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 2qfn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDSVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 175.032 174.900 0.220 0.000 0.946 1 G CA 0.000 45.193 45.100 0.155 0.000 0.502 2 F N 0.933 120.897 119.950 0.022 0.000 2.095 2 F HA 0.007 4.535 4.527 0.001 0.000 0.298 2 F C 2.622 178.413 175.800 -0.013 0.000 1.104 2 F CA 2.556 60.509 58.000 -0.079 0.000 1.232 2 F CB 0.085 38.886 39.000 -0.331 0.000 0.987 2 F HN 0.378 nan 8.300 nan 0.000 0.475 3 K N 0.326 120.769 120.400 0.071 0.000 2.057 3 K HA -0.236 4.085 4.320 0.002 0.000 0.207 3 K C 2.151 178.741 176.600 -0.016 0.000 1.049 3 K CA 1.618 57.894 56.287 -0.019 0.000 0.931 3 K CB -0.597 31.927 32.500 0.041 0.000 0.714 3 K HN 0.296 nan 8.250 nan 0.000 0.440 4 Q N 1.066 120.887 119.800 0.034 0.000 2.084 4 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 4 Q C 1.185 177.215 176.000 0.050 0.000 0.978 4 Q CA 2.097 57.920 55.803 0.033 0.000 0.844 4 Q CB -0.438 28.320 28.738 0.034 0.000 0.898 4 Q HN 0.331 nan 8.270 nan 0.000 0.426 5 D N -0.082 120.397 120.400 0.133 0.000 2.149 5 D HA -0.166 4.476 4.640 0.002 0.000 0.198 5 D C 1.894 178.288 176.300 0.157 0.000 0.990 5 D CA 1.380 55.534 54.000 0.257 0.000 0.839 5 D CB -0.262 40.931 40.800 0.656 0.000 0.948 5 D HN 0.398 nan 8.370 nan 0.000 0.460 6 I N 1.188 121.807 120.570 0.082 0.000 2.151 6 I HA -0.308 3.864 4.170 0.002 0.000 0.243 6 I C 2.505 178.631 176.117 0.014 0.000 1.080 6 I CA 1.292 62.605 61.300 0.020 0.000 1.339 6 I CB -0.309 37.638 38.000 -0.088 0.000 1.039 6 I HN -0.052 nan 8.210 nan 0.000 0.409 7 A N 0.322 123.149 122.820 0.011 0.000 1.902 7 A HA -0.192 4.129 4.320 0.002 0.000 0.217 7 A C 2.392 179.990 177.584 0.023 0.000 1.181 7 A CA 2.404 54.450 52.037 0.016 0.000 0.623 7 A CB -1.089 17.917 19.000 0.011 0.000 0.818 7 A HN 0.393 nan 8.150 nan 0.000 0.443 8 T N 0.485 115.045 114.554 0.010 0.000 2.652 8 T HA -0.141 4.210 4.350 0.002 0.000 0.267 8 T C 1.811 176.520 174.700 0.015 0.000 1.039 8 T CA 1.701 63.801 62.100 0.001 0.000 1.153 8 T CB -0.447 68.363 68.868 -0.097 0.000 0.863 8 T HN 0.428 nan 8.240 nan 0.000 0.428 9 I N 0.541 121.062 120.570 -0.083 0.000 2.179 9 I HA -0.169 4.003 4.170 0.002 0.000 0.242 9 I C 2.787 178.955 176.117 0.084 0.000 1.088 9 I CA 1.340 62.563 61.300 -0.127 0.000 1.357 9 I CB -0.341 37.542 38.000 -0.195 0.000 1.051 9 I HN 0.118 nan 8.210 nan 0.000 0.409 10 R N 0.605 121.139 120.500 0.057 0.000 2.120 10 R HA -0.110 4.231 4.340 0.002 0.000 0.234 10 R C 2.306 178.654 176.300 0.080 0.000 1.123 10 R CA 1.298 57.438 56.100 0.067 0.000 0.975 10 R CB -0.617 29.709 30.300 0.044 0.000 0.866 10 R HN 0.458 nan 8.270 nan 0.000 0.446 11 G N -0.077 108.780 108.800 0.095 0.000 2.509 11 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 11 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 11 G C 0.239 175.204 174.900 0.107 0.000 1.124 11 G CA 0.555 45.709 45.100 0.090 0.000 0.776 11 G HN 0.188 nan 8.290 nan 0.000 0.547 12 D N -0.726 119.779 120.400 0.175 0.000 3.100 12 D HA 0.104 4.745 4.640 0.002 0.000 0.350 12 D C 1.531 177.910 176.300 0.132 0.000 1.310 12 D CA -0.583 53.485 54.000 0.113 0.000 0.741 12 D CB -0.174 40.650 40.800 0.039 0.000 1.248 12 D HN -0.069 nan 8.370 nan 0.000 0.527 13 L N 0.647 121.930 121.223 0.100 0.000 2.017 13 L HA -0.023 4.318 4.340 0.002 0.000 0.208 13 L C 2.048 178.906 176.870 -0.020 0.000 1.073 13 L CA 1.730 56.612 54.840 0.071 0.000 0.745 13 L CB -0.381 41.709 42.059 0.051 0.000 0.894 13 L HN 0.279 nan 8.230 nan 0.000 0.432 14 R N -1.107 119.369 120.500 -0.040 0.000 2.096 14 R HA -0.148 4.193 4.340 0.002 0.000 0.235 14 R C 2.040 178.269 176.300 -0.119 0.000 1.127 14 R CA 1.999 58.050 56.100 -0.081 0.000 0.968 14 R CB -0.056 30.214 30.300 -0.051 0.000 0.861 14 R HN 0.404 nan 8.270 nan 0.000 0.440 15 T N -0.201 114.278 114.554 -0.125 0.000 2.737 15 T HA -0.120 4.231 4.350 0.002 0.000 0.265 15 T C 1.362 175.918 174.700 -0.239 0.000 1.038 15 T CA 1.319 63.309 62.100 -0.183 0.000 1.144 15 T CB -0.372 68.352 68.868 -0.240 0.000 0.866 15 T HN 0.255 nan 8.240 nan 0.000 0.434 16 Y N 1.570 121.757 120.300 -0.189 0.000 2.200 16 Y HA 0.083 4.634 4.550 0.002 0.000 0.290 16 Y C 2.726 178.236 175.900 -0.651 0.000 1.137 16 Y CA 0.384 58.292 58.100 -0.320 0.000 1.163 16 Y CB -0.949 37.374 38.460 -0.228 0.000 0.988 16 Y HN 0.189 nan 8.280 nan 0.000 0.518 17 A N -0.034 122.446 122.820 -0.566 0.000 1.883 17 A HA -0.275 4.046 4.320 0.002 0.000 0.217 17 A C 2.135 179.299 177.584 -0.700 0.000 1.186 17 A CA 2.047 53.403 52.037 -1.135 0.000 0.624 17 A CB -0.749 17.855 19.000 -0.660 0.000 0.822 17 A HN 0.534 nan 8.150 nan 0.000 0.444 18 Q N -0.703 118.893 119.800 -0.341 0.000 2.079 18 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 