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 1hnx_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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 3.253 124.464 121.223 -0.019 0.000 2.404 2 L HA 0.125 4.465 4.340 -0.000 0.000 0.277 2 L C 1.494 178.345 176.870 -0.031 0.000 1.184 2 L CA 0.078 54.901 54.840 -0.028 0.000 1.013 2 L CB 0.366 42.405 42.059 -0.033 0.000 1.318 2 L HN 0.987 nan 8.230 nan 0.000 0.435 3 T N 0.587 115.123 114.554 -0.029 0.000 2.680 3 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 3 T C 0.849 175.526 174.700 -0.038 0.000 1.033 3 T CA 1.824 63.907 62.100 -0.029 0.000 1.152 3 T CB 0.004 68.855 68.868 -0.029 0.000 0.859 3 T HN 0.533 nan 8.240 nan 0.000 0.452 4 D N -0.245 120.123 120.400 -0.052 0.000 2.405 4 D HA 0.325 4.965 4.640 -0.000 0.000 0.264 4 D C -2.164 174.079 176.300 -0.095 0.000 1.240 4 D CA -2.045 51.912 54.000 -0.071 0.000 0.893 4 D CB 1.522 42.275 40.800 -0.078 0.000 1.198 4 D HN 0.078 nan 8.370 nan 0.000 0.514 5 P HA -0.174 nan 4.420 nan 0.000 0.218 5 P C 1.758 178.958 177.300 -0.166 0.000 1.154 5 P CA 0.750 63.782 63.100 -0.113 0.000 0.872 5 P CB 0.409 32.050 31.700 -0.099 0.000 0.790 6 I N -0.870 119.563 120.570 -0.227 0.000 2.252 6 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 6 I C 2.215 178.196 176.117 -0.227 0.000 1.102 6 I CA 1.662 62.777 61.300 -0.309 0.000 1.385 6 I CB -1.917 35.821 38.000 -0.438 0.000 1.064 6 I HN -0.083 nan 8.210 nan 0.000 0.414 7 A N 0.401 123.114 122.820 -0.179 0.000 1.930 7 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 7 A C 2.100 179.604 177.584 -0.134 0.000 1.175 7 A CA 1.929 53.876 52.037 -0.150 0.000 0.627 7 A CB -0.779 18.148 19.000 -0.121 0.000 0.815 7 A HN 0.433 nan 8.150 nan 0.000 0.443 8 D N -0.694 119.634 120.400 -0.120 0.000 2.092 8 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 8 D C 1.975 178.210 176.300 -0.107 0.000 0.994 8 D CA 1.969 55.911 54.000 -0.098 0.000 0.828 8 D CB -0.209 40.543 40.800 -0.080 0.000 0.963 8 D HN 0.417 nan 8.370 nan 0.000 0.450 9 M N -0.281 119.243 119.600 -0.127 0.000 2.065 9 M HA -0.188 4.292 4.480 -0.000 0.000 0.259 9 M C 2.041 178.255 176.300 -0.142 0.000 1.069 9 M CA 1.500 56.722 55.300 -0.130 0.000 1.110 9 M CB -0.185 32.321 32.600 -0.157 0.000 1.328 9 M HN 0.149 nan 8.290 nan 0.000 0.405 10 L N -0.616 120.506 121.223 -0.167 0.000 2.043 10 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 10 L C 2.345 179.113 176.870 -0.171 0.000 1.075 10 L CA 1.882 56.612 54.840 -0.184 0.000 0.752 10 L CB -1.334 40.602 42.059 -0.205 0.000 0.891 10 L HN 0.402 nan 8.230 nan 0.000 0.432 11 T N -0.883 113.582 114.554 -0.148 0.000 2.701 11 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 11 T C 1.990 176.624 174.700 -0.111 0.000 1.040 11 T CA 0.961 62.983 62.100 -0.130 0.000 1.147 11 T CB -0.171 68.632 68.868 -0.109 0.000 0.865 11 T HN 0.267 nan 8.240 nan 0.000 0.426 12 R N 0.582 121.025 120.500 -0.095 0.000 2.133 12 R HA -0.128 4.212 4.340 -0.000 0.000 0.245 12 R C 2.426 178.672 176.300 -0.089 0.000 1.137 12 R CA 1.691 57.744 56.100 -0.078 0.000 0.947 12 R CB -0.876 29.386 30.300 -0.063 0.000 0.865 12 R HN 0.403 nan 8.270 nan 0.000 0.437 13 I N 0.196 120.701 120.570 -0.108 0.000 2.127 13 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 13 I C 2.900 178.932 176.117 -0.142 0.000 1.075 13 I CA 1.408 62.634 61.300 -0.124 0.000 1.334 13 I CB -0.357 37.557 38.000 -0.143 0.000 1.040 13 I HN 0.188 nan 8.210 nan 0.000 0.405 14 R N 0.959 121.365 120.500 -0.157 0.000 2.083 14 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 14 R C 2.178 178.400 176.300 -0.130 0.000 1.137 14 R CA 1.942 57.942 56.100 -0.166 0.000 0.951 14 R CB -0.213 29.981 30.300 -0.177 0.000 0.851 14 R HN 0.403 nan 8.270 nan 0.000 0.434 15 N N 0.338 118.976 118.700 -0.103 0.000 2.120 15 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 15 N C 1.630 177.103 175.510 -0.061 0.000 1.024 15 N CA 1.513 54.518 53.050 -0.074 0.000 0.852 15 N CB -0.368 38.083 38.487 -0.060 0.000 1.003 15 N HN 0.311 nan 8.380 nan 0.000 0.424 16 A N 0.909 123.692 122.820 -0.061 0.000 1.858 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 16 A C 2.379 179.950 177.584 -0.022 0.000 1.190 16 A CA 2.465 54.483 52.037 -0.031 0.000 0.617 16 A CB -1.356 17.625 19.000 -0.031 0.000 0.827 16 A HN 0.509 nan 8.150 nan 0.000 0.443 17 T N -2.364 112.139 114.554 -0.084 0.000 2.822 17 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 17 T C 1.864 176.423 174.700 -0.235 0.000 1.064 17 T CA 1.648 63.663 62.100 -0.142 0.000 1.131 17 T CB -0.306 68.385 68.868 -0.295 0.000 0.858 17 T HN 0.307 nan 8.240 nan 0.000 0.483 18 R N 1.225 121.624 120.500 -0.168 0.000 2.090 18 R HA 0.124 4.464 4.340 -0.000 0.000 0.228 18 R C 2.400 178.678 176.300 -0.036 0.000 1.110 18 R CA 