N 6.653 127.806 121.223 -0.117 0.000 2.638 133 L HA -0.021 4.319 4.340 -0.000 0.000 0.273 133 L C 0.940 177.782 176.870 -0.047 0.000 1.147 133 L CA 0.037 54.848 54.840 -0.048 0.000 0.941 133 L CB 0.281 42.328 42.059 -0.021 0.000 1.251 133 L HN 0.825 nan 8.230 nan 0.000 0.479 134 I N 4.005 124.565 120.570 -0.016 0.000 2.333 134 I HA -0.075 4.095 4.170 -0.000 0.000 0.246 134 I C 0.488 176.591 176.117 -0.024 0.000 1.106 134 I CA 0.666 61.960 61.300 -0.010 0.000 1.411 134 I CB 0.136 38.166 38.000 0.050 0.000 1.082 134 I HN 0.773 nan 8.210 nan 0.000 0.420 135 C N -0.929 118.367 119.300 -0.007 0.000 3.046 135 C HA 0.239 4.699 4.460 -0.000 0.000 0.418 135 C C -0.740 174.259 174.990 0.014 0.000 1.005 135 C CA -1.466 57.541 59.018 -0.018 0.000 1.060 135 C CB -0.109 27.596 27.740 -0.059 0.000 1.496 135 C HN 0.261 nan 8.230 nan 0.000 0.614 136 E N 1.261 121.482 120.200 0.035 0.000 2.366 136 E HA 0.643 4.993 4.350 -0.000 0.000 0.266 136 E C -0.451 176.206 176.600 0.095 0.000 1.051 136 E CA -0.478 55.997 56.400 0.125 0.000 0.884 136 E CB 1.666 31.495 29.700 0.215 0.000 1.006 136 E HN 0.609 nan 8.360 nan 0.000 0.417 137 V N 3.646 123.675 119.914 0.192 0.000 2.851 137 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 137 V C -0.868 175.426 176.094 0.333 0.000 1.129 137 V CA -0.869 61.419 62.300 -0.021 0.000 0.932 137 V CB 1.405 33.030 31.823 -0.330 0.000 1.024 137 V HN 0.820 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.313 121.300 0.022 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.572 57.345 0.379 0.000 1.226 138 W CB 0.000 29.617 29.460 0.262 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535