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 3ixf_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATLR GDLRTYAQDI FLAFLNKYPD EKRNFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA STLVQMKQHS GLTTGNFEKL 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 175.039 174.900 0.231 0.000 0.946 1 G CA 0.000 45.196 45.100 0.159 0.000 0.502 2 F N 1.088 121.046 119.950 0.013 0.000 2.095 2 F HA 0.008 4.531 4.527 -0.007 0.000 0.298 2 F C 2.705 178.502 175.800 -0.006 0.000 1.104 2 F CA 2.309 60.260 58.000 -0.083 0.000 1.232 2 F CB 0.158 38.969 39.000 -0.316 0.000 0.987 2 F HN 0.242 nan 8.300 nan 0.000 0.475 3 K N 0.094 120.521 120.400 0.045 0.000 2.063 3 K HA -0.244 4.073 4.320 -0.005 0.000 0.208 3 K C 2.049 178.638 176.600 -0.018 0.000 1.048 3 K CA 1.610 57.869 56.287 -0.046 0.000 0.928 3 K CB -0.867 31.643 32.500 0.017 0.000 0.713 3 K HN 0.345 nan 8.250 nan 0.000 0.442 4 Q N 1.753 121.578 119.800 0.041 0.000 2.096 4 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 4 Q C 1.344 177.390 176.000 0.076 0.000 0.982 4 Q CA 1.881 57.713 55.803 0.049 0.000 0.850 4 Q CB -0.264 28.506 28.738 0.052 0.000 0.901 4 Q HN 0.206 nan 8.270 nan 0.000 0.422 5 D N -0.280 120.221 120.400 0.169 0.000 2.178 5 D HA -0.133 4.504 4.640 -0.005 0.000 0.201 5 D C 1.845 178.257 176.300 0.186 0.000 0.980 5 D CA 1.111 55.287 54.000 0.294 0.000 0.842 5 D CB -0.172 41.036 40.800 0.680 0.000 0.948 5 D HN 0.391 nan 8.370 nan 0.000 0.472 6 I N 0.989 121.614 120.570 0.092 0.000 2.226 6 I HA -0.263 3.904 4.170 -0.005 0.000 0.245 6 I C 2.419 178.549 176.117 0.022 0.000 1.100 6 I CA 1.061 62.374 61.300 0.022 0.000 1.374 6 I CB -0.172 37.753 38.000 -0.126 0.000 1.057 6 I HN -0.058 nan 8.210 nan 0.000 0.413 7 A N 0.202 123.035 122.820 0.021 0.000 1.930 7 A HA -0.160 4.156 4.320 -0.005 0.000 0.217 7 A C 2.367 179.979 177.584 0.046 0.000 1.175 7 A CA 2.131 54.185 52.037 0.029 0.000 0.627 7 A CB -0.972 18.041 19.000 0.022 0.000 0.815 7 A HN 0.357 nan 8.150 nan 0.000 0.443 8 T N 0.697 115.280 114.554 0.048 0.000 2.684 8 T HA -0.133 4.214 4.350 -0.005 0.000 0.267 8 T C 1.807 176.555 174.700 0.081 0.000 1.036 8 T CA 1.641 63.775 62.100 0.057 0.000 1.148 8 T CB -0.407 68.460 68.868 -0.002 0.000 0.863 8 T HN 0.375 nan 8.240 nan 0.000 0.436 9 L N 0.230 121.442 121.223 -0.018 0.000 2.056 9 L HA -0.026 4.310 4.340 -0.005 0.000 0.207 9 L C 2.929 179.867 176.870 0.113 0.000 1.078 9 L CA 1.211 55.989 54.840 -0.103 0.000 0.749 9 L CB -0.457 41.472 42.059 -0.216 0.000 0.901 9 L HN 0.116 nan 8.230 nan 0.000 0.433 10 R N 0.052 120.599 120.500 0.079 0.000 2.152 10 R HA -0.092 4.245 4.340 -0.005 0.000 0.232 10 R C 2.233 178.590 176.300 0.096 0.000 1.117 10 R CA 1.148 57.298 56.100 0.084 0.000 0.981 10 R CB -0.609 29.724 30.300 0.056 0.000 0.870 10 R HN 0.432 nan 8.270 nan 0.000 0.451 11 G N 0.314 109.182 108.800 0.112 0.000 2.509 11 G HA2 -0.205 3.751 3.960 -0.005 0.000 0.218 11 G HA3 -0.205 3.751 3.960 -0.005 0.000 0.218 11 G C 0.313 175.280 174.900 0.111 0.000 1.124 11 G CA 0.614 45.775 45.100 0.102 0.000 0.776 11 G HN 0.209 nan 8.290 nan 0.000 0.547 12 D N -1.340 119.163 120.400 0.173 0.000 3.220 12 D HA 0.126 4.763 4.640 -0.005 0.000 0.309 12 D C 1.309 177.675 176.300 0.109 0.000 1.276 12 D CA -0.491 53.556 54.000 0.080 0.000 0.736 12 D CB -0.205 40.570 40.800 -0.042 0.000 1.304 12 D HN 0.031 nan 8.370 nan 0.000 0.582 13 L N 0.543 121.828 121.223 0.103 0.000 2.027 13 L HA 0.051 4.388 4.340 -0.005 0.000 0.206 13 L C 2.358 179.220 176.870 -0.013 0.000 1.074 13 L CA 1.244 56.137 54.840 0.090 0.000 0.745 13 L CB 0.037 42.141 42.059 0.075 0.000 0.898 13 L HN 0.114 nan 8.230 nan 0.000 0.433 14 R N -1.152 119.328 120.500 -0.033 0.000 2.081 14 R HA -0.168 4.169 4.340 -0.005 0.000 0.235 14 R C 2.086 178.314 176.300 -0.121 0.000 1.131 14 R CA 2.161 58.216 56.100 -0.075 0.000 0.960 14 R CB -0.327 29.946 30.300 -0.045 0.000 0.856 14 R HN 0.363 nan 8.270 nan 0.000 0.436 15 T N -0.192 114.287 114.554 -0.127 0.000 2.701 15 T HA -0.138 4.208 4.350 -0.005 0.000 0.263 15 T C 1.381 175.946 174.700 -0.226 0.000 1.040 15 T CA 1.468 63.459 62.100 -0.182 0.000 1.147 15 T CB -0.409 68.317 68.868 -0.238 0.000 0.865 15 T HN 0.241 nan 8.240 nan 0.000 0.426 16 Y N 1.555 121.744 120.300 -0.185 0.000 2.224 16 Y HA -0.006 4.541 4.550 -0.005 0.000 0.289 16 Y C 2.694 178.213 175.900 -0.634 0.000 1.146 16 Y CA 0.480 58.395 58.100 -0.309 0.000 1.182 16 Y CB -0.953 37.376 38.460 -0.219 0.000 0.983 16 Y HN 0.206 nan 8.280 nan 0.000 0.524 17 A N -0.244 122.220 122.820 -0.594 0.000 1.873 17 A HA -0.227 4.090 4.320 -0.005 0.000 0.215 17 A C 2.138 179.254 177.584 -0.780 0.000 1.186 17 A CA 1.700 52.911 52.037 -1.376 0.000 0.616 17 A CB -0.677 17.822 19.000 -0.835 0.000 0.823 17 A HN 0.519 nan 8.150 nan 0.000 0.442 18 Q N -0.468 119.112 119.800 -0.366 0.000 2.084 18 Q HA -0.187 4.150 4.340 -0.005 0.000 0.202 18 Q C 1.440 177.415 176.000 -0.041 0.000 0.978 18 Q CA 1.533 57.291 55.803 -0.076 0.000 0.844 18 Q CB -0.243 28.527 28.738 0.053 0.000 0.898 18 Q HN 0.587 nan 8.270 nan 0.000 0.426 19 D N 0.457 120.761 120.400 -0.160 0.000 2.183 19 D HA -0.112 4.525 4.640 -0.005 0.000 0.203 19 D C 1.857 177.981 176.300 -0.294 0.000 0.969 19 D CA 0.781 54.700 54.000 -0.134 0.000 0.842 19 D CB -0.081 40.684 40.800 -0.059 0.000 0.957 19 D HN 0.332 nan 8.370 nan 0.000 0.484 20 I N -1.488 118.762 120.570 -0.533 0.000 2.500 20 I HA -0.046 4.121 4.170 -0.005 0.000 0.252 20 I C 1.931 178.029 176.117 -0.031 0.000 1.142 20 I CA 0.809 61.827 61.300 -0.470 0.000 1.451 20 I CB -0.423 37.231 38.000 -0.576 0.000 1.093 20 I HN -0.209 nan 8.210 nan 0.000 0.430 21 F N 1.445 121.316 119.950 -0.132 0.000 2.171 21 F HA -0.075 4.449 4.527 -0.005 0.000 0.300 21 F C 1.950 177.844 175.800 0.157 0.000 1.090 21 F CA 1.686 59.737 58.000 0.085 0.000 1.293 21 F CB -0.481 38.500 39.000 -0.032 0.000 1.013 21 F HN 0.089 nan 8.300 nan 0.000 0.486 22 L N -0.389 120.861 121.223 0.044 0.000 2.056 22 L HA -0.173 4.164 4.340 -0.005 0.000 0.207 22 L C 2.768 179.600 176.870 -0.064 0.000 1.078 22 L CA 1.200 56.004 54.840 -0.059 0.000 0.749 22 L CB -1.164 40.885 42.059 -0.017 0.000 0.901 22 L HN 0.171 nan 8.230 nan 0.000 0.433 23 A N -0.173 122.654 122.820 0.012 0.000 1.933 23 A HA -0.267 4.049 4.320 -0.005 0.000 0.218 23 A C 2.167 179.803 177.584 0.085 0.000 1.175 23 A CA 1.608 53.681 52.037 0.058 0.000 0.628 23 A CB -0.792 18.290 19.000 0.137 0.000 0.814 23 A HN 0.439 nan 8.150 nan 0.000 0.444 24 F N 0.690 120.620 119.950 -0.033 0.000 2.113 24 F HA -0.101 4.424 4.527 -0.004 0.000 0.297 24 F C 1.811 177.616 175.800 0.009 0.000 1.103 24 F CA 1.652 59.681 58.000 0.048 0.000 1.248 24 F CB -0.449 38.575 39.000 0.039 0.000 0.999 24 F HN 0.127 nan 8.300 nan 0.000 0.475 25 L N 0.317 121.254 121.223 -0.478 0.000 2.141 25 L HA -0.211 4.126 4.340 -0.005 0.000 0.209 25 L C 2.058 178.740 176.870 -0.313 0.000 1.094 25 L CA 1.136 55.635 54.840 -0.570 0.000 0.763 25 L CB -0.808 40.934 42.059 -0.528 0.000 0.908 25 L HN 0.211 nan 8.230 nan 0.000 0.437 26 N N 0.035 118.605 118.700 -0.216 0.000 2.354 26 N HA -0.137 4.600 4.740 -0.005 0.000 0.179 26 N C 1.735 177.134 175.510 -0.185 0.000 1.021 26 N CA 0.839 53.791 53.050 -0.162 0.000 0.887 26 N CB 0.056 38.473 38.487 -0.116 0.000 0.974 26 N HN 0.328 nan 8.380 nan 0.000 0.437 27 K N -0.197 120.066 120.400 -0.228 0.000 2.167 27 K HA -0.038 4.279 4.320 -0.005 0.000 0.203 27 K C -0.312 175.916 176.600 -0.619 0.000 1.052 27 K CA 0.846 56.885 56.287 -0.412 0.000 0.956 27 K CB 0.197 32.400 32.500 -0.496 0.000 0.735 27 K HN 0.078 nan 8.250 nan 0.000 0.451 28 Y N 0.315 120.505 120.300 -0.183 0.000 2.658 28 Y HA 0.276 4.823 4.550 -0.005 0.000 0.362 28 Y C -2.097 173.658 175.900 -0.242 0.000 1.017 28 Y CA -2.447 55.537 58.100 -0.194 0.000 1.134 28 Y CB 1.434 39.759 38.460 -0.226 0.000 1.144 28 Y HN 0.090 nan 8.280 nan 0.000 0.655 29 P HA -0.139 nan 4.420 nan 0.000 0.220 29 P C 0.683 177.958 177.300 -0.040 0.000 1.148 29 P CA 1.442 64.495 63.100 -0.079 0.000 0.803 29 P CB 0.551 32.212 31.700 -0.065 0.000 0.782 30 D N -0.087 120.312 120.400 -0.003 0.000 2.310 30 D HA -0.117 4.520 4.640 -0.005 0.000 0.212 30 D C 1.725 178.034 176.300 0.014 0.000 0.965 30 D CA 0.691 54.699 54.000 0.014 0.000 0.879 30 D CB -0.347 40.472 40.800 0.031 0.000 0.921 30 D HN 0.231 nan 8.370 nan 0.000 0.510 31 E N 0.764 120.948 120.200 -0.028 0.000 2.331 31 E HA -0.137 4.210 4.350 -0.005 0.000 0.199 31 E C 1.507 178.191 176.600 0.140 0.000 1.008 31 E CA 0.485 56.882 56.400 -0.005 0.000 0.843 31 E CB -0.069 29.468 29.700 -0.272 0.000 0.761 31 E HN 0.440 nan 8.360 nan 0.000 0.507 32 K N 0.777 121.237 120.400 0.100 0.000 2.515 32 K HA -0.091 4.226 4.320 -0.005 0.000 0.196 32 K C 2.004 178.695 176.600 0.152 0.000 1.038 32 K CA 0.411 56.825 56.287 0.211 0.000 0.967 32 K CB -0.140 32.433 32.500 0.122 0.000 0.780 32 K HN 0.145 nan 8.250 nan 0.000 0.483 33 R N 0.737 121.286 120.500 0.080 0.000 2.200 33 R HA -0.068 4.269 4.340 -0.005 0.000 0.234 33 R C 1.148 177.436 176.300 -0.021 0.000 1.127 33 R CA 1.362 57.479 56.100 0.029 0.000 0.989 33 R CB -0.229 30.081 30.300 0.017 0.000 0.869 33 R HN 0.092 nan 8.270 nan 0.000 0.459 34 N N -0.268 118.400 118.700 -0.054 0.000 2.353 34 N HA 0.042 4.779 4.740 -0.005 0.000 0.185 34 N C -0.745 174.384 175.510 -0.635 0.000 1.098 34 N CA 0.554 53.404 53.050 -0.333 0.000 0.872 34 N CB 0.490 38.719 38.487 -0.430 0.000 0.970 34 N HN 0.197 nan 8.380 nan 0.000 0.467 35 F N 0.322 120.297 119.950 0.042 0.000 2.794 35 F HA 0.224 4.748 4.527 -0.006 0.000 0.353 35 F C 1.180 176.901 175.800 -0.131 0.000 1.371 35 F CA -0.819 57.149 58.000 -0.054 0.000 