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 2ekd_1_F DATA FIRST_RESID 2 DATA SEQUENCE NSEKFFKLFR VGETVLVEYS GTSRAELLLY YIVNNSKLPI VVDDILDTYY DATA SEQUENCE EFYTRLKVAG FDVAPLENVQ VIKXGGTKDI GRVIGRLNIS KYVISEQEYX DATA SEQUENCE EIVSQLKDYP VINPVLGLHK LILLGNTFEN INVVKXVSNY VGREERIAFY DATA SEQUENCE FVNRNVIEKH SSPILDLLEE VVTSILEITD SGIIIKKSIK DEIAGKIVSP DATA SEQUENCE LLN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.464 175.510 -0.077 0.000 1.280 2 N CA 0.000 53.057 53.050 0.011 0.000 0.885 2 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 3 S N -0.412 115.039 115.700 -0.414 0.000 2.381 3 S HA -0.411 4.059 4.470 0.001 0.000 0.230 3 S C 1.334 175.652 174.600 -0.470 0.000 1.052 3 S CA 1.890 59.682 58.200 -0.679 0.000 1.068 3 S CB -0.809 61.987 63.200 -0.673 0.000 0.918 3 S HN 0.753 nan 8.310 nan 0.000 0.448 4 E N 1.392 121.541 120.200 -0.086 0.000 2.065 4 E HA -0.298 4.052 4.350 0.001 0.000 0.201 4 E C 1.885 178.541 176.600 0.094 0.000 1.016 4 E CA 1.784 58.248 56.400 0.106 0.000 0.818 4 E CB -0.121 29.634 29.700 0.092 0.000 0.749 4 E HN 0.530 nan 8.360 nan 0.000 0.453 5 K N -0.017 120.417 120.400 0.057 0.000 2.057 5 K HA -0.093 4.227 4.320 0.001 0.000 0.206 5 K C 1.754 178.402 176.600 0.081 0.000 1.050 5 K CA 1.208 57.537 56.287 0.070 0.000 0.935 5 K CB -0.691 31.851 32.500 0.071 0.000 0.715 5 K HN 0.186 nan 8.250 nan 0.000 0.439 6 F N 0.646 120.550 119.950 -0.076 0.000 2.095 6 F HA -0.204 4.323 4.527 0.001 0.000 0.298 6 F C 1.501 177.361 175.800 0.100 0.000 1.104 6 F CA 1.443 59.418 58.000 -0.041 0.000 1.232 6 F CB -0.291 38.677 39.000 -0.053 0.000 0.987 6 F HN -0.066 nan 8.300 nan 0.000 0.475 7 F N 0.715 120.811 119.950 0.243 0.000 2.333 7 F HA -0.115 4.412 4.527 0.001 0.000 0.300 7 F C 2.115 177.985 175.800 0.116 0.000 1.083 7 F CA 0.833 58.992 58.000 0.265 0.000 1.395 7 F CB -1.191 37.992 39.000 0.305 0.000 1.056 7 F HN -0.074 nan 8.300 nan 0.000 0.529 8 K N 0.471 120.963 120.400 0.153 0.000 2.442 8 K HA 0.006 4.326 4.320 0.001 0.000 0.198 8 K C 1.997 178.515 176.600 -0.136 0.000 1.042 8 K CA 0.518 56.830 56.287 0.041 0.000 0.958 8 K CB -0.575 31.946 32.500 0.034 0.000 0.766 8 K HN 0.368 nan 8.250 nan 0.000 0.474 9 L N -0.201 120.777 121.223 -0.409 0.000 2.376 9 L HA -0.028 4.312 4.340 0.001 0.000 0.219 9 L C 0.331 176.680 176.870 -0.869 0.000 1.133 9 L CA 0.596 54.979 54.840 -0.763 0.000 0.816 9 L CB -0.165 41.142 42.059 -1.254 0.000 0.933 9 L HN -0.064 nan 8.230 nan 0.000 0.449 10 F N -0.592 119.350 119.950 -0.013 0.000 2.556 10 F HA 0.535 5.063 4.527 0.001 0.000 0.327 10 F C 0.473 176.275 175.800 0.004 0.000 1.059 10 F CA -1.197 56.795 58.000 -0.012 0.000 0.953 10 F CB 0.993 39.980 39.000 -0.022 0.000 1.227 10 F HN -0.168 nan 8.300 nan 0.000 0.478 11 R N 0.125 120.727 120.500 0.170 0.000 2.778 11 R HA 0.789 5.130 4.340 0.001 0.000 0.277 11 R C -1.078 175.256 176.300 0.057 0.000 0.977 11 R CA -1.145 55.009 56.100 0.090 0.000 0.950 11 R CB 1.438 31.769 30.300 0.051 0.000 1.165 11 R HN 0.583 nan 8.270 nan 0.000 0.474 12 V N -0.216 119.719 119.914 0.035 0.000 2.814 12 V HA 0.316 4.437 4.120 0.001 0.000 0.307 12 V C 1.195 177.283 176.094 -0.011 0.000 1.089 12 V CA 0.957 63.259 62.300 0.003 0.000 1.212 12 V CB 0.184 32.008 31.823 0.002 0.000 0.912 12 V HN 1.185 nan 8.190 nan 0.000 0.497 13 G N 1.970 110.751 108.800 -0.031 0.000 2.217 13 G HA2 -0.207 3.753 3.960 0.001 0.000 0.246 13 G HA3 -0.207 3.753 3.960 0.001 0.000 0.246 13 G C 0.098 174.980 174.900 -0.029 0.000 0.990 13 G CA 0.316 45.401 45.100 -0.026 0.000 0.627 13 G HN 0.961 nan 8.290 nan 0.000 0.522 14 E N 0.712 120.883 120.200 -0.048 0.000 2.390 14 E HA 0.461 4.811 4.350 0.001 0.000 0.261 14 E C -0.401 176.125 176.600 -0.123 0.000 1.076 14 E CA 0.393 56.752 56.400 -0.068 0.000 0.905 14 E CB 0.673 30.340 29.700 -0.055 0.000 0.984 14 E HN 0.119 nan 8.360 nan 0.000 0.427 15 T N 1.829 116.325 114.554 -0.096 0.000 2.791 15 T HA 0.306 4.656 4.350 0.001 0.000 0.288 15 T C -0.650 173.975 174.700 -0.126 0.000 0.999 15 T CA -0.576 61.481 62.100 -0.072 0.000 0.952 15 T CB 0.817 69.675 68.868 -0.015 0.000 0.938 15 T HN 0.099 nan 8.240 nan 0.000 0.444 16 V N 4.817 124.595 119.914 -0.227 0.000 2.370 16 V HA 0.433 4.553 4.120 0.001 0.000 0.283 16 V C -0.173 175.914 176.094 -0.011 0.000 1.023 16 V CA -0.957 61.210 62.300 -0.223 0.000 0.857 16 V CB 1.391 32.847 31.823 -0.611 0.000 0.985 16 V HN 0.644 nan 8.190 nan 0.000 0.443 17 L N 6.633 127.866 121.223 0.017 0.000 2.281 17 L HA 0.494 4.835 4.340 0.001 0.000 0.285 17 L C -0.155 176.756 176.870 0.068 0.000 1.074 17 L CA 0.337 55.217 54.840 0.065 0.000 0.817 17 L CB 1.450 43.519 42.059 0.017 0.000 1.168 17 L HN 0.478 nan 8.230 nan 0.000 0.434 18 V N 5.580 125.531 119.914 0.062 0.000 2.293 18 V HA 0.335 4.456 4.120 0.001 0.000 0.275 18 V C -0.034 176.110 176.094 0.084 0.000 1.021 18 V CA -0.714 61.566 62.300 -0.034 0.000 0.815 18 V CB 0.751 32.293 31.823 -0.468 0.000 1.025 18 V HN 0.723 nan 8.190 nan 0.000 0.448 19 E N 4.936 125.188 120.200 0.087 0.000 2.259 19 E HA 0.554 4.905 4.350 0.001 0.000 0.281 19 E C -1.006 175.684 176.600 0.150 0.000 1.027 19 E CA -0.311 56.133 56.400 0.073 0.000 0.838 19 E CB 1.443 31.159 29.700 0.025 0.000 1.066 19 E HN 0.740 nan 8.360 nan 0.000 0.401 20 Y N -0.423 119.903 120.300 0.042 0.000 2.715 20 Y HA 0.675 5.225 4.550 0.001 0.000 0.331 20 Y C -0.637 175.271 175.900 0.014 0.000 1.197 20 Y CA -1.175 56.950 58.100 0.041 0.000 1.079 20 Y CB 0.973 39.489 38.460 0.094 0.000 1.298 20 Y HN 0.442 nan 8.280 nan 0.000 0.477 21 S N -1.095 114.724 115.700 0.198 0.000 2.704 21 S HA 0.567 5.037 4.470 0.001 0.000 0.296 21 S C 0.773 175.486 174.600 0.189 0.000 1.138 21 S CA -0.472 57.765 58.200 0.062 0.000 0.875 21 S CB 1.181 64.399 63.200 0.030 0.000 1.151 21 S HN 1.472 nan 8.310 nan 0.000 0.500 22 G N 0.441 109.291 108.800 0.084 0.000 2.462 22 G HA2 -0.106 3.854 3.960 0.001 0.000 0.220 22 G HA3 -0.106 3.854 3.960 0.001 0.000 0.220 22 G C 1.142 176.072 174.900 0.051 0.000 1.121 22 G CA 1.385 46.533 45.100 0.080 0.000 0.758 22 G HN 1.155 nan 8.290 nan 0.000 0.559 23 T N -2.713 111.867 114.554 0.044 0.000 3.107 23 T HA 0.244 4.595 4.350 0.001 0.000 0.249 23 T C 2.147 176.860 174.700 0.021 0.000 1.096 23 T CA 0.845 62.957 62.100 0.020 0.000 1.012 23 T CB 0.389 69.265 68.868 0.014 0.000 0.977 23 T HN 0.065 nan 8.240 nan 0.000 0.527 24 S N 1.742 117.476 115.700 0.056 0.000 2.436 24 S HA 0.127 4.597 4.470 0.001 0.000 0.228 24 S C 0.815 175.401 174.600 -0.023 0.000 1.014 24 S CA -0.077 58.152 58.200 0.048 0.000 0.950 24 S CB -0.309 62.977 63.200 0.143 0.000 0.784 24 S HN 0.592 nan 8.310 nan 0.000 0.504 25 R N -0.267 120.185 120.500 -0.079 0.000 3.332 25 R HA -0.196 4.144 4.340 0.001 0.000 0.263 25 R C 0.952 177.126 176.300 -0.210 0.000 