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 1hnw_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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 4.248 125.466 121.223 -0.008 0.000 2.704 2 L HA 0.032 4.372 4.340 -0.000 0.000 0.279 2 L C 1.557 178.420 176.870 -0.011 0.000 1.147 2 L CA 0.273 55.106 54.840 -0.012 0.000 0.994 2 L CB 0.265 42.315 42.059 -0.016 0.000 1.332 2 L HN 0.953 nan 8.230 nan 0.000 0.471 3 T N 0.921 115.468 114.554 -0.011 0.000 2.737 3 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 3 T C 0.759 175.454 174.700 -0.008 0.000 1.040 3 T CA 1.599 63.693 62.100 -0.009 0.000 1.142 3 T CB 0.006 68.867 68.868 -0.012 0.000 0.861 3 T HN 0.599 nan 8.240 nan 0.000 0.456 4 D N -0.379 120.012 120.400 -0.015 0.000 2.358 4 D HA 0.307 4.947 4.640 -0.000 0.000 0.253 4 D C -2.289 173.994 176.300 -0.029 0.000 1.288 4 D CA -1.919 52.071 54.000 -0.016 0.000 0.950 4 D CB 1.880 42.666 40.800 -0.024 0.000 1.197 4 D HN 0.029 nan 8.370 nan 0.000 0.550 5 P HA -0.124 nan 4.420 nan 0.000 0.215 5 P C 1.842 179.093 177.300 -0.081 0.000 1.157 5 P CA 0.600 63.675 63.100 -0.042 0.000 0.874 5 P CB 0.422 32.109 31.700 -0.022 0.000 0.790 6 I N -0.564 119.946 120.570 -0.100 0.000 2.208 6 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 6 I C 2.217 178.246 176.117 -0.147 0.000 1.097 6 I CA 1.748 62.940 61.300 -0.181 0.000 1.363 6 I CB -1.958 35.910 38.000 -0.220 0.000 1.051 6 I HN -0.086 nan 8.210 nan 0.000 0.413 7 A N 0.609 123.367 122.820 -0.103 0.000 1.898 7 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 7 A C 2.137 179.663 177.584 -0.096 0.000 1.181 7 A CA 2.086 54.065 52.037 -0.097 0.000 0.620 7 A CB -0.888 18.069 19.000 -0.073 0.000 0.819 7 A HN 0.439 nan 8.150 nan 0.000 0.442 8 D N -0.724 119.628 120.400 -0.080 0.000 2.106 8 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 8 D C 1.954 178.203 176.300 -0.085 0.000 0.997 8 D CA 2.030 55.988 54.000 -0.070 0.000 0.834 8 D CB -0.227 40.541 40.800 -0.053 0.000 0.956 8 D HN 0.448 nan 8.370 nan 0.000 0.448 9 M N -0.261 119.278 119.600 -0.102 0.000 2.115 9 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 9 M C 2.140 178.363 176.300 -0.129 0.000 1.071 9 M CA 1.652 56.883 55.300 -0.116 0.000 1.100 9 M CB -0.290 32.220 32.600 -0.150 0.000 1.292 9 M HN 0.150 nan 8.290 nan 0.000 0.415 10 L N -0.437 120.696 121.223 -0.150 0.000 2.089 10 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 10 L C 2.360 179.136 176.870 -0.156 0.000 1.079 10 L CA 1.945 56.686 54.840 -0.164 0.000 0.758 10 L CB -1.439 40.514 42.059 -0.175 0.000 0.891 10 L HN 0.458 nan 8.230 nan 0.000 0.433 11 T N -0.811 113.663 114.554 -0.133 0.000 2.701 11 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 11 T C 1.995 176.630 174.700 -0.109 0.000 1.040 11 T CA 1.103 63.130 62.100 -0.122 0.000 1.147 11 T CB -0.170 68.638 68.868 -0.100 0.000 0.865 11 T HN 0.299 nan 8.240 nan 0.000 0.426 12 R N 0.544 120.989 120.500 -0.092 0.000 2.112 12 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 12 R C 2.449 178.694 176.300 -0.091 0.000 1.137 12 R CA 1.628 57.682 56.100 -0.078 0.000 0.944 12 R CB -0.856 29.406 30.300 -0.062 0.000 0.857 12 R HN 0.391 nan 8.270 nan 0.000 0.435 13 I N 0.343 120.847 120.570 -0.109 0.000 2.151 13 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 13 I C 2.919 178.952 176.117 -0.139 0.000 1.080 13 I CA 1.446 62.673 61.300 -0.122 0.000 1.339 13 I CB -0.333 37.582 38.000 -0.141 0.000 1.039 13 I HN 0.193 nan 8.210 nan 0.000 0.409 14 R N 0.923 121.330 120.500 -0.155 0.000 2.080 14 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 14 R C 2.198 178.416 176.300 -0.138 0.000 1.137 14 R CA 2.045 58.044 56.100 -0.168 0.000 0.943 14 R CB -0.222 29.968 30.300 -0.183 0.000 0.846 14 R HN 0.369 nan 8.270 nan 0.000 0.431 15 N N 0.481 119.115 118.700 -0.112 0.000 2.120 15 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 15 N C 1.631 177.094 175.510 -0.079 0.000 1.024 15 N CA 1.535 54.533 53.050 -0.088 0.000 0.852 15 N CB -0.459 37.985 38.487 -0.071 0.000 1.003 15 N HN 0.333 nan 8.380 nan 0.000 0.424 16 A N 0.644 123.420 122.820 -0.074 0.000 1.883 16 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 16 A C 2.404 179.964 177.584 -0.040 0.000 1.186 16 A CA 2.513 54.521 52.037 -0.048 0.000 0.624 16 A CB -1.239 17.735 19.000 -0.044 0.000 0.822 16 A HN 0.534 nan 8.150 nan 0.000 0.444 17 T N -3.113 111.394 114.554 -0.079 0.000 2.904 17 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 17 T C 1.838 176.380 174.700 -0.264 0.000 1.059 17 T CA 1.265 63.315 62.100 -0.084 0.000 1.137 17 T CB -0.270 68.482 68.868 -0.194 0.000 0.879 17 T HN 0.262 nan 8.240 nan 0.000 0.467 18 R N 1.508 121.878 120.500 -0.215 0.000 2.241 18 R HA 0.091 4.431 4.340 -0.000 0.000 0.224 18 R C 1.908 178.091 176.300 -0.195 