1.173 35 F CB 0.854 39.938 39.000 0.140 0.000 1.693 35 F HN -0.171 nan 8.300 nan 0.000 0.606 36 K N -0.461 119.926 120.400 -0.022 0.000 2.283 36 K HA -0.073 4.244 4.320 -0.005 0.000 0.202 36 K C 0.777 177.362 176.600 -0.025 0.000 1.048 36 K CA 1.543 57.824 56.287 -0.009 0.000 0.948 36 K CB 0.069 32.558 32.500 -0.017 0.000 0.742 36 K HN 0.251 nan 8.250 nan 0.000 0.458 37 N N -0.021 118.599 118.700 -0.132 0.000 2.515 37 N HA -0.083 4.654 4.740 -0.005 0.000 0.185 37 N C 0.235 175.807 175.510 0.104 0.000 1.109 37 N CA 0.734 53.737 53.050 -0.079 0.000 0.903 37 N CB 0.083 38.485 38.487 -0.141 0.000 0.969 37 N HN 0.346 nan 8.380 nan 0.000 0.450 38 Y N 0.292 120.681 120.300 0.147 0.000 2.458 38 Y HA 0.253 4.800 4.550 -0.006 0.000 0.256 38 Y C 0.943 176.856 175.900 0.022 0.000 1.159 38 Y CA -1.060 57.092 58.100 0.087 0.000 1.261 38 Y CB -0.467 38.083 38.460 0.150 0.000 1.119 38 Y HN -0.280 nan 8.280 nan 0.000 0.524 39 V N 0.686 120.691 119.914 0.151 0.000 2.763 39 V HA 0.285 4.402 4.120 -0.005 0.000 0.306 39 V C 1.341 177.463 176.094 0.046 0.000 1.059 39 V CA 0.914 63.258 62.300 0.075 0.000 1.138 39 V CB 0.334 32.188 31.823 0.051 0.000 0.940 39 V HN 0.670 nan 8.190 nan 0.000 0.489 40 G N 3.103 111.912 108.800 0.016 0.000 2.176 40 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.252 40 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.252 40 G C -0.032 174.859 174.900 -0.015 0.000 1.024 40 G CA 0.029 45.128 45.100 -0.001 0.000 0.755 40 G HN 0.528 nan 8.290 nan 0.000 0.507 41 K N 0.608 120.990 120.400 -0.030 0.000 2.378 41 K HA 0.622 4.939 4.320 -0.005 0.000 0.252 41 K C 0.586 177.122 176.600 -0.107 0.000 0.931 41 K CA -0.076 56.170 56.287 -0.068 0.000 0.794 41 K CB 1.828 34.281 32.500 -0.080 0.000 1.181 41 K HN 0.498 nan 8.250 nan 0.000 0.425 42 S N 0.680 116.313 115.700 -0.111 0.000 2.600 42 S HA 0.118 4.585 4.470 -0.005 0.000 0.265 42 S C 0.605 175.093 174.600 -0.187 0.000 1.325 42 S CA -0.251 57.875 58.200 -0.124 0.000 1.002 42 S CB 0.681 63.824 63.200 -0.096 0.000 0.921 42 S HN 0.426 nan 8.310 nan 0.000 0.554 43 D N 0.608 120.900 120.400 -0.179 0.000 2.123 43 D HA -0.107 4.529 4.640 -0.005 0.000 0.196 43 D C 2.035 178.196 176.300 -0.231 0.000 0.992 43 D CA 1.318 55.181 54.000 -0.230 0.000 0.833 43 D CB -0.243 40.465 40.800 -0.152 0.000 0.954 43 D HN 0.513 nan 8.370 nan 0.000 0.455 44 Q N 0.440 120.146 119.800 -0.156 0.000 2.167 44 Q HA -0.100 4.237 4.340 -0.005 0.000 0.202 44 Q C 2.023 177.936 176.000 -0.145 0.000 0.970 44 Q CA 0.844 56.570 55.803 -0.129 0.000 0.855 44 Q CB -0.145 28.541 28.738 -0.087 0.000 0.911 44 Q HN 0.528 nan 8.270 nan 0.000 0.438 45 E N 0.327 120.434 120.200 -0.155 0.000 2.106 45 E HA -0.094 4.253 4.350 -0.005 0.000 0.192 45 E C 2.108 178.576 176.600 -0.222 0.000 0.984 45 E CA 0.535 56.847 56.400 -0.146 0.000 0.806 45 E CB -0.032 29.601 29.700 -0.112 0.000 0.750 45 E HN 0.230 nan 8.360 nan 0.000 0.458 46 L N 0.826 121.813 121.223 -0.393 0.000 2.141 46 L HA -0.155 4.182 4.340 -0.005 0.000 0.209 46 L C 2.199 178.708 176.870 -0.601 0.000 1.094 46 L CA 1.061 55.459 54.840 -0.737 0.000 0.763 46 L CB -0.180 41.040 42.059 -1.399 0.000 0.908 46 L HN -0.005 nan 8.230 nan 0.000 0.437 47 K N -1.005 119.176 120.400 -0.366 0.000 2.442 47 K HA -0.043 4.273 4.320 -0.005 0.000 0.198 47 K C 1.504 178.078 176.600 -0.043 0.000 1.042 47 K CA 0.557 56.779 56.287 -0.108 0.000 0.958 47 K CB 0.094 32.543 32.500 -0.085 0.000 0.766 47 K HN 0.018 nan 8.250 nan 0.000 0.474 48 S N 0.234 115.889 115.700 -0.075 0.000 2.664 48 S HA 0.294 4.760 4.470 -0.005 0.000 0.245 48 S C -0.333 174.258 174.600 -0.015 0.000 1.019 48 S CA -0.369 57.812 58.200 -0.032 0.000 0.996 48 S CB 0.254 63.433 63.200 -0.035 0.000 0.878 48 S HN 0.113 nan 8.310 nan 0.000 0.493 49 M N 1.200 120.795 119.600 -0.009 0.000 2.088 49 M HA 0.403 4.880 4.480 -0.005 0.000 0.346 49 M C 1.179 177.526 176.300 0.077 0.000 1.111 49 M CA -0.417 54.906 55.300 0.037 0.000 1.017 49 M CB 1.525 34.153 32.600 0.046 0.000 1.568 49 M HN 0.230 nan 8.290 nan 0.000 0.445 50 A N 4.155 127.010 122.820 0.057 0.000 1.917 50 A HA -0.165 4.152 4.320 -0.005 0.000 0.219 50 A C 1.961 179.564 177.584 0.031 0.000 1.182 50 A CA 1.731 53.797 52.037 0.049 0.000 0.633 50 A CB -0.320 18.704 19.000 0.041 0.000 0.819 50 A HN 0.855 nan 8.150 nan 0.000 0.448 51 K N -1.671 118.726 120.400 -0.006 0.000 2.063 51 K HA -0.165 4.152 4.320 -0.005 0.000 0.208 51 K C 1.836 178.328 176.600 -0.181 0.000 1.048 51 K CA 1.630 57.763 56.287 -0.256 0.000 0.928 51 K CB -0.417 31.922 32.500 -0.270 0.000 0.713 51 K HN 0.531 nan 8.250 nan 0.000 0.442 52 F N 1.483 121.374 119.950 -0.098 0.000 2.095 52 F HA -0.185 4.339 4.527 -0.005 0.000 0.298 52 F C 2.188 177.926 175.800 -0.103 0.000 1.104 52 F CA 1.982 59.863 58.000 -0.198 0.000 1.232 52 F CB -0.604 38.112 39.000 -0.473 0.000 0.987 52 F HN 0.020 nan 8.300 nan 0.000 0.475 53 G N -0.585 108.246 108.800 0.051 0.000 2.402 53 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.216 53 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.216 53 G C 1.295 176.164 174.900 -0.052 0.000 1.162 53 G CA 0.969 46.059 45.100 -0.016 0.000 0.777 53 G HN 0.326 nan 8.290 nan 0.000 0.539 54 D N -0.023 120.386 120.400 0.015 0.000 2.103 54 D HA -0.024 4.613 4.640 -0.005 0.000 0.199 54 D C 2.132 178.512 176.300 0.134 0.000 0.978 54 D CA 0.757 54.804 54.000 0.078 0.000 0.829 54 D CB -0.454 40.422 40.800 0.127 0.000 0.981 54 D HN 0.495 nan 8.370 nan 0.000 0.464 55 H N -0.015 119.030 119.070 -0.043 0.000 2.357 55 H HA -0.078 4.475 4.556 -0.005 0.000 0.301 55 H C 2.264 177.495 175.328 -0.162 0.000 1.082 55 H CA 1.593 57.608 56.048 -0.054 0.000 1.342 55 H CB 0.168 29.942 29.762 0.018 0.000 1.389 55 H HN 0.218 nan 8.280 nan 0.000 0.511 56 T N -0.964 113.472 114.554 -0.196 0.000 2.821 56 T HA -0.143 4.204 4.350 -0.005 0.000 0.267 56 T C 1.836 176.473 174.700 -0.104 0.000 1.046 56 T CA 1.191 63.072 62.100 -0.366 0.000 1.139 56 T CB -0.121 68.338 68.868 -0.682 0.000 0.871 56 T HN 0.362 nan 8.240 nan 0.000 0.454 57 E N 1.190 121.341 120.200 -0.081 0.000 2.077 57 E HA -0.154 4.192 4.350 -0.005 0.000 0.193 57 E C 2.330 178.963 176.600 0.056 0.000 0.989 57 E CA 1.074 57.472 56.400 -0.003 0.000 0.800 57 E CB -0.056 29.638 29.700 -0.011 0.000 0.746 57 E HN 0.550 nan 8.360 nan 0.000 0.452 58 K N -0.054 120.363 120.400 0.029 0.000 2.097 58 K HA -0.130 4.187 4.320 -0.005 0.000 0.206 58 K C 2.116 178.729 176.600 0.022 0.000 1.049 58 K CA 1.127 57.427 56.287 0.022 0.000 0.933 58 K CB -0.027 32.469 32.500 -0.006 0.000 0.717 58 K HN 0.013 nan 8.250 nan 0.000 0.442 59 V N 0.700 120.618 119.914 0.007 0.000 2.287 59 V HA -0.250 3.866 4.120 -0.005 0.000 0.248 59 V C 1.916 177.966 176.094 -0.073 0.000 1.053 59 V CA 1.838 64.111 62.300 -0.044 0.000 1.027 59 V CB -0.476 31.269 31.823 -0.131 0.000 0.646 59 V HN 0.210 nan 8.190 nan 0.000 0.447 60 F N 0.287 120.190 119.950 -0.078 0.000 2.259 60 F HA -0.072 4.452 4.527 -0.004 0.000 0.298 60 F C 2.365 178.165 175.800 0.000 0.000 1.088 60 F CA 1.071 59.046 58.000 -0.041 0.000 1.358 60 F CB -0.433 38.520 39.000 -0.079 0.000 1.040 60 F HN 0.187 nan 8.300 nan 0.000 0.505 61 N N 0.462 119.248 118.700 0.143 0.000 2.069 61 N HA -0.180 4.557 4.740 -0.005 0.000 0.191 61 N C 1.880 177.431 175.510 0.068 0.000 1.031 61 N CA 1.162 54.266 53.050 0.090 0.000 0.852 61 N CB -0.720 37.804 38.487 0.061 0.000 1.018 61 N HN 0.222 nan 8.380 nan 0.000 0.423 62 L N 0.816 122.070 121.223 0.051 0.000 2.109 62 L HA 0.098 4.435 4.340 -0.005 0.000 0.207 62 L C 2.207 179.127 176.870 0.082 0.000 1.086 62 L CA 1.222 56.095 54.840 0.056 0.000 0.760 62 L CB -0.594 41.493 42.059 0.048 0.000 0.910 62 L HN 0.141 nan 8.230 nan 0.000 0.437 63 M N -1.486 118.148 119.600 0.057 0.000 2.106 63 M HA -0.264 4.213 4.480 -0.005 0.000 0.259 63 M C 1.944 178.344 176.300 0.166 0.000 1.068 63 M CA 1.818 57.194 55.300 0.128 0.000 1.100 63 M CB -0.029 32.531 32.600 -0.067 0.000 1.351 63 M HN 0.302 nan 8.290 nan 0.000 0.404 64 M N -0.201 119.464 119.600 0.109 0.000 2.254 64 M HA -0.126 4.351 4.480 -0.005 0.000 0.265 64 M C 1.721 178.048 176.300 0.046 0.000 1.066 64 M CA 1.523 56.873 55.300 0.083 0.000 1.123 64 M CB -1.307 31.340 32.600 0.078 0.000 1.388 64 M HN 0.339 nan 8.290 nan 0.000 0.425 65 E N -0.141 120.096 120.200 0.062 0.000 2.077 65 E HA -0.129 4.217 4.350 -0.005 0.000 0.193 65 E C 2.149 178.791 176.600 0.070 0.000 0.989 65 E CA 1.139 57.569 56.400 0.051 0.000 0.800 65 E CB -0.050 29.681 29.700 0.051 0.000 0.746 65 E HN 0.238 nan 8.360 nan 0.000 0.452 66 V N 1.429 121.419 119.914 0.126 0.000 2.343 66 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 66 V C 2.324 178.532 176.094 0.190 0.000 1.051 66 V CA 1.882 64.299 62.300 0.196 0.000 1.036 66 V CB -0.692 31.307 31.823 0.293 0.000 0.654 66 V HN 0.316 nan 8.190 nan 0.000 0.451 67 A N -0.329 122.513 122.820 0.038 0.000 1.898 67 A HA -0.270 4.047 4.320 -0.005 0.000 0.216 67 A C 2.139 179.648 177.584 -0.124 0.000 1.181 67 A CA 1.918 53.749 52.037 -0.343 0.000 0.620 67 A CB -0.656 17.952 19.000 -0.653 0.000 0.819 67 A HN 0.527 nan 8.150 nan 0.000 0.442 68 D N -0.374 119.975 120.400 -0.085 0.000 2.144 68 D HA -0.115 4.521 4.640 -0.005 0.000 0.199 68 D C 2.027 178.332 176.300 0.009 0.000 0.984 68 D CA 0.979 54.952 54.000 -0.045 0.000 0.834 68 D CB -0.172 40.614 40.800 -0.023 0.000 0.955 68 D HN 0.436 nan 8.370 nan 0.000 0.465 69 R N -0.050 120.470 120.500 0.034 0.000 2.299 69 R HA 0.248 4.584 4.340 -0.005 0.000 0.197 69 R C 0.871 177.206 176.300 0.057 0.000 0.971 69 R CA 0.047 56.173 56.100 0.044 0.000 1.030 69 R CB 0.228 30.556 30.300 0.047 0.000 0.932 69 R HN 0.029 