1.053 25 R CA 0.351 56.352 56.100 -0.165 0.000 0.705 25 R CB -2.037 28.195 30.300 -0.113 0.000 1.166 25 R HN 0.459 nan 8.270 nan 0.000 0.427 26 A N 1.353 123.997 122.820 -0.294 0.000 2.076 26 A HA -0.236 4.085 4.320 0.001 0.000 0.220 26 A C 2.116 179.615 177.584 -0.142 0.000 1.160 26 A CA 1.699 53.595 52.037 -0.235 0.000 0.653 26 A CB -0.293 18.327 19.000 -0.633 0.000 0.801 26 A HN 0.684 nan 8.150 nan 0.000 0.455 27 E N 0.729 120.654 120.200 -0.459 0.000 2.160 27 E HA -0.212 4.139 4.350 0.001 0.000 0.195 27 E C 1.828 178.344 176.600 -0.139 0.000 0.991 27 E CA 1.350 57.552 56.400 -0.329 0.000 0.810 27 E CB -0.741 28.636 29.700 -0.539 0.000 0.742 27 E HN 0.663 nan 8.360 nan 0.000 0.466 28 L N 0.118 121.233 121.223 -0.180 0.000 2.083 28 L HA -0.159 4.181 4.340 0.001 0.000 0.209 28 L C 2.741 179.643 176.870 0.053 0.000 1.083 28 L CA 0.869 55.635 54.840 -0.124 0.000 0.752 28 L CB -0.500 41.508 42.059 -0.085 0.000 0.899 28 L HN 0.155 nan 8.230 nan 0.000 0.433 29 L N -0.242 121.030 121.223 0.081 0.000 2.156 29 L HA -0.154 4.187 4.340 0.001 0.000 0.208 29 L C 2.242 179.275 176.870 0.272 0.000 1.095 29 L CA 1.354 56.271 54.840 0.128 0.000 0.770 29 L CB -0.371 41.773 42.059 0.142 0.000 0.914 29 L HN 0.115 nan 8.230 nan 0.000 0.439 30 L N -1.465 119.916 121.223 0.264 0.000 2.027 30 L HA -0.213 4.128 4.340 0.001 0.000 0.206 30 L C 2.390 179.340 176.870 0.134 0.000 1.074 30 L CA 1.864 56.767 54.840 0.106 0.000 0.745 30 L CB -0.995 41.023 42.059 -0.069 0.000 0.898 30 L HN 0.396 nan 8.230 nan 0.000 0.433 31 Y N -1.014 119.302 120.300 0.026 0.000 2.165 31 Y HA -0.357 4.193 4.550 0.001 0.000 0.286 31 Y C 2.545 178.500 175.900 0.092 0.000 1.155 31 Y CA 2.206 60.317 58.100 0.018 0.000 1.164 31 Y CB -0.732 37.655 38.460 -0.122 0.000 0.978 31 Y HN 0.431 nan 8.280 nan 0.000 0.513 32 Y N 0.102 120.433 120.300 0.052 0.000 2.165 32 Y HA -0.279 4.272 4.550 0.001 0.000 0.286 32 Y C 2.140 177.988 175.900 -0.086 0.000 1.155 32 Y CA 2.127 60.204 58.100 -0.038 0.000 1.164 32 Y CB -0.524 37.888 38.460 -0.081 0.000 0.978 32 Y HN 0.163 nan 8.280 nan 0.000 0.513 33 I N -1.215 119.403 120.570 0.081 0.000 2.315 33 I HA -0.260 3.911 4.170 0.001 0.000 0.248 33 I C 2.100 178.272 176.117 0.091 0.000 1.117 33 I CA 0.989 62.374 61.300 0.143 0.000 1.404 33 I CB -0.330 37.803 38.000 0.222 0.000 1.071 33 I HN 0.138 nan 8.210 nan 0.000 0.419 34 V N 0.585 120.479 119.914 -0.034 0.000 2.273 34 V HA -0.249 3.871 4.120 0.001 0.000 0.242 34 V C 2.153 178.154 176.094 -0.156 0.000 1.035 34 V CA 2.029 64.285 62.300 -0.073 0.000 1.013 34 V CB -0.874 30.909 31.823 -0.066 0.000 0.652 34 V HN 0.478 nan 8.190 nan 0.000 0.452 35 N N 0.536 119.015 118.700 -0.367 0.000 2.018 35 N HA -0.174 4.566 4.740 0.001 0.000 0.196 35 N C 0.698 176.086 175.510 -0.203 0.000 1.043 35 N CA 1.135 53.960 53.050 -0.374 0.000 0.856 35 N CB -0.142 37.949 38.487 -0.661 0.000 1.042 35 N HN 0.472 nan 8.380 nan 0.000 0.423 36 N N 0.962 119.510 118.700 -0.253 0.000 2.400 36 N HA 0.012 4.752 4.740 0.001 0.000 0.267 36 N C -1.237 174.260 175.510 -0.021 0.000 1.208 36 N CA 0.418 53.334 53.050 -0.223 0.000 0.951 36 N CB 1.123 39.277 38.487 -0.555 0.000 1.227 36 N HN 0.095 nan 8.380 nan 0.000 0.488 37 S N 1.567 117.304 115.700 0.062 0.000 2.482 37 S HA 0.080 4.550 4.470 0.001 0.000 0.295 37 S C 0.385 175.044 174.600 0.098 0.000 1.038 37 S CA -0.692 57.620 58.200 0.188 0.000 0.968 37 S CB 0.407 63.683 63.200 0.127 0.000 1.182 37 S HN 0.338 nan 8.310 nan 0.000 0.441 38 K N 2.638 123.113 120.400 0.125 0.000 2.296 38 K HA 0.215 4.535 4.320 0.001 0.000 0.200 38 K C 0.756 177.382 176.600 0.043 0.000 1.048 38 K CA 0.614 56.944 56.287 0.072 0.000 0.966 38 K CB -0.224 32.327 32.500 0.084 0.000 0.754 38 K HN 0.568 nan 8.250 nan 0.000 0.466 39 L N 2.126 123.368 121.223 0.031 0.000 2.421 39 L HA 0.229 4.570 4.340 0.001 0.000 0.263 39 L C -2.185 174.668 176.870 -0.029 0.000 1.122 39 L CA -2.245 52.587 54.840 -0.012 0.000 0.804 39 L CB 0.371 42.393 42.059 -0.062 0.000 1.150 39 L HN -0.204 nan 8.230 nan 0.000 0.457 40 P HA 0.095 nan 4.420 nan 0.000 0.268 40 P C -0.869 176.405 177.300 -0.042 0.000 1.204 40 P CA 0.053 63.135 63.100 -0.030 0.000 0.768 40 P CB 0.402 32.085 31.700 -0.027 0.000 0.842 41 I N 4.000 124.544 120.570 -0.043 0.000 2.359 41 I HA 0.279 4.450 4.170 0.001 0.000 0.294 41 I C -0.095 175.984 176.117 -0.063 0.000 0.987 41 I CA -0.525 60.742 61.300 -0.054 0.000 1.225 41 I CB 1.453 39.425 38.000 -0.047 0.000 1.366 41 I HN 0.045 nan 8.210 nan 0.000 0.466 42 V N 7.209 127.077 119.914 -0.076 0.000 2.525 42 V HA 0.371 4.492 4.120 0.001 0.000 0.299 42 V C -0.097 175.911 176.094 -0.144 0.000 1.034 42 V CA -0.702 61.541 62.300 -0.096 0.000 0.863 42 V CB 2.438 34.219 31.823 -0.070 0.000 0.999 42 V HN 0.411 nan 8.190 nan 0.000 0.423 43 V N 3.617 123.398 119.914 -0.223 0.000 2.427 43 V HA 0.440 4.560 4.120 0.001 0.000 0.286 43 V C -0.358 175.572 176.094 -0.273 0.000 1.034 43 V CA -0.591 61.505 62.300 -0.340 0.000 0.893 43 V CB 1.840 33.252 31.823 -0.685 0.000 0.982 43 V HN 0.785 nan 8.190 nan 0.000 0.452 44 D N 3.260 123.513 120.400 -0.245 0.000 2.396 44 D HA 0.212 4.852 4.640 0.001 0.000 0.225 44 D C -0.497 175.680 176.300 -0.204 0.000 1.121 44 D CA -0.134 53.760 54.000 -0.177 0.000 0.853 44 D CB 1.477 42.171 40.800 -0.176 0.000 1.043 44 D HN 0.543 nan 8.370 nan 0.000 0.500 45 D N 2.882 123.187 120.400 -0.159 0.000 2.428 45 D HA 0.194 4.834 4.640 0.001 0.000 0.221 45 D C -0.281 175.987 176.300 -0.052 0.000 1.123 45 D CA -0.427 53.506 54.000 -0.112 0.000 0.869 45 D CB 0.270 41.043 40.800 -0.046 0.000 1.032 45 D HN 0.276 nan 8.370 nan 0.000 0.506 46 I N 4.572 125.107 120.570 -0.059 0.000 2.342 46 I HA 0.155 4.325 4.170 0.001 0.000 0.291 46 I C 0.839 176.951 176.117 -0.009 0.000 1.010 46 I CA -0.759 60.520 61.300 -0.034 0.000 1.308 46 I CB 0.854 38.827 38.000 -0.047 0.000 1.400 46 I HN 0.401 nan 8.210 nan 0.000 0.488 47 L N 7.340 128.569 121.223 0.010 0.000 3.762 47 L HA -0.275 4.065 4.340 0.001 0.000 0.460 47 L C -0.126 176.778 176.870 0.056 0.000 1.255 47 L CA 0.163 55.020 54.840 0.028 0.000 0.783 47 L CB -1.676 40.396 42.059 0.021 0.000 1.600 47 L HN 0.802 nan 8.230 nan 0.000 0.862 48 D N -2.197 118.244 120.400 0.068 0.000 2.882 48 D HA -0.209 4.432 4.640 0.001 0.000 0.229 48 D C 1.301 177.720 176.300 0.198 0.000 1.167 48 D CA 1.440 55.515 54.000 0.125 0.000 0.759 48 D CB -0.862 39.995 40.800 0.095 0.000 1.088 48 D HN 0.620 nan 8.370 nan 0.000 0.425 49 T N -1.160 113.482 114.554 0.147 0.000 2.867 49 T HA -0.184 4.166 4.350 0.001 0.000 0.268 49 T C 1.534 176.360 174.700 0.210 0.000 1.057 49 T CA 0.860 63.067 62.100 0.179 0.000 1.136 49 T CB -0.115 68.799 68.868 0.076 0.000 0.874 49 T HN 0.324 nan 8.240 nan 0.000 0.466 50 Y N 1.125 121.413 120.300 -0.019 0.000 