1.086 57.102 56.100 -0.141 0.000 0.973 18 R CB -0.811 29.452 30.300 -0.062 0.000 0.869 18 R HN 0.615 nan 8.270 nan 0.000 0.440 19 V N -3.576 116.355 119.914 0.027 0.000 3.514 19 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 19 V C -0.262 175.985 176.094 0.255 0.000 1.346 19 V CA -0.410 61.984 62.300 0.158 0.000 1.156 19 V CB -1.146 30.724 31.823 0.078 0.000 1.029 19 V HN 0.429 nan 8.190 nan 0.000 0.428 20 Y N -0.838 119.489 120.300 0.046 0.000 4.409 20 Y HA -0.221 4.329 4.550 -0.000 0.000 0.228 20 Y C 1.135 176.983 175.900 -0.087 0.000 1.108 20 Y CA 0.581 58.611 58.100 -0.115 0.000 1.955 20 Y CB -1.816 36.436 38.460 -0.347 0.000 1.615 20 Y HN 0.386 nan 8.280 nan 0.000 0.665 21 K N 1.245 121.730 120.400 0.141 0.000 2.542 21 K HA -0.098 4.222 4.320 -0.000 0.000 0.276 21 K C 1.382 178.075 176.600 0.155 0.000 0.963 21 K CA 0.568 56.913 56.287 0.097 0.000 0.975 21 K CB 0.484 33.016 32.500 0.053 0.000 0.901 21 K HN 0.612 nan 8.250 nan 0.000 0.506 22 E N 0.471 120.728 120.200 0.095 0.000 2.086 22 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 22 E C 0.539 177.178 176.600 0.066 0.000 0.975 22 E CA 0.480 56.963 56.400 0.137 0.000 0.813 22 E CB 0.420 30.183 29.700 0.104 0.000 0.768 22 E HN 0.515 nan 8.360 nan 0.000 0.457 23 S N -1.562 114.105 115.700 -0.056 0.000 2.786 23 S HA 0.543 5.013 4.470 -0.000 0.000 0.302 23 S C -0.864 173.644 174.600 -0.152 0.000 1.080 23 S CA 0.041 58.089 58.200 -0.254 0.000 0.925 23 S CB 1.820 64.801 63.200 -0.364 0.000 1.325 23 S HN 0.162 nan 8.310 nan 0.000 0.576 24 T N 0.981 115.427 114.554 -0.180 0.000 3.353 24 T HA 0.252 4.602 4.350 -0.000 0.000 0.420 24 T C -2.622 172.023 174.700 -0.091 0.000 1.673 24 T CA -0.648 61.388 62.100 -0.107 0.000 1.085 24 T CB 0.207 69.028 68.868 -0.078 0.000 1.616 24 T HN 0.550 nan 8.240 nan 0.000 0.467 25 D N 1.656 122.018 120.400 -0.064 0.000 2.326 25 D HA 0.716 5.356 4.640 -0.000 0.000 0.251 25 D C -0.159 176.188 176.300 0.078 0.000 1.023 25 D CA -0.214 53.786 54.000 0.000 0.000 0.966 25 D CB 2.027 42.767 40.800 -0.100 0.000 1.156 25 D HN 0.791 nan 8.370 nan 0.000 0.494 26 V N -1.109 118.936 119.914 0.218 0.000 2.882 26 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 26 V C -3.084 173.107 176.094 0.161 0.000 1.273 26 V CA -1.979 60.422 62.300 0.168 0.000 0.949 26 V CB 2.421 34.253 31.823 0.015 0.000 1.071 26 V HN 0.217 nan 8.190 nan 0.000 0.432 27 P HA 0.252 nan 4.420 nan 0.000 0.260 27 P C 0.112 177.249 177.300 -0.272 0.000 1.185 27 P CA 0.870 63.704 63.100 -0.442 0.000 0.763 27 P CB 0.482 32.020 31.700 -0.269 0.000 0.776 28 A N 3.876 126.513 122.820 -0.305 0.000 2.511 28 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 28 A C 0.472 177.991 177.584 -0.108 0.000 1.069 28 A CA 0.616 52.563 52.037 -0.150 0.000 0.763 28 A CB -0.326 18.610 19.000 -0.107 0.000 1.001 28 A HN 0.578 nan 8.150 nan 0.000 0.498 29 S N 2.034 117.698 115.700 -0.060 0.000 2.543 29 S HA 0.482 4.952 4.470 -0.000 0.000 0.273 29 S C 0.627 175.241 174.600 0.024 0.000 1.152 29 S CA -0.922 57.269 58.200 -0.016 0.000 0.910 29 S CB 1.256 64.451 63.200 -0.009 0.000 1.105 29 S HN 0.642 nan 8.310 nan 0.000 0.465 30 R N 0.973 121.500 120.500 0.046 0.000 2.122 30 R HA -0.087 4.253 4.340 -0.000 0.000 0.236 30 R C 1.752 178.125 176.300 0.122 0.000 1.129 30 R CA 1.925 58.060 56.100 0.058 0.000 0.925 30 R CB -1.351 28.971 30.300 0.037 0.000 0.850 30 R HN 0.725 nan 8.270 nan 0.000 0.431 31 F N 2.016 121.942 119.950 -0.039 0.000 2.045 31 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 31 F C 2.243 178.003 175.800 -0.066 0.000 1.114 31 F CA 1.742 59.717 58.000 -0.042 0.000 1.207 31 F CB -0.649 38.328 39.000 -0.038 0.000 0.964 31 F HN -0.002 nan 8.300 nan 0.000 0.486 32 K N -0.200 120.254 120.400 0.090 0.000 2.074 32 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 32 K C 2.147 178.685 176.600 -0.103 0.000 1.048 32 K CA 1.869 58.096 56.287 -0.099 0.000 0.926 32 K CB -0.382 32.036 32.500 -0.136 0.000 0.713 32 K HN 0.427 nan 8.250 nan 0.000 0.444 33 E N 0.673 120.823 120.200 -0.082 0.000 2.051 33 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 33 E C 1.812 178.356 176.600 -0.093 0.000 0.991 33 E CA 1.172 57.464 56.400 -0.180 0.000 0.799 33 E CB 0.174 29.842 29.700 -0.053 0.000 0.748 33 E HN 0.168 nan 8.360 nan 0.000 0.449 34 E N 0.714 120.942 120.200 0.046 0.000 2.049 34 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 34 E C 2.267 178.917 176.600 0.084 0.000 1.007 34 E CA 1.362 57.815 56.400 0.088 0.000 0.809 34 E CB -0.434 29.339 29.700 0.122 0.000 0.749 34 E HN 0.462 nan 8.360 nan 0.000 0.450 35 I N 0.795 121.431 120.570 0.110 0.000 2.151 35 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 35 I C 2.573 178.685 176.117 -0.009 0.000 1.080 35 I CA 1.100 62.432 61.300 0.054 0.000 