0.000 1.101 18 R CA 0.871 56.839 56.100 -0.220 0.000 0.995 18 R CB -0.736 29.497 30.300 -0.113 0.000 0.870 18 R HN 0.637 nan 8.270 nan 0.000 0.463 19 V N -4.329 115.505 119.914 -0.134 0.000 2.915 19 V HA 0.258 4.378 4.120 -0.000 0.000 0.364 19 V C -0.492 175.658 176.094 0.094 0.000 1.354 19 V CA -0.874 61.447 62.300 0.035 0.000 1.213 19 V CB -0.923 30.919 31.823 0.031 0.000 1.268 19 V HN 0.358 nan 8.190 nan 0.000 0.557 20 Y N -0.280 120.012 120.300 -0.013 0.000 3.875 20 Y HA -0.241 4.309 4.550 -0.000 0.000 0.216 20 Y C 1.170 177.009 175.900 -0.102 0.000 1.148 20 Y CA 0.803 58.781 58.100 -0.203 0.000 1.629 20 Y CB -1.686 36.529 38.460 -0.408 0.000 1.506 20 Y HN 0.440 nan 8.280 nan 0.000 0.629 21 K N 1.151 121.617 120.400 0.108 0.000 2.518 21 K HA -0.073 4.247 4.320 -0.000 0.000 0.276 21 K C 1.364 178.067 176.600 0.172 0.000 0.974 21 K CA 0.253 56.599 56.287 0.098 0.000 0.986 21 K CB 0.576 33.107 32.500 0.052 0.000 0.901 21 K HN 0.575 nan 8.250 nan 0.000 0.497 22 E N 1.096 121.371 120.200 0.125 0.000 2.014 22 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 22 E C 0.730 177.408 176.600 0.130 0.000 0.980 22 E CA 0.670 57.178 56.400 0.180 0.000 0.807 22 E CB 0.271 30.060 29.700 0.148 0.000 0.770 22 E HN 0.551 nan 8.360 nan 0.000 0.451 23 S N -1.383 114.325 115.700 0.015 0.000 2.590 23 S HA 0.374 4.843 4.470 -0.000 0.000 0.282 23 S C -0.519 174.002 174.600 -0.133 0.000 1.136 23 S CA 0.152 58.242 58.200 -0.183 0.000 1.030 23 S CB 1.565 64.624 63.200 -0.234 0.000 1.195 23 S HN 0.222 nan 8.310 nan 0.000 0.506 24 T N 1.139 115.585 114.554 -0.180 0.000 3.714 24 T HA 0.236 4.586 4.350 -0.000 0.000 0.443 24 T C -2.452 172.185 174.700 -0.105 0.000 1.427 24 T CA -0.656 61.376 62.100 -0.113 0.000 1.098 24 T CB 0.082 68.901 68.868 -0.082 0.000 1.430 24 T HN 0.550 nan 8.240 nan 0.000 0.447 25 D N 1.704 122.057 120.400 -0.080 0.000 2.340 25 D HA 0.693 5.333 4.640 -0.000 0.000 0.251 25 D C -0.084 176.260 176.300 0.074 0.000 1.080 25 D CA -0.006 53.981 54.000 -0.022 0.000 0.971 25 D CB 1.850 42.559 40.800 -0.153 0.000 1.137 25 D HN 0.746 nan 8.370 nan 0.000 0.475 26 V N -0.259 119.802 119.914 0.246 0.000 2.851 26 V HA 0.320 4.440 4.120 -0.000 0.000 0.290 26 V C -3.011 173.172 176.094 0.147 0.000 1.330 26 V CA -1.825 60.587 62.300 0.187 0.000 0.944 26 V CB 2.225 34.058 31.823 0.017 0.000 1.090 26 V HN 0.277 nan 8.190 nan 0.000 0.436 27 P HA 0.169 nan 4.420 nan 0.000 0.259 27 P C 0.038 177.157 177.300 -0.302 0.000 1.163 27 P CA 1.110 63.906 63.100 -0.507 0.000 0.760 27 P CB 0.380 31.920 31.700 -0.268 0.000 0.762 28 A N 3.636 126.255 122.820 -0.335 0.000 2.407 28 A HA 0.541 4.861 4.320 -0.000 0.000 0.248 28 A C 0.279 177.798 177.584 -0.109 0.000 1.082 28 A CA 0.459 52.401 52.037 -0.159 0.000 0.785 28 A CB -0.066 18.867 19.000 -0.110 0.000 1.020 28 A HN 0.597 nan 8.150 nan 0.000 0.489 29 S N 1.505 117.169 115.700 -0.061 0.000 2.560 29 S HA 0.407 4.877 4.470 -0.000 0.000 0.283 29 S C 0.502 175.113 174.600 0.018 0.000 1.141 29 S CA -0.891 57.300 58.200 -0.016 0.000 0.902 29 S CB 1.054 64.251 63.200 -0.005 0.000 1.104 29 S HN 0.648 nan 8.310 nan 0.000 0.454 30 R N 0.960 121.491 120.500 0.052 0.000 2.115 30 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 30 R C 1.772 178.152 176.300 0.134 0.000 1.133 30 R CA 2.052 58.197 56.100 0.076 0.000 0.935 30 R CB -1.288 29.055 30.300 0.072 0.000 0.853 30 R HN 0.728 nan 8.270 nan 0.000 0.433 31 F N 2.047 121.978 119.950 -0.032 0.000 2.115 31 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 31 F C 2.186 177.953 175.800 -0.056 0.000 1.092 31 F CA 1.596 59.575 58.000 -0.035 0.000 1.245 31 F CB -0.409 38.573 39.000 -0.029 0.000 0.995 31 F HN -0.033 nan 8.300 nan 0.000 0.481 32 K N -0.077 120.262 120.400 -0.101 0.000 2.026 32 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 32 K C 2.190 178.650 176.600 -0.234 0.000 1.048 32 K CA 1.631 57.763 56.287 -0.260 0.000 0.929 32 K CB -0.349 32.036 32.500 -0.193 0.000 0.713 32 K HN 0.375 nan 8.250 nan 0.000 0.439 33 E N 0.610 120.711 120.200 -0.164 0.000 2.085 33 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 33 E C 1.704 178.212 176.600 -0.152 0.000 0.994 33 E CA 1.120 57.381 56.400 -0.233 0.000 0.801 33 E CB 0.207 29.866 29.700 -0.069 0.000 0.743 33 E HN 0.183 nan 8.360 nan 0.000 0.453 34 E N 0.529 120.718 120.200 -0.018 0.000 2.085 34 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 34 E C 2.221 178.820 176.600 -0.001 0.000 0.994 34 E CA 1.066 57.496 56.400 0.051 0.000 0.801 34 E CB -0.243 29.560 29.700 0.173 0.000 0.743 34 E HN 0.470 nan 8.360 nan 0.000 0.453 35 I N 0.815 121.330 120.570 -0.092 0.000 2.142 35 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 35 I C 2.554 178.603 176.117 -0.114 0.000 1.078 35 I CA 0.835 62.058 61.300 -0.130 0.000 