18 Q C 1.569 177.541 176.000 -0.048 0.000 0.974 18 Q CA 1.396 57.143 55.803 -0.093 0.000 0.840 18 Q CB -0.243 28.531 28.738 0.061 0.000 0.898 18 Q HN 0.607 nan 8.270 nan 0.000 0.430 19 D N 0.697 120.999 120.400 -0.163 0.000 2.117 19 D HA -0.118 4.523 4.640 0.002 0.000 0.197 19 D C 1.856 177.979 176.300 -0.295 0.000 0.987 19 D CA 0.991 54.901 54.000 -0.150 0.000 0.829 19 D CB -0.129 40.622 40.800 -0.081 0.000 0.961 19 D HN 0.249 nan 8.370 nan 0.000 0.460 20 I N -0.096 120.148 120.570 -0.544 0.000 2.252 20 I HA -0.215 3.956 4.170 0.002 0.000 0.245 20 I C 2.179 178.270 176.117 -0.044 0.000 1.102 20 I CA 0.539 61.544 61.300 -0.491 0.000 1.385 20 I CB -0.165 37.506 38.000 -0.548 0.000 1.064 20 I HN -0.124 nan 8.210 nan 0.000 0.414 21 F N 1.597 121.457 119.950 -0.151 0.000 2.134 21 F HA -0.180 4.348 4.527 0.002 0.000 0.299 21 F C 2.206 178.098 175.800 0.153 0.000 1.097 21 F CA 1.565 59.614 58.000 0.081 0.000 1.264 21 F CB -0.305 38.685 39.000 -0.016 0.000 1.001 21 F HN -0.112 nan 8.300 nan 0.000 0.479 22 L N -0.381 120.919 121.223 0.129 0.000 2.042 22 L HA -0.235 4.106 4.340 0.002 0.000 0.210 22 L C 2.777 179.628 176.870 -0.031 0.000 1.076 22 L CA 1.230 56.083 54.840 0.022 0.000 0.749 22 L CB -1.224 40.867 42.059 0.052 0.000 0.893 22 L HN 0.203 nan 8.230 nan 0.000 0.432 23 A N -0.015 122.819 122.820 0.022 0.000 1.908 23 A HA -0.296 4.026 4.320 0.002 0.000 0.218 23 A C 2.172 179.795 177.584 0.064 0.000 1.181 23 A CA 1.884 53.956 52.037 0.058 0.000 0.627 23 A CB -0.889 18.193 19.000 0.137 0.000 0.818 23 A HN 0.430 nan 8.150 nan 0.000 0.445 24 F N 0.758 120.673 119.950 -0.058 0.000 2.069 24 F HA -0.164 4.364 4.527 0.002 0.000 0.298 24 F C 1.913 177.689 175.800 -0.040 0.000 1.113 24 F CA 1.882 59.875 58.000 -0.012 0.000 1.214 24 F CB -0.559 38.385 39.000 -0.094 0.000 0.978 24 F HN 0.143 nan 8.300 nan 0.000 0.474 25 L N 0.228 121.140 121.223 -0.517 0.000 2.083 25 L HA -0.236 4.106 4.340 0.002 0.000 0.209 25 L C 2.226 178.908 176.870 -0.314 0.000 1.083 25 L CA 1.289 55.795 54.840 -0.556 0.000 0.752 25 L CB -0.894 40.891 42.059 -0.457 0.000 0.899 25 L HN 0.225 nan 8.230 nan 0.000 0.433 26 N N 0.221 118.791 118.700 -0.217 0.000 2.270 26 N HA -0.165 4.576 4.740 0.002 0.000 0.181 26 N C 1.782 177.175 175.510 -0.195 0.000 1.016 26 N CA 0.989 53.941 53.050 -0.163 0.000 0.870 26 N CB -0.017 38.404 38.487 -0.111 0.000 0.979 26 N HN 0.335 nan 8.380 nan 0.000 0.431 27 K N -0.177 120.071 120.400 -0.252 0.000 2.103 27 K HA -0.070 4.251 4.320 0.002 0.000 0.204 27 K C -0.220 176.000 176.600 -0.633 0.000 1.052 27 K CA 1.016 57.029 56.287 -0.457 0.000 0.945 27 K CB 0.152 32.319 32.500 -0.555 0.000 0.722 27 K HN 0.114 nan 8.250 nan 0.000 0.443 28 Y N 0.128 120.293 120.300 -0.225 0.000 2.584 28 Y HA 0.266 4.817 4.550 0.002 0.000 0.358 28 Y C -2.091 173.658 175.900 -0.252 0.000 1.028 28 Y CA -2.345 55.621 58.100 -0.222 0.000 1.148 28 Y CB 1.398 39.699 38.460 -0.265 0.000 1.126 28 Y HN 0.103 nan 8.280 nan 0.000 0.658 29 P HA -0.186 nan 4.420 nan 0.000 0.222 29 P C 1.051 178.344 177.300 -0.011 0.000 1.147 29 P CA 1.631 64.691 63.100 -0.067 0.000 0.790 29 P CB 0.401 32.067 31.700 -0.057 0.000 0.780 30 D N -0.112 120.303 120.400 0.025 0.000 2.363 30 D HA -0.119 4.523 4.640 0.002 0.000 0.226 30 D C 1.197 177.547 176.300 0.083 0.000 1.020 30 D CA 0.463 54.487 54.000 0.040 0.000 0.892 30 D CB -0.255 40.566 40.800 0.035 0.000 0.900 30 D HN 0.060 nan 8.370 nan 0.000 0.531 31 E N 0.952 121.216 120.200 0.108 0.000 2.338 31 E HA -0.067 4.285 4.350 0.002 0.000 0.197 31 E C 1.923 178.775 176.600 0.421 0.000 1.007 31 E CA 0.155 56.723 56.400 0.279 0.000 0.849 31 E CB -0.176 29.568 29.700 0.073 0.000 0.774 31 E HN 0.492 nan 8.360 nan 0.000 0.506 32 R N 0.811 121.464 120.500 0.256 0.000 2.193 32 R HA -0.101 4.240 4.340 0.002 0.000 0.229 32 R C 2.338 178.804 176.300 0.278 0.000 1.110 32 R CA 1.033 57.352 56.100 0.366 0.000 0.988 32 R CB -0.294 30.136 30.300 0.216 0.000 0.871 32 R HN 0.180 nan 8.270 nan 0.000 0.458 33 R N -0.331 120.211 120.500 0.070 0.000 2.241 33 R HA -0.163 4.178 4.340 0.002 0.000 0.224 33 R C 0.737 176.875 176.300 -0.271 0.000 1.101 33 R CA 1.475 57.490 56.100 -0.141 0.000 0.995 33 R CB -0.348 29.788 30.300 -0.273 0.000 0.870 33 R HN 0.279 nan 8.270 nan 0.000 0.463 34 Y N -0.177 120.083 120.300 -0.066 0.000 2.523 34 Y HA 0.242 4.794 4.550 0.002 0.000 0.279 34 Y C 0.339 175.901 175.900 -0.565 0.000 1.139 34 Y CA -0.009 57.885 58.100 -0.343 0.000 1.296 34 Y CB 0.208 38.364 38.460 -0.506 0.000 1.045 34 Y HN -0.097 nan 8.280 nan 0.000 0.538 35 F N -0.422 119.551 119.950 0.039 0.000 2.585 35 F HA 0.516 5.045 4.527 0.002 0.000 0.350 35 F C 0.076 175.712 175.800 -0.273 0.000 1.074 35 F CA -1.398 56.486 58.000 -0.194 0.000 1.032 35 F