1.339 35 I CB -0.436 37.545 38.000 -0.031 0.000 1.039 35 I HN 0.068 nan 8.210 nan 0.000 0.409 36 L N 0.060 121.219 121.223 -0.106 0.000 2.079 36 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 36 L C 2.754 179.648 176.870 0.039 0.000 1.081 36 L CA 1.308 56.068 54.840 -0.133 0.000 0.752 36 L CB -0.613 41.150 42.059 -0.493 0.000 0.896 36 L HN 0.173 nan 8.230 nan 0.000 0.433 37 R N -0.086 120.461 120.500 0.078 0.000 2.103 37 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 37 R C 2.227 178.617 176.300 0.150 0.000 1.142 37 R CA 1.724 57.940 56.100 0.195 0.000 0.960 37 R CB -0.244 30.153 30.300 0.162 0.000 0.858 37 R HN 0.216 nan 8.270 nan 0.000 0.439 38 I N 0.409 121.050 120.570 0.118 0.000 2.286 38 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 38 I C 2.052 178.268 176.117 0.166 0.000 1.104 38 I CA 0.862 62.238 61.300 0.126 0.000 1.397 38 I CB -0.406 37.662 38.000 0.114 0.000 1.072 38 I HN 0.153 nan 8.210 nan 0.000 0.417 39 L N 0.295 121.610 121.223 0.153 0.000 2.043 39 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 39 L C 2.599 179.613 176.870 0.241 0.000 1.075 39 L CA 2.380 57.347 54.840 0.212 0.000 0.752 39 L CB -1.881 40.243 42.059 0.108 0.000 0.891 39 L HN 0.301 nan 8.230 nan 0.000 0.432 40 A N -0.681 122.256 122.820 0.196 0.000 1.840 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 40 A C 2.503 180.154 177.584 0.113 0.000 1.198 40 A CA 1.360 53.499 52.037 0.171 0.000 0.608 40 A CB -0.580 18.544 19.000 0.206 0.000 0.839 40 A HN 0.318 nan 8.150 nan 0.000 0.443 41 R N -0.333 120.233 120.500 0.110 0.000 2.113 41 R HA -0.193 4.147 4.340 -0.000 0.000 0.244 41 R C 1.468 177.793 176.300 0.042 0.000 1.142 41 R CA 1.852 57.995 56.100 0.071 0.000 0.953 41 R CB -0.263 30.084 30.300 0.077 0.000 0.860 41 R HN 0.406 nan 8.270 nan 0.000 0.438 42 E N -0.598 119.645 120.200 0.071 0.000 2.515 42 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 42 E C 0.832 177.292 176.600 -0.234 0.000 1.071 42 E CA 0.927 57.320 56.400 -0.012 0.000 0.880 42 E CB 0.031 29.828 29.700 0.161 0.000 0.828 42 E HN 0.676 nan 8.360 nan 0.000 0.540 43 G N 0.691 109.418 108.800 -0.121 0.000 2.160 43 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 43 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 43 G C 0.477 175.239 174.900 -0.230 0.000 1.022 43 G CA 0.291 45.293 45.100 -0.163 0.000 0.741 43 G HN 0.282 nan 8.290 nan 0.000 0.508 44 F N 0.205 120.173 119.950 0.031 0.000 2.698 44 F HA 0.407 4.934 4.527 -0.000 0.000 0.295 44 F C 1.705 177.490 175.800 -0.025 0.000 1.124 44 F CA 0.736 58.737 58.000 0.003 0.000 1.426 44 F CB 0.279 39.280 39.000 0.001 0.000 1.120 44 F HN 0.493 nan 8.300 nan 0.000 0.583 45 I N -4.118 116.549 120.570 0.162 0.000 2.994 45 I HA 0.353 4.523 4.170 -0.000 0.000 0.306 45 I C 0.582 176.770 176.117 0.118 0.000 1.195 45 I CA -0.929 60.442 61.300 0.119 0.000 1.001 45 I CB 2.182 40.267 38.000 0.143 0.000 1.244 45 I HN -0.305 nan 8.210 nan 0.000 0.437 46 K N 2.247 122.728 120.400 0.136 0.000 2.283 46 K HA 0.264 4.584 4.320 -0.000 0.000 0.202 46 K C 0.746 177.414 176.600 0.115 0.000 1.048 46 K CA 1.001 57.359 56.287 0.117 0.000 0.948 46 K CB -0.086 32.501 32.500 0.145 0.000 0.742 46 K HN 0.999 nan 8.250 nan 0.000 0.458 47 G N 0.156 109.073 108.800 0.194 0.000 2.315 47 G HA2 0.040 4.000 3.960 -0.000 0.000 0.296 47 G HA3 0.040 4.000 3.960 -0.000 0.000 0.296 47 G C -1.925 173.190 174.900 0.360 0.000 1.289 47 G CA -0.568 44.650 45.100 0.197 0.000 0.996 47 G HN 0.189 nan 8.290 nan 0.000 0.487 48 Y N -1.156 119.263 120.300 0.199 0.000 2.641 48 Y HA 0.787 5.337 4.550 -0.000 0.000 0.333 48 Y C -0.860 175.163 175.900 0.205 0.000 1.174 48 Y CA -0.580 57.687 58.100 0.279 0.000 1.057 48 Y CB 1.032 39.586 38.460 0.156 0.000 1.322 48 Y HN 1.086 nan 8.280 nan 0.000 0.457 49 E N 1.640 121.999 120.200 0.264 0.000 2.343 49 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 49 E C -1.411 175.354 176.600 0.275 0.000 0.895 49 E CA -1.427 55.040 56.400 0.112 0.000 0.767 49 E CB 2.248 32.004 29.700 0.093 0.000 1.248 49 E HN 0.700 nan 8.360 nan 0.000 0.440 50 R N 1.603 122.224 120.500 0.202 0.000 2.291 50 R HA 0.247 4.587 4.340 -0.000 0.000 0.333 50 R C -0.399 175.992 176.300 0.151 0.000 1.082 50 R CA -0.144 56.071 56.100 0.191 0.000 0.948 50 R CB 0.529 30.915 30.300 0.143 0.000 1.009 50 R HN 0.339 nan 8.270 nan 0.000 0.460 51 V N 1.935 121.952 119.914 0.173 0.000 3.234 51 V HA 0.285 4.405 4.120 -0.000 0.000 0.317 51 V C -0.284 175.912 176.094 0.170 0.000 1.147 51 V CA -0.753 61.639 62.300 0.154 0.000 1.037 51 V CB 2.226 34.139 31.823 0.150 0.000 1.148 51 V HN 0.592 nan 8.190 nan 0.000 0.455 52 D N 0.129 120.615 120.400 0.144 0.000 2.389 52 D HA 0.487 5.127 4.640 -0.000 0.000 0.256 52 D C -1.106 175.270 176.300 0.127 0.000 1.239 52 D CA 0.017 