nan 8.270 nan 0.000 0.477 70 A N 0.895 123.766 122.820 0.085 0.000 2.346 70 A HA 0.239 4.555 4.320 -0.005 0.000 0.252 70 A C -0.053 177.555 177.584 0.040 0.000 1.089 70 A CA 0.280 52.372 52.037 0.091 0.000 0.797 70 A CB 0.550 19.642 19.000 0.154 0.000 1.047 70 A HN 0.052 nan 8.150 nan 0.000 0.494 71 T N 1.396 115.954 114.554 0.007 0.000 2.786 71 T HA 0.474 4.821 4.350 -0.005 0.000 0.283 71 T C -0.967 173.696 174.700 -0.063 0.000 0.992 71 T CA 0.032 62.119 62.100 -0.020 0.000 0.954 71 T CB 0.785 69.641 68.868 -0.019 0.000 0.934 71 T HN 0.693 nan 8.240 nan 0.000 0.440 72 D N 1.304 121.650 120.400 -0.090 0.000 2.686 72 D HA -0.182 4.455 4.640 -0.005 0.000 0.235 72 D C 0.748 176.902 176.300 -0.243 0.000 1.160 72 D CA 0.684 54.593 54.000 -0.152 0.000 0.645 72 D CB -1.767 38.970 40.800 -0.106 0.000 1.039 72 D HN 0.918 nan 8.370 nan 0.000 0.423 73 C N -2.702 116.382 119.300 -0.359 0.000 4.392 73 C HA -0.200 4.256 4.460 -0.005 0.000 0.280 73 C C 0.778 175.712 174.990 -0.094 0.000 1.381 73 C CA 0.288 59.041 59.018 -0.441 0.000 1.871 73 C CB -2.296 25.049 27.740 -0.658 0.000 1.323 73 C HN 0.461 nan 8.230 nan 0.000 0.772 74 V N 2.712 122.590 119.914 -0.059 0.000 2.328 74 V HA 0.436 4.553 4.120 -0.005 0.000 0.278 74 V C -1.319 174.787 176.094 0.020 0.000 1.021 74 V CA -1.014 61.261 62.300 -0.042 0.000 0.838 74 V CB 1.539 33.321 31.823 -0.068 0.000 0.999 74 V HN 0.164 nan 8.190 nan 0.000 0.447 75 P HA 0.221 nan 4.420 nan 0.000 0.274 75 P C -0.206 177.103 177.300 0.015 0.000 1.237 75 P CA -0.389 62.759 63.100 0.080 0.000 0.793 75 P CB 1.024 32.748 31.700 0.040 0.000 0.977 76 L N 1.005 122.246 121.223 0.030 0.000 2.483 76 L HA 0.030 4.367 4.340 -0.005 0.000 0.276 76 L C 2.040 178.901 176.870 -0.015 0.000 1.213 76 L CA -0.195 54.648 54.840 0.006 0.000 0.843 76 L CB -0.011 42.057 42.059 0.015 0.000 1.107 76 L HN 0.459 nan 8.230 nan 0.000 0.487 77 A N 1.811 124.616 122.820 -0.025 0.000 1.972 77 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 77 A C 2.309 179.876 177.584 -0.029 0.000 1.169 77 A CA 1.778 53.793 52.037 -0.036 0.000 0.635 77 A CB -0.580 18.398 19.000 -0.035 0.000 0.810 77 A HN 0.910 nan 8.150 nan 0.000 0.446 78 S N 0.089 115.779 115.700 -0.016 0.000 2.399 78 S HA -0.182 4.285 4.470 -0.005 0.000 0.231 78 S C 1.428 176.023 174.600 -0.008 0.000 1.022 78 S CA 1.382 59.575 58.200 -0.011 0.000 0.983 78 S CB -0.433 62.765 63.200 -0.004 0.000 0.803 78 S HN 0.525 nan 8.310 nan 0.000 0.480 79 D N 2.227 122.627 120.400 0.000 0.000 2.123 79 D HA 0.125 4.762 4.640 -0.005 0.000 0.200 79 D C 2.322 178.616 176.300 -0.010 0.000 0.976 79 D CA 1.339 55.346 54.000 0.012 0.000 0.831 79 D CB -0.611 40.215 40.800 0.042 0.000 0.974 79 D HN 0.520 nan 8.370 nan 0.000 0.469 80 A N 0.489 123.283 122.820 -0.043 0.000 1.902 80 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 80 A C 2.376 179.916 177.584 -0.074 0.000 1.181 80 A CA 2.013 53.996 52.037 -0.090 0.000 0.623 80 A CB -0.776 18.152 19.000 -0.120 0.000 0.818 80 A HN 0.193 nan 8.150 nan 0.000 0.443 81 S N -0.967 114.702 115.700 -0.051 0.000 2.365 81 S HA -0.175 4.292 4.470 -0.005 0.000 0.225 81 S C 2.115 176.702 174.600 -0.022 0.000 1.039 81 S CA 2.235 60.411 58.200 -0.039 0.000 1.033 81 S CB -0.620 62.562 63.200 -0.030 0.000 0.887 81 S HN 0.663 nan 8.310 nan 0.000 0.447 82 T N 2.487 117.034 114.554 -0.011 0.000 2.699 82 T HA -0.082 4.265 4.350 -0.005 0.000 0.268 82 T C 1.667 176.378 174.700 0.017 0.000 1.036 82 T CA 1.543 63.642 62.100 -0.001 0.000 1.147 82 T CB -0.370 68.501 68.868 0.005 0.000 0.862 82 T HN 0.324 nan 8.240 nan 0.000 0.446 83 L N 0.394 121.640 121.223 0.039 0.000 2.156 83 L HA -0.009 4.327 4.340 -0.005 0.000 0.208 83 L C 2.561 179.538 176.870 0.178 0.000 1.095 83 L CA 0.537 55.465 54.840 0.148 0.000 0.770 83 L CB -0.402 41.709 42.059 0.086 0.000 0.914 83 L HN 0.151 nan 8.230 nan 0.000 0.439 84 V N -0.835 119.093 119.914 0.023 0.000 2.453 84 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 84 V C 2.267 178.390 176.094 0.048 0.000 1.048 84 V CA 1.312 63.619 62.300 0.011 0.000 1.049 84 V CB -0.341 31.453 31.823 -0.047 0.000 0.672 84 V HN 0.449 nan 8.190 nan 0.000 0.457 85 Q N -1.152 118.662 119.800 0.023 0.000 2.424 85 Q HA 0.223 4.560 4.340 -0.005 0.000 0.204 85 Q C 0.944 176.943 176.000 -0.003 0.000 0.933 85 Q CA 0.098 55.906 55.803 0.008 0.000 0.929 85 Q CB -0.110 28.624 28.738 -0.007 0.000 1.037 85 Q HN 0.530 nan 8.270 nan 0.000 0.511 86 M N 1.080 120.668 119.600 -0.019 0.000 2.260 86 M HA -0.071 4.406 4.480 -0.005 0.000 0.348 86 M C 1.524 177.785 176.300 -0.064 0.000 1.342 86 M CA 0.416 55.657 55.300 -0.097 0.000 1.040 86 M CB 0.535 32.962 32.600 -0.287 0.000 1.810 86 M HN -0.055 nan 8.290 nan 0.000 0.453 87 K N 2.252 122.615 120.400 -0.061 0.000 2.074 87 K HA -0.247 4.070 4.320 -0.005 0.000 0.209 87 K C 