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 3nkw_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 D N 1.701 122.090 120.400 -0.019 0.000 2.780 2 D HA 0.498 5.140 4.640 0.004 0.000 0.242 2 D C -2.277 174.010 176.300 -0.021 0.000 1.135 2 D CA -1.267 52.722 54.000 -0.018 0.000 0.859 2 D CB 2.160 42.949 40.800 -0.019 0.000 1.530 2 D HN -0.221 nan 8.370 nan 0.000 0.493 3 P HA 0.447 nan 4.420 nan 0.000 0.279 3 P C -2.315 174.971 177.300 -0.023 0.000 1.239 3 P CA -0.913 62.176 63.100 -0.019 0.000 0.789 3 P CB 0.136 31.829 31.700 -0.013 0.000 0.933 4 P HA 0.547 nan 4.420 nan 0.000 0.288 4 P C -1.562 175.722 177.300 -0.027 0.000 1.300 4 P CA -1.090 61.989 63.100 -0.034 0.000 0.910 4 P CB 1.522 33.191 31.700 -0.053 0.000 1.256 5 A N 0.072 122.875 122.820 -0.029 0.000 3.016 5 A HA 0.390 4.712 4.320 0.004 0.000 0.303 5 A C 0.940 178.510 177.584 -0.024 0.000 1.507 5 A CA -0.389 51.634 52.037 -0.023 0.000 1.196 5 A CB -1.255 17.730 19.000 -0.024 0.000 1.169 5 A HN 0.630 nan 8.150 nan 0.000 0.544 6 c N 0.940 119.534 118.600 -0.011 0.000 2.370 6 c HA 0.351 4.923 4.570 0.004 0.000 0.348 6 c C 2.095 176.197 174.090 0.021 0.000 1.477 6 c CA 0.983 57.315 56.329 0.004 0.000 2.302 6 c CB -0.404 42.117 42.510 0.017 0.000 2.220 6 c HN 0.749 nan 8.230 nan 0.000 0.625 7 G N 1.558 110.377 108.800 0.032 0.000 3.090 7 G HA2 0.183 4.145 3.960 0.004 0.000 0.259 7 G HA3 0.183 4.145 3.960 0.004 0.000 0.259 7 G C 0.878 175.783 174.900 0.008 0.000 0.797 7 G CA 0.795 45.918 45.100 0.039 0.000 2.032 7 G HN 0.740 nan 8.290 nan 0.000 0.614 8 S N 0.436 116.127 115.700 -0.014 0.000 2.710 8 S HA 0.229 4.701 4.470 0.004 0.000 0.224 8 S C 0.751 175.313 174.600 -0.064 0.000 0.948 8 S CA -0.491 57.686 58.200 -0.039 0.000 0.949 8 S CB -0.109 63.060 63.200 -0.052 0.000 0.778 8 S HN 0.379 nan 8.310 nan 0.000 0.498 9 I N 2.246 122.800 120.570 -0.027 0.000 2.416 9 I HA 0.174 4.346 4.170 0.004 0.000 0.288 9 I C -0.171 175.931 176.117 -0.025 0.000 1.051 9 I CA -0.789 60.501 61.300 -0.017 0.000 1.375 9 I CB 1.259 39.315 38.000 0.095 0.000 1.407 9 I HN -0.014 nan 8.210 nan 0.000 0.516 10 V N 8.817 128.662 119.914 -0.115 0.000 2.439 10 V HA 0.129 4.252 4.120 0.004 0.000 0.271 10 V C -1.994 174.203 176.094 0.172 0.000 1.040 10 V CA -1.396 60.883 62.300 -0.035 0.000 1.002 10 V CB 0.134 31.828 31.823 -0.214 0.000 1.000 10 V HN 0.598 nan 8.190 nan 0.000 0.477 11 P HA 0.272 nan 4.420 nan 0.000 0.275 11 P C 0.827 178.160 177.300 0.055 0.000 1.228 11 P CA -0.460 62.712 63.100 0.119 0.000 0.786 11 P CB 0.707 32.436 31.700 0.048 0.000 0.927 12 R N 1.707 122.167 120.500 -0.068 0.000 2.191 12 R HA -0.253 4.089 4.340 0.004 0.000 0.248 12 R C 2.012 177.916 176.300 -0.660 0.000 