CB 0.883 39.654 39.000 -0.383 0.000 1.330 35 F HN -0.467 nan 8.300 nan 0.000 0.495 36 K N 0.982 121.252 120.400 -0.217 0.000 2.270 36 K HA 0.300 4.621 4.320 0.002 0.000 0.255 36 K C -0.495 175.996 176.600 -0.181 0.000 0.936 36 K CA -0.629 55.569 56.287 -0.149 0.000 0.809 36 K CB 1.476 33.926 32.500 -0.083 0.000 1.131 36 K HN 0.692 nan 8.250 nan 0.000 0.427 37 N N 1.374 120.063 118.700 -0.019 0.000 2.782 37 N HA -0.198 4.543 4.740 0.002 0.000 0.251 37 N C 0.160 175.836 175.510 0.277 0.000 1.101 37 N CA 0.768 53.874 53.050 0.093 0.000 0.764 37 N CB -0.945 37.601 38.487 0.099 0.000 1.122 37 N HN 0.554 nan 8.380 nan 0.000 0.561 38 Y N 0.292 120.649 120.300 0.096 0.000 2.436 38 Y HA 0.232 4.783 4.550 0.002 0.000 0.288 38 Y C 1.743 177.653 175.900 0.016 0.000 1.112 38 Y CA -0.159 57.981 58.100 0.067 0.000 1.220 38 Y CB -0.012 38.515 38.460 0.111 0.000 1.073 38 Y HN -0.117 nan 8.280 nan 0.000 0.552 39 V N 0.567 120.590 119.914 0.182 0.000 2.901 39 V HA 0.240 4.362 4.120 0.002 0.000 0.307 39 V C 1.317 177.440 176.094 0.047 0.000 1.084 39 V CA 1.245 63.598 62.300 0.087 0.000 1.184 39 V CB 0.223 32.082 31.823 0.060 0.000 0.941 39 V HN 0.693 nan 8.190 nan 0.000 0.493 40 G N 3.423 112.232 108.800 0.015 0.000 2.147 40 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 40 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 40 G C -0.033 174.857 174.900 -0.017 0.000 1.005 40 G CA 0.400 45.499 45.100 -0.002 0.000 0.713 40 G HN 0.663 nan 8.290 nan 0.000 0.515 41 K N 0.403 120.783 120.400 -0.033 0.000 2.371 41 K HA 0.606 4.927 4.320 0.002 0.000 0.251 41 K C 0.553 177.091 176.600 -0.104 0.000 0.934 41 K CA -0.143 56.104 56.287 -0.068 0.000 0.798 41 K CB 1.908 34.359 32.500 -0.081 0.000 1.204 41 K HN 0.351 nan 8.250 nan 0.000 0.427 42 S N 0.645 116.281 115.700 -0.107 0.000 2.624 42 S HA 0.086 4.557 4.470 0.002 0.000 0.263 42 S C 0.556 175.050 174.600 -0.177 0.000 1.287 42 S CA -0.356 57.773 58.200 -0.118 0.000 0.990 42 S CB 0.711 63.857 63.200 -0.090 0.000 0.950 42 S HN 0.520 nan 8.310 nan 0.000 0.561 43 D N 0.649 120.951 120.400 -0.164 0.000 2.116 43 D HA -0.130 4.512 4.640 0.002 0.000 0.193 43 D C 2.121 178.292 176.300 -0.215 0.000 0.998 43 D CA 1.575 55.456 54.000 -0.197 0.000 0.836 43 D CB -0.286 40.443 40.800 -0.118 0.000 0.951 43 D HN 0.529 nan 8.370 nan 0.000 0.449 44 Q N 0.324 120.037 119.800 -0.145 0.000 2.124 44 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 44 Q C 2.130 178.045 176.000 -0.141 0.000 0.977 44 Q CA 0.933 56.664 55.803 -0.121 0.000 0.850 44 Q CB -0.191 28.500 28.738 -0.079 0.000 0.901 44 Q HN 0.531 nan 8.270 nan 0.000 0.429 45 E N 0.416 120.526 120.200 -0.150 0.000 2.077 45 E HA -0.127 4.224 4.350 0.002 0.000 0.193 45 E C 2.197 178.666 176.600 -0.218 0.000 0.989 45 E CA 0.678 56.993 56.400 -0.141 0.000 0.800 45 E CB -0.088 29.546 29.700 -0.110 0.000 0.746 45 E HN 0.237 nan 8.360 nan 0.000 0.452 46 L N 0.951 121.943 121.223 -0.385 0.000 2.046 46 L HA -0.206 4.135 4.340 0.002 0.000 0.208 46 L C 2.278 178.727 176.870 -0.702 0.000 1.077 46 L CA 1.265 55.657 54.840 -0.747 0.000 0.747 46 L CB -0.298 40.982 42.059 -1.299 0.000 0.896 46 L HN 0.035 nan 8.230 nan 0.000 0.432 47 K N -0.821 119.316 120.400 -0.438 0.000 2.362 47 K HA -0.047 4.274 4.320 0.002 0.000 0.200 47 K C 1.952 178.541 176.600 -0.018 0.000 1.046 47 K CA 0.806 57.020 56.287 -0.122 0.000 0.952 47 K CB 0.026 32.489 32.500 -0.061 0.000 0.753 47 K HN 0.122 nan 8.250 nan 0.000 0.466 48 S N 0.526 116.189 115.700 -0.062 0.000 2.575 48 S HA 0.183 4.654 4.470 0.002 0.000 0.215 48 S C 0.447 175.058 174.600 0.017 0.000 0.966 48 S CA -0.005 58.187 58.200 -0.014 0.000 0.911 48 S CB 0.153 63.337 63.200 -0.028 0.000 0.780 48 S HN 0.195 nan 8.310 nan 0.000 0.514 49 M N 1.270 120.887 119.600 0.028 0.000 2.146 49 M HA 0.257 4.739 4.480 0.002 0.000 0.352 49 M C 1.390 177.779 176.300 0.149 0.000 1.343 49 M CA -0.414 54.941 55.300 0.092 0.000 1.115 49 M CB 1.013 33.688 32.600 0.126 0.000 1.657 49 M HN 0.185 nan 8.290 nan 0.000 0.471 50 A N 4.461 127.349 122.820 0.114 0.000 1.917 50 A HA -0.173 4.148 4.320 0.002 0.000 0.219 50 A C 2.011 179.679 177.584 0.140 0.000 1.182 50 A CA 1.705 53.807 52.037 0.108 0.000 0.633 50 A CB -0.351 18.695 19.000 0.076 0.000 0.819 50 A HN 0.847 nan 8.150 nan 0.000 0.448 51 K N -1.873 118.628 120.400 0.168 0.000 2.211 51 K HA -0.098 4.223 4.320 0.002 0.000 0.203 51 K C 1.722 178.476 176.600 0.257 0.000 1.050 51 K CA 1.304 57.705 56.287 0.189 0.000 0.945 51 K CB -0.282 32.330 32.500 0.186 0.000 0.732 51 K HN 0.574 nan 8.250 nan 0.000 0.451 52 F N 1.287 121.326 119.950 0.148 0.000 2.084 52 F HA -0.093 4.435 4.527 0.002 0.000 0.296 52 F C 2.212 178.050 175.800 0.064 0.000 1.111 52 F CA 1.812 59.884 58.000 0.120 0.000 1.224 52 F CB -0.673 