1.427 178.012 176.600 -0.025 0.000 1.048 87 K CA 1.987 58.255 56.287 -0.031 0.000 0.926 87 K CB 0.165 32.645 32.500 -0.032 0.000 0.713 87 K HN 0.656 nan 8.250 nan 0.000 0.444 88 Q N -0.999 118.755 119.800 -0.077 0.000 2.364 88 Q HA -0.116 4.221 4.340 -0.005 0.000 0.209 88 Q C 0.676 176.739 176.000 0.105 0.000 0.977 88 Q CA 1.265 57.043 55.803 -0.042 0.000 0.885 88 Q CB 0.001 28.668 28.738 -0.119 0.000 0.941 88 Q HN 0.548 nan 8.270 nan 0.000 0.464 89 H N -1.093 117.997 119.070 0.034 0.000 2.542 89 H HA 0.158 4.711 4.556 -0.006 0.000 0.283 89 H C 1.625 176.986 175.328 0.055 0.000 1.059 89 H CA 0.119 56.211 56.048 0.074 0.000 1.162 89 H CB 0.632 30.480 29.762 0.144 0.000 1.539 89 H HN 0.305 nan 8.280 nan 0.000 0.543 90 S N 0.173 115.952 115.700 0.133 0.000 2.374 90 S HA -0.160 4.307 4.470 -0.005 0.000 0.227 90 S C 2.127 176.766 174.600 0.066 0.000 1.037 90 S CA 1.283 59.529 58.200 0.076 0.000 1.024 90 S CB -0.574 62.649 63.200 0.038 0.000 0.861 90 S HN 0.440 nan 8.310 nan 0.000 0.456 91 G N 1.088 109.922 108.800 0.056 0.000 3.383 91 G HA2 0.507 4.464 3.960 -0.005 0.000 0.251 91 G HA3 0.507 4.464 3.960 -0.005 0.000 0.251 91 G C 0.023 174.950 174.900 0.044 0.000 1.203 91 G CA -0.452 44.669 45.100 0.036 0.000 0.852 91 G HN 0.437 nan 8.290 nan 0.000 0.531 92 L N -0.229 121.040 121.223 0.076 0.000 2.330 92 L HA 0.627 4.964 4.340 -0.005 0.000 0.271 92 L C 0.208 177.144 176.870 0.111 0.000 1.013 92 L CA -0.719 54.181 54.840 0.101 0.000 0.816 92 L CB 2.336 44.489 42.059 0.157 0.000 1.287 92 L HN 0.010 nan 8.230 nan 0.000 0.435 93 T N -1.869 112.759 114.554 0.122 0.000 2.940 93 T HA 0.228 4.575 4.350 -0.005 0.000 0.288 93 T C 1.100 175.900 174.700 0.167 0.000 1.045 93 T CA 0.153 62.313 62.100 0.099 0.000 1.018 93 T CB 1.606 70.512 68.868 0.063 0.000 1.151 93 T HN 0.821 nan 8.240 nan 0.000 0.529 94 T N -0.422 114.186 114.554 0.090 0.000 2.881 94 T HA 0.054 4.401 4.350 -0.005 0.000 0.270 94 T C 2.174 176.978 174.700 0.174 0.000 1.068 94 T CA 1.540 63.705 62.100 0.108 0.000 1.131 94 T CB -1.021 67.840 68.868 -0.011 0.000 0.871 94 T HN 0.736 nan 8.240 nan 0.000 0.479 95 G N 1.821 110.687 108.800 0.110 0.000 2.469 95 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.220 95 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.220 95 G C 1.494 176.440 174.900 0.077 0.000 1.136 95 G CA 1.055 46.200 45.100 0.077 0.000 0.759 95 G HN 0.653 nan 8.290 nan 0.000 0.562 96 N N 0.036 118.802 118.700 0.110 0.000 2.120 96 N HA -0.061 4.676 4.740 -0.005 0.000 0.188 96 N C 1.842 177.291 175.510 -0.102 0.000 1.024 96 N CA 1.299 54.371 53.050 0.035 0.000 0.852 96 N CB -0.321 38.152 38.487 -0.024 0.000 1.003 96 N HN 0.402 nan 8.380 nan 0.000 0.424 97 F N 1.195 121.127 119.950 -0.029 0.000 2.206 97 F HA -0.047 4.478 4.527 -0.004 0.000 0.298 97 F C 2.554 178.409 175.800 0.092 0.000 1.090 97 F CA 0.753 58.754 58.000 0.003 0.000 1.323 97 F CB -0.217 38.783 39.000 0.000 0.000 1.028 97 F HN 0.053 nan 8.300 nan 0.000 0.492 98 E N 1.393 121.728 120.200 0.224 0.000 2.065 98 E HA -0.262 4.084 4.350 -0.005 0.000 0.201 98 E C 1.952 178.618 176.600 0.110 0.000 1.016 98 E CA 1.704 58.195 56.400 0.152 0.000 0.818 98 E CB -0.144 29.607 29.700 0.085 0.000 0.749 98 E HN 0.391 nan 8.360 nan 0.000 0.453 99 K N 0.045 120.428 120.400 -0.027 0.000 2.155 99 K HA -0.115 4.202 4.320 -0.005 0.000 0.203 99 K C 2.243 178.848 176.600 0.007 0.000 1.052 99 K CA 0.738 56.906 56.287 -0.198 0.000 0.948 99 K CB -0.175 31.894 32.500 -0.717 0.000 0.728 99 K HN 0.069 nan 8.250 nan 0.000 0.448 100 L N 0.391 121.444 121.223 -0.283 0.000 2.017 100 L HA -0.117 4.219 4.340 -0.005 0.000 0.208 100 L C 1.743 178.392 176.870 -0.368 0.000 1.073 100 L CA 1.739 56.153 54.840 -0.710 0.000 0.745 100 L CB -0.406 40.961 42.059 -1.153 0.000 0.894 100 L HN 0.034 nan 8.230 nan 0.000 0.432 101 F N -1.477 118.460 119.950 -0.022 0.000 2.234 101 F HA -0.136 4.389 4.527 -0.004 0.000 0.299 101 F C 2.336 178.231 175.800 0.157 0.000 1.087 101 F CA 1.260 59.319 58.000 0.099 0.000 1.340 101 F CB -0.686 38.383 39.000 0.113 0.000 1.031 101 F HN -0.111 nan 8.300 nan 0.000 0.500 102 V N 0.043 120.130 119.914 0.288 0.000 2.287 102 V HA -0.356 3.760 4.120 -0.005 0.000 0.248 102 V C 2.569 178.827 176.094 0.275 0.000 1.053 102 V CA 1.996 64.468 62.300 0.287 0.000 1.027 102 V CB -1.266 30.750 31.823 0.322 0.000 0.646 102 V HN 0.371 nan 8.190 nan 0.000 0.447 103 A N -0.624 122.386 122.820 0.316 0.000 1.930 103 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 103 A C 2.241 179.933 177.584 0.181 0.000 1.175 103 A CA 1.956 54.163 52.037 0.284 0.000 0.627 103 A CB -0.517 18.732 19.000 0.415 0.000 0.815 103 A HN 0.519 nan 8.150 nan 0.000 0.443 104 L N -0.259 121.012 121.223 0.081 0.000 2.046 104 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 104 L C 2.323 179.242 