2.181 50 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 50 Y C 2.175 178.153 175.900 0.129 0.000 1.146 50 Y CA 0.441 58.517 58.100 -0.040 0.000 1.164 50 Y CB -0.898 37.519 38.460 -0.072 0.000 0.982 50 Y HN 0.328 nan 8.280 nan 0.000 0.515 51 Y N 1.291 121.630 120.300 0.064 0.000 2.165 51 Y HA -0.255 4.295 4.550 0.001 0.000 0.286 51 Y C 2.118 178.098 175.900 0.134 0.000 1.155 51 Y CA 2.358 60.467 58.100 0.016 0.000 1.164 51 Y CB -0.443 38.031 38.460 0.024 0.000 0.978 51 Y HN 0.299 nan 8.280 nan 0.000 0.513 52 E N -0.834 119.427 120.200 0.102 0.000 2.077 52 E HA -0.187 4.163 4.350 0.001 0.000 0.193 52 E C 1.987 178.619 176.600 0.052 0.000 0.989 52 E CA 1.340 57.765 56.400 0.042 0.000 0.800 52 E CB -0.453 29.382 29.700 0.225 0.000 0.746 52 E HN 0.429 nan 8.360 nan 0.000 0.452 53 F N 0.206 120.113 119.950 -0.073 0.000 2.134 53 F HA -0.181 4.346 4.527 0.001 0.000 0.299 53 F C 2.348 178.050 175.800 -0.163 0.000 1.097 53 F CA 1.090 59.028 58.000 -0.103 0.000 1.264 53 F CB -0.829 38.145 39.000 -0.044 0.000 1.001 53 F HN 0.070 nan 8.300 nan 0.000 0.479 54 Y N 0.800 121.011 120.300 -0.147 0.000 2.128 54 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 54 Y C 2.522 178.257 175.900 -0.274 0.000 1.154 54 Y CA 2.398 60.330 58.100 -0.280 0.000 1.149 54 Y CB -0.961 37.239 38.460 -0.435 0.000 0.976 54 Y HN -0.030 nan 8.280 nan 0.000 0.505 55 T N 0.441 114.805 114.554 -0.317 0.000 2.720 55 T HA -0.202 4.149 4.350 0.001 0.000 0.268 55 T C 1.911 176.424 174.700 -0.312 0.000 1.037 55 T CA 1.839 63.705 62.100 -0.390 0.000 1.144 55 T CB -0.272 68.315 68.868 -0.468 0.000 0.864 55 T HN 0.267 nan 8.240 nan 0.000 0.444 56 R N 0.186 120.525 120.500 -0.269 0.000 2.092 56 R HA 0.095 4.436 4.340 0.001 0.000 0.231 56 R C 2.379 178.523 176.300 -0.260 0.000 1.119 56 R CA 0.958 56.915 56.100 -0.238 0.000 0.970 56 R CB -0.372 29.772 30.300 -0.260 0.000 0.864 56 R HN 0.356 nan 8.270 nan 0.000 0.440 57 L N 0.208 121.228 121.223 -0.338 0.000 2.056 57 L HA -0.160 4.181 4.340 0.001 0.000 0.207 57 L C 2.479 179.204 176.870 -0.240 0.000 1.078 57 L CA 1.303 55.895 54.840 -0.414 0.000 0.749 57 L CB -0.344 41.414 42.059 -0.502 0.000 0.901 57 L HN 0.153 nan 8.230 nan 0.000 0.433 58 K N 0.266 120.456 120.400 -0.350 0.000 2.026 58 K HA -0.181 4.140 4.320 0.001 0.000 0.208 58 K C 2.035 178.536 176.600 -0.165 0.000 1.048 58 K CA 1.894 57.995 56.287 -0.311 0.000 0.929 58 K CB -0.078 32.123 32.500 -0.498 0.000 0.713 58 K HN 0.279 nan 8.250 nan 0.000 0.439 59 V N -1.475 118.346 119.914 -0.155 0.000 2.626 59 V HA -0.034 4.086 4.120 0.001 0.000 0.252 59 V C 1.997 178.057 176.094 -0.057 0.000 1.067 59 V CA 1.685 63.928 62.300 -0.095 0.000 1.081 59 V CB -0.743 31.026 31.823 -0.090 0.000 0.686 59 V HN 0.294 nan 8.190 nan 0.000 0.468 60 A N 0.221 123.026 122.820 -0.026 0.000 2.168 60 A HA 0.397 4.718 4.320 0.001 0.000 0.215 60 A C 2.167 179.778 177.584 0.045 0.000 1.152 60 A CA 1.288 53.362 52.037 0.062 0.000 0.716 60 A CB -0.845 18.268 19.000 0.188 0.000 0.794 60 A HN 1.794 nan 8.150 nan 0.000 0.465 61 G N -2.594 106.208 108.800 0.003 0.000 2.176 61 G HA2 -0.207 3.753 3.960 0.001 0.000 0.232 61 G HA3 -0.207 3.753 3.960 0.001 0.000 0.232 61 G C -0.007 174.801 174.900 -0.154 0.000 0.986 61 G CA -0.023 45.020 45.100 -0.094 0.000 0.643 61 G HN 0.277 nan 8.290 nan 0.000 0.522 62 F N 1.303 121.100 119.950 -0.255 0.000 2.444 62 F HA 0.473 5.000 4.527 0.001 0.000 0.331 62 F C 0.914 176.588 175.800 -0.209 0.000 1.167 62 F CA -0.224 57.575 58.000 -0.336 0.000 1.262 62 F CB 0.638 39.249 39.000 -0.649 0.000 1.196 62 F HN 0.084 nan 8.300 nan 0.000 0.583 63 D N 1.104 121.543 120.400 0.064 0.000 2.336 63 D HA 0.224 4.864 4.640 0.001 0.000 0.249 63 D C 0.372 176.815 176.300 0.239 0.000 1.213 63 D CA -0.299 53.773 54.000 0.120 0.000 0.870 63 D CB 0.787 41.670 40.800 0.138 0.000 1.076 63 D HN 0.306 nan 8.370 nan 0.000 0.483 64 V N 2.029 122.031 119.914 0.146 0.000 3.421 64 V HA 0.372 4.493 4.120 0.001 0.000 0.316 64 V C 1.689 177.936 176.094 0.256 0.000 1.347 64 V CA 0.401 62.822 62.300 0.200 0.000 1.183 64 V CB -0.361 31.421 31.823 -0.068 0.000 1.092 64 V HN 0.507 nan 8.190 nan 0.000 0.433 65 A N 1.374 124.311 122.820 0.194 0.000 1.898 65 A HA 0.079 4.400 4.320 0.001 0.000 0.216 65 A C 0.550 178.218 177.584 0.139 0.000 1.181 65 A CA 1.789 53.917 52.037 0.152 0.000 0.620 65 A CB -1.564 17.500 19.000 0.108 0.000 0.819 65 A HN 0.618 nan 8.150 nan 0.000 0.442 66 P HA -0.123 nan 4.420 nan 0.000 0.218 66 P C 1.237 178.600 177.300 0.105 0.000 1.148 66 P CA 0.845 63.989 63.100 0.074 0.000 0.822 66 P CB -0.088 31.608 31.700 -0.006 0.000 0.784 67 L N -0.978 120.356 121.223 0.185 0.000 2.270 67 L HA -0.038 4.303 4.340 0.001 0.000 0.210 67 L C 2.081 179.067 176.870 0.195 0.000 1.104 67 L CA 1.143 56.133 54.840 0.249 0.000 0.804 67 L CB -0.664 41.573 42.059 0.296 0.000 0.937 67 L HN 0.017 nan 8.230 nan 0.000 0.450 68 E N 0.102 120.387 120.200 0.141 0.000 2.285 68 E HA -0.063 4.288 4.350 0.001 0.000 0.194 68 E C 1.071 177.707 176.600 0.061 0.000 0.997 68 E CA 0.395 56.830 56.400 0.059 0.000 0.845 68 E CB 0.160 29.901 29.700 0.070 0.000 0.782 68 E HN 0.448 nan 8.360 nan 0.000 0.491 69 N N 0.904 119.646 118.700 0.071 0.000 2.270 69 N HA 0.018 4.759 4.740 0.001 0.000 0.198 69 N C 0.289 175.821 175.510 0.036 0.000 1.117 69 N CA 0.157 53.234 53.050 0.046 0.000 0.845 69 N CB 0.935 39.445 38.487 0.038 0.000 0.980 69 N HN 0.025 nan 8.380 nan 0.000 0.486 70 V N -1.144 118.803 119.914 0.054 0.000 2.997 70 V HA 0.332 4.452 4.120 0.001 0.000 0.311 70 V C 0.262 176.358 176.094 0.004 0.000 1.066 70 V CA -0.981 61.331 62.300 0.022 0.000 1.039 70 V CB 1.152 32.986 31.823 0.017 0.000 1.081 70 V HN -0.032 nan 8.190 nan 0.000 0.467 71 Q N 1.128 120.911 119.800 -0.029 0.000 2.293 71 Q HA 0.662 5.003 4.340 0.001 0.000 0.251 71 Q C -1.023 174.934 176.000 -0.071 0.000 0.930 71 Q CA -0.498 55.281 55.803 -0.041 0.000 0.893 71 Q CB 1.869 30.578 28.738 -0.048 0.000 1.215 71 Q HN 0.690 nan 8.270 nan 0.000 0.425 72 V N 3.271 123.149 119.914 -0.061 0.000 2.709 72 V HA 0.445 4.565 4.120 0.001 0.000 0.308 72 V C -0.598 175.460 176.094 -0.061 0.000 1.062 72 V CA -0.674 61.573 62.300 -0.089 0.000 0.901 72 V CB 2.028 33.817 31.823 -0.057 0.000 1.003 72 V HN 0.655 nan 8.190 nan 0.000 0.425 73 I N 4.313 124.843 120.570 -0.066 0.000 2.359 73 I HA 0.405 4.575 4.170 0.001 0.000 0.284 73 I C 0.346 176.450 176.117 -0.021 0.000 1.018 73 I CA -0.458 60.828 61.300 -0.024 0.000 1.173 73 I CB 1.179 39.192 38.000 0.022 0.000 1.326 73 I HN 0.578 nan 8.210 nan 0.000 0.462 77 G N -2.575 106.232 108.800 0.010 0.000 2.662 77 G HA2 0.356 4.316 3.960 0.001 0.000 0.686 77 G HA3 0.356 4.316 3.960 0.001 0.000 0.686 77 G C 0.213 175.105 174.900 -0.014 0.000 1.271 77 G CA 0.692 45.795 45.100 