38.325 39.000 -0.003 0.000 0.991 52 F HN -0.023 nan 8.300 nan 0.000 0.471 53 G N -0.628 108.264 108.800 0.152 0.000 2.418 53 G HA2 -0.358 3.603 3.960 0.002 0.000 0.217 53 G HA3 -0.358 3.603 3.960 0.002 0.000 0.217 53 G C 1.238 176.102 174.900 -0.060 0.000 1.158 53 G CA 1.160 46.264 45.100 0.007 0.000 0.771 53 G HN 0.466 nan 8.290 nan 0.000 0.545 54 D N -0.312 120.094 120.400 0.009 0.000 2.097 54 D HA -0.188 4.453 4.640 0.002 0.000 0.195 54 D C 2.093 178.375 176.300 -0.029 0.000 0.989 54 D CA 1.507 55.511 54.000 0.007 0.000 0.827 54 D CB -0.306 40.526 40.800 0.053 0.000 0.966 54 D HN 0.442 nan 8.370 nan 0.000 0.456 55 H N -0.725 118.281 119.070 -0.105 0.000 2.290 55 H HA -0.121 4.436 4.556 0.002 0.000 0.298 55 H C 2.091 177.256 175.328 -0.272 0.000 1.087 55 H CA 3.261 59.220 56.048 -0.149 0.000 1.291 55 H CB -0.790 28.900 29.762 -0.120 0.000 1.369 55 H HN 0.246 nan 8.280 nan 0.000 0.492 56 T N -1.349 112.882 114.554 -0.539 0.000 2.759 56 T HA -0.158 4.193 4.350 0.002 0.000 0.269 56 T C 1.842 176.382 174.700 -0.266 0.000 1.042 56 T CA 1.529 63.277 62.100 -0.587 0.000 1.140 56 T CB -0.283 68.188 68.868 -0.661 0.000 0.864 56 T HN 0.481 nan 8.240 nan 0.000 0.455 57 E N 1.212 121.290 120.200 -0.204 0.000 2.051 57 E HA -0.112 4.240 4.350 0.002 0.000 0.192 57 E C 2.444 179.005 176.600 -0.066 0.000 0.991 57 E CA 1.043 57.388 56.400 -0.093 0.000 0.799 57 E CB -0.155 29.505 29.700 -0.068 0.000 0.748 57 E HN 0.569 nan 8.360 nan 0.000 0.449 58 K N 0.517 120.844 120.400 -0.122 0.000 2.032 58 K HA -0.134 4.187 4.320 0.002 0.000 0.209 58 K C 2.239 178.762 176.600 -0.128 0.000 1.048 58 K CA 1.130 57.353 56.287 -0.106 0.000 0.927 58 K CB -0.103 32.332 32.500 -0.108 0.000 0.712 58 K HN -0.026 nan 8.250 nan 0.000 0.441 59 V N 0.539 120.303 119.914 -0.249 0.000 2.295 59 V HA -0.231 3.890 4.120 0.002 0.000 0.246 59 V C 1.957 177.926 176.094 -0.208 0.000 1.049 59 V CA 1.778 63.920 62.300 -0.264 0.000 1.024 59 V CB -0.461 31.094 31.823 -0.447 0.000 0.648 59 V HN 0.201 nan 8.190 nan 0.000 0.447 60 F N 0.262 120.101 119.950 -0.185 0.000 2.293 60 F HA -0.039 4.489 4.527 0.002 0.000 0.297 60 F C 2.372 178.141 175.800 -0.051 0.000 1.089 60 F CA 0.954 58.889 58.000 -0.109 0.000 1.377 60 F CB -0.414 38.504 39.000 -0.137 0.000 1.051 60 F HN 0.160 nan 8.300 nan 0.000 0.511 61 N N 0.541 119.292 118.700 0.084 0.000 2.036 61 N HA -0.202 4.539 4.740 0.002 0.000 0.195 61 N C 1.890 177.421 175.510 0.035 0.000 1.037 61 N CA 1.292 54.370 53.050 0.048 0.000 0.855 61 N CB -0.804 37.696 38.487 0.021 0.000 1.033 61 N HN 0.199 nan 8.380 nan 0.000 0.423 62 L N 0.911 122.141 121.223 0.012 0.000 2.056 62 L HA 0.057 4.398 4.340 0.002 0.000 0.207 62 L C 2.257 179.162 176.870 0.059 0.000 1.078 62 L CA 1.350 56.207 54.840 0.029 0.000 0.749 62 L CB -0.708 41.364 42.059 0.021 0.000 0.901 62 L HN 0.179 nan 8.230 nan 0.000 0.433 63 M N -1.603 118.007 119.600 0.018 0.000 2.108 63 M HA -0.261 4.220 4.480 0.002 0.000 0.261 63 M C 2.026 178.423 176.300 0.160 0.000 1.066 63 M CA 1.804 57.160 55.300 0.095 0.000 1.107 63 M CB -0.036 32.494 32.600 -0.116 0.000 1.356 63 M HN 0.291 nan 8.290 nan 0.000 0.406 64 M N -0.059 119.600 119.600 0.099 0.000 2.159 64 M HA -0.165 4.316 4.480 0.002 0.000 0.263 64 M C 1.756 178.089 176.300 0.056 0.000 1.063 64 M CA 1.641 56.994 55.300 0.088 0.000 1.110 64 M CB -1.439 31.207 32.600 0.077 0.000 1.374 64 M HN 0.345 nan 8.290 nan 0.000 0.411 65 E N -0.143 120.096 120.200 0.064 0.000 2.051 65 E HA -0.145 4.206 4.350 0.002 0.000 0.192 65 E C 2.140 178.788 176.600 0.080 0.000 0.991 65 E CA 1.299 57.733 56.400 0.057 0.000 0.799 65 E CB -0.074 29.657 29.700 0.052 0.000 0.748 65 E HN 0.257 nan 8.360 nan 0.000 0.449 66 V N 1.425 121.420 119.914 0.135 0.000 2.343 66 V HA -0.289 3.832 4.120 0.002 0.000 0.247 66 V C 2.356 178.575 176.094 0.208 0.000 1.051 66 V CA 1.849 64.273 62.300 0.207 0.000 1.036 66 V CB -0.784 31.225 31.823 0.310 0.000 0.654 66 V HN 0.320 nan 8.190 nan 0.000 0.451 67 A N -0.159 122.706 122.820 0.076 0.000 1.908 67 A HA -0.305 4.016 4.320 0.002 0.000 0.218 67 A C 2.096 179.644 177.584 -0.060 0.000 1.181 67 A CA 2.239 54.122 52.037 -0.257 0.000 0.627 67 A CB -0.667 18.010 19.000 -0.538 0.000 0.818 67 A HN 0.544 nan 8.150 nan 0.000 0.445 68 D N -0.837 119.544 120.400 -0.031 0.000 2.183 68 D HA -0.057 4.584 4.640 0.002 0.000 0.203 68 D C 2.123 178.440 176.300 0.028 0.000 0.969 68 D CA 0.819 54.814 54.000 -0.009 0.000 0.842 68 D CB -0.154 40.643 40.800 -0.004 0.000 0.957 68 D HN 0.416 nan 8.370 nan 0.000 0.484 69 R N 0.035 120.563 120.500 0.046 0.000 2.276 69 R HA 0.242 4.584 4.340 0.002 0.000 0.203 69 R C 0.881 177.214 176.300 0.054 0.000 1.017 69 R CA 0.157 56.285 56.100 0.048 0.000 1.010 69 R CB 0.133 30.464 30.300 0.051 0.000 0.900 69 R HN 