54.110 54.000 0.156 0.000 0.925 52 D CB 1.577 42.437 40.800 0.099 0.000 1.145 52 D HN 0.251 nan 8.370 nan 0.000 0.542 53 V N 3.029 123.044 119.914 0.169 0.000 2.407 53 V HA 0.161 4.281 4.120 -0.000 0.000 0.278 53 V C 0.452 176.571 176.094 0.041 0.000 1.037 53 V CA -0.374 61.908 62.300 -0.029 0.000 0.900 53 V CB 1.469 33.039 31.823 -0.422 0.000 0.983 53 V HN 0.750 nan 8.190 nan 0.000 0.459 54 D N 4.600 125.007 120.400 0.011 0.000 2.737 54 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 54 D C 1.209 177.550 176.300 0.069 0.000 1.155 54 D CA 1.927 55.945 54.000 0.030 0.000 0.667 54 D CB -1.016 39.792 40.800 0.014 0.000 1.060 54 D HN 1.324 nan 8.370 nan 0.000 0.427 55 G N -1.155 107.691 108.800 0.078 0.000 2.253 55 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.251 55 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.251 55 G C 0.355 175.310 174.900 0.093 0.000 0.998 55 G CA 0.682 45.827 45.100 0.074 0.000 0.621 55 G HN 0.562 nan 8.290 nan 0.000 0.524 56 K N 1.642 122.136 120.400 0.156 0.000 2.156 56 K HA 0.615 4.935 4.320 -0.000 0.000 0.250 56 K C -2.287 174.397 176.600 0.141 0.000 0.955 56 K CA -2.261 54.098 56.287 0.121 0.000 0.855 56 K CB 1.747 34.316 32.500 0.116 0.000 1.101 56 K HN 0.085 nan 8.250 nan 0.000 0.434 57 P HA 0.032 nan 4.420 nan 0.000 0.267 57 P C -1.151 175.934 177.300 -0.359 0.000 1.205 57 P CA 0.260 63.313 63.100 -0.078 0.000 0.765 57 P CB 0.374 32.019 31.700 -0.090 0.000 0.828 58 Y N 1.256 121.573 120.300 0.028 0.000 2.715 58 Y HA 0.548 5.098 4.550 -0.000 0.000 0.331 58 Y C 0.068 175.997 175.900 0.048 0.000 1.197 58 Y CA -0.978 57.136 58.100 0.023 0.000 1.079 58 Y CB 1.722 40.190 38.460 0.014 0.000 1.298 58 Y HN 0.095 nan 8.280 nan 0.000 0.477 59 L N 2.570 123.921 121.223 0.214 0.000 2.406 59 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 59 L C -0.596 176.376 176.870 0.170 0.000 0.982 59 L CA -0.855 54.095 54.840 0.184 0.000 0.843 59 L CB 1.215 43.305 42.059 0.051 0.000 1.225 59 L HN 0.435 nan 8.230 nan 0.000 0.412 60 R N 1.816 122.429 120.500 0.189 0.000 2.643 60 R HA 0.406 4.746 4.340 -0.000 0.000 0.270 60 R C -0.699 175.632 176.300 0.052 0.000 1.061 60 R CA -0.303 55.819 56.100 0.036 0.000 1.107 60 R CB 1.499 31.806 30.300 0.013 0.000 0.999 60 R HN 0.280 nan 8.270 nan 0.000 0.460 61 V N 4.934 124.771 119.914 -0.129 0.000 2.380 61 V HA 0.181 4.301 4.120 -0.000 0.000 0.286 61 V C -0.853 175.139 176.094 -0.170 0.000 1.015 61 V CA -0.800 61.490 62.300 -0.017 0.000 0.834 61 V CB 0.900 32.715 31.823 -0.013 0.000 1.009 61 V HN 0.564 nan 8.190 nan 0.000 0.428 62 Y N 4.957 125.319 120.300 0.104 0.000 2.674 62 Y HA 0.276 4.826 4.550 -0.000 0.000 0.354 62 Y C 0.389 176.327 175.900 0.065 0.000 1.089 62 Y CA -0.298 57.852 58.100 0.083 0.000 1.444 62 Y CB 0.272 38.776 38.460 0.073 0.000 1.187 62 Y HN 0.420 nan 8.280 nan 0.000 0.523 63 L N 4.126 125.403 121.223 0.089 0.000 2.452 63 L HA 0.209 4.549 4.340 -0.000 0.000 0.267 63 L C 0.095 176.987 176.870 0.037 0.000 1.188 63 L CA -0.245 54.595 54.840 0.001 0.000 0.821 63 L CB 0.461 42.498 42.059 -0.037 0.000 1.102 63 L HN 0.495 nan 8.230 nan 0.000 0.470 64 K N 1.316 121.595 120.400 -0.202 0.000 2.378 64 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 64 K C -1.821 174.593 176.600 -0.310 0.000 0.931 64 K CA -0.572 55.670 56.287 -0.075 0.000 0.794 64 K CB 1.275 33.769 32.500 -0.011 0.000 1.181 64 K HN 0.366 nan 8.250 nan 0.000 0.425 65 Y N 0.042 120.381 120.300 0.065 0.000 2.581 65 Y HA 0.422 4.972 4.550 -0.000 0.000 0.345 65 Y C 0.777 176.722 175.900 0.075 0.000 1.036 65 Y CA -0.797 57.346 58.100 0.072 0.000 1.042 65 Y CB 1.831 40.379 38.460 0.146 0.000 1.289 65 Y HN 0.748 nan 8.280 nan 0.000 0.471 66 G N 1.343 110.287 108.800 0.240 0.000 2.583 66 G HA2 0.405 4.365 3.960 -0.000 0.000 0.275 66 G HA3 0.405 4.365 3.960 -0.000 0.000 0.275 66 G C -2.451 172.539 174.900 0.150 0.000 1.342 66 G CA -0.932 44.263 45.100 0.159 0.000 1.030 66 G HN 0.412 nan 8.290 nan 0.000 0.520 67 P HA 0.265 nan 4.420 nan 0.000 0.282 67 P C -0.239 177.093 177.300 0.054 0.000 1.287 67 P CA -0.789 62.354 63.100 0.072 0.000 0.792 67 P CB 1.118 32.850 31.700 0.054 0.000 1.163 68 R N 0.267 120.780 120.500 0.022 0.000 2.784 68 R HA 0.128 4.468 4.340 -0.000 0.000 0.266 68 R C 0.484 176.787 176.300 0.006 0.000 1.044 68 R CA 0.252 56.348 56.100 -0.006 0.000 1.151 68 R CB 0.392 30.679 30.300 -0.021 0.000 1.037 68 R HN 0.462 nan 8.270 nan 0.000 0.478 69 R N 0.959 121.457 120.500 -0.004 0.000 3.029 69 R HA 0.308 4.648 4.340 -0.000 0.000 0.239 69 R C -0.629 175.671 176.300 0.000 0.000 1.351 69 R CA -1.067 55.038 56.100 0.007 0.000 1.052 69 R CB 0.917 31.228 30.300 0.018 0.000 1.354 69 R HN 0.525 nan 8.270 nan 0.000 0.499 70 Q N 0.094 119.898 119.800 0.007 0.000 2.205 70 Q HA 0.365 4.705 4.340 -0.000 0.000 0.249 70 Q C 0.577 176.579 176.000 0.003 0.000 0.948 70 Q CA 0.099 55.904 55.803 0.004 0.000 0.895 70 Q CB 1.586 30.329 28.738 0.009 0.000 1.249 70 Q HN 0.827 nan 8.270 nan 0.000 0.458 71 G N 2.189 110.989 108.800 0.000 0.000 2.575 71 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.267 71 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.267 71 G C -2.075 172.823 174.900 -0.004 0.000 1.264 71 G CA -0.398 44.702 45.100 -0.000 0.000 0.935 71 G HN 0.591 nan 8.290 nan 0.000 0.568 72 P HA 0.335 nan 4.420 nan 0.000 0.269 72 P C -0.069 177.227 177.300 -0.006 0.000 1.215 72 P CA 1.093 64.190 63.100 -0.004 0.000 0.780 72 P CB 0.564 32.264 31.700 0.000 0.000 0.898 73 D N 2.311 122.703 120.400 -0.014 0.000 3.508 73 D HA -0.120 4.520 4.640 -0.000 0.000 0.232 73 D C -1.429 174.854 176.300 -0.028 0.000 1.131 73 D CA 0.059 54.046 54.000 -0.022 0.000 1.040 73 D CB -0.467 40.331 40.800 -0.004 0.000 0.879 73 D HN 0.312 nan 8.370 nan 0.000 0.407 74 P HA -0.045 nan 4.420 nan 0.000 0.245 74 P C 0.410 177.659 177.300 -0.084 0.000 1.212 74 P CA -0.014 63.055 63.100 -0.053 0.000 0.774 74 P CB 0.196 31.860 31.700 -0.059 0.000 0.999 75 R N 1.451 121.877 120.500 -0.123 0.000 2.537 75 R HA 0.072 4.412 4.340 -0.000 0.000 0.281 75 R C -1.970 174.299 176.300 -0.053 0.000 0.988 75 R CA -1.109 54.859 56.100 -0.220 0.000 1.077 75 R CB -0.633 29.513 30.300 -0.257 0.000 0.932 75 R HN 0.168 nan 8.270 nan 0.000 0.409 76 P HA -0.132 nan 4.420 nan 0.000 0.269 76 P C -0.497 176.957 177.300 0.257 0.000 1.211 76 P CA 0.161 63.358 63.100 0.162 0.000 0.781 76 P CB 0.502 32.362 31.700 0.267 0.000 0.877 77 E N 1.415 121.724 120.200 0.181 0.000 2.349 77 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 77 E C -0.275 176.367 176.600 0.070 0.000 1.088 77 E CA -0.574 55.901 56.400 0.124 0.000 0.899 77 E CB 0.470 30.238 29.700 0.112 0.000 1.044 77 E HN 0.312 nan 8.360 nan 0.000 0.420 78 Q N 1.595 121.310 119.800 -0.142 0.000 2.299 78 Q HA 0.114 4.454 4.340 -0.000 0.000 0.246 78 Q C 0.684 176.441 176.000 -0.404 0.000 0.935 78 Q CA -0.130 55.505 55.803 -0.279 0.000 0.887 78 Q CB 1.925 30.440 28.738 -0.371 0.000 1.223 78 Q HN 0.485 nan 8.270 nan 0.000 0.439 79 V N 1.559 121.352 119.914 -0.202 0.000 2.725 79 V HA 0.008 4.128 4.120 -0.000 0.000 0.247 79 V C 1.021 177.204 176.094 0.149 0.000 1.058 79 V CA 0.987 63.284 62.300 -0.005 0.000 1.080 79 V CB 0.214 32.040 31.823 0.005 0.000 0.713 79 V HN 0.578 nan 8.190 nan 0.000 0.465 80 I N 0.536 121.088 120.570 -0.030 0.000 2.395 80 I HA 0.229 4.399 4.170 -0.000 0.000 0.282 80 I C 0.976 177.038 176.117 -0.092 0.000 1.107 80 I CA -0.258 61.041 61.300 -0.002 0.000 1.210 80 I CB 0.593 38.504 38.000 -0.148 0.000 1.456 80 I HN 0.304 nan 8.210 nan 0.000 0.504 81 H N 1.495 120.553 119.070 -0.021 0.000 2.462 81 H HA 0.022 4.577 4.556 -0.000 0.000 0.292 81 H C 0.477 175.620 175.328 -0.308 0.000 1.049 81 H CA 0.953 56.963 56.048 -0.063 0.000 1.334 81 H CB -0.166 29.681 29.762 0.143 0.000 1.404 81 H HN 0.543 nan 8.280 nan 0.000 0.544 82 H N -1.062 117.681 119.070 -0.545 0.000 2.949 82 H HA 0.573 5.129 4.556 -0.000 0.000 0.356 82 H C -1.432 173.508 175.328 -0.648 0.000 1.212 82 H CA -1.229 54.268 56.048 -0.918 0.000 1.136 82 H CB 1.916 30.297 29.762 -2.301 0.000 1.869 82 H HN 0.073 nan 8.280 nan 0.000 0.556 83 I N 2.383 122.286 120.570 -1.113 0.000 2.786 83 I HA 0.153 4.323 4.170 -0.000 0.000 0.277 83 I C -2.122 173.581 176.117 -0.690 0.000 1.589 83 I CA -0.141 60.731 61.300 -0.714 0.000 1.212 83 I CB 0.086 37.798 38.000 -0.480 0.000 1.607 83 I HN 0.650 nan 8.210 nan 0.000 0.409 84 R N 7.108 127.278 120.500 -0.550 0.000 2.621 84 R HA 0.554 4.894 4.340 -0.000 0.000 0.284 84 R C -0.712 175.470 176.300 -0.197 0.000 0.998 84 R CA -0.811 55.078 56.100 -0.351 0.000 0.895 84 R CB 2.466 32.587 30.300 -0.298 0.000 1.195 84 R HN 0.654 nan 8.270 nan 0.000 0.450 85 R N 2.878 123.280 120.500 -0.164 0.000 2.774 85 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 85 R C 0.565 176.810 176.300 -0.092 0.000 1.068 85 R CA 0.439 56.462 56.100 -0.129 0.000 1.180 85 R CB 0.663 30.890 30.300 -0.122 0.000 1.077 85 R HN 0.641 nan 8.270 nan 0.000 0.513 86 I N -1.072 119.451 120.570 -0.080 0.000 3.493 86 I HA -0.030 4.140 4.170 -0.000 0.000 0.262 86 I C 0.477 176.549 176.117 -0.075 0.000 1.085 86 I CA -0.092 61.173 61.300 -0.059 0.000 1.692 86 I CB -0.068 37.908 38.000 -0.041 0.000 1.712 86 I HN 0.419 nan 8.210 nan 0.000 0.412 87 S N 2.080 117.724 115.700 -0.094 0.000 2.549 87 S HA 0.269 4.739 4.470 -0.000 0.000 0.283 87 S C -0.582 173.957 174.600 -0.102 0.000 1.320 87 S CA 0.183 58.305 58.200 -0.129 0.000 1.058 87 S CB 0.007 63.098 63.200 -0.181 0.000 0.882 87 S HN 0.167 nan 8.310 nan 0.000 0.498 88 K N 3.643 123.988 120.400 -0.092 0.000 2.533 88 K HA 