0.005 0.000 0.816 77 G HN 1.544 nan 8.290 nan 0.000 0.608 78 T N 0.098 114.630 114.554 -0.037 0.000 2.966 78 T HA 0.195 4.546 4.350 0.001 0.000 0.254 78 T C 0.754 175.394 174.700 -0.100 0.000 0.961 78 T CA 0.686 62.749 62.100 -0.061 0.000 0.915 78 T CB 0.117 68.945 68.868 -0.067 0.000 1.186 78 T HN 0.461 nan 8.240 nan 0.000 0.505 79 K N 2.928 123.247 120.400 -0.135 0.000 2.267 79 K HA 0.387 4.708 4.320 0.001 0.000 0.282 79 K C -1.218 175.334 176.600 -0.079 0.000 1.078 79 K CA -0.252 55.913 56.287 -0.204 0.000 0.903 79 K CB 0.695 32.909 32.500 -0.477 0.000 1.111 79 K HN -0.015 nan 8.250 nan 0.000 0.475 80 D N 3.079 123.436 120.400 -0.072 0.000 2.339 80 D HA 0.193 4.834 4.640 0.001 0.000 0.241 80 D C -0.386 175.880 176.300 -0.058 0.000 1.183 80 D CA -0.015 53.963 54.000 -0.037 0.000 0.859 80 D CB 0.432 41.211 40.800 -0.036 0.000 1.067 80 D HN 0.214 nan 8.370 nan 0.000 0.484 81 I N 1.995 122.542 120.570 -0.037 0.000 2.466 81 I HA 0.572 4.742 4.170 0.001 0.000 0.289 81 I C 0.976 177.102 176.117 0.015 0.000 1.026 81 I CA -0.305 60.897 61.300 -0.163 0.000 1.078 81 I CB 0.960 38.715 38.000 -0.408 0.000 1.249 81 I HN 0.539 nan 8.210 nan 0.000 0.429 82 G N 6.740 115.526 108.800 -0.023 0.000 2.728 82 G HA2 -0.185 3.775 3.960 0.001 0.000 0.294 82 G HA3 -0.185 3.775 3.960 0.001 0.000 0.294 82 G C -0.436 174.483 174.900 0.032 0.000 1.342 82 G CA -0.911 44.233 45.100 0.074 0.000 0.866 82 G HN 0.628 nan 8.290 nan 0.000 0.534 83 R N -0.219 120.297 120.500 0.027 0.000 2.308 83 R HA 0.407 4.748 4.340 0.001 0.000 0.325 83 R C 0.262 176.560 176.300 -0.004 0.000 1.161 83 R CA -0.499 55.604 56.100 0.005 0.000 1.022 83 R CB 0.914 31.213 30.300 -0.002 0.000 1.091 83 R HN 0.398 nan 8.270 nan 0.000 0.497 84 V N 5.967 125.879 119.914 -0.004 0.000 2.446 84 V HA -0.011 4.110 4.120 0.001 0.000 0.276 84 V C 1.534 177.617 176.094 -0.019 0.000 1.030 84 V CA 0.347 62.640 62.300 -0.011 0.000 1.033 84 V CB 0.236 32.055 31.823 -0.007 0.000 0.993 84 V HN 0.733 nan 8.190 nan 0.000 0.477 85 I N 2.074 122.628 120.570 -0.028 0.000 3.956 85 I HA 0.665 4.835 4.170 0.001 0.000 0.333 85 I C 0.775 176.871 176.117 -0.034 0.000 1.302 85 I CA 0.219 61.499 61.300 -0.034 0.000 1.122 85 I CB 0.367 38.340 38.000 -0.046 0.000 1.013 85 I HN 0.596 nan 8.210 nan 0.000 0.405 86 G N 1.212 109.997 108.800 -0.026 0.000 2.616 86 G HA2 0.578 4.539 3.960 0.001 0.000 0.294 86 G HA3 0.578 4.539 3.960 0.001 0.000 0.294 86 G C -1.615 173.282 174.900 -0.004 0.000 1.489 86 G CA -0.989 44.100 45.100 -0.018 0.000 0.836 86 G HN 0.108 nan 8.290 nan 0.000 0.527 87 R N 0.553 121.055 120.500 0.003 0.000 2.502 87 R HA 0.530 4.870 4.340 0.001 0.000 0.300 87 R C -0.863 175.448 176.300 0.019 0.000 0.984 87 R CA -0.703 55.402 56.100 0.008 0.000 0.882 87 R CB 2.239 32.540 30.300 0.002 0.000 1.180 87 R HN 0.369 nan 8.270 nan 0.000 0.444 88 L N 2.100 123.339 121.223 0.027 0.000 2.334 88 L HA 0.423 4.763 4.340 0.001 0.000 0.273 88 L C -0.035 176.848 176.870 0.021 0.000 1.013 88 L CA -1.066 53.795 54.840 0.036 0.000 0.816 88 L CB 1.818 43.913 42.059 0.061 0.000 1.278 88 L HN 0.514 nan 8.230 nan 0.000 0.431 89 N N 2.157 120.867 118.700 0.018 0.000 2.518 89 N HA 0.390 5.130 4.740 0.001 0.000 0.283 89 N C -1.016 174.496 175.510 0.003 0.000 1.119 89 N CA -0.209 52.845 53.050 0.007 0.000 0.983 89 N CB 0.853 39.342 38.487 0.003 0.000 1.139 89 N HN 0.433 nan 8.380 nan 0.000 0.465 90 I N 2.328 122.896 120.570 -0.005 0.000 2.330 90 I HA 0.201 4.371 4.170 0.001 0.000 0.286 90 I C -0.338 175.746 176.117 -0.054 0.000 1.025 90 I CA -0.601 60.692 61.300 -0.011 0.000 1.197 90 I CB 0.831 38.840 38.000 0.015 0.000 1.358 90 I HN 0.549 nan 8.210 nan 0.000 0.467 91 S N 6.067 121.728 115.700 -0.064 0.000 2.478 91 S HA 0.464 4.935 4.470 0.001 0.000 0.312 91 S C 0.137 174.651 174.600 -0.144 0.000 1.094 91 S CA -0.733 57.404 58.200 -0.106 0.000 1.081 91 S CB 1.667 64.833 63.200 -0.057 0.000 1.007 91 S HN 0.570 nan 8.310 nan 0.000 0.475 92 K N 1.445 121.671 120.400 -0.289 0.000 3.129 92 K HA -0.199 4.121 4.320 0.001 0.000 0.273 92 K C -0.927 175.546 176.600 -0.211 0.000 1.123 92 K CA 0.951 57.055 56.287 -0.304 0.000 0.800 92 K CB -2.466 29.996 32.500 -0.064 0.000 1.238 92 K HN 1.072 nan 8.250 nan 0.000 0.492 93 Y N -3.878 116.430 120.300 0.013 0.000 3.689 93 Y HA -0.233 4.318 4.550 0.001 0.000 0.221 93 Y C 0.430 176.323 175.900 -0.012 0.000 1.247 93 Y CA 0.816 58.916 58.100 0.000 0.000 1.671 93 Y CB -1.809 36.654 38.460 0.004 0.000 1.521 93 Y HN 0.197 nan 8.280 nan 0.000 0.632 94 V N -0.264 119.684 119.914 0.057 0.000 3.216 94 V HA 0.790 4.910 4.120 0.001 0.000 0.302 94 V C -0.943 175.157 176.094 0.010 0.000 1.286 94 V CA -1.349 60.968 62.300 0.029 0.000 1.048 94 V CB 2.280 34.105 31.823 0.003 0.000 1.081 94 V HN 0.004 nan 8.190 nan 0.000 0.442 95 I N 2.274 122.849 120.570 0.008 0.000 2.493 95 I HA 0.511 4.681 4.170 0.001 0.000 0.298 95 I C 0.354 176.488 176.117 0.028 0.000 0.998 95 I CA 0.128 61.434 61.300 0.010 0.000 1.137 95 I CB 1.937 39.928 38.000 -0.015 0.000 1.310 95 I HN 0.636 nan 8.210 nan 0.000 0.445 96 S N 3.670 119.395 115.700 0.042 0.000 2.549 96 S HA 0.071 4.541 4.470 0.001 0.000 0.283 96 S C 1.151 175.818 174.600 0.111 0.000 1.320 96 S CA -0.164 58.071 58.200 0.059 0.000 1.058 96 S CB 0.318 63.550 63.200 0.053 0.000 0.882 96 S HN 0.727 nan 8.310 nan 0.000 0.498 97 E N 3.124 123.397 120.200 0.121 0.000 2.435 97 E HA -0.064 4.287 4.350 0.001 0.000 0.195 97 E C 1.174 177.900 176.600 0.211 0.000 1.029 97 E CA 0.317 56.851 56.400 0.223 0.000 0.865 97 E CB -0.066 29.718 29.700 0.140 0.000 0.833 97 E HN 0.634 nan 8.360 nan 0.000 0.510 98 Q N 1.138 121.015 119.800 0.128 0.000 2.212 98 Q HA -0.008 4.333 4.340 0.001 0.000 0.199 98 Q C 1.501 177.559 176.000 0.098 0.000 0.950 98 Q CA 1.273 57.135 55.803 0.098 0.000 0.863 98 Q CB 0.226 29.000 28.738 0.060 0.000 0.944 98 Q HN 0.437 nan 8.270 nan 0.000 0.465 99 E N -0.888 119.378 120.200 0.109 0.000 2.170 99 E HA -0.077 4.273 4.350 0.001 0.000 0.191 99 E C 0.078 176.749 176.600 0.117 0.000 0.981 99 E CA 0.004 56.458 56.400 0.091 0.000 0.830 99 E CB 0.006 29.753 29.700 0.078 0.000 0.775 99 E HN 0.223 nan 8.360 nan 0.000 0.470 103 I N 2.074 122.579 120.570 -0.109 0.000 2.406 103 I HA -0.092 4.078 4.170 0.001 0.000 0.249 103 I C 2.200 178.213 176.117 -0.174 0.000 1.122 103 I CA 1.275 62.497 61.300 -0.130 0.000 1.431 103 I CB 0.220 38.140 38.000 -0.133 0.000 1.087 103 I HN 0.125 nan 8.210 nan 0.000 0.424 104 V N -1.948 117.805 119.914 -0.268 0.000 3.623 104 V HA 0.005 4.125 4.120 0.001 0.000 0.271 104 V C 2.251 178.303 176.094 -0.070 0.000 1.248 104 V CA 0.971 63.141 62.300 -0.216 0.000 1.156 104 V CB -0.674 30.936 31.823 -0.356 0.000 0.870 104 V HN 0.435 nan 8.190 nan 0.000 0.453 105 S N 1.966 117.629 115.700 -0.063 