0.033 nan 8.270 nan 0.000 0.469 70 A N 0.994 123.861 122.820 0.079 0.000 2.406 70 A HA 0.204 4.525 4.320 0.002 0.000 0.243 70 A C -0.060 177.536 177.584 0.020 0.000 1.082 70 A CA 0.316 52.394 52.037 0.069 0.000 0.786 70 A CB 0.501 19.573 19.000 0.118 0.000 1.029 70 A HN 0.051 nan 8.150 nan 0.000 0.495 71 T N 1.524 116.068 114.554 -0.016 0.000 2.792 71 T HA 0.471 4.822 4.350 0.002 0.000 0.280 71 T C -0.832 173.813 174.700 -0.093 0.000 0.990 71 T CA 0.045 62.121 62.100 -0.040 0.000 0.960 71 T CB 0.764 69.614 68.868 -0.030 0.000 0.939 71 T HN 0.694 nan 8.240 nan 0.000 0.439 72 D N 1.992 122.318 120.400 -0.123 0.000 2.708 72 D HA -0.169 4.472 4.640 0.002 0.000 0.236 72 D C 0.623 176.735 176.300 -0.314 0.000 1.146 72 D CA 1.332 55.217 54.000 -0.191 0.000 0.662 72 D CB -1.536 39.187 40.800 -0.128 0.000 1.059 72 D HN 0.770 nan 8.370 nan 0.000 0.428 73 S N -3.243 112.168 115.700 -0.483 0.000 3.380 73 S HA -0.230 4.241 4.470 0.002 0.000 0.300 73 S C 0.372 174.877 174.600 -0.158 0.000 1.255 73 S CA 0.819 58.652 58.200 -0.613 0.000 0.963 73 S CB -0.845 61.815 63.200 -0.900 0.000 1.106 73 S HN 0.379 nan 8.310 nan 0.000 0.629 74 V N 3.528 123.377 119.914 -0.108 0.000 2.350 74 V HA 0.382 4.503 4.120 0.002 0.000 0.276 74 V C -1.523 174.575 176.094 0.007 0.000 1.028 74 V CA -1.706 60.556 62.300 -0.062 0.000 0.860 74 V CB 1.164 32.940 31.823 -0.078 0.000 0.990 74 V HN 0.103 nan 8.190 nan 0.000 0.453 75 P HA 0.232 nan 4.420 nan 0.000 0.274 75 P C -0.288 177.019 177.300 0.012 0.000 1.237 75 P CA -0.444 62.703 63.100 0.079 0.000 0.793 75 P CB 1.067 32.787 31.700 0.033 0.000 0.977 76 L N 1.297 122.536 121.223 0.027 0.000 2.490 76 L HA 0.017 4.358 4.340 0.002 0.000 0.274 76 L C 2.084 178.945 176.870 -0.016 0.000 1.201 76 L CA -0.227 54.615 54.840 0.004 0.000 0.869 76 L CB 0.049 42.117 42.059 0.015 0.000 1.123 76 L HN 0.474 nan 8.230 nan 0.000 0.484 77 A N 2.455 125.258 122.820 -0.028 0.000 1.917 77 A HA -0.233 4.088 4.320 0.002 0.000 0.219 77 A C 2.350 179.916 177.584 -0.030 0.000 1.182 77 A CA 2.237 54.251 52.037 -0.038 0.000 0.633 77 A CB -0.727 18.252 19.000 -0.036 0.000 0.819 77 A HN 0.925 nan 8.150 nan 0.000 0.448 78 S N -0.188 115.502 115.700 -0.017 0.000 2.399 78 S HA -0.197 4.274 4.470 0.002 0.000 0.231 78 S C 1.472 176.070 174.600 -0.004 0.000 1.022 78 S CA 1.454 59.648 58.200 -0.010 0.000 0.983 78 S CB -0.499 62.699 63.200 -0.003 0.000 0.803 78 S HN 0.539 nan 8.310 nan 0.000 0.480 79 D N 2.221 122.623 120.400 0.003 0.000 2.117 79 D HA 0.090 4.731 4.640 0.002 0.000 0.198 79 D C 2.315 178.612 176.300 -0.005 0.000 0.982 79 D CA 1.362 55.372 54.000 0.017 0.000 0.828 79 D CB -0.601 40.227 40.800 0.046 0.000 0.967 79 D HN 0.536 nan 8.370 nan 0.000 0.464 80 A N 1.065 123.859 122.820 -0.043 0.000 1.877 80 A HA -0.246 4.075 4.320 0.002 0.000 0.216 80 A C 2.041 179.582 177.584 -0.072 0.000 1.186 80 A CA 1.972 53.954 52.037 -0.093 0.000 0.620 80 A CB -0.879 18.046 19.000 -0.126 0.000 0.822 80 A HN 0.239 nan 8.150 nan 0.000 0.443 81 N N -0.569 118.102 118.700 -0.047 0.000 2.061 81 N HA -0.150 4.591 4.740 0.002 0.000 0.193 81 N C 1.693 177.196 175.510 -0.012 0.000 1.030 81 N CA 2.493 55.524 53.050 -0.032 0.000 0.856 81 N CB -0.486 37.987 38.487 -0.024 0.000 1.023 81 N HN 0.385 nan 8.380 nan 0.000 0.424 82 T N 0.560 115.114 114.554 -0.001 0.000 2.720 82 T HA -0.096 4.255 4.350 0.002 0.000 0.268 82 T C 1.827 176.551 174.700 0.040 0.000 1.037 82 T CA 1.222 63.330 62.100 0.014 0.000 1.144 82 T CB -0.324 68.555 68.868 0.018 0.000 0.864 82 T HN 0.188 nan 8.240 nan 0.000 0.444 83 L N 0.548 121.810 121.223 0.064 0.000 2.141 83 L HA -0.053 4.288 4.340 0.002 0.000 0.209 83 L C 2.574 179.570 176.870 0.210 0.000 1.094 83 L CA 0.702 55.653 54.840 0.185 0.000 0.763 83 L CB -0.502 41.633 42.059 0.126 0.000 0.908 83 L HN 0.153 nan 8.230 nan 0.000 0.437 84 V N -1.051 118.891 119.914 0.046 0.000 2.453 84 V HA -0.188 3.933 4.120 0.002 0.000 0.247 84 V C 2.327 178.458 176.094 0.062 0.000 1.048 84 V CA 1.271 63.588 62.300 0.029 0.000 1.049 84 V CB -0.342 31.456 31.823 -0.041 0.000 0.672 84 V HN 0.437 nan 8.190 nan 0.000 0.457 85 Q N -0.953 118.870 119.800 0.037 0.000 2.389 85 Q HA 0.176 4.517 4.340 0.002 0.000 0.204 85 Q C 0.996 177.005 176.000 0.014 0.000 0.944 85 Q CA 0.189 56.005 55.803 0.021 0.000 0.908 85 Q CB -0.130 28.612 28.738 0.006 0.000 1.002 85 Q HN 0.531 nan 8.270 nan 0.000 0.493 86 M N 1.335 120.938 119.600 0.005 0.000 2.284 86 M HA -0.081 4.400 4.480 0.002 0.000 0.351 86 M C 1.566 177.841 176.300 -0.042 0.000 1.443 86 M CA 0.443 55.702 55.300 -0.069 0.000 1.031 86 M CB 0.495 32.949 32.600 -0.243 0.000 1.893 86 M HN -0.044 nan 8.290 nan 0.000 0.456 87 K N 2.638 123.017 120.400 -0.036 0.000 2.113 87 K HA -0.221 4.100 4.320 0.002 0.000 0.208 87 K C 