176.870 0.082 0.000 1.077 104 L CA 1.489 56.330 54.840 0.001 0.000 0.747 104 L CB -0.202 41.756 42.059 -0.168 0.000 0.896 104 L HN 0.193 nan 8.230 nan 0.000 0.432 105 V N 0.061 120.080 119.914 0.176 0.000 2.343 105 V HA -0.291 3.826 4.120 -0.005 0.000 0.247 105 V C 2.502 178.690 176.094 0.156 0.000 1.051 105 V CA 2.161 64.579 62.300 0.196 0.000 1.036 105 V CB -0.564 31.415 31.823 0.260 0.000 0.654 105 V HN 0.551 nan 8.190 nan 0.000 0.451 106 E N -0.797 119.501 120.200 0.163 0.000 2.077 106 E HA -0.271 4.075 4.350 -0.005 0.000 0.193 106 E C 2.164 178.838 176.600 0.123 0.000 0.989 106 E CA 1.584 58.063 56.400 0.131 0.000 0.800 106 E CB -0.209 29.567 29.700 0.126 0.000 0.746 106 E HN 0.733 nan 8.360 nan 0.000 0.452 107 Y N 0.739 121.050 120.300 0.018 0.000 2.181 107 Y HA -0.232 4.314 4.550 -0.005 0.000 0.288 107 Y C 2.190 178.077 175.900 -0.021 0.000 1.146 107 Y CA 1.951 60.048 58.100 -0.005 0.000 1.164 107 Y CB -0.089 38.352 38.460 -0.032 0.000 0.982 107 Y HN 0.025 nan 8.280 nan 0.000 0.515 108 M N -0.349 119.286 119.600 0.060 0.000 2.080 108 M HA -0.252 4.224 4.480 -0.005 0.000 0.260 108 M C 2.287 178.645 176.300 0.096 0.000 1.068 108 M CA 1.849 57.121 55.300 -0.046 0.000 1.109 108 M CB -0.345 32.125 32.600 -0.217 0.000 1.342 108 M HN 0.177 nan 8.290 nan 0.000 0.405 109 R N -0.093 120.455 120.500 0.079 0.000 2.115 109 R HA -0.044 4.293 4.340 -0.005 0.000 0.230 109 R C 2.156 178.475 176.300 0.032 0.000 1.111 109 R CA 1.390 57.541 56.100 0.084 0.000 0.976 109 R CB -0.341 30.011 30.300 0.088 0.000 0.870 109 R HN 0.362 nan 8.270 nan 0.000 0.445 110 A N 0.444 123.246 122.820 -0.029 0.000 2.119 110 A HA 0.012 4.329 4.320 -0.005 0.000 0.216 110 A C 1.186 178.704 177.584 -0.110 0.000 1.152 110 A CA 0.151 52.146 52.037 -0.069 0.000 0.708 110 A CB 0.017 18.964 19.000 -0.088 0.000 0.805 110 A HN 0.198 nan 8.150 nan 0.000 0.460 111 S N -0.856 114.762 115.700 -0.137 0.000 2.600 111 S HA 0.389 4.856 4.470 -0.005 0.000 0.265 111 S C 1.092 175.687 174.600 -0.009 0.000 1.325 111 S CA 0.110 58.248 58.200 -0.103 0.000 1.002 111 S CB 0.903 64.111 63.200 0.013 0.000 0.921 111 S HN 0.527 nan 8.310 nan 0.000 0.554 112 G N 1.293 110.090 108.800 -0.006 0.000 3.591 112 G HA2 0.269 4.225 3.960 -0.005 0.000 0.282 112 G HA3 0.269 4.225 3.960 -0.005 0.000 0.282 112 G C -0.118 174.771 174.900 -0.019 0.000 1.238 112 G CA -0.148 44.948 45.100 -0.006 0.000 0.993 112 G HN 0.563 nan 8.290 nan 0.000 0.542 113 Q N 0.071 119.851 119.800 -0.032 0.000 2.353 113 Q HA 0.478 4.815 4.340 -0.005 0.000 0.268 113 Q C 0.230 175.999 176.000 -0.385 0.000 1.045 113 Q CA -0.681 54.986 55.803 -0.226 0.000 0.811 113 Q CB 1.688 30.291 28.738 -0.224 0.000 1.305 113 Q HN -0.040 nan 8.270 nan 0.000 0.447 114 S N 5.112 120.604 115.700 -0.347 0.000 3.613 114 S HA 0.201 4.668 4.470 -0.005 0.000 0.220 114 S C -0.571 173.958 174.600 -0.118 0.000 1.261 114 S CA -0.177 57.916 58.200 -0.177 0.000 1.143 114 S CB -1.248 61.888 63.200 -0.108 0.000 1.315 114 S HN 0.486 nan 8.310 nan 0.000 0.450 115 F N 1.168 121.161 119.950 0.072 0.000 2.406 115 F HA 0.226 4.750 4.527 -0.006 0.000 0.327 115 F C 1.072 176.986 175.800 0.191 0.000 1.153 115 F CA -0.794 57.279 58.000 0.122 0.000 1.218 115 F CB 0.468 39.508 39.000 0.066 0.000 1.215 115 F HN 0.162 nan 8.300 nan 0.000 0.570 116 D N 0.958 121.669 120.400 0.518 0.000 2.517 116 D HA 0.101 4.737 4.640 -0.005 0.000 0.220 116 D C 0.710 177.316 176.300 0.511 0.000 1.158 116 D CA 0.201 54.443 54.000 0.403 0.000 0.992 116 D CB 0.387 41.397 40.800 0.350 0.000 1.058 116 D HN 0.385 nan 8.370 nan 0.000 0.516 117 S N 2.144 118.088 115.700 0.407 0.000 2.399 117 S HA -0.194 4.272 4.470 -0.005 0.000 0.231 117 S C 1.778 176.588 174.600 0.350 0.000 1.022 117 S CA 0.927 59.365 58.200 0.398 0.000 0.983 117 S CB 0.040 63.398 63.200 0.264 0.000 0.803 117 S HN 0.592 nan 8.310 nan 0.000 0.480 118 Q N 0.857 120.802 119.800 0.241 0.000 2.124 118 Q HA -0.041 4.295 4.340 -0.005 0.000 0.202 118 Q C 2.323 178.391 176.000 0.115 0.000 0.977 118 Q CA 1.470 57.367 55.803 0.156 0.000 0.850 118 Q CB -0.266 28.534 28.738 0.103 0.000 0.901 118 Q HN 0.369 nan 8.270 nan 0.000 0.429 119 S N -0.066 115.694 115.700 0.099 0.000 2.387 119 S HA -0.113 4.354 4.470 -0.005 0.000 0.226 119 S C 1.273 175.768 174.600 -0.175 0.000 1.026 119 S CA 0.798 58.919 58.200 -0.131 0.000 0.972 119 S CB -0.214 62.865 63.200 -0.203 0.000 0.814 119 S HN 0.449 nan 8.310 nan 0.000 0.477 120 W N 1.866 123.325 121.300 0.264 0.000 2.402 120 W HA -0.036 4.622 4.660 -0.003 0.000 0.286 120 W C 2.148 178.847 176.519 0.300 0.000 1.221 120 W CA 0.595 58.171 57.345 0.386 0.000 1.257 120 W CB -0.499 29.182 29.460 0.369 0.000 1.120 120 W HN 0.259 nan 8.180 nan 0.000 0.551 121 D N -0.242 120.377 120.400 0.365 0.000 2.117 121 D HA -0.143 4.493 4.640 -0.005 0.000 0.198 