0.000 2.423 105 S HA -0.269 4.201 4.470 0.001 0.000 0.231 105 S C 1.926 176.514 174.600 -0.020 0.000 1.014 105 S CA 1.311 59.504 58.200 -0.012 0.000 0.965 105 S CB -0.627 62.562 63.200 -0.018 0.000 0.785 105 S HN 0.883 nan 8.310 nan 0.000 0.495 106 Q N 0.653 120.425 119.800 -0.046 0.000 2.436 106 Q HA 0.195 4.535 4.340 0.001 0.000 0.209 106 Q C 0.351 176.303 176.000 -0.081 0.000 0.965 106 Q CA 0.204 55.973 55.803 -0.057 0.000 0.910 106 Q CB -0.589 28.116 28.738 -0.056 0.000 0.980 106 Q HN 0.506 nan 8.270 nan 0.000 0.491 107 L N 2.289 123.467 121.223 -0.075 0.000 2.369 107 L HA 0.124 4.464 4.340 0.001 0.000 0.279 107 L C 0.960 177.623 176.870 -0.345 0.000 1.108 107 L CA -0.051 54.711 54.840 -0.130 0.000 0.852 107 L CB 0.712 42.770 42.059 -0.001 0.000 1.169 107 L HN 0.150 nan 8.230 nan 0.000 0.452 108 K N 1.093 121.274 120.400 -0.365 0.000 2.242 108 K HA 0.068 4.388 4.320 0.001 0.000 0.200 108 K C -0.186 176.037 176.600 -0.628 0.000 1.050 108 K CA 0.229 56.247 56.287 -0.448 0.000 0.981 108 K CB 0.238 32.598 32.500 -0.235 0.000 0.795 108 K HN 0.563 nan 8.250 nan 0.000 0.477 109 D N 0.487 120.608 120.400 -0.465 0.000 2.312 109 D HA 0.130 4.770 4.640 0.001 0.000 0.252 109 D C -1.029 175.114 176.300 -0.262 0.000 1.150 109 D CA 0.355 54.170 54.000 -0.309 0.000 0.870 109 D CB 0.427 41.147 40.800 -0.135 0.000 1.153 109 D HN -0.076 nan 8.370 nan 0.000 0.457 110 Y N 1.879 122.162 120.300 -0.028 0.000 2.457 110 Y HA 0.391 4.942 4.550 0.001 0.000 0.343 110 Y C -1.987 173.902 175.900 -0.020 0.000 0.994 110 Y CA -2.448 55.636 58.100 -0.028 0.000 1.031 110 Y CB 1.150 39.596 38.460 -0.024 0.000 1.246 110 Y HN 0.282 nan 8.280 nan 0.000 0.449 111 P HA 0.615 nan 4.420 nan 0.000 0.281 111 P C -1.042 176.305 177.300 0.077 0.000 1.264 111 P CA -0.551 62.615 63.100 0.110 0.000 0.824 111 P CB 2.135 33.857 31.700 0.037 0.000 1.092 112 V N -1.290 118.655 119.914 0.051 0.000 2.864 112 V HA 0.498 4.619 4.120 0.001 0.000 0.314 112 V C -0.207 175.859 176.094 -0.046 0.000 1.073 112 V CA -1.078 61.225 62.300 0.006 0.000 0.956 112 V CB 1.812 33.654 31.823 0.032 0.000 1.023 112 V HN 0.277 nan 8.190 nan 0.000 0.435 113 I N 3.472 123.990 120.570 -0.087 0.000 2.352 113 I HA 0.348 4.518 4.170 0.001 0.000 0.290 113 I C 0.381 176.495 176.117 -0.005 0.000 1.036 113 I CA 0.335 61.588 61.300 -0.077 0.000 1.336 113 I CB 0.526 38.381 38.000 -0.242 0.000 1.407 113 I HN 0.955 nan 8.210 nan 0.000 0.497 114 N N 8.319 127.045 118.700 0.045 0.000 2.800 114 N HA 0.352 5.093 4.740 0.001 0.000 0.240 114 N C -2.720 172.807 175.510 0.030 0.000 1.096 114 N CA -1.409 51.637 53.050 -0.006 0.000 0.877 114 N CB 1.250 39.702 38.487 -0.058 0.000 1.138 114 N HN 0.202 nan 8.380 nan 0.000 0.509 115 P HA 0.108 nan 4.420 nan 0.000 0.282 115 P C -0.882 176.325 177.300 -0.155 0.000 1.262 115 P CA -0.199 62.932 63.100 0.052 0.000 0.773 115 P CB 1.408 33.075 31.700 -0.054 0.000 0.879 116 V N 5.719 125.524 119.914 -0.182 0.000 2.357 116 V HA 0.352 4.473 4.120 0.001 0.000 0.284 116 V C 0.146 176.148 176.094 -0.154 0.000 1.018 116 V CA -0.417 61.681 62.300 -0.337 0.000 0.841 116 V CB 0.927 32.239 31.823 -0.851 0.000 0.991 116 V HN 0.353 nan 8.190 nan 0.000 0.437 117 L N 3.738 124.840 121.223 -0.203 0.000 2.334 117 L HA 0.821 5.161 4.340 0.001 0.000 0.276 117 L C 1.116 177.936 176.870 -0.084 0.000 1.014 117 L CA -0.378 54.355 54.840 -0.177 0.000 0.815 117 L CB 1.685 43.458 42.059 -0.477 0.000 1.268 117 L HN 0.825 nan 8.230 nan 0.000 0.428 118 G N 1.460 110.258 108.800 -0.004 0.000 2.141 118 G HA2 -0.278 3.682 3.960 0.001 0.000 0.242 118 G HA3 -0.278 3.682 3.960 0.001 0.000 0.242 118 G C 0.495 175.229 174.900 -0.278 0.000 0.982 118 G CA 0.362 45.351 45.100 -0.186 0.000 0.662 118 G HN 0.579 nan 8.290 nan 0.000 0.527 119 L N 1.419 122.609 121.223 -0.056 0.000 2.079 119 L HA -0.053 4.287 4.340 0.001 0.000 0.210 119 L C 2.891 179.729 176.870 -0.053 0.000 1.081 119 L CA 2.967 57.818 54.840 0.019 0.000 0.752 119 L CB -0.457 41.725 42.059 0.205 0.000 0.896 119 L HN 0.646 nan 8.230 nan 0.000 0.433 120 H N -1.154 117.959 119.070 0.070 0.000 2.457 120 H HA -0.178 4.378 4.556 0.001 0.000 0.297 120 H C 1.811 177.122 175.328 -0.029 0.000 1.092 120 H CA 1.470 57.525 56.048 0.012 0.000 1.309 120 H CB -0.489 29.272 29.762 -0.001 0.000 1.382 120 H HN 0.424 nan 8.280 nan 0.000 0.535 121 K N 0.772 120.971 120.400 -0.336 0.000 2.057 121 K HA 0.010 4.331 4.320 0.001 0.000 0.206 121 K C 2.631 179.143 176.600 -0.148 0.000 1.050 121 K CA 1.021 57.202 56.287 -0.176 0.000 0.935 121 K CB 0.056 32.452 32.500 -0.174 0.000 0.715 121 K HN 0.202 nan 8.250 nan 0.000 0.439 122 L N 0.814 121.971 121.223 -0.110 0.000 2.083 122 L HA -0.185 4.155 4.340 0.001 0.000 0.209 122 L C 2.308 179.093 176.870 -0.142 0.000 1.083 122 L CA 1.143 55.943 54.840 -0.066 0.000 0.752 122 L CB -0.397 41.671 42.059 0.015 0.000 0.899 122 L HN 0.195 nan 8.230 nan 0.000 0.433 123 I N -0.751 119.751 120.570 -0.113 0.000 2.286 123 I HA -0.259 3.911 4.170 0.001 0.000 0.245 123 I C 2.415 178.332 176.117 -0.333 0.000 1.104 123 I CA 0.697 61.934 61.300 -0.105 0.000 1.397 123 I CB -0.123 37.876 38.000 -0.003 0.000 1.072 123 I HN 0.197 nan 8.210 nan 0.000 0.417 124 L N 0.772 121.739 121.223 -0.428 0.000 2.131 124 L HA -0.157 4.184 4.340 0.001 0.000 0.210 124 L C 2.132 178.600 176.870 -0.669 0.000 1.092 124 L CA 1.866 56.250 54.840 -0.759 0.000 0.759 124 L CB -0.408 41.449 42.059 -0.336 0.000 0.903 124 L HN 0.154 nan 8.230 nan 0.000 0.435 125 L N -0.959 119.954 121.223 -0.516 0.000 2.313 125 L HA 0.156 4.497 4.340 0.001 0.000 0.214 125 L C 1.348 177.701 176.870 -0.862 0.000 1.119 125 L CA 0.332 54.788 54.840 -0.640 0.000 0.809 125 L CB -0.712 40.886 42.059 -0.768 0.000 0.933 125 L HN 0.383 nan 8.230 nan 0.000 0.449 126 G N -0.646 107.765 108.800 -0.649 0.000 2.509 126 G HA2 0.351 4.311 3.960 0.001 0.000 0.328 126 G HA3 0.351 4.311 3.960 0.001 0.000 0.328 126 G C -0.552 174.406 174.900 0.095 0.000 1.194 126 G CA -0.583 44.360 45.100 -0.261 0.000 0.967 126 G HN 0.184 nan 8.290 nan 0.000 0.488 127 N N -1.399 117.401 118.700 0.167 0.000 2.374 127 N HA 0.202 4.942 4.740 0.001 0.000 0.284 127 N C 1.256 176.855 175.510 0.147 0.000 1.280 127 N CA 0.060 53.206 53.050 0.158 0.000 0.963 127 N CB -0.401 38.180 38.487 0.157 0.000 1.141 127 N HN 0.249 nan 8.380 nan 0.000 0.565 128 T N -0.832 113.788 114.554 0.111 0.000 2.720 128 T HA -0.151 4.200 4.350 0.001 0.000 0.268 128 T C 1.252 176.033 174.700 0.135 0.000 1.037 128 T CA 1.330 63.486 62.100 0.093 0.000 1.144 128 T CB -0.604 68.305 68.868 0.069 0.000 0.864 128 T HN 0.449 nan 8.240 nan 0.000 0.444 129 F N 1.974 121.948 119.950 0.041 0.000 2.134 129 F HA -0.070 4.458 4.527 0.001 0.000 0.299 129 F C 2.224 178.059 175.800 0.059 0.000 1.097 129 F CA 1.334 59.359 