1.412 178.010 176.600 -0.003 0.000 1.047 87 K CA 1.639 57.920 56.287 -0.009 0.000 0.928 87 K CB 0.169 32.662 32.500 -0.010 0.000 0.716 87 K HN 0.696 nan 8.250 nan 0.000 0.446 88 Q N -0.505 119.264 119.800 -0.051 0.000 2.297 88 Q HA -0.178 4.163 4.340 0.002 0.000 0.208 88 Q C 0.893 176.950 176.000 0.095 0.000 0.981 88 Q CA 1.446 57.232 55.803 -0.029 0.000 0.876 88 Q CB -0.179 28.498 28.738 -0.102 0.000 0.921 88 Q HN 0.685 nan 8.270 nan 0.000 0.446 89 H N -0.453 118.638 119.070 0.036 0.000 2.542 89 H HA 0.117 4.675 4.556 0.002 0.000 0.283 89 H C 1.940 177.294 175.328 0.044 0.000 1.059 89 H CA 0.198 56.276 56.048 0.049 0.000 1.162 89 H CB 0.601 30.437 29.762 0.123 0.000 1.539 89 H HN 0.238 nan 8.280 nan 0.000 0.543 90 S N 0.502 116.285 115.700 0.138 0.000 2.419 90 S HA -0.168 4.303 4.470 0.002 0.000 0.233 90 S C 1.990 176.639 174.600 0.082 0.000 1.016 90 S CA 1.196 59.450 58.200 0.090 0.000 0.974 90 S CB -0.155 63.080 63.200 0.058 0.000 0.786 90 S HN 0.379 nan 8.310 nan 0.000 0.492 91 S N 0.489 116.245 115.700 0.094 0.000 2.572 91 S HA 0.437 4.908 4.470 0.002 0.000 0.228 91 S C 0.279 174.941 174.600 0.104 0.000 0.963 91 S CA -0.819 57.448 58.200 0.111 0.000 0.939 91 S CB -0.503 62.786 63.200 0.149 0.000 0.804 91 S HN 0.448 nan 8.310 nan 0.000 0.480 92 L N 2.312 123.557 121.223 0.036 0.000 2.421 92 L HA 0.567 4.908 4.340 0.002 0.000 0.263 92 L C 0.752 177.642 176.870 0.033 0.000 1.122 92 L CA -0.558 54.255 54.840 -0.046 0.000 0.804 92 L CB 1.440 43.472 42.059 -0.045 0.000 1.150 92 L HN 0.338 nan 8.230 nan 0.000 0.457 93 T N -4.207 110.364 114.554 0.028 0.000 2.926 93 T HA 0.228 4.579 4.350 0.002 0.000 0.289 93 T C 0.955 175.720 174.700 0.109 0.000 1.054 93 T CA -0.032 62.099 62.100 0.052 0.000 1.015 93 T CB 1.579 70.473 68.868 0.042 0.000 1.167 93 T HN 0.735 nan 8.240 nan 0.000 0.526 94 T N -1.892 112.694 114.554 0.054 0.000 2.881 94 T HA 0.039 4.390 4.350 0.002 0.000 0.270 94 T C 2.272 177.045 174.700 0.122 0.000 1.068 94 T CA 1.352 63.489 62.100 0.061 0.000 1.131 94 T CB -1.229 67.614 68.868 -0.041 0.000 0.871 94 T HN 0.900 nan 8.240 nan 0.000 0.479 95 G N 1.788 110.631 108.800 0.072 0.000 2.442 95 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 95 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 95 G C 1.502 176.419 174.900 0.029 0.000 1.141 95 G CA 0.951 46.080 45.100 0.048 0.000 0.763 95 G HN 0.650 nan 8.290 nan 0.000 0.554 96 N N 0.018 118.726 118.700 0.013 0.000 2.120 96 N HA -0.070 4.672 4.740 0.002 0.000 0.188 96 N C 1.871 177.289 175.510 -0.153 0.000 1.024 96 N CA 1.258 54.240 53.050 -0.113 0.000 0.852 96 N CB -0.315 37.979 38.487 -0.321 0.000 1.003 96 N HN 0.384 nan 8.380 nan 0.000 0.424 97 F N 0.894 120.784 119.950 -0.100 0.000 2.146 97 F HA -0.085 4.443 4.527 0.002 0.000 0.298 97 F C 2.541 178.399 175.800 0.097 0.000 1.096 97 F CA 0.838 58.823 58.000 -0.024 0.000 1.275 97 F CB -0.174 38.818 39.000 -0.014 0.000 1.008 97 F HN -0.025 nan 8.300 nan 0.000 0.480 98 E N 0.991 121.325 120.200 0.223 0.000 2.110 98 E HA -0.177 4.174 4.350 0.002 0.000 0.193 98 E C 1.921 178.600 176.600 0.132 0.000 0.988 98 E CA 1.400 57.907 56.400 0.178 0.000 0.804 98 E CB -0.194 29.567 29.700 0.101 0.000 0.745 98 E HN 0.264 nan 8.360 nan 0.000 0.458 99 K N -0.293 120.097 120.400 -0.015 0.000 2.057 99 K HA -0.150 4.171 4.320 0.002 0.000 0.207 99 K C 2.131 178.766 176.600 0.058 0.000 1.049 99 K CA 1.213 57.381 56.287 -0.198 0.000 0.931 99 K CB -0.322 31.792 32.500 -0.644 0.000 0.714 99 K HN 0.119 nan 8.250 nan 0.000 0.440 100 L N 0.553 121.671 121.223 -0.175 0.000 2.012 100 L HA -0.154 4.187 4.340 0.002 0.000 0.210 100 L C 1.860 178.555 176.870 -0.293 0.000 1.073 100 L CA 1.750 56.236 54.840 -0.590 0.000 0.748 100 L CB -0.446 41.000 42.059 -1.022 0.000 0.891 100 L HN 0.049 nan 8.230 nan 0.000 0.431 101 F N -1.716 118.246 119.950 0.021 0.000 2.259 101 F HA -0.112 4.417 4.527 0.002 0.000 0.298 101 F C 2.334 178.240 175.800 0.176 0.000 1.088 101 F CA 1.196 59.270 58.000 0.123 0.000 1.358 101 F CB -0.712 38.369 39.000 0.134 0.000 1.040 101 F HN -0.130 nan 8.300 nan 0.000 0.505 102 V N 0.120 120.230 119.914 0.327 0.000 2.287 102 V HA -0.352 3.769 4.120 0.002 0.000 0.248 102 V C 2.593 178.867 176.094 0.300 0.000 1.053 102 V CA 1.966 64.452 62.300 0.310 0.000 1.027 102 V CB -1.283 30.748 31.823 0.346 0.000 0.646 102 V HN 0.367 nan 8.190 nan 0.000 0.447 103 A N -0.521 122.514 122.820 0.359 0.000 1.902 103 A HA -0.204 4.117 4.320 0.002 0.000 0.217 103 A C 2.247 179.956 177.584 0.208 0.000 1.181 103 A CA 2.140 54.360 52.037 0.306 0.000 0.623 103 A CB -0.566 18.697 19.000 0.437 0.000 0.818 103 A HN 0.521 nan 8.150 nan 0.000 0.443 104 L N -0.253 121.053 121.223 0.138 0.000 2.046 104 L HA -0.132 4.209 4.340 0.002 0.000 0.208 104 L C 2.353 