1.343 35 I CB -0.372 37.458 38.000 -0.283 0.000 1.046 35 I HN 0.050 nan 8.210 nan 0.000 0.405 36 L N 0.215 121.314 121.223 -0.208 0.000 2.043 36 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 36 L C 2.810 179.647 176.870 -0.054 0.000 1.075 36 L CA 1.397 56.099 54.840 -0.231 0.000 0.752 36 L CB -0.639 41.053 42.059 -0.611 0.000 0.891 36 L HN 0.231 nan 8.230 nan 0.000 0.432 37 R N -0.030 120.467 120.500 -0.005 0.000 2.094 37 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 37 R C 2.217 178.588 176.300 0.117 0.000 1.137 37 R CA 1.933 58.120 56.100 0.146 0.000 0.943 37 R CB -0.333 30.045 30.300 0.130 0.000 0.850 37 R HN 0.214 nan 8.270 nan 0.000 0.433 38 I N 0.541 121.160 120.570 0.083 0.000 2.252 38 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 38 I C 2.146 178.344 176.117 0.134 0.000 1.102 38 I CA 0.930 62.288 61.300 0.097 0.000 1.385 38 I CB -0.452 37.600 38.000 0.088 0.000 1.064 38 I HN 0.170 nan 8.210 nan 0.000 0.414 39 L N 0.345 121.643 121.223 0.125 0.000 2.013 39 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 39 L C 2.615 179.608 176.870 0.205 0.000 1.073 39 L CA 2.391 57.347 54.840 0.193 0.000 0.753 39 L CB -1.832 40.278 42.059 0.086 0.000 0.890 39 L HN 0.320 nan 8.230 nan 0.000 0.432 40 A N -0.497 122.419 122.820 0.160 0.000 1.825 40 A HA -0.245 4.075 4.320 -0.000 0.000 0.214 40 A C 2.471 180.105 177.584 0.082 0.000 1.206 40 A CA 1.638 53.761 52.037 0.143 0.000 0.609 40 A CB -0.743 18.370 19.000 0.188 0.000 0.851 40 A HN 0.354 nan 8.150 nan 0.000 0.445 41 R N -0.474 120.074 120.500 0.080 0.000 2.165 41 R HA -0.218 4.122 4.340 -0.000 0.000 0.254 41 R C 1.232 177.532 176.300 0.000 0.000 1.153 41 R CA 1.968 58.093 56.100 0.042 0.000 0.971 41 R CB -0.265 30.068 30.300 0.055 0.000 0.878 41 R HN 0.434 nan 8.270 nan 0.000 0.449 42 E N -0.636 119.565 120.200 0.003 0.000 2.511 42 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 42 E C 0.790 177.189 176.600 -0.336 0.000 1.066 42 E CA 0.829 57.157 56.400 -0.119 0.000 0.871 42 E CB 0.114 29.805 29.700 -0.014 0.000 0.863 42 E HN 0.638 nan 8.360 nan 0.000 0.520 43 G N 0.949 109.641 108.800 -0.179 0.000 2.221 43 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 43 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 43 G C 0.453 175.211 174.900 -0.236 0.000 1.041 43 G CA 0.347 45.335 45.100 -0.185 0.000 0.807 43 G HN 0.275 nan 8.290 nan 0.000 0.502 44 F N -0.043 119.917 119.950 0.017 0.000 2.619 44 F HA 0.393 4.920 4.527 -0.000 0.000 0.293 44 F C 1.638 177.415 175.800 -0.038 0.000 1.119 44 F CA 0.559 58.553 58.000 -0.010 0.000 1.445 44 F CB 0.366 39.359 39.000 -0.011 0.000 1.119 44 F HN 0.475 nan 8.300 nan 0.000 0.573 45 I N -4.046 116.617 120.570 0.155 0.000 2.692 45 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 45 I C 0.749 176.933 176.117 0.112 0.000 1.200 45 I CA -0.918 60.445 61.300 0.105 0.000 1.036 45 I CB 2.117 40.184 38.000 0.112 0.000 1.258 45 I HN -0.253 nan 8.210 nan 0.000 0.421 46 K N 3.320 123.788 120.400 0.112 0.000 2.144 46 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 46 K C 0.890 177.560 176.600 0.116 0.000 1.047 46 K CA 1.936 58.285 56.287 0.103 0.000 0.927 46 K CB -0.270 32.304 32.500 0.123 0.000 0.716 46 K HN 1.055 nan 8.250 nan 0.000 0.454 47 G N -0.844 108.082 108.800 0.211 0.000 2.332 47 G HA2 0.213 4.173 3.960 -0.000 0.000 0.265 47 G HA3 0.213 4.173 3.960 -0.000 0.000 0.265 47 G C -1.955 173.201 174.900 0.428 0.000 1.329 47 G CA -0.408 44.836 45.100 0.240 0.000 0.949 47 G HN 0.238 nan 8.290 nan 0.000 0.476 48 Y N -0.857 119.579 120.300 0.227 0.000 2.620 48 Y HA 0.733 5.282 4.550 -0.000 0.000 0.331 48 Y C -1.123 174.899 175.900 0.203 0.000 1.173 48 Y CA -0.585 57.666 58.100 0.252 0.000 1.076 48 Y CB 0.932 39.460 38.460 0.115 0.000 1.336 48 Y HN 1.036 nan 8.280 nan 0.000 0.459 49 E N 2.474 122.802 120.200 0.213 0.000 2.317 49 E HA 0.576 4.926 4.350 -0.000 0.000 0.270 49 E C -1.394 175.331 176.600 0.209 0.000 0.885 49 E CA -1.396 55.050 56.400 0.076 0.000 0.760 49 E CB 2.312 32.071 29.700 0.098 0.000 1.227 49 E HN 0.742 nan 8.360 nan 0.000 0.434 50 R N 1.242 121.841 120.500 0.165 0.000 2.489 50 R HA 0.344 4.684 4.340 -0.000 0.000 0.287 50 R C -0.479 175.900 176.300 0.133 0.000 1.053 50 R CA -0.113 56.087 56.100 0.167 0.000 1.036 50 R CB 0.827 31.204 30.300 0.128 0.000 0.966 50 R HN 0.355 nan 8.270 nan 0.000 0.432 51 V N 2.053 122.054 119.914 0.146 0.000 3.130 51 V HA 0.239 4.359 4.120 -0.000 0.000 0.310 51 V C -0.898 175.290 176.094 0.156 0.000 1.158 51 V CA -0.993 61.386 62.300 0.131 0.000 1.029 51 V CB 2.685 34.580 31.823 0.120 0.000 1.057 51 V HN 0.655 nan 8.190 nan 0.000 0.436 52 D N 0.804 121.278 120.400 0.123 0.000 2.278 52 D HA 0.674 5.314 4.640 -0.000 0.000 0.245 52 D C -1.049 175.316 176.300 0.109 0.000 1.052 52 D CA -0.018 54.065 54.000 0.139 0.000 0.834 52 D CB 2.024 42.878 40.800 0.090 0.000 1.194 52 D HN 0.293 nan 8.370 nan 0.000 0.481 53 V N 2.693 122.698 119.914 0.151 0.000 2.525 53 V HA 0.211 4.330 4.120 -0.000 0.000 0.299 53 V C 0.081 176.207 176.094 0.054 0.000 1.034 53 V CA -0.787 61.510 62.300 -0.006 0.000 0.863 53 V CB 1.730 33.352 31.823 -0.336 0.000 0.999 53 V HN 0.785 nan 8.190 nan 0.000 0.423 54 D N 3.968 124.379 120.400 0.018 0.000 2.955 54 D HA -0.201 4.439 4.640 -0.000 0.000 0.226 54 D C 1.233 177.569 176.300 0.061 0.000 1.178 54 D CA 2.369 56.388 54.000 0.032 0.000 0.808 54 D CB -0.996 39.820 40.800 0.026 0.000 1.099 54 D HN 1.528 nan 8.370 nan 0.000 0.421 55 G N -1.550 107.292 108.800 0.071 0.000 2.258 55 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.233 55 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.233 55 G C 0.236 175.186 174.900 0.084 0.000 1.006 55 G CA 0.446 45.586 45.100 0.066 0.000 0.620 55 G HN 0.546 nan 8.290 nan 0.000 0.511 56 K N 1.759 122.242 120.400 0.138 0.000 2.156 56 K HA 0.622 4.942 4.320 -0.000 0.000 0.254 56 K C -2.412 174.280 176.600 0.153 0.000 0.950 56 K CA -2.267 54.087 56.287 0.111 0.000 0.849 56 K CB 1.900 34.448 32.500 0.081 0.000 1.100 56 K HN 0.079 nan 8.250 nan 0.000 0.434 57 P HA 0.010 nan 4.420 nan 0.000 0.267 57 P C -1.115 176.019 177.300 -0.276 0.000 1.209 57 P CA 0.314 63.394 63.100 -0.033 0.000 0.763 57 P CB 0.356 32.023 31.700 -0.054 0.000 0.816 58 Y N 1.687 121.998 120.300 0.018 0.000 2.857 58 Y HA 0.576 5.126 4.550 -0.000 0.000 0.318 58 Y C 0.253 176.169 175.900 0.028 0.000 1.313 58 Y CA -0.982 57.123 58.100 0.009 0.000 1.117 58 Y CB 1.399 39.858 38.460 -0.002 0.000 1.344 58 Y HN 0.087 nan 8.280 nan 0.000 0.525 59 L N 2.262 123.605 121.223 0.200 0.000 2.518 59 L HA 0.435 4.775 4.340 -0.000 0.000 0.262 59 L C -0.799 176.140 176.870 0.116 0.000 0.982 59 L CA -0.638 54.294 54.840 0.153 0.000 0.873 59 L CB 1.282 43.367 42.059 0.044 0.000 1.198 59 L HN 0.457 nan 8.230 nan 0.000 0.427 60 R N 2.010 122.570 120.500 0.099 0.000 2.449 60 R HA 0.314 4.654 4.340 -0.000 0.000 0.296 60 R C -0.670 175.562 176.300 -0.114 0.000 1.047 60 R CA -0.232 55.816 56.100 -0.087 0.000 1.018 60 R CB 1.535 31.722 30.300 -0.189 0.000 0.962 60 R HN 0.233 nan 8.270 nan 0.000 0.428 61 V N 5.626 125.421 119.914 -0.198 0.000 2.384 61 V HA 0.183 4.303 4.120 -0.000 0.000 0.287 61 V C -0.721 175.235 176.094 -0.230 0.000 1.020 61 V CA -0.743 61.504 62.300 -0.090 0.000 0.850 61 V CB 1.077 32.874 31.823 -0.044 0.000 0.987 61 V HN 0.561 nan 8.190 nan 0.000 0.436 62 Y N 5.326 125.680 120.300 0.089 0.000 2.504 62 Y HA 0.355 4.905 4.550 -0.000 0.000 0.351 62 Y C 0.399 176.327 175.900 0.046 0.000 0.988 62 Y CA -0.779 57.363 58.100 0.071 0.000 1.239 62 Y CB 0.391 38.891 38.460 0.067 0.000 1.128 62 Y HN 0.355 nan 8.280 nan 0.000 0.525 63 L N 3.425 124.713 121.223 0.108 0.000 2.472 63 L HA 0.257 4.597 4.340 -0.000 0.000 0.260 63 L C 0.147 176.986 176.870 -0.052 0.000 1.209 63 L CA -0.382 54.436 54.840 -0.037 0.000 0.817 63 L CB 0.414 42.398 42.059 -0.125 0.000 1.106 63 L HN 0.563 nan 8.230 nan 0.000 0.479 64 K N 0.905 121.110 120.400 -0.326 0.000 2.507 64 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 64 K C -1.774 174.568 176.600 -0.430 0.000 0.943 64 K CA -0.499 55.677 56.287 -0.184 0.000 0.794 64 K CB 1.468 33.946 32.500 -0.037 0.000 1.188 64 K HN 0.343 nan 8.250 nan 0.000 0.428 65 Y N 0.507 120.861 120.300 0.089 0.000 2.602 65 Y HA 0.503 5.053 4.550 -0.000 0.000 0.342 65 Y C 1.004 176.957 175.900 0.089 0.000 1.029 65 Y CA -0.668 57.493 58.100 0.102 0.000 1.080 65 Y CB 1.539 40.111 38.460 0.186 0.000 1.284 65 Y HN 0.735 nan 8.280 nan 0.000 0.485 66 G N 0.830 109.786 108.800 0.259 0.000 2.486 66 G HA2 0.423 4.383 3.960 -0.000 0.000 0.272 66 G HA3 0.423 4.383 3.960 -0.000 0.000 0.272 66 G C -2.473 172.518 174.900 0.152 0.000 1.426 66 G CA -0.994 44.207 45.100 0.169 0.000 1.058 66 G HN 0.434 nan 8.290 nan 0.000 0.531 67 P HA 0.306 nan 4.420 nan 0.000 0.284 67 P C -0.370 176.953 177.300 0.038 0.000 1.287 67 P CA -0.819 62.320 63.100 0.065 0.000 0.824 67 P CB 1.344 33.074 31.700 0.050 0.000 1.180 68 R N 0.372 120.874 120.500 0.004 0.000 2.827 68 R HA 0.134 4.474 4.340 -0.000 0.000 0.269 68 R C 0.414 176.709 176.300 -0.008 0.000 1.048 68 R CA 0.341 56.424 56.100 -0.029 0.000 1.173 68 R CB 0.406 30.682 30.300 -0.040 0.000 1.070 68 R HN 0.464 nan 8.270 nan 0.000 0.498 69 R N 0.620 121.109 120.500 -0.017 0.000 3.084 69 R HA 0.313 4.653 4.340 -0.000 0.000 0.234 69 R C -0.662 175.635 176.300 -0.004 0.000 1.433 69 R CA -1.051 55.049 56.100 0.000 0.000 1.053 69 R CB 0.868 31.176 30.300 0.013 0.000 1.449 69 R HN 0.528 nan 8.270 nan 0.000 0.505 70 Q N 0.034 119.837 119.800 0.004 0.000 2.193 70 Q HA 0.383 4.723 4.340 -0.000 0.000 