58.000 0.041 0.000 1.264 129 F CB -0.261 38.763 39.000 0.039 0.000 1.001 129 F HN 0.202 nan 8.300 nan 0.000 0.479 130 E N -0.201 120.056 120.200 0.095 0.000 2.152 130 E HA -0.169 4.181 4.350 0.001 0.000 0.192 130 E C 1.875 178.471 176.600 -0.007 0.000 0.983 130 E CA 1.192 57.614 56.400 0.036 0.000 0.818 130 E CB -0.354 29.513 29.700 0.278 0.000 0.758 130 E HN 0.601 nan 8.360 nan 0.000 0.467 131 N N 0.768 119.483 118.700 0.026 0.000 2.084 131 N HA -0.133 4.607 4.740 0.001 0.000 0.190 131 N C 1.915 177.399 175.510 -0.043 0.000 1.030 131 N CA 0.796 53.856 53.050 0.016 0.000 0.849 131 N CB -0.083 38.436 38.487 0.054 0.000 1.012 131 N HN 0.065 nan 8.380 nan 0.000 0.423 132 I N 1.504 122.024 120.570 -0.084 0.000 2.264 132 I HA -0.265 3.905 4.170 0.001 0.000 0.248 132 I C 1.715 177.736 176.117 -0.160 0.000 1.111 132 I CA 0.889 62.118 61.300 -0.117 0.000 1.382 132 I CB -0.248 37.674 38.000 -0.130 0.000 1.060 132 I HN 0.210 nan 8.210 nan 0.000 0.418 133 N N 0.290 118.852 118.700 -0.230 0.000 2.244 133 N HA -0.105 4.636 4.740 0.001 0.000 0.183 133 N C 1.932 177.380 175.510 -0.103 0.000 1.016 133 N CA 1.054 53.983 53.050 -0.201 0.000 0.866 133 N CB -0.270 38.068 38.487 -0.249 0.000 0.980 133 N HN 0.189 nan 8.380 nan 0.000 0.430 134 V N 0.852 120.727 119.914 -0.066 0.000 2.343 134 V HA -0.150 3.970 4.120 0.001 0.000 0.247 134 V C 2.436 178.500 176.094 -0.049 0.000 1.051 134 V CA 1.084 63.367 62.300 -0.028 0.000 1.036 134 V CB -0.437 31.385 31.823 -0.001 0.000 0.654 134 V HN 0.044 nan 8.190 nan 0.000 0.451 135 V N -0.618 119.256 119.914 -0.067 0.000 2.343 135 V HA -0.181 3.939 4.120 0.001 0.000 0.247 135 V C 1.543 177.579 176.094 -0.096 0.000 1.051 135 V CA 1.378 63.627 62.300 -0.086 0.000 1.036 135 V CB -0.610 31.168 31.823 -0.076 0.000 0.654 135 V HN 0.516 nan 8.190 nan 0.000 0.451 139 S N 0.940 116.572 115.700 -0.113 0.000 2.453 139 S HA -0.102 4.368 4.470 0.001 0.000 0.231 139 S C 1.410 175.928 174.600 -0.137 0.000 1.005 139 S CA 1.542 59.677 58.200 -0.108 0.000 0.949 139 S CB -0.402 62.737 63.200 -0.102 0.000 0.774 139 S HN 0.584 nan 8.310 nan 0.000 0.510 140 N N 0.877 119.438 118.700 -0.231 0.000 2.381 140 N HA -0.002 4.738 4.740 0.001 0.000 0.182 140 N C 0.356 175.559 175.510 -0.513 0.000 1.025 140 N CA 1.029 53.836 53.050 -0.406 0.000 0.888 140 N CB -0.350 37.783 38.487 -0.589 0.000 0.965 140 N HN 0.599 nan 8.380 nan 0.000 0.438 141 Y N -0.199 120.095 120.300 -0.010 0.000 2.467 141 Y HA 0.260 4.811 4.550 0.001 0.000 0.250 141 Y C 0.538 176.438 175.900 -0.000 0.000 1.155 141 Y CA -0.486 57.622 58.100 0.013 0.000 1.249 141 Y CB 0.185 38.674 38.460 0.049 0.000 1.146 141 Y HN -0.292 nan 8.280 nan 0.000 0.524 142 V N 1.100 121.050 119.914 0.060 0.000 2.485 142 V HA 0.285 4.405 4.120 0.001 0.000 0.287 142 V C 1.188 177.289 176.094 0.010 0.000 1.022 142 V CA 1.433 63.748 62.300 0.024 0.000 1.067 142 V CB 0.168 31.979 31.823 -0.021 0.000 0.967 142 V HN 0.706 nan 8.190 nan 0.000 0.479 143 G N 4.669 113.476 108.800 0.012 0.000 2.218 143 G HA2 -0.200 3.760 3.960 0.001 0.000 0.216 143 G HA3 -0.200 3.760 3.960 0.001 0.000 0.216 143 G C 0.282 175.182 174.900 0.000 0.000 0.994 143 G CA -0.044 45.056 45.100 -0.000 0.000 0.637 143 G HN 0.871 nan 8.290 nan 0.000 0.505 144 R N 1.110 121.622 120.500 0.020 0.000 2.296 144 R HA 0.526 4.867 4.340 0.001 0.000 0.323 144 R C 0.664 176.936 176.300 -0.047 0.000 1.067 144 R CA 0.142 56.240 56.100 -0.004 0.000 0.946 144 R CB 0.628 30.951 30.300 0.038 0.000 0.991 144 R HN 0.339 nan 8.270 nan 0.000 0.448 145 E N 2.186 122.346 120.200 -0.066 0.000 2.472 145 E HA -0.150 4.200 4.350 0.001 0.000 0.200 145 E C 0.625 177.151 176.600 -0.123 0.000 1.046 145 E CA 0.635 56.992 56.400 -0.072 0.000 0.871 145 E CB 0.241 29.911 29.700 -0.049 0.000 0.806 145 E HN 0.716 nan 8.360 nan 0.000 0.533 146 E N 1.519 121.579 120.200 -0.234 0.000 2.418 146 E HA -0.109 4.241 4.350 0.001 0.000 0.197 146 E C 1.144 177.636 176.600 -0.181 0.000 1.026 146 E CA 0.678 56.833 56.400 -0.408 0.000 0.862 146 E CB -0.157 29.004 29.700 -0.899 0.000 0.799 146 E HN 0.143 nan 8.360 nan 0.000 0.518 147 R N 0.093 120.525 120.500 -0.113 0.000 2.747 147 R HA 0.461 4.801 4.340 0.001 0.000 0.272 147 R C -1.509 174.743 176.300 -0.079 0.000 1.032 147 R CA -0.842 55.215 56.100 -0.071 0.000 0.896 147 R CB 0.325 30.586 30.300 -0.065 0.000 1.253 147 R HN -0.029 nan 8.270 nan 0.000 0.461 148 I N 1.398 121.904 120.570 -0.106 0.000 2.439 148 I HA 0.467 4.637 4.170 0.001 0.000 0.283 148 I C -0.206 175.735 176.117 -0.294 0.000 1.023 148 I CA -0.989 60.183 61.300 -0.213 0.000 1.100 148 I CB 1.868 39.742 38.000 -0.210 0.000 1.238 148 I HN 0.796 nan 8.210 nan 0.000 0.445 149 A N 6.603 129.245 122.820 -0.296 0.000 2.309 149 A HA 0.763 5.083 4.320 0.001 0.000 0.298 149 A C -1.067 176.295 177.584 -0.369 0.000 1.165 149 A CA -0.117 51.790 52.037 -0.217 0.000 0.821 149 A CB 0.265 19.240 19.000 -0.041 0.000 1.102 149 A HN 0.552 nan 8.150 nan 0.000 0.500 150 F N 1.800 121.747 119.950 -0.005 0.000 2.430 150 F HA 0.339 4.866 4.527 0.001 0.000 0.362 150 F C -0.881 175.013 175.800 0.156 0.000 1.103 150 F CA -0.174 57.870 58.000 0.075 0.000 1.045 150 F CB 1.130 40.227 39.000 0.161 0.000 1.276 150 F HN 0.504 nan 8.300 nan 0.000 0.444 151 Y N 3.286 123.704 120.300 0.197 0.000 2.504 151 Y HA 0.274 4.824 4.550 0.001 0.000 0.351 151 Y C -0.277 175.797 175.900 0.289 0.000 0.988 151 Y CA -0.689 57.544 58.100 0.223 0.000 1.239 151 Y CB 0.015 38.541 38.460 0.111 0.000 1.128 151 Y HN 0.336 nan 8.280 nan 0.000 0.525 152 F N 3.925 124.063 119.950 0.314 0.000 2.438 152 F HA 0.363 4.891 4.527 0.001 0.000 0.360 152 F C 0.249 176.391 175.800 0.571 0.000 1.118 152 F CA -0.805 57.465 58.000 0.450 0.000 1.164 152 F CB 0.357 39.569 39.000 0.354 0.000 1.131 152 F HN 0.196 nan 8.300 nan 0.000 0.527 153 V N 1.685 121.927 119.914 0.547 0.000 2.656 153 V HA 0.514 4.634 4.120 0.001 0.000 0.307 153 V C -0.390 175.429 176.094 -0.458 0.000 1.051 153 V CA -1.061 61.402 62.300 0.273 0.000 0.893 153 V CB 1.893 33.835 31.823 0.198 0.000 0.999 153 V HN 0.648 nan 8.190 nan 0.000 0.426 154 N N 3.681 121.848 118.700 -0.888 0.000 2.415 154 N HA 0.166 4.906 4.740 0.001 0.000 0.250 154 N C 1.076 176.278 175.510 -0.514 0.000 1.127 154 N CA 0.152 52.517 53.050 -1.142 0.000 0.945 154 N CB 0.786 38.593 38.487 -1.134 0.000 1.196 154 N HN 0.948 nan 8.380 nan 0.000 0.499 155 R N 3.848 124.134 120.500 -0.358 0.000 2.112 155 R HA -0.188 4.152 4.340 0.001 0.000 0.242 155 R C 0.835 177.067 176.300 -0.114 0.000 1.137 155 R CA 1.644 57.647 56.100 -0.162 0.000 0.944 155 R CB 0.042 30.279 30.300 -0.104 0.000 0.857 155 R HN 0.544 nan 8.270 nan 0.000 0.435 156 N N 0.136 118.763 118.700 -0.122 0.000 2.149 156 N HA -0.139 4.601 4.740 0.001 0.000 0.188 156 N C 1.827 177.306 