0.518 4.838 4.320 -0.000 0.000 0.272 88 K C -2.910 173.657 176.600 -0.055 0.000 0.985 88 K CA -2.180 54.065 56.287 -0.071 0.000 0.876 88 K CB 1.461 33.924 32.500 -0.062 0.000 1.452 88 K HN 0.339 nan 8.250 nan 0.000 0.439 89 P HA -0.050 nan 4.420 nan 0.000 0.270 89 P C 0.493 177.782 177.300 -0.019 0.000 1.223 89 P CA 0.574 63.662 63.100 -0.021 0.000 0.785 89 P CB 0.310 32.002 31.700 -0.013 0.000 0.923 90 G N 0.729 109.526 108.800 -0.006 0.000 2.187 90 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.261 90 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.261 90 G C 0.486 175.380 174.900 -0.010 0.000 1.000 90 G CA 0.225 45.323 45.100 -0.004 0.000 0.718 90 G HN 0.669 nan 8.290 nan 0.000 0.519 91 R N -1.284 119.204 120.500 -0.021 0.000 2.487 91 R HA 0.141 4.481 4.340 -0.000 0.000 0.159 91 R C 0.127 176.385 176.300 -0.070 0.000 1.227 91 R CA -0.672 55.409 56.100 -0.032 0.000 0.887 91 R CB -0.372 29.909 30.300 -0.032 0.000 1.348 91 R HN 0.277 nan 8.270 nan 0.000 0.623 92 R N -0.270 120.179 120.500 -0.084 0.000 2.543 92 R HA 0.425 4.765 4.340 -0.000 0.000 0.277 92 R C -0.283 175.827 176.300 -0.317 0.000 1.074 92 R CA 0.104 56.069 56.100 -0.225 0.000 1.076 92 R CB 0.867 31.061 30.300 -0.176 0.000 0.993 92 R HN 0.025 nan 8.270 nan 0.000 0.459 93 V N 5.630 125.255 119.914 -0.482 0.000 2.409 93 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 93 V C -1.198 174.636 176.094 -0.433 0.000 1.017 93 V CA -0.678 61.421 62.300 -0.336 0.000 0.841 93 V CB 0.914 32.640 31.823 -0.161 0.000 1.003 93 V HN 0.628 nan 8.190 nan 0.000 0.426 94 Y N 3.714 124.025 120.300 0.018 0.000 2.429 94 Y HA 0.787 5.337 4.550 -0.000 0.000 0.342 94 Y C 0.106 176.016 175.900 0.016 0.000 1.004 94 Y CA -1.192 56.919 58.100 0.018 0.000 1.075 94 Y CB 2.279 40.747 38.460 0.014 0.000 1.214 94 Y HN 0.498 nan 8.280 nan 0.000 0.455 95 V N -0.603 119.412 119.914 0.169 0.000 2.876 95 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 95 V C 0.095 176.237 176.094 0.080 0.000 1.085 95 V CA -0.973 61.387 62.300 0.100 0.000 0.945 95 V CB 1.353 33.216 31.823 0.066 0.000 1.017 95 V HN 0.924 nan 8.190 nan 0.000 0.428 96 G N 0.567 109.401 108.800 0.058 0.000 2.606 96 G HA2 0.384 4.344 3.960 -0.000 0.000 0.252 96 G HA3 0.384 4.344 3.960 -0.000 0.000 0.252 96 G C 0.717 175.639 174.900 0.037 0.000 1.206 96 G CA 0.100 45.224 45.100 0.041 0.000 0.861 96 G HN 1.483 nan 8.290 nan 0.000 0.561 97 V N 0.118 120.050 119.914 0.029 0.000 3.078 97 V HA -0.047 4.073 4.120 -0.000 0.000 0.265 97 V C 2.231 178.340 176.094 0.024 0.000 1.122 97 V CA 1.948 64.264 62.300 0.027 0.000 1.141 97 V CB -0.600 31.236 31.823 0.022 0.000 0.735 97 V HN 0.766 nan 8.190 nan 0.000 0.498 98 K N -0.183 120.230 120.400 0.022 0.000 2.262 98 K HA 0.069 4.389 4.320 -0.000 0.000 0.200 98 K C 1.373 177.986 176.600 0.021 0.000 1.049 98 K CA 0.957 57.256 56.287 0.019 0.000 0.979 98 K CB 0.083 32.592 32.500 0.016 0.000 0.773 98 K HN 0.538 nan 8.250 nan 0.000 0.474 99 E N 1.177 121.393 120.200 0.026 0.000 2.419 99 E HA 0.113 4.463 4.350 -0.000 0.000 0.190 99 E C -0.393 176.225 176.600 0.032 0.000 1.040 99 E CA -0.129 56.288 56.400 0.028 0.000 0.900 99 E CB 0.128 29.848 29.700 0.034 0.000 1.054 99 E HN 0.247 nan 8.360 nan 0.000 0.462 100 I N 4.481 125.070 120.570 0.031 0.000 2.406 100 I HA 0.093 4.263 4.170 -0.000 0.000 0.293 100 I C -1.669 174.467 176.117 0.031 0.000 1.101 100 I CA -1.877 59.444 61.300 0.035 0.000 1.334 100 I CB -0.093 37.928 38.000 0.036 0.000 1.421 100 I HN -0.114 nan 8.210 nan 0.000 0.513 101 P HA 0.028 nan 4.420 nan 0.000 0.269 101 P C -0.561 176.759 177.300 0.033 0.000 1.211 101 P CA -0.201 62.918 63.100 0.031 0.000 0.781 101 P CB 0.730 32.453 31.700 0.038 0.000 0.877 102 R N 1.200 121.713 120.500 0.021 0.000 2.332 102 R HA 0.339 4.679 4.340 -0.000 0.000 0.306 102 R C -0.482 175.821 176.300 0.006 0.000 1.117 102 R CA -0.770 55.339 56.100 0.016 0.000 1.108 102 R CB 0.617 30.917 30.300 0.000 0.000 1.126 102 R HN 0.279 nan 8.270 nan 0.000 0.548 103 V N 4.114 124.050 119.914 0.037 0.000 2.694 103 V HA -0.060 4.060 4.120 -0.000 0.000 0.306 103 V C 1.203 177.255 176.094 -0.070 0.000 1.054 103 V CA 0.106 62.429 62.300 0.039 0.000 1.161 103 V CB 0.442 32.361 31.823 0.161 0.000 0.916 103 V HN 0.805 nan 8.190 nan 0.000 0.490 104 R N 3.270 123.619 120.500 -0.251 0.000 2.955 104 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 104 R C 0.888 177.051 176.300 -0.228 0.000 0.848 104 R CA 0.611 56.456 56.100 -0.425 0.000 0.586 104 R CB -1.171 28.723 30.300 -0.678 0.000 1.098 104 R HN 0.732 nan 8.270 nan 0.000 0.499 105 R N -0.830 119.575 120.500 -0.159 0.000 3.460 105 R HA -0.315 4.025 4.340 -0.000 0.000 0.254 105 R C 1.310 177.569 176.300 -0.068 0.000 1.028 105 R CA 1.944 57.983 56.100 -0.101 0.000 0.688 105 R CB -1.578 