0.246 70 Q C 0.570 176.572 176.000 0.002 0.000 0.959 70 Q CA 0.073 55.877 55.803 0.002 0.000 0.904 70 Q CB 1.469 30.211 28.738 0.007 0.000 1.238 70 Q HN 0.815 nan 8.270 nan 0.000 0.469 71 G N 1.920 110.720 108.800 0.000 0.000 2.564 71 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 71 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 71 G C -2.064 172.834 174.900 -0.003 0.000 1.242 71 G CA -0.296 44.804 45.100 0.000 0.000 0.951 71 G HN 0.597 nan 8.290 nan 0.000 0.564 72 P HA 0.350 nan 4.420 nan 0.000 0.272 72 P C -0.089 177.209 177.300 -0.003 0.000 1.230 72 P CA 0.950 64.049 63.100 -0.002 0.000 0.788 72 P CB 0.534 32.235 31.700 0.003 0.000 0.949 73 D N 1.777 122.172 120.400 -0.010 0.000 3.400 73 D HA -0.130 4.510 4.640 -0.000 0.000 0.226 73 D C -1.382 174.904 176.300 -0.024 0.000 1.152 73 D CA 0.102 54.093 54.000 -0.015 0.000 1.008 73 D CB -0.465 40.338 40.800 0.005 0.000 0.866 73 D HN 0.303 nan 8.370 nan 0.000 0.402 74 P HA -0.049 nan 4.420 nan 0.000 0.245 74 P C 0.314 177.556 177.300 -0.098 0.000 1.212 74 P CA -0.036 63.030 63.100 -0.057 0.000 0.774 74 P CB 0.195 31.857 31.700 -0.063 0.000 0.999 75 R N 1.536 121.952 120.500 -0.139 0.000 2.494 75 R HA 0.036 4.376 4.340 -0.000 0.000 0.291 75 R C -1.950 174.279 176.300 -0.117 0.000 0.953 75 R CA -1.020 54.918 56.100 -0.270 0.000 1.098 75 R CB -0.806 29.348 30.300 -0.243 0.000 0.911 75 R HN 0.201 nan 8.270 nan 0.000 0.407 76 P HA -0.149 nan 4.420 nan 0.000 0.269 76 P C -0.476 176.962 177.300 0.230 0.000 1.205 76 P CA 0.187 63.335 63.100 0.080 0.000 0.780 76 P CB 0.485 32.267 31.700 0.136 0.000 0.858 77 E N 1.547 121.863 120.200 0.193 0.000 2.366 77 E HA 0.022 4.372 4.350 -0.000 0.000 0.266 77 E C -0.208 176.483 176.600 0.152 0.000 1.051 77 E CA -0.564 55.941 56.400 0.176 0.000 0.884 77 E CB 0.431 30.229 29.700 0.163 0.000 1.006 77 E HN 0.297 nan 8.360 nan 0.000 0.417 78 Q N 2.095 121.898 119.800 0.005 0.000 2.340 78 Q HA 0.060 4.400 4.340 -0.000 0.000 0.249 78 Q C 0.564 176.330 176.000 -0.390 0.000 0.957 78 Q CA -0.017 55.691 55.803 -0.157 0.000 0.882 78 Q CB 1.828 30.412 28.738 -0.257 0.000 1.235 78 Q HN 0.495 nan 8.270 nan 0.000 0.439 79 V N 1.928 121.702 119.914 -0.233 0.000 2.825 79 V HA 0.026 4.146 4.120 -0.000 0.000 0.246 79 V C 0.954 177.051 176.094 0.004 0.000 1.068 79 V CA 0.811 63.071 62.300 -0.067 0.000 1.088 79 V CB 0.297 32.133 31.823 0.022 0.000 0.733 79 V HN 0.582 nan 8.190 nan 0.000 0.468 80 I N 0.641 121.130 120.570 -0.136 0.000 2.317 80 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 80 I C 1.065 177.065 176.117 -0.194 0.000 1.119 80 I CA -0.168 61.049 61.300 -0.137 0.000 1.228 80 I CB 0.414 38.275 38.000 -0.233 0.000 1.476 80 I HN 0.355 nan 8.210 nan 0.000 0.514 81 H N 2.039 121.106 119.070 -0.005 0.000 2.457 81 H HA -0.033 4.523 4.556 -0.000 0.000 0.294 81 H C 0.470 175.636 175.328 -0.269 0.000 1.064 81 H CA 0.988 57.029 56.048 -0.011 0.000 1.330 81 H CB -0.130 29.787 29.762 0.258 0.000 1.395 81 H HN 0.613 nan 8.280 nan 0.000 0.541 82 H N -1.419 117.314 119.070 -0.560 0.000 3.085 82 H HA 0.463 5.019 4.556 -0.000 0.000 0.356 82 H C -1.769 173.111 175.328 -0.747 0.000 1.178 82 H CA -1.040 54.463 56.048 -0.908 0.000 1.214 82 H CB 1.734 30.239 29.762 -2.095 0.000 1.881 82 H HN 0.114 nan 8.280 nan 0.000 0.538 83 I N 4.713 124.906 120.570 -0.628 0.000 2.667 83 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 83 I C -2.123 173.707 176.117 -0.478 0.000 1.267 83 I CA -0.461 60.589 61.300 -0.417 0.000 1.055 83 I CB 1.264 39.050 38.000 -0.357 0.000 1.294 83 I HN 0.684 nan 8.210 nan 0.000 0.429 84 R N 7.119 127.433 120.500 -0.310 0.000 2.566 84 R HA 0.480 4.819 4.340 -0.000 0.000 0.271 84 R C -1.251 174.977 176.300 -0.120 0.000 1.071 84 R CA -0.761 55.192 56.100 -0.245 0.000 0.915 84 R CB 2.506 32.641 30.300 -0.276 0.000 1.228 84 R HN 0.738 nan 8.270 nan 0.000 0.449 85 R N 3.137 123.569 120.500 -0.114 0.000 2.694 85 R HA 0.222 4.562 4.340 -0.000 0.000 0.268 85 R C 0.715 176.984 176.300 -0.051 0.000 1.061 85 R CA 0.294 56.346 56.100 -0.080 0.000 1.133 85 R CB 0.744 30.996 30.300 -0.079 0.000 1.020 85 R HN 0.583 nan 8.270 nan 0.000 0.475 86 I N -0.591 119.955 120.570 -0.040 0.000 3.674 86 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 86 I C 0.822 176.908 176.117 -0.052 0.000 1.134 86 I CA 0.043 61.325 61.300 -0.030 0.000 1.519 86 I CB -0.034 37.959 38.000 -0.012 0.000 1.598 86 I HN 0.433 nan 8.210 nan 0.000 0.442 87 S N 1.966 117.627 115.700 -0.065 0.000 2.562 87 S HA 0.265 4.735 4.470 -0.000 0.000 0.281 87 S C -0.551 174.007 174.600 -0.070 0.000 1.333 87 S CA 0.140 58.278 58.200 -0.103 0.000 1.052 87 S CB 0.076 63.195 63.200 -0.135 0.000 0.884 87 S HN 0.166 nan 8.310 nan 0.000 0.506 88 K N 3.451 123.808 120.400 -0.072 0.000 2.556 88 K HA 0.466 4.786 