175.510 -0.052 0.000 1.019 156 N CA 1.326 54.334 53.050 -0.071 0.000 0.857 156 N CB -0.350 38.099 38.487 -0.063 0.000 0.997 156 N HN 0.096 nan 8.380 nan 0.000 0.426 157 V N 1.721 121.580 119.914 -0.091 0.000 2.343 157 V HA -0.173 3.947 4.120 0.001 0.000 0.247 157 V C 2.239 178.347 176.094 0.024 0.000 1.051 157 V CA 1.255 63.531 62.300 -0.040 0.000 1.036 157 V CB -0.327 31.450 31.823 -0.076 0.000 0.654 157 V HN 0.229 nan 8.190 nan 0.000 0.451 158 I N -0.139 120.440 120.570 0.015 0.000 2.233 158 I HA -0.169 4.002 4.170 0.001 0.000 0.243 158 I C 2.602 178.758 176.117 0.064 0.000 1.093 158 I CA 1.528 62.867 61.300 0.065 0.000 1.380 158 I CB -0.403 37.624 38.000 0.045 0.000 1.067 158 I HN 0.345 nan 8.210 nan 0.000 0.413 159 E N 2.086 122.298 120.200 0.021 0.000 2.070 159 E HA -0.254 4.096 4.350 0.001 0.000 0.197 159 E C 1.991 178.603 176.600 0.020 0.000 1.004 159 E CA 1.848 58.255 56.400 0.012 0.000 0.805 159 E CB -0.106 29.590 29.700 -0.007 0.000 0.744 159 E HN 0.323 nan 8.360 nan 0.000 0.451 160 K N -1.438 118.980 120.400 0.030 0.000 2.296 160 K HA -0.098 4.223 4.320 0.001 0.000 0.200 160 K C 2.134 178.771 176.600 0.062 0.000 1.048 160 K CA 1.131 57.438 56.287 0.033 0.000 0.966 160 K CB -0.204 32.313 32.500 0.028 0.000 0.754 160 K HN 0.291 nan 8.250 nan 0.000 0.466 161 H N 0.062 119.126 119.070 -0.010 0.000 2.355 161 H HA 0.114 4.671 4.556 0.001 0.000 0.303 161 H C -0.121 175.202 175.328 -0.007 0.000 1.061 161 H CA 0.999 57.042 56.048 -0.008 0.000 1.368 161 H CB 0.527 30.284 29.762 -0.009 0.000 1.412 161 H HN -0.047 nan 8.280 nan 0.000 0.523 162 S N -0.712 114.964 115.700 -0.040 0.000 2.446 162 S HA 0.221 4.691 4.470 0.001 0.000 0.230 162 S C 0.582 175.171 174.600 -0.018 0.000 1.051 162 S CA -0.065 58.079 58.200 -0.093 0.000 1.113 162 S CB 0.586 63.718 63.200 -0.115 0.000 1.184 162 S HN 0.377 nan 8.310 nan 0.000 0.435 163 S N 4.589 120.276 115.700 -0.023 0.000 2.374 163 S HA -0.009 4.462 4.470 0.001 0.000 0.227 163 S C -1.030 173.563 174.600 -0.011 0.000 1.037 163 S CA 1.856 60.049 58.200 -0.011 0.000 1.024 163 S CB -0.633 62.559 63.200 -0.014 0.000 0.861 163 S HN 0.646 nan 8.310 nan 0.000 0.456 164 P HA -0.059 nan 4.420 nan 0.000 0.215 164 P C 1.367 178.661 177.300 -0.010 0.000 1.153 164 P CA 0.848 63.941 63.100 -0.013 0.000 0.853 164 P CB -0.081 31.610 31.700 -0.015 0.000 0.788 165 I N -1.241 119.327 120.570 -0.005 0.000 2.208 165 I HA -0.194 3.977 4.170 0.001 0.000 0.245 165 I C 2.208 178.323 176.117 -0.002 0.000 1.097 165 I CA 1.350 62.651 61.300 0.002 0.000 1.363 165 I CB -1.544 36.472 38.000 0.027 0.000 1.051 165 I HN 0.002 nan 8.210 nan 0.000 0.413 166 L N 1.151 122.376 121.223 0.002 0.000 2.017 166 L HA -0.205 4.136 4.340 0.001 0.000 0.208 166 L C 2.145 179.007 176.870 -0.013 0.000 1.073 166 L CA 1.974 56.812 54.840 -0.003 0.000 0.745 166 L CB -0.871 41.188 42.059 -0.001 0.000 0.894 166 L HN 0.205 nan 8.230 nan 0.000 0.432 167 D N -0.604 119.788 120.400 -0.012 0.000 2.144 167 D HA -0.195 4.445 4.640 0.001 0.000 0.199 167 D C 2.324 178.611 176.300 -0.021 0.000 0.984 167 D CA 1.401 55.393 54.000 -0.014 0.000 0.834 167 D CB 0.033 40.826 40.800 -0.012 0.000 0.955 167 D HN 0.381 nan 8.370 nan 0.000 0.465 168 L N 0.653 121.862 121.223 -0.024 0.000 2.056 168 L HA -0.124 4.216 4.340 0.001 0.000 0.207 168 L C 2.635 179.477 176.870 -0.046 0.000 1.078 168 L CA 0.528 55.349 54.840 -0.032 0.000 0.749 168 L CB -0.252 41.787 42.059 -0.032 0.000 0.901 168 L HN 0.088 nan 8.230 nan 0.000 0.433 169 L N -0.278 120.916 121.223 -0.048 0.000 2.017 169 L HA -0.244 4.096 4.340 0.001 0.000 0.208 169 L C 2.505 179.334 176.870 -0.070 0.000 1.073 169 L CA 1.500 56.296 54.840 -0.072 0.000 0.745 169 L CB -0.212 41.810 42.059 -0.062 0.000 0.894 169 L HN 0.335 nan 8.230 nan 0.000 0.432 170 E N -0.655 119.519 120.200 -0.044 0.000 2.204 170 E HA -0.281 4.070 4.350 0.001 0.000 0.195 170 E C 1.857 178.437 176.600 -0.033 0.000 0.990 170 E CA 0.974 57.354 56.400 -0.032 0.000 0.821 170 E CB 0.025 29.715 29.700 -0.016 0.000 0.750 170 E HN 0.528 nan 8.360 nan 0.000 0.477 171 E N 0.848 121.026 120.200 -0.036 0.000 2.046 171 E HA -0.146 4.205 4.350 0.001 0.000 0.190 171 E C 2.251 178.826 176.600 -0.042 0.000 0.982 171 E CA 1.419 57.799 56.400 -0.033 0.000 0.800 171 E CB 0.200 29.882 29.700 -0.031 0.000 0.756 171 E HN 0.217 nan 8.360 nan 0.000 0.449 172 V N 0.014 119.892 119.914 -0.059 0.000 2.809 172 V HA -0.002 4.118 4.120 0.001 0.000 0.256 172 V C 1.358 177.407 176.094 -0.075 0.000 1.080 172 V CA 0.628 62.886 62.300 -0.070 0.000 1.102 172 V CB -0.879 30.890 31.823 -0.089 0.000 0.705 172 V HN 0.144 nan 8.190 nan 0.000 0.475 173 V N -0.300 119.566 119.914 -0.080 0.000 3.083 173 V HA 0.473 4.593 4.120 0.001 0.000 0.306 173 V C 1.604 177.673 176.094 -0.041 0.000 1.077 173 V CA 0.492 62.746 62.300 -0.077 0.000 1.073 173 V CB 0.678 32.448 31.823 -0.089 0.000 1.081 173 V HN 0.528 nan 8.190 nan 0.000 0.474 174 T N -1.201 113.334 114.554 -0.032 0.000 3.044 174 T HA 0.237 4.588 4.350 0.001 0.000 0.255 174 T C 0.794 175.508 174.700 0.023 0.000 1.073 174 T CA 0.641 62.738 62.100 -0.006 0.000 1.125 174 T CB -0.050 68.816 68.868 -0.002 0.000 0.908 174 T HN 0.717 nan 8.240 nan 0.000 0.480 175 S N -0.023 115.691 115.700 0.024 0.000 2.546 175 S HA 0.719 5.190 4.470 0.001 0.000 0.274 175 S C -1.339 173.296 174.600 0.059 0.000 1.121 175 S CA -0.873 57.375 58.200 0.080 0.000 0.887 175 S CB 1.746 65.065 63.200 0.199 0.000 1.094 175 S HN 0.363 nan 8.310 nan 0.000 0.474 176 I N 2.790 123.412 120.570 0.086 0.000 2.499 176 I HA 0.464 4.634 4.170 0.001 0.000 0.288 176 I C -1.193 174.990 176.117 0.111 0.000 1.048 176 I CA -0.533 60.811 61.300 0.074 0.000 1.062 176 I CB 1.537 39.565 38.000 0.046 0.000 1.238 176 I HN 0.296 nan 8.210 nan 0.000 0.426 177 L N 5.714 127.008 121.223 0.117 0.000 2.346 177 L HA 0.570 4.910 4.340 0.001 0.000 0.276 177 L C -0.406 176.521 176.870 0.095 0.000 1.006 177 L CA -0.544 54.380 54.840 0.140 0.000 0.817 177 L CB 2.183 44.364 42.059 0.203 0.000 1.272 177 L HN 0.585 nan 8.230 nan 0.000 0.421 178 E N 3.171 123.424 120.200 0.088 0.000 2.216 178 E HA 0.430 4.780 4.350 0.001 0.000 0.260 178 E C -1.081 175.563 176.600 0.072 0.000 0.880 178 E CA -0.637 55.806 56.400 0.071 0.000 0.765 178 E CB 1.809 31.541 29.700 0.053 0.000 1.174 178 E HN 0.465 nan 8.360 nan 0.000 0.417 179 I N 4.072 124.691 120.570 0.083 0.000 2.471 179 I HA 0.138 4.309 4.170 0.001 0.000 0.286 179 I C 0.622 176.775 176.117 0.059 0.000 1.079 179 I CA 0.216 61.559 61.300 0.071 0.000 1.398 179 I CB 0.825 38.880 38.000 0.091 0.000 1.403 179 I HN 0.519 nan 8.210 nan 0.000 0.530 180 T N 0.126 114.703 114.554 0.039 0.000 2.864 180 T HA 0.279 4.630 4.350 0.001 0.000 0.289 180 T C 0.517 175.227 174.700 0.017 0.000 1.082 180 T CA -0.800 61.318 62.100 0.029 0.000 1.009 180 T CB 1.969 70.851 68.868 0.025 0.000 1.234 180 T HN 0.427 nan 8.240 nan 0.000 0.526 181 D N 0.861 121.269 120.400 0.013 0.000 2.178 181 D HA -0.069 4.571 4.640 0.001 0.000 0.201 181 D C 2.091 178.392 176.300 0.001 0.000 0.980 181 D CA 1.822 55.825 54.000 0.005 0.000 0.842 181 D CB -0.138 40.665 40.800 0.004 0.000 0.948 181 D HN 0.690 nan 8.370 nan 0.000 0.472 182 S N -0.741 114.962 115.700 0.004 0.000 2.593 182 S HA 0.399 4.870 4.470 0.001 0.000 0.217 182 S C 1.008 175.608 174.600 0.001 0.000 0.966 182 S CA 0.319 58.520 58.200 0.002 0.000 0.914 182 S CB 0.939 64.142 63.200 0.005 0.000 0.776 182 S HN 0.345 nan 8.310 nan 0.000 0.523 183 G N 0.624 109.425 108.800 0.002 0.000 2.357 183 G HA2 0.197 4.158 3.960 0.001 0.000 0.289 183 G HA3 0.197 4.158 3.960 0.001 0.000 0.289 183 G C -1.562 173.348 174.900 0.016 0.000 1.302 183 G CA -0.943 44.157 45.100 0.000 0.000 0.936 183 G HN 0.302 nan 8.290 nan 0.000 0.513 184 I N 1.154 121.741 120.570 0.027 0.000 2.315 184 I HA 0.387 4.557 4.170 0.001 0.000 0.291 184 I C 0.348 176.510 176.117 0.074 0.000 1.006 184 I CA -0.486 60.850 61.300 0.060 0.000 1.265 184 I CB 1.135 39.191 38.000 0.093 0.000 1.387 184 I HN 0.265 nan 8.210 nan 0.000 0.475 185 I N 7.014 127.625 120.570 0.069 0.000 2.365 185 I HA 0.259 4.429 4.170 0.001 0.000 0.291 185 I C 0.133 176.300 176.117 0.084 0.000 1.004 185 I CA -0.414 60.925 61.300 0.064 0.000 1.311 185 I CB 1.220 39.248 38.000 0.048 0.000 1.401 185 I HN 0.428 nan 8.210 nan 0.000 0.491 186 I N 7.252 127.870 120.570 0.079 0.000 2.268 186 I HA 0.128 4.299 4.170 0.001 0.000 0.290 186 I C 1.143 177.300 176.117 0.066 0.000 1.125 186 I CA -0.172 61.183 61.300 0.092 0.000 1.236 186 I CB 0.180 38.227 38.000 0.077 0.000 1.469 186 I HN 0.633 nan 8.210 nan 0.000 0.512 187 K N 3.587 124.026 120.400 0.065 0.000 2.148 187 K HA -0.032 4.289 4.320 0.001 0.000 0.204 187 K C 0.726 177.350 176.600 0.041 0.000 1.050 187 K CA 1.107 57.421 56.287 0.046 0.000 0.942 187 K CB 0.197 32.721 32.500 0.040 0.000 0.724 187 K HN 0.391 nan 8.250 nan 0.000 0.446 188 K N -0.123 120.309 120.400 0.054 0.000 2.527 188 K HA 0.281 4.601 4.320 0.001 0.000 0.260 188 K C -1.758 174.881 176.600 0.065 0.000 0.937 188 K CA -0.530 55.784 56.287 0.046 0.000 0.826 188 K CB 2.300 34.821 32.500 0.034 0.000 1.359 188 K HN -0.075 nan 8.250 nan 0.000 0.434 189 S N 2.627 118.356 115.700 0.049 0.000 2.552 189 S HA 0.353 4.824 4.470 0.001 0.000 0.272 189 S C 0.308 174.929 174.600 0.034 0.000 1.150 189 S CA -0.768 57.466 58.200 0.057 0.000 0.849 189 S CB 1.032 64.256 63.200 0.039 0.000 1.113 189 S HN 0.650 nan 8.310 nan 0.000 0.458 190 I N 1.603 122.196 120.570 0.038 0.000 2.439 190 I HA 0.020 4.190 4.170 0.001 0.000 0.251 190 I C 0.559 176.679 176.117 0.006 0.000 1.139 190 I CA 0.896 62.209 61.300 0.021 0.000 1.438 190 I CB -0.004 38.012 38.000 0.027 0.000 1.085 190 I HN 0.433 nan 8.210 nan 0.000 0.427 191 K N 2.009 122.407 120.400 -0.004 0.000 2.231 191 K HA 0.094 4.414 4.320 0.001 0.000 0.275 191 K C 0.170 176.761 176.600 -0.014 0.000 1.105 191 K CA -0.243 56.034 56.287 -0.018 0.000 0.931 191 K CB 0.635 33.109 32.500 -0.043 0.000 1.296 191 K HN 0.092 nan 8.250 nan 0.000 0.446 192 D N 2.204 122.600 120.400 -0.007 0.000 2.239 192 D HA -0.264 4.376 4.640 0.001 0.000 0.202 192 D C 1.439 177.735 176.300 -0.007 0.000 0.993 192 D CA 1.441 55.438 54.000 -0.004 0.000 0.874 192 D CB 0.359 41.157 40.800 -0.003 0.000 0.922 192 D HN 0.664 nan 8.370 nan 0.000 0.464 193 E N 0.830 121.022 120.200 -0.013 0.000 2.153 193 E HA -0.163 4.187 4.350 0.001 0.000 0.194 193 E C 2.305 178.895 176.600 -0.017 0.000 0.988 193 E CA 0.815 57.207 56.400 -0.015 0.000 0.811 193 E CB -0.014 29.675 29.700 -0.019 0.000 0.746 193 E HN 0.512 nan 8.360 nan 0.000 0.466 194 I N -2.540 118.015 120.570 -0.025 0.000 3.854 194 I HA 0.332 4.502 4.170 0.001 0.000 0.312 194 I C 0.878 176.991 176.117 -0.008 0.000 1.273 194 I CA -0.256 61.028 61.300 -0.027 0.000 1.298 194 I CB 0.069 38.033 38.000 -0.061 0.000 1.071 194 I HN -0.105 nan 8.210 nan 0.000 0.428 195 A N 2.007 124.826 122.820 -0.001 0.000 2.546 195 A HA 0.387 4.707 4.320 0.001 0.000 0.243 195 A C 1.551 179.143 177.584 0.013 0.000 1.063 195 A CA 0.849 52.893 52.037 0.012 0.000 0.757 195 A CB -0.704 18.303 19.000 0.011 0.000 0.991 195 A HN 1.094 nan 8.150 nan 0.000 0.503 196 G N 1.619 110.432 108.800 0.021 0.000 2.199 196 G HA2 -0.222 3.739 3.960 0.001 0.000 0.254 196 G HA3 -0.222 3.739 3.960 0.001 0.000 0.254 196 G C 0.376 175.288 174.900 0.020 0.000 0.982 196 G CA 0.634 45.746 45.100 0.020 0.000 0.632 196 G HN 0.768 nan 8.290 nan 0.000 0.529 197 K N 0.314 120.725 120.400 0.019 0.000 2.126 197 K HA 0.691 5.011 4.320 0.001 0.000 0.257 197 K C 0.490 177.108 176.600 0.029 0.000 1.007 197 K CA -0.461 55.837 56.287 0.018 0.000 0.928 197 K CB 1.148 33.654 32.500 0.010 0.000 1.013 197 K HN 0.350 nan 8.250 nan 0.000 0.473 198 I N 1.595 122.181 120.570 0.027 0.000 2.433 198 I HA 0.272 4.442 4.170 0.001 0.000 0.292 198 I C -0.098 176.038 176.117 0.033 0.000 1.001 198 I CA -1.151 60.169 61.300 0.033 0.000 1.119 198 I CB 1.872 39.888 38.000 0.025 0.000 1.289 198 I HN 0.247 nan 8.210 nan 0.000 0.438 199 V N 1.554 121.496 119.914 0.046 0.000 3.074 199 V HA 0.638 4.759 4.120 0.001 0.000 0.314 199 V C -0.199 175.907 176.094 0.020 0.000 1.117 199 V CA -0.510 61.816 62.300 0.043 0.000 1.014 199 V CB 1.948 33.818 31.823 0.079 0.000 1.057 199 V HN 0.681 nan 8.190 nan 0.000 0.438 200 S N 2.579 118.276 115.700 -0.006 0.000 2.128 200 S HA 0.406 4.876 4.470 0.001 0.000 0.157 200 S C -1.562 172.979 174.600 -0.098 0.000 1.650 200 S CA -0.573 57.597 58.200 -0.051 0.000 1.269 200 S CB 0.910 64.088 63.200 -0.035 0.000 1.227 200 S HN 0.892 nan 8.310 nan 0.000 0.405 201 P HA -0.070 nan 4.420 nan 0.000 0.221 201 P C 0.859 177.903 177.300 -0.427 0.000 1.145 201 P CA 0.810 63.740 63.100 -0.283 0.000 0.795 201 P CB 0.050 31.465 31.700 -0.475 0.000 0.775 202 L N -0.959 120.001 121.223 -0.439 0.000 2.675 202 L HA 0.087 4.427 4.340 0.001 0.000 0.239 202 L C 1.036 177.854 176.870 -0.086 0.000 1.151 202 L CA -0.008 54.650 54.840 -0.302 0.000 0.905 202 L CB -0.597 41.319 42.059 -0.238 0.000 1.057 202 L HN -0.044 nan 8.230 nan 0.000 0.435 203 L N 0.335 121.519 121.223 -0.064 0.000 2.264 203 L HA 0.247 4.588 4.340 0.001 0.000 0.289 203 L C -0.013 176.869 176.870 0.019 0.000 1.044 203 L CA -0.291 54.541 54.840 -0.014 0.000 0.807 203 L CB 1.153 43.202 42.059 -0.017 0.000 1.192 203 L HN 0.134 nan 8.230 nan 0.000 0.425 204 N N 0.000 118.718 118.700 0.030 0.000 1.763 204 N HA 0.000 4.740 4.740 0.001 0.000 0.220 204 N CA 0.000 53.073 53.050 0.039 0.000 0.885 204 N CB 0.000 38.511 38.487 0.040 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667