28.655 30.300 -0.111 0.000 1.062 105 R HN 0.982 nan 8.270 nan 0.000 0.463 106 G N -1.908 106.865 108.800 -0.045 0.000 2.317 106 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.227 106 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.227 106 G C 0.838 175.742 174.900 0.007 0.000 1.042 106 G CA 0.107 45.200 45.100 -0.011 0.000 0.623 106 G HN 0.291 nan 8.290 nan 0.000 0.509 107 L N 1.417 122.627 121.223 -0.023 0.000 2.265 107 L HA 0.236 4.576 4.340 -0.000 0.000 0.215 107 L C 1.949 178.880 176.870 0.101 0.000 1.117 107 L CA 1.219 56.063 54.840 0.007 0.000 0.782 107 L CB -0.837 41.192 42.059 -0.050 0.000 0.914 107 L HN 0.525 nan 8.230 nan 0.000 0.441 108 G N -0.011 108.858 108.800 0.115 0.000 2.705 108 G HA2 0.675 4.635 3.960 -0.000 0.000 0.299 108 G HA3 0.675 4.635 3.960 -0.000 0.000 0.299 108 G C -0.754 174.296 174.900 0.249 0.000 1.315 108 G CA -0.529 44.746 45.100 0.293 0.000 1.045 108 G HN 0.110 nan 8.290 nan 0.000 0.517 109 I N -3.613 117.131 120.570 0.289 0.000 3.042 109 I HA 0.896 5.066 4.170 -0.000 0.000 0.310 109 I C -0.532 175.676 176.117 0.152 0.000 1.117 109 I CA -1.564 59.859 61.300 0.205 0.000 1.003 109 I CB 2.519 40.666 38.000 0.244 0.000 1.228 109 I HN 0.711 nan 8.210 nan 0.000 0.443 110 A N 4.332 127.220 122.820 0.113 0.000 2.359 110 A HA 0.789 5.109 4.320 -0.000 0.000 0.303 110 A C -0.886 176.739 177.584 0.069 0.000 1.066 110 A CA -0.544 51.542 52.037 0.082 0.000 0.730 110 A CB 1.020 20.068 19.000 0.079 0.000 1.211 110 A HN 0.672 nan 8.150 nan 0.000 0.439 111 I N 3.606 124.206 120.570 0.050 0.000 2.331 111 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 111 I C -0.476 175.681 176.117 0.068 0.000 0.998 111 I CA -0.247 61.090 61.300 0.061 0.000 1.267 111 I CB 1.021 39.051 38.000 0.050 0.000 1.386 111 I HN 0.487 nan 8.210 nan 0.000 0.476 112 L N 4.494 125.762 121.223 0.076 0.000 2.319 112 L HA 0.556 4.896 4.340 -0.000 0.000 0.267 112 L C 0.008 176.930 176.870 0.087 0.000 1.011 112 L CA -0.706 54.181 54.840 0.078 0.000 0.818 112 L CB 1.860 43.958 42.059 0.065 0.000 1.316 112 L HN 0.507 nan 8.230 nan 0.000 0.432 113 S N 0.860 116.613 115.700 0.088 0.000 2.566 113 S HA 0.602 5.072 4.470 -0.000 0.000 0.324 113 S C -0.328 174.289 174.600 0.028 0.000 1.081 113 S CA -0.421 57.802 58.200 0.037 0.000 1.105 113 S CB 0.699 63.908 63.200 0.014 0.000 0.981 113 S HN 0.771 nan 8.310 nan 0.000 0.464 114 T N 0.954 115.512 114.554 0.006 0.000 2.940 114 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 114 T C 1.159 175.850 174.700 -0.016 0.000 1.045 114 T CA -0.166 61.940 62.100 0.011 0.000 1.018 114 T CB 1.104 69.983 68.868 0.018 0.000 1.151 114 T HN 0.696 nan 8.240 nan 0.000 0.529 115 S N -0.729 114.963 115.700 -0.012 0.000 2.660 115 S HA 0.088 4.558 4.470 -0.000 0.000 0.228 115 S C 0.819 175.407 174.600 -0.020 0.000 0.966 115 S CA 0.091 58.277 58.200 -0.023 0.000 0.940 115 S CB -0.604 62.584 63.200 -0.020 0.000 0.773 115 S HN 0.718 nan 8.310 nan 0.000 0.535 116 K N 1.293 121.685 120.400 -0.014 0.000 2.726 116 K HA 0.412 4.732 4.320 -0.000 0.000 0.209 116 K C 0.667 177.260 176.600 -0.012 0.000 1.082 116 K CA 0.131 56.412 56.287 -0.010 0.000 1.081 116 K CB 0.441 32.941 32.500 -0.000 0.000 0.830 116 K HN 0.498 nan 8.250 nan 0.000 0.470 117 G N 0.270 109.053 108.800 -0.028 0.000 2.698 117 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.225 117 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.225 117 G C -0.722 174.160 174.900 -0.031 0.000 1.345 117 G CA -0.909 44.169 45.100 -0.038 0.000 0.871 117 G HN 0.012 nan 8.290 nan 0.000 0.540 118 V N 1.531 121.430 119.914 -0.025 0.000 2.406 118 V HA 0.654 4.774 4.120 -0.000 0.000 0.272 118 V C 0.862 176.982 176.094 0.044 0.000 1.043 118 V CA 0.429 62.738 62.300 0.014 0.000 0.915 118 V CB 0.296 32.145 31.823 0.043 0.000 0.988 118 V HN 1.083 nan 8.190 nan 0.000 0.466 119 L N 2.466 123.721 121.223 0.052 0.000 2.409 119 L HA 0.841 5.181 4.340 -0.000 0.000 0.255 119 L C 0.159 177.069 176.870 0.066 0.000 1.027 119 L CA -0.875 53.998 54.840 0.056 0.000 0.834 119 L CB 2.124 44.209 42.059 0.043 0.000 1.426 119 L HN 0.562 nan 8.230 nan 0.000 0.411 120 T N -2.921 111.676 114.554 0.071 0.000 2.766 120 T HA 0.092 4.442 4.350 -0.000 0.000 0.295 120 T C 0.872 175.612 174.700 0.067 0.000 1.024 120 T CA 0.296 62.443 62.100 0.079 0.000 1.018 120 T CB 0.624 69.546 68.868 0.091 0.000 1.002 120 T HN 0.835 nan 8.240 nan 0.000 0.532 121 D N 1.277 121.718 120.400 0.069 0.000 2.092 121 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 121 D C 2.007 178.336 176.300 0.049 0.000 0.994 121 D CA 1.245 55.279 54.000 0.057 0.000 0.828 121 D CB -0.432 40.403 40.800 0.059 0.000 0.963 121 D HN 0.651 nan 8.370 nan 0.000 0.450 122 R N 0.922 121.452 120.500 0.050 0.000 2.097 122 