179.294 176.870 0.118 0.000 1.077 104 L CA 1.596 56.475 54.840 0.065 0.000 0.747 104 L CB -0.214 41.821 42.059 -0.040 0.000 0.896 104 L HN 0.193 nan 8.230 nan 0.000 0.432 105 V N 0.016 120.050 119.914 0.201 0.000 2.343 105 V HA -0.275 3.846 4.120 0.002 0.000 0.247 105 V C 2.469 178.657 176.094 0.157 0.000 1.051 105 V CA 2.071 64.495 62.300 0.206 0.000 1.036 105 V CB -0.603 31.380 31.823 0.266 0.000 0.654 105 V HN 0.490 nan 8.190 nan 0.000 0.451 106 E N -0.844 119.455 120.200 0.164 0.000 2.085 106 E HA -0.280 4.071 4.350 0.002 0.000 0.194 106 E C 2.109 178.775 176.600 0.111 0.000 0.994 106 E CA 1.909 58.386 56.400 0.128 0.000 0.801 106 E CB -0.274 29.501 29.700 0.124 0.000 0.743 106 E HN 0.770 nan 8.360 nan 0.000 0.453 107 Y N 0.971 121.280 120.300 0.015 0.000 2.128 107 Y HA -0.256 4.295 4.550 0.002 0.000 0.284 107 Y C 2.229 178.111 175.900 -0.031 0.000 1.154 107 Y CA 1.787 59.880 58.100 -0.012 0.000 1.149 107 Y CB -0.125 38.311 38.460 -0.041 0.000 0.976 107 Y HN -0.034 nan 8.280 nan 0.000 0.505 108 M N -0.264 119.342 119.600 0.009 0.000 2.117 108 M HA -0.228 4.253 4.480 0.002 0.000 0.262 108 M C 2.257 178.592 176.300 0.058 0.000 1.065 108 M CA 1.785 57.023 55.300 -0.103 0.000 1.114 108 M CB -0.319 32.145 32.600 -0.226 0.000 1.361 108 M HN 0.209 nan 8.290 nan 0.000 0.408 109 R N 0.076 120.612 120.500 0.060 0.000 2.096 109 R HA -0.060 4.282 4.340 0.002 0.000 0.235 109 R C 2.231 178.545 176.300 0.024 0.000 1.127 109 R CA 1.485 57.630 56.100 0.074 0.000 0.968 109 R CB -0.498 29.850 30.300 0.080 0.000 0.861 109 R HN 0.363 nan 8.270 nan 0.000 0.440 110 A N 0.811 123.609 122.820 -0.036 0.000 2.066 110 A HA -0.029 4.293 4.320 0.002 0.000 0.218 110 A C 1.290 178.810 177.584 -0.107 0.000 1.157 110 A CA 0.320 52.315 52.037 -0.071 0.000 0.670 110 A CB -0.076 18.870 19.000 -0.090 0.000 0.804 110 A HN 0.228 nan 8.150 nan 0.000 0.453 111 S N -0.951 114.662 115.700 -0.145 0.000 2.584 111 S HA 0.364 4.835 4.470 0.002 0.000 0.270 111 S C 1.408 176.008 174.600 0.000 0.000 1.346 111 S CA 0.043 58.179 58.200 -0.108 0.000 1.018 111 S CB 1.077 64.272 63.200 -0.010 0.000 0.899 111 S HN 0.496 nan 8.310 nan 0.000 0.542 112 G N 1.853 110.654 108.800 0.003 0.000 2.679 112 G HA2 0.070 4.031 3.960 0.002 0.000 0.212 112 G HA3 0.070 4.031 3.960 0.002 0.000 0.212 112 G C 0.177 175.073 174.900 -0.007 0.000 1.137 112 G CA 0.231 45.332 45.100 0.003 0.000 0.787 112 G HN 0.649 nan 8.290 nan 0.000 0.534 113 Q N 0.343 120.139 119.800 -0.006 0.000 2.235 113 Q HA 0.399 4.740 4.340 0.002 0.000 0.250 113 Q C 0.676 176.538 176.000 -0.231 0.000 0.909 113 Q CA -0.218 55.476 55.803 -0.182 0.000 0.910 113 Q CB 1.639 30.149 28.738 -0.380 0.000 1.223 113 Q HN 0.167 nan 8.270 nan 0.000 0.432 114 S N 1.635 117.186 115.700 -0.249 0.000 3.593 114 S HA 0.160 4.631 4.470 0.002 0.000 0.224 114 S C -0.347 174.197 174.600 -0.092 0.000 1.333 114 S CA -0.412 57.716 58.200 -0.121 0.000 1.164 114 S CB -0.947 62.208 63.200 -0.076 0.000 1.281 114 S HN 0.370 nan 8.310 nan 0.000 0.457 115 F N 1.562 121.549 119.950 0.061 0.000 2.496 115 F HA 0.170 4.698 4.527 0.002 0.000 0.344 115 F C 1.285 177.191 175.800 0.178 0.000 1.155 115 F CA -0.553 57.510 58.000 0.105 0.000 1.302 115 F CB 0.384 39.416 39.000 0.054 0.000 1.159 115 F HN 0.219 nan 8.300 nan 0.000 0.595 116 D N 1.120 121.823 120.400 0.505 0.000 2.619 116 D HA 0.032 4.674 4.640 0.002 0.000 0.224 116 D C 1.268 177.884 176.300 0.527 0.000 1.133 116 D CA 0.094 54.343 54.000 0.415 0.000 1.017 116 D CB 0.086 41.099 40.800 0.355 0.000 1.077 116 D HN 0.514 nan 8.370 nan 0.000 0.503 117 S N 2.238 118.190 115.700 0.420 0.000 2.383 117 S HA -0.336 4.135 4.470 0.002 0.000 0.229 117 S C 1.817 176.635 174.600 0.365 0.000 1.030 117 S CA 1.411 59.849 58.200 0.396 0.000 1.002 117 S CB -0.380 62.975 63.200 0.258 0.000 0.829 117 S HN 0.572 nan 8.310 nan 0.000 0.467 118 Q N 1.233 121.186 119.800 0.254 0.000 2.124 118 Q HA -0.079 4.262 4.340 0.002 0.000 0.202 118 Q C 1.999 178.087 176.000 0.147 0.000 0.977 118 Q CA 1.818 57.726 55.803 0.176 0.000 0.850 118 Q CB -0.473 28.334 28.738 0.115 0.000 0.901 118 Q HN 0.579 nan 8.270 nan 0.000 0.429 119 S N -0.266 115.523 115.700 0.149 0.000 2.406 119 S HA -0.085 4.386 4.470 0.002 0.000 0.228 119 S C 1.007 175.569 174.600 -0.063 0.000 1.020 119 S CA 0.980 59.155 58.200 -0.041 0.000 0.965 119 S CB -0.299 62.848 63.200 -0.089 0.000 0.798 119 S HN 0.552 nan 8.310 nan 0.000 0.488 120 W N 1.933 123.422 121.300 0.315 0.000 2.418 120 W HA -0.016 4.645 4.660 0.002 0.000 0.292 120 W C 2.225 178.930 176.519 0.311 0.000 1.213 120 W CA 0.498 58.097 57.345 0.423 0.000 1.283 120 W CB -0.462 29.228 29.460 0.382 0.000 1.119 120 W HN 0.232 nan 8.180 nan 0.000 0.542 121 D N 0.212 120.841 120.400 0.381 0.000 2.104 121 D HA -0.161 