4.320 -0.000 0.000 0.274 88 K C -2.958 173.616 176.600 -0.042 0.000 0.966 88 K CA -2.133 54.126 56.287 -0.046 0.000 0.865 88 K CB 1.635 34.109 32.500 -0.042 0.000 1.444 88 K HN 0.358 nan 8.250 nan 0.000 0.433 89 P HA -0.078 nan 4.420 nan 0.000 0.268 89 P C 0.444 177.735 177.300 -0.015 0.000 1.208 89 P CA 0.695 63.788 63.100 -0.013 0.000 0.777 89 P CB 0.288 31.986 31.700 -0.003 0.000 0.875 90 G N 1.461 110.257 108.800 -0.007 0.000 2.305 90 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 90 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 90 G C 0.404 175.296 174.900 -0.014 0.000 1.036 90 G CA 0.185 45.281 45.100 -0.006 0.000 0.887 90 G HN 0.710 nan 8.290 nan 0.000 0.505 91 R N -1.619 118.865 120.500 -0.027 0.000 2.189 91 R HA 0.043 4.383 4.340 -0.000 0.000 0.157 91 R C 0.215 176.463 176.300 -0.087 0.000 1.101 91 R CA -0.569 55.506 56.100 -0.042 0.000 0.700 91 R CB -0.660 29.619 30.300 -0.034 0.000 1.317 91 R HN 0.350 nan 8.270 nan 0.000 0.397 92 R N -0.376 120.051 120.500 -0.122 0.000 2.594 92 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 92 R C -0.206 175.853 176.300 -0.401 0.000 1.074 92 R CA 0.076 56.000 56.100 -0.293 0.000 1.105 92 R CB 0.897 31.005 30.300 -0.320 0.000 1.008 92 R HN 0.043 nan 8.270 nan 0.000 0.472 93 V N 5.219 124.809 119.914 -0.539 0.000 2.419 93 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 93 V C -1.234 174.612 176.094 -0.414 0.000 1.017 93 V CA -0.637 61.442 62.300 -0.369 0.000 0.844 93 V CB 0.814 32.539 31.823 -0.165 0.000 1.011 93 V HN 0.636 nan 8.190 nan 0.000 0.429 94 Y N 3.816 124.126 120.300 0.016 0.000 2.446 94 Y HA 0.807 5.357 4.550 -0.000 0.000 0.338 94 Y C 0.153 176.062 175.900 0.015 0.000 1.055 94 Y CA -1.205 56.904 58.100 0.015 0.000 1.101 94 Y CB 2.252 40.717 38.460 0.009 0.000 1.221 94 Y HN 0.479 nan 8.280 nan 0.000 0.460 95 V N -0.841 119.181 119.914 0.180 0.000 2.851 95 V HA 0.898 5.018 4.120 -0.000 0.000 0.307 95 V C -0.125 176.017 176.094 0.080 0.000 1.129 95 V CA -0.982 61.380 62.300 0.104 0.000 0.932 95 V CB 1.276 33.141 31.823 0.071 0.000 1.024 95 V HN 0.943 nan 8.190 nan 0.000 0.426 96 G N 1.084 109.919 108.800 0.057 0.000 2.527 96 G HA2 0.397 4.357 3.960 -0.000 0.000 0.248 96 G HA3 0.397 4.357 3.960 -0.000 0.000 0.248 96 G C 0.828 175.749 174.900 0.036 0.000 1.231 96 G CA 0.137 45.261 45.100 0.039 0.000 0.838 96 G HN 1.566 nan 8.290 nan 0.000 0.570 97 V N 1.054 120.985 119.914 0.029 0.000 2.660 97 V HA -0.179 3.941 4.120 -0.000 0.000 0.257 97 V C 2.439 178.548 176.094 0.024 0.000 1.088 97 V CA 2.477 64.794 62.300 0.028 0.000 1.106 97 V CB -0.464 31.372 31.823 0.022 0.000 0.686 97 V HN 0.811 nan 8.190 nan 0.000 0.481 98 K N -0.334 120.079 120.400 0.022 0.000 2.366 98 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 98 K C 1.483 178.095 176.600 0.021 0.000 1.044 98 K CA 1.184 57.483 56.287 0.019 0.000 0.973 98 K CB 0.000 32.510 32.500 0.016 0.000 0.767 98 K HN 0.579 nan 8.250 nan 0.000 0.475 99 E N 0.788 121.004 120.200 0.026 0.000 2.476 99 E HA 0.138 4.488 4.350 -0.000 0.000 0.196 99 E C -0.264 176.355 176.600 0.032 0.000 1.029 99 E CA -0.222 56.195 56.400 0.028 0.000 0.896 99 E CB 0.345 30.065 29.700 0.034 0.000 1.012 99 E HN 0.207 nan 8.360 nan 0.000 0.475 100 I N 4.847 125.436 120.570 0.033 0.000 2.581 100 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 100 I C -1.677 174.458 176.117 0.031 0.000 1.129 100 I CA -1.568 59.754 61.300 0.036 0.000 1.397 100 I CB 0.054 38.077 38.000 0.038 0.000 1.399 100 I HN -0.103 nan 8.210 nan 0.000 0.537 101 P HA 0.073 nan 4.420 nan 0.000 0.270 101 P C -0.669 176.648 177.300 0.028 0.000 1.223 101 P CA -0.318 62.799 63.100 0.028 0.000 0.785 101 P CB 0.648 32.368 31.700 0.033 0.000 0.923 102 R N 0.963 121.473 120.500 0.017 0.000 2.423 102 R HA 0.314 4.654 4.340 -0.000 0.000 0.293 102 R C -0.539 175.761 176.300 0.000 0.000 1.196 102 R CA -0.766 55.340 56.100 0.011 0.000 1.262 102 R CB 0.482 30.780 30.300 -0.002 0.000 1.116 102 R HN 0.283 nan 8.270 nan 0.000 0.566 103 V N 4.411 124.342 119.914 0.027 0.000 2.539 103 V HA -0.111 4.009 4.120 -0.000 0.000 0.300 103 V C 1.198 177.256 176.094 -0.060 0.000 1.019 103 V CA 0.378 62.695 62.300 0.029 0.000 1.160 103 V CB -0.021 31.878 31.823 0.126 0.000 0.901 103 V HN 0.810 nan 8.190 nan 0.000 0.481 104 R N 3.690 124.063 120.500 -0.211 0.000 3.188 104 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 104 R C 0.858 177.039 176.300 -0.199 0.000 0.918 104 R CA 0.576 56.463 56.100 -0.355 0.000 0.629 104 R CB -1.092 28.877 30.300 -0.552 0.000 1.087 104 R HN 0.799 nan 8.270 nan 0.000 0.462 105 R N -0.917 119.501 120.500 -0.136 0.000 3.484 105 R HA -0.306 4.034 4.340 -0.000 0.000 0.260 105 R C 1.328 177.593 176.300 -0.059 0.000 1.053 105 R CA 2.101 58.148 56.100 -0.088 0.000 0.703 105 R CB -1.699 28.542 30.300 -0.098 0.000 1.089 105 R HN 0.991 nan 8.270 nan 0.000 0.459 106 G N -1.754 107.024 108.800 -0.037 0.000 2.336 106 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.233 106 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.233 106 G C 0.842 175.749 174.900 0.010 0.000 1.053 106 G CA 0.153 45.249 45.100 -0.006 0.000 0.625 106 G HN 0.319 nan 8.290 nan 0.000 0.511 107 L N 1.257 122.470 121.223 -0.018 0.000 2.353 107 L HA 0.260 4.600 4.340 -0.000 0.000 0.220 107 L C 1.792 178.726 176.870 0.106 0.000 1.133 107 L CA 1.143 55.989 54.840 0.010 0.000 0.798 107 L CB -0.931 41.100 42.059 -0.047 0.000 0.922 107 L HN 0.539 nan 8.230 nan 0.000 0.445 108 G N 0.073 108.944 108.800 0.119 0.000 3.013 108 G HA2 0.699 4.659 3.960 -0.000 0.000 0.278 108 G HA3 0.699 4.659 3.960 -0.000 0.000 0.278 108 G C -0.861 174.181 174.900 0.236 0.000 1.353 108 G CA -0.518 44.753 45.100 0.284 0.000 1.043 108 G HN 0.085 nan 8.290 nan 0.000 0.523 109 I N -3.622 117.112 120.570 0.272 0.000 3.264 109 I HA 0.924 5.094 4.170 -0.000 0.000 0.315 109 I C -0.615 175.589 176.117 0.145 0.000 1.154 109 I CA -1.579 59.839 61.300 0.196 0.000 0.962 109 I CB 2.354 40.498 38.000 0.240 0.000 1.265 109 I HN 0.786 nan 8.210 nan 0.000 0.463 110 A N 3.338 126.224 122.820 0.110 0.000 2.393 110 A HA 0.808 5.128 4.320 -0.000 0.000 0.306 110 A C -1.006 176.622 177.584 0.074 0.000 1.050 110 A CA -0.578 51.508 52.037 0.082 0.000 0.724 110 A CB 1.314 20.359 19.000 0.074 0.000 1.248 110 A HN 0.664 nan 8.150 nan 0.000 0.424 111 I N 4.033 124.637 120.570 0.057 0.000 2.330 111 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 111 I C -0.585 175.574 176.117 0.070 0.000 1.025 111 I CA -0.510 60.826 61.300 0.060 0.000 1.197 111 I CB 0.938 38.961 38.000 0.038 0.000 1.358 111 I HN 0.428 nan 8.210 nan 0.000 0.467 112 L N 4.008 125.279 121.223 0.080 0.000 2.431 112 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 112 L C 0.452 177.390 176.870 0.114 0.000 1.098 112 L CA -0.182 54.712 54.840 0.090 0.000 0.800 112 L CB 1.505 43.611 42.059 0.078 0.000 1.210 112 L HN 0.500 nan 8.230 nan 0.000 0.465 113 S N 0.410 116.182 115.700 0.120 0.000 2.707 113 S HA 0.617 5.087 4.470 -0.000 0.000 0.312 113 S C -0.355 174.286 174.600 0.070 0.000 1.116 113 S CA -0.446 57.821 58.200 0.112 0.000 1.078 113 S CB 0.730 64.006 63.200 0.125 0.000 0.997 113 S HN 0.814 nan 8.310 nan 0.000 0.477 114 T N 0.922 115.504 114.554 0.047 0.000 2.926 114 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 114 T C 1.374 176.077 174.700 0.005 0.000 1.054 114 T CA -0.082 62.036 62.100 0.029 0.000 1.015 114 T CB 1.076 69.964 68.868 0.034 0.000 1.167 114 T HN 0.667 nan 8.240 nan 0.000 0.526 115 S N -0.252 115.446 115.700 -0.004 0.000 2.469 115 S HA -0.029 4.441 4.470 -0.000 0.000 0.238 115 S C 1.078 175.675 174.600 -0.006 0.000 0.998 115 S CA 0.467 58.659 58.200 -0.014 0.000 0.957 115 S CB -0.617 62.572 63.200 -0.019 0.000 0.764 115 S HN 0.727 nan 8.310 nan 0.000 0.514 116 K N 1.942 122.345 120.400 0.005 0.000 2.827 116 K HA 0.395 4.715 4.320 -0.000 0.000 0.222 116 K C 0.882 177.494 176.600 0.019 0.000 1.114 116 K CA 0.183 56.477 56.287 0.011 0.000 1.206 116 K CB -0.175 32.334 32.500 0.015 0.000 1.035 116 K HN 0.521 nan 8.250 nan 0.000 0.464 117 G N 0.160 108.968 108.800 0.014 0.000 2.741 117 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.222 117 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.222 117 G C -0.519 174.409 174.900 0.046 0.000 1.364 117 G CA -0.886 44.229 45.100 0.026 0.000 0.866 117 G HN 0.064 nan 8.290 nan 0.000 0.555 118 V N 1.344 121.303 119.914 0.074 0.000 2.465 118 V HA 0.718 4.838 4.120 -0.000 0.000 0.279 118 V C 0.828 176.975 176.094 0.089 0.000 1.045 118 V CA 0.566 62.932 62.300 0.109 0.000 0.938 118 V CB 0.547 32.476 31.823 0.177 0.000 0.986 118 V HN 1.292 nan 8.190 nan 0.000 0.467 119 L N 2.020 123.293 121.223 0.084 0.000 2.582 119 L HA 0.732 5.072 4.340 -0.000 0.000 0.257 119 L C -0.007 176.906 176.870 0.073 0.000 0.974 119 L CA -0.886 53.997 54.840 0.072 0.000 0.851 119 L CB 2.008 44.102 42.059 0.058 0.000 1.424 119 L HN 0.611 nan 8.230 nan 0.000 0.412 120 T N -2.491 112.107 114.554 0.073 0.000 2.680 120 T HA 0.039 4.389 4.350 -0.000 0.000 0.314 120 T C 0.971 175.711 174.700 0.067 0.000 1.045 120 T CA 0.595 62.741 62.100 0.078 0.000 1.025 120 T CB 0.477 69.396 68.868 0.085 0.000 1.000 120 T HN 0.912 nan 8.240 nan 0.000 0.535 121 D N 0.909 121.350 120.400 0.067 0.000 2.097 121 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 121 D C 1.993 178.322 176.300 0.048 0.000 0.989 121 D CA 1.105 55.139 54.000 0.057 0.000 0.827 121 D CB -0.355 40.479 40.800 0.056 0.000 0.966 121 D HN 0.646 nan 8.370 nan 0.000 0.456 122 R N 0.796 121.325 120.500 0.048 0.000 2.096 122 