121 D C 2.252 178.611 176.300 0.097 0.000 0.982 121 D CA 1.178 55.322 54.000 0.240 0.000 0.828 121 D CB 0.049 40.966 40.800 0.195 0.000 0.967 121 D HN -0.203 nan 8.370 nan 0.000 0.464 122 R N -0.236 120.279 120.500 0.024 0.000 2.081 122 R HA -0.122 4.215 4.340 -0.005 0.000 0.235 122 R C 2.390 178.617 176.300 -0.123 0.000 1.131 122 R CA 0.646 56.704 56.100 -0.070 0.000 0.960 122 R CB -1.436 28.790 30.300 -0.123 0.000 0.856 122 R HN 0.365 nan 8.270 nan 0.000 0.436 123 F N 0.932 120.693 119.950 -0.316 0.000 2.095 123 F HA -0.175 4.347 4.527 -0.008 0.000 0.298 123 F C 2.227 177.767 175.800 -0.434 0.000 1.104 123 F CA 1.796 59.564 58.000 -0.387 0.000 1.232 123 F CB -0.510 38.249 39.000 -0.401 0.000 0.987 123 F HN 0.136 nan 8.300 nan 0.000 0.475 124 G N 0.312 108.793 108.800 -0.531 0.000 2.469 124 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.219 124 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.219 124 G C 1.663 176.273 174.900 -0.483 0.000 1.150 124 G CA 1.122 45.707 45.100 -0.860 0.000 0.763 124 G HN 0.353 nan 8.290 nan 0.000 0.561 125 K N 0.234 120.480 120.400 -0.256 0.000 2.025 125 K HA -0.048 4.269 4.320 -0.005 0.000 0.207 125 K C 2.348 178.808 176.600 -0.234 0.000 1.049 125 K CA 1.186 57.369 56.287 -0.174 0.000 0.933 125 K CB -0.133 32.312 32.500 -0.093 0.000 0.714 125 K HN 0.147 nan 8.250 nan 0.000 0.438 126 N N 1.109 119.637 118.700 -0.287 0.000 2.270 126 N HA -0.121 4.616 4.740 -0.005 0.000 0.181 126 N C 1.724 177.019 175.510 -0.357 0.000 1.016 126 N CA 0.659 53.546 53.050 -0.271 0.000 0.870 126 N CB -0.165 38.181 38.487 -0.234 0.000 0.979 126 N HN 0.056 nan 8.380 nan 0.000 0.431 127 L N 0.817 121.692 121.223 -0.579 0.000 2.027 127 L HA -0.037 4.300 4.340 -0.005 0.000 0.206 127 L C 1.980 178.605 176.870 -0.407 0.000 1.074 127 L CA 1.198 55.679 54.840 -0.598 0.000 0.745 127 L CB -0.548 40.946 42.059 -0.942 0.000 0.898 127 L HN -0.136 nan 8.230 nan 0.000 0.433 128 V N -0.882 118.828 119.914 -0.340 0.000 2.332 128 V HA -0.292 3.825 4.120 -0.005 0.000 0.248 128 V C 2.639 178.614 176.094 -0.198 0.000 1.055 128 V CA 1.861 64.024 62.300 -0.228 0.000 1.038 128 V CB -0.678 31.069 31.823 -0.126 0.000 0.651 128 V HN 0.514 nan 8.190 nan 0.000 0.450 129 S N -0.001 115.589 115.700 -0.183 0.000 2.365 129 S HA -0.250 4.217 4.470 -0.005 0.000 0.225 129 S C 2.171 176.683 174.600 -0.147 0.000 1.039 129 S CA 1.709 59.824 58.200 -0.143 0.000 1.033 129 S CB -0.491 62.629 63.200 -0.133 0.000 0.887 129 S HN 0.683 nan 8.310 nan 0.000 0.447 130 A N 0.908 123.620 122.820 -0.180 0.000 1.929 130 A HA 0.078 4.395 4.320 -0.005 0.000 0.216 130 A C 2.098 179.577 177.584 -0.174 0.000 1.176 130 A CA 0.916 52.855 52.037 -0.163 0.000 0.628 130 A CB -0.593 18.305 19.000 -0.170 0.000 0.816 130 A HN 0.455 nan 8.150 nan 0.000 0.444 131 L N -0.513 120.569 121.223 -0.235 0.000 2.017 131 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 131 L C 2.856 179.618 176.870 -0.180 0.000 1.073 131 L CA 1.558 56.241 54.840 -0.263 0.000 0.745 131 L CB -0.544 41.258 42.059 -0.429 0.000 0.894 131 L HN 0.310 nan 8.230 nan 0.000 0.432 132 S N -0.611 114.998 115.700 -0.151 0.000 2.368 132 S HA -0.164 4.302 4.470 -0.005 0.000 0.225 132 S C 2.179 176.728 174.600 -0.085 0.000 1.030 132 S CA 1.556 59.694 58.200 -0.103 0.000 0.999 132 S CB -0.145 63.004 63.200 -0.085 0.000 0.844 132 S HN 0.355 nan 8.310 nan 0.000 0.459 133 S N 1.426 117.072 115.700 -0.090 0.000 2.402 133 S HA 0.058 4.525 4.470 -0.005 0.000 0.229 133 S C 1.908 176.468 174.600 -0.067 0.000 1.021 133 S CA 0.841 58.998 58.200 -0.072 0.000 0.974 133 S CB -0.246 62.911 63.200 -0.071 0.000 0.800 133 S HN 0.593 nan 8.310 nan 0.000 0.484 134 A N 0.188 122.959 122.820 -0.081 0.000 2.251 134 A HA 0.518 4.835 4.320 -0.005 0.000 0.209 134 A C 1.523 179.071 177.584 -0.061 0.000 1.187 134 A CA 0.713 52.708 52.037 -0.070 0.000 0.823 134 A CB -0.524 18.427 19.000 -0.081 0.000 0.846 134 A HN 0.807 nan 8.150 nan 0.000 0.486 135 G N -1.564 107.198 108.800 -0.063 0.000 2.154 135 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.186 135 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.186 135 G C 0.168 175.039 174.900 -0.047 0.000 1.000 135 G CA 0.094 45.166 45.100 -0.047 0.000 0.664 135 G HN 0.511 nan 8.290 nan 0.000 0.513 136 M N 1.291 120.849 119.600 -0.071 0.000 2.228 136 M HA 0.439 4.916 4.480 -0.005 0.000 0.351 136 M C 0.982 177.255 176.300 -0.045 0.000 1.233 136 M CA 0.012 55.273 55.300 -0.065 0.000 1.129 136 M CB 0.539 33.065 32.600 -0.124 0.000 1.604 136 M HN 0.289 nan 8.290 nan 0.000 0.457 137 K N 0.000 120.388 120.400 -0.019 0.000 2.780 137 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 137 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 137 K CB 0.000 32.500 32.500 0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543