4.481 4.640 0.002 0.000 0.194 121 D C 2.081 178.434 176.300 0.088 0.000 0.994 121 D CA 1.399 55.538 54.000 0.232 0.000 0.830 121 D CB -0.083 40.825 40.800 0.181 0.000 0.959 121 D HN 0.073 nan 8.370 nan 0.000 0.452 122 R N -0.726 119.792 120.500 0.031 0.000 2.083 122 R HA -0.140 4.201 4.340 0.002 0.000 0.237 122 R C 2.528 178.754 176.300 -0.123 0.000 1.137 122 R CA 1.112 57.172 56.100 -0.067 0.000 0.951 122 R CB -0.718 29.515 30.300 -0.112 0.000 0.851 122 R HN 0.290 nan 8.270 nan 0.000 0.434 123 F N 1.137 120.906 119.950 -0.303 0.000 2.095 123 F HA -0.187 4.341 4.527 0.002 0.000 0.298 123 F C 2.266 177.804 175.800 -0.436 0.000 1.104 123 F CA 1.740 59.521 58.000 -0.366 0.000 1.232 123 F CB -0.456 38.354 39.000 -0.316 0.000 0.987 123 F HN 0.043 nan 8.300 nan 0.000 0.475 124 G N 0.169 108.618 108.800 -0.586 0.000 2.446 124 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 124 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 124 G C 1.633 176.210 174.900 -0.539 0.000 1.168 124 G CA 1.013 45.511 45.100 -1.003 0.000 0.771 124 G HN 0.345 nan 8.290 nan 0.000 0.551 125 K N 0.350 120.582 120.400 -0.281 0.000 2.057 125 K HA -0.060 4.261 4.320 0.002 0.000 0.207 125 K C 2.366 178.823 176.600 -0.238 0.000 1.049 125 K CA 1.230 57.404 56.287 -0.189 0.000 0.931 125 K CB -0.114 32.324 32.500 -0.105 0.000 0.714 125 K HN 0.144 nan 8.250 nan 0.000 0.440 126 N N 0.994 119.521 118.700 -0.289 0.000 2.188 126 N HA -0.127 4.614 4.740 0.002 0.000 0.184 126 N C 1.698 177.002 175.510 -0.345 0.000 1.018 126 N CA 0.723 53.611 53.050 -0.270 0.000 0.858 126 N CB -0.240 38.108 38.487 -0.233 0.000 0.989 126 N HN 0.036 nan 8.380 nan 0.000 0.426 127 L N 0.960 121.855 121.223 -0.547 0.000 2.017 127 L HA -0.057 4.284 4.340 0.002 0.000 0.208 127 L C 2.047 178.670 176.870 -0.412 0.000 1.073 127 L CA 1.219 55.720 54.840 -0.566 0.000 0.745 127 L CB -0.667 40.876 42.059 -0.860 0.000 0.894 127 L HN -0.112 nan 8.230 nan 0.000 0.432 128 V N -0.202 119.500 119.914 -0.355 0.000 2.287 128 V HA -0.321 3.800 4.120 0.002 0.000 0.248 128 V C 2.785 178.753 176.094 -0.210 0.000 1.053 128 V CA 1.941 64.091 62.300 -0.250 0.000 1.027 128 V CB -0.979 30.754 31.823 -0.150 0.000 0.646 128 V HN 0.769 nan 8.190 nan 0.000 0.447 129 S N 1.010 116.597 115.700 -0.187 0.000 2.368 129 S HA -0.190 4.281 4.470 0.002 0.000 0.225 129 S C 2.108 176.617 174.600 -0.151 0.000 1.030 129 S CA 1.472 59.585 58.200 -0.145 0.000 0.999 129 S CB -0.662 62.463 63.200 -0.125 0.000 0.844 129 S HN 0.600 nan 8.310 nan 0.000 0.459 130 A N 2.021 124.731 122.820 -0.183 0.000 1.933 130 A HA 0.155 4.476 4.320 0.002 0.000 0.218 130 A C 2.349 179.826 177.584 -0.178 0.000 1.175 130 A CA 1.395 53.332 52.037 -0.166 0.000 0.628 130 A CB -0.866 18.030 19.000 -0.173 0.000 0.814 130 A HN 0.546 nan 8.150 nan 0.000 0.444 131 L N -0.603 120.475 121.223 -0.243 0.000 2.083 131 L HA -0.162 4.179 4.340 0.002 0.000 0.209 131 L C 2.858 179.616 176.870 -0.186 0.000 1.083 131 L CA 1.388 56.065 54.840 -0.271 0.000 0.752 131 L CB -0.484 41.303 42.059 -0.453 0.000 0.899 131 L HN 0.316 nan 8.230 nan 0.000 0.433 132 S N -0.529 115.076 115.700 -0.158 0.000 2.356 132 S HA -0.177 4.294 4.470 0.002 0.000 0.223 132 S C 2.192 176.739 174.600 -0.088 0.000 1.032 132 S CA 1.667 59.803 58.200 -0.108 0.000 1.005 132 S CB -0.150 62.994 63.200 -0.092 0.000 0.867 132 S HN 0.373 nan 8.310 nan 0.000 0.449 133 S N 1.520 117.165 115.700 -0.092 0.000 2.399 133 S HA 0.006 4.477 4.470 0.002 0.000 0.231 133 S C 1.991 176.551 174.600 -0.067 0.000 1.022 133 S CA 0.878 59.034 58.200 -0.073 0.000 0.983 133 S CB -0.326 62.831 63.200 -0.073 0.000 0.803 133 S HN 0.597 nan 8.310 nan 0.000 0.480 134 A N 0.276 123.047 122.820 -0.082 0.000 2.206 134 A HA 0.462 4.783 4.320 0.002 0.000 0.211 134 A C 1.682 179.230 177.584 -0.060 0.000 1.158 134 A CA 0.957 52.952 52.037 -0.071 0.000 0.761 134 A CB -0.618 18.331 19.000 -0.085 0.000 0.801 134 A HN 0.866 nan 8.150 nan 0.000 0.473 135 G N -1.825 106.938 108.800 -0.062 0.000 2.184 135 G HA2 -0.217 3.744 3.960 0.002 0.000 0.206 135 G HA3 -0.217 3.744 3.960 0.002 0.000 0.206 135 G C 0.224 175.097 174.900 -0.045 0.000 0.995 135 G CA 0.113 45.185 45.100 -0.046 0.000 0.651 135 G HN 0.610 nan 8.290 nan 0.000 0.511 136 M N 1.454 121.014 119.600 -0.068 0.000 2.228 136 M HA 0.482 4.963 4.480 0.002 0.000 0.351 136 M C 0.855 177.127 176.300 -0.046 0.000 1.233 136 M CA 0.107 55.370 55.300 -0.062 0.000 1.129 136 M CB 0.360 32.891 32.600 -0.116 0.000 1.604 136 M HN 0.185 nan 8.290 nan 0.000 0.457 137 K N 0.000 120.388 120.400 -0.020 0.000 2.780 137 K HA 0.000 4.321 4.320 0.002 0.000 0.191 137 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 137 K CB 0.000 32.503 32.500 0.005 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543