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 122 R C 2.562 178.884 176.300 0.037 0.000 1.135 122 R CA 1.671 57.795 56.100 0.040 0.000 0.934 122 R CB -0.512 29.812 30.300 0.040 0.000 0.846 122 R HN 0.389 nan 8.270 nan 0.000 0.431 123 E N 0.427 120.652 120.200 0.042 0.000 2.086 123 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 123 E C 2.083 178.702 176.600 0.033 0.000 1.012 123 E CA 1.579 58.002 56.400 0.037 0.000 0.812 123 E CB -0.185 29.541 29.700 0.043 0.000 0.743 123 E HN 0.432 nan 8.360 nan 0.000 0.453 124 A N 1.032 123.873 122.820 0.036 0.000 1.858 124 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 124 A C 2.088 179.689 177.584 0.028 0.000 1.190 124 A CA 1.592 53.649 52.037 0.032 0.000 0.617 124 A CB -0.479 18.544 19.000 0.038 0.000 0.827 124 A HN 0.067 nan 8.150 nan 0.000 0.443 125 R N -0.354 120.163 120.500 0.028 0.000 2.094 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 125 R C 2.411 178.723 176.300 0.020 0.000 1.137 125 R CA 2.008 58.123 56.100 0.024 0.000 0.943 125 R CB -0.268 30.047 30.300 0.024 0.000 0.850 125 R HN 0.583 nan 8.270 nan 0.000 0.433 126 K N 0.164 120.576 120.400 0.021 0.000 2.044 126 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 126 K C 1.596 178.205 176.600 0.015 0.000 1.049 126 K CA 1.308 57.606 56.287 0.017 0.000 0.927 126 K CB -0.046 32.465 32.500 0.019 0.000 0.713 126 K HN 0.180 nan 8.250 nan 0.000 0.443 127 L N 0.696 121.929 121.223 0.017 0.000 2.610 127 L HA 0.030 4.370 4.340 -0.000 0.000 0.232 127 L C 0.899 177.777 176.870 0.013 0.000 1.149 127 L CA 1.339 56.187 54.840 0.014 0.000 0.872 127 L CB -1.106 40.962 42.059 0.015 0.000 0.992 127 L HN 0.599 nan 8.230 nan 0.000 0.447 128 G N 1.344 110.153 108.800 0.015 0.000 2.366 128 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.299 128 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.299 128 G C 0.204 175.113 174.900 0.014 0.000 1.020 128 G CA 0.634 45.742 45.100 0.014 0.000 1.026 128 G HN 0.391 nan 8.290 nan 0.000 0.512 129 V N -2.586 117.339 119.914 0.018 0.000 3.040 129 V HA 1.060 5.180 4.120 -0.000 0.000 0.312 129 V C 0.583 176.694 176.094 0.027 0.000 1.115 129 V CA -0.082 62.229 62.300 0.019 0.000 0.998 129 V CB 2.028 33.861 31.823 0.017 0.000 1.042 129 V HN 1.266 nan 8.190 nan 0.000 0.433 130 G N -0.250 108.568 108.800 0.031 0.000 2.820 130 G HA2 0.967 4.927 3.960 -0.000 0.000 0.291 130 G HA3 0.967 4.927 3.960 -0.000 0.000 0.291 130 G C -0.145 174.791 174.900 0.060 0.000 1.323 130 G CA -0.463 44.665 45.100 0.046 0.000 1.055 130 G HN 1.857 nan 8.290 nan 0.000 0.520 131 G N -1.577 107.279 108.800 0.093 0.000 2.321 131 G HA2 0.400 4.360 3.960 -0.000 0.000 0.296 131 G HA3 0.400 4.360 3.960 -0.000 0.000 0.296 131 G C -1.406 173.610 174.900 0.194 0.000 1.287 131 G CA -0.674 44.505 45.100 0.131 0.000 0.846 131 G HN 0.670 nan 8.290 nan 0.000 0.508 132 E N -0.111 120.220 120.200 0.217 0.000 2.299 132 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 132 E C 0.191 176.810 176.600 0.031 0.000 1.043 132 E CA -0.408 56.048 56.400 0.094 0.000 0.895 132 E CB 0.667 30.418 29.700 0.086 0.000 1.011 132 E HN 0.373 nan 8.360 nan 0.000 0.432 133 L N 7.380 128.586 121.223 -0.027 0.000 2.416 133 L HA 0.066 4.406 4.340 -0.000 0.000 0.243 133 L C 0.981 177.841 176.870 -0.017 0.000 1.373 133 L CA -0.140 54.697 54.840 -0.005 0.000 1.227 133 L CB -0.277 41.776 42.059 -0.010 0.000 1.428 133 L HN 0.848 nan 8.230 nan 0.000 0.425 134 I N 0.501 121.080 120.570 0.016 0.000 2.496 134 I HA -0.439 3.731 4.170 -0.000 0.000 0.220 134 I C 1.335 177.424 176.117 -0.047 0.000 0.937 134 I CA 1.920 63.223 61.300 0.004 0.000 1.248 134 I CB -0.549 37.487 38.000 0.060 0.000 0.955 134 I HN 0.670 nan 8.210 nan 0.000 0.374 135 C N -2.263 117.013 119.300 -0.039 0.000 3.236 135 C HA 0.754 5.214 4.460 -0.000 0.000 0.376 135 C C -0.710 174.260 174.990 -0.033 0.000 2.349 135 C CA -0.752 58.225 59.018 -0.067 0.000 1.235 135 C CB 1.482 29.149 27.740 -0.123 0.000 2.754 135 C HN 0.581 nan 8.230 nan 0.000 0.443 136 E N 0.405 120.572 120.200 -0.055 0.000 2.349 136 E HA 0.582 4.932 4.350 -0.000 0.000 0.290 136 E C -2.156 174.415 176.600 -0.049 0.000 0.901 136 E CA -0.273 56.139 56.400 0.020 0.000 0.800 136 E CB 2.151 31.921 29.700 0.118 0.000 1.303 136 E HN 0.697 nan 8.360 nan 0.000 0.397 137 V N 6.039 125.911 119.914 -0.069 0.000 2.628 137 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 137 V C -0.270 175.824 176.094 -0.000 0.000 1.045 137 V CA -0.403 61.733 62.300 -0.274 0.000 0.905 137 V CB 1.334 32.742 31.823 -0.691 0.000 0.997 137 V HN 0.729 nan 8.190 nan 0.000 0.436 138 W N 0.000 121.290 121.300 -0.017 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.430 57.345 0.141 0.000 1.226 138 W CB 0.000 29.498 29.460 0.064 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535