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 122 R C 2.526 178.848 176.300 0.035 0.000 1.139 122 R CA 1.624 57.746 56.100 0.038 0.000 0.952 122 R CB -0.360 29.962 30.300 0.037 0.000 0.854 122 R HN 0.433 nan 8.270 nan 0.000 0.436 123 E N 0.547 120.772 120.200 0.040 0.000 2.058 123 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 123 E C 2.112 178.733 176.600 0.036 0.000 0.997 123 E CA 1.261 57.683 56.400 0.038 0.000 0.801 123 E CB -0.163 29.564 29.700 0.044 0.000 0.746 123 E HN 0.375 nan 8.360 nan 0.000 0.450 124 A N 1.303 124.147 122.820 0.041 0.000 1.902 124 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 124 A C 2.108 179.711 177.584 0.032 0.000 1.181 124 A CA 1.591 53.651 52.037 0.038 0.000 0.623 124 A CB -0.436 18.591 19.000 0.045 0.000 0.818 124 A HN 0.056 nan 8.150 nan 0.000 0.443 125 R N -0.381 120.138 120.500 0.031 0.000 2.075 125 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 125 R C 2.337 178.650 176.300 0.021 0.000 1.126 125 R CA 1.747 57.862 56.100 0.025 0.000 0.963 125 R CB -0.214 30.100 30.300 0.024 0.000 0.858 125 R HN 0.616 nan 8.270 nan 0.000 0.435 126 K N 0.260 120.673 120.400 0.022 0.000 2.009 126 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 126 K C 1.588 178.199 176.600 0.017 0.000 1.049 126 K CA 1.223 57.521 56.287 0.018 0.000 0.929 126 K CB -0.019 32.492 32.500 0.019 0.000 0.714 126 K HN 0.153 nan 8.250 nan 0.000 0.440 127 L N 0.968 122.203 121.223 0.020 0.000 2.622 127 L HA 0.011 4.351 4.340 -0.000 0.000 0.233 127 L C 0.889 177.768 176.870 0.016 0.000 1.156 127 L CA 1.411 56.262 54.840 0.018 0.000 0.866 127 L CB -1.401 40.670 42.059 0.021 0.000 0.980 127 L HN 0.658 nan 8.230 nan 0.000 0.448 128 G N 1.397 110.207 108.800 0.017 0.000 2.371 128 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.299 128 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.299 128 G C 0.117 175.026 174.900 0.016 0.000 1.014 128 G CA 0.608 45.717 45.100 0.015 0.000 1.097 128 G HN 0.442 nan 8.290 nan 0.000 0.512 129 V N -2.592 117.334 119.914 0.020 0.000 3.178 129 V HA 1.053 5.173 4.120 -0.000 0.000 0.302 129 V C 0.388 176.499 176.094 0.029 0.000 1.262 129 V CA 0.008 62.320 62.300 0.021 0.000 1.030 129 V CB 1.864 33.698 31.823 0.019 0.000 1.074 129 V HN 1.529 nan 8.190 nan 0.000 0.438 130 G N -0.646 108.173 108.800 0.031 0.000 3.013 130 G HA2 1.004 4.964 3.960 -0.000 0.000 0.278 130 G HA3 1.004 4.964 3.960 -0.000 0.000 0.278 130 G C -0.211 174.723 174.900 0.057 0.000 1.353 130 G CA -0.365 44.763 45.100 0.046 0.000 1.043 130 G HN 1.905 nan 8.290 nan 0.000 0.523 131 G N -1.484 107.370 108.800 0.089 0.000 2.435 131 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 131 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 131 G C -1.327 173.701 174.900 0.214 0.000 1.240 131 G CA -0.584 44.592 45.100 0.126 0.000 0.872 131 G HN 0.684 nan 8.290 nan 0.000 0.480 132 E N -0.006 120.351 120.200 0.262 0.000 2.299 132 E HA 0.247 4.597 4.350 -0.000 0.000 0.272 132 E C -0.103 176.551 176.600 0.089 0.000 1.043 132 E CA -0.361 56.162 56.400 0.205 0.000 0.895 132 E CB 0.675 30.485 29.700 0.184 0.000 1.011 132 E HN 0.367 nan 8.360 nan 0.000 0.432 133 L N 7.474 128.712 121.223 0.025 0.000 2.399 133 L HA 0.136 4.476 4.340 -0.000 0.000 0.257 133 L C 0.866 177.743 176.870 0.011 0.000 1.236 133 L CA -0.270 54.586 54.840 0.027 0.000 1.144 133 L CB -0.123 41.946 42.059 0.016 0.000 1.379 133 L HN 0.820 nan 8.230 nan 0.000 0.414 134 I N 1.351 121.946 120.570 0.042 0.000 2.082 134 I HA -0.346 3.824 4.170 -0.000 0.000 0.221 134 I C 1.482 177.595 176.117 -0.008 0.000 1.010 134 I CA 1.559 62.879 61.300 0.032 0.000 1.322 134 I CB -0.382 37.660 38.000 0.069 0.000 1.044 134 I HN 0.645 nan 8.210 nan 0.000 0.384 135 C N -1.036 118.254 119.300 -0.017 0.000 3.156 135 C HA 0.699 5.159 4.460 -0.000 0.000 0.376 135 C C -0.119 174.868 174.990 -0.006 0.000 2.688 135 C CA -0.556 58.439 59.018 -0.037 0.000 1.735 135 C CB 1.224 28.913 27.740 -0.085 0.000 2.823 135 C HN 0.657 nan 8.230 nan 0.000 0.483 136 E N 0.141 120.332 120.200 -0.015 0.000 2.558 136 E HA 0.458 4.808 4.350 -0.000 0.000 0.345 136 E C -2.039 174.556 176.600 -0.007 0.000 0.928 136 E CA -0.204 56.217 56.400 0.036 0.000 0.774 136 E CB 1.601 31.362 29.700 0.101 0.000 1.462 136 E HN 0.656 nan 8.360 nan 0.000 0.387 137 V N 5.931 125.799 119.914 -0.076 0.000 2.532 137 V HA 0.668 4.788 4.120 -0.000 0.000 0.295 137 V C 0.050 176.091 176.094 -0.088 0.000 1.041 137 V CA -0.238 61.902 62.300 -0.268 0.000 0.926 137 V CB 0.957 32.415 31.823 -0.609 0.000 0.992 137 V HN 0.669 nan 8.190 nan 0.000 0.457 138 W N 0.000 121.224 121.300 -0.127 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.355 57.345 0.017 0.000 1.226 138 W CB 0.000 29.411 29.460 -0.082 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535