1.127 12 R CA 1.713 57.466 56.100 -0.578 0.000 0.943 12 R CB -0.705 29.378 30.300 -0.363 0.000 0.891 12 R HN 0.468 nan 8.270 nan 0.000 0.439 13 R N 0.769 121.085 120.500 -0.307 0.000 2.170 13 R HA -0.169 4.174 4.340 0.004 0.000 0.242 13 R C 1.988 178.201 176.300 -0.146 0.000 1.145 13 R CA 1.323 57.297 56.100 -0.210 0.000 0.984 13 R CB -0.384 29.849 30.300 -0.112 0.000 0.869 13 R HN 0.551 nan 8.270 nan 0.000 0.455 14 E N 0.304 120.454 120.200 -0.084 0.000 2.216 14 E HA -0.089 4.263 4.350 0.004 0.000 0.192 14 E C 1.269 177.953 176.600 0.140 0.000 0.988 14 E CA 0.611 57.036 56.400 0.042 0.000 0.834 14 E CB 0.097 29.860 29.700 0.105 0.000 0.772 14 E HN 0.508 nan 8.360 nan 0.000 0.479 15 W N 0.070 121.429 121.300 0.098 0.000 3.316 15 W HA 0.329 4.992 4.660 0.004 0.000 0.327 15 W C -0.512 176.038 176.519 0.051 0.000 1.232 15 W CA -0.360 57.046 57.345 0.102 0.000 1.805 15 W CB 0.133 29.688 29.460 0.158 0.000 1.090 15 W HN -0.097 nan 8.180 nan 0.000 0.654 16 R N -0.019 120.399 120.500 -0.138 0.000 3.527 16 R HA -0.171 4.172 4.340 0.004 0.000 0.288 16 R C 0.332 176.461 176.300 -0.285 0.000 1.146 16 R CA 0.999 57.015 56.100 -0.141 0.000 0.778 16 R CB -2.586 27.722 30.300 0.012 0.000 1.289 16 R HN 0.286 nan 8.270 nan 0.000 0.454 17 A N 0.955 123.322 122.820 -0.755 0.000 2.498 17 A HA 0.373 4.695 4.320 0.004 0.000 0.239 17 A C 1.141 178.534 177.584 -0.320 0.000 1.068 17 A CA -0.149 51.412 52.037 -0.794 0.000 0.766 17 A CB 0.326 18.565 19.000 -1.268 0.000 1.003 17 A HN 0.310 nan 8.150 nan 0.000 0.497 18 L N 1.373 122.507 121.223 -0.147 0.000 2.467 18 L HA 0.309 4.652 4.340 0.004 0.000 0.270 18 L C 1.198 178.020 176.870 -0.081 0.000 1.205 18 L CA -0.155 54.644 54.840 -0.069 0.000 0.828 18 L CB 0.388 42.449 42.059 0.003 0.000 1.101 18 L HN 0.833 nan 8.230 nan 0.000 0.479 19 A N 2.272 125.059 122.820 -0.056 0.000 2.511 19 A HA 0.225 4.547 4.320 0.004 0.000 0.242 19 A C 0.347 177.919 177.584 -0.021 0.000 1.069 19 A CA -0.020 51.988 52.037 -0.049 0.000 0.763 19 A CB 0.368 19.348 19.000 -0.034 0.000 1.001 19 A HN 0.665 nan 8.150 nan 0.000 0.498 20 S N 0.618 116.305 115.700 -0.022 0.000 2.592 20 S HA 0.207 4.680 4.470 0.004 0.000 0.271 20 S C 0.680 175.281 174.600 0.001 0.000 1.326 20 S CA -0.158 58.042 58.200 -0.000 0.000 1.024 20 S CB 0.457 63.652 63.200 -0.008 0.000 0.921 20 S HN 0.696 nan 8.310 nan 0.000 0.527 21 E N 1.019 121.225 120.200 0.009 0.000 2.562 21 E HA 0.155 4.508 4.350 0.004 0.000 0.214 21 E C -0.293 176.302 176.600 -0.008 0.000 0.979 21 E CA -0.202 56.200 56.400 0.004 0.000 1.002 21 E CB 0.489 30.198 29.700 0.015 0.000 1.048 21 E HN 0.626 nan 8.360 nan 0.000 0.488 22 c N 1.221 119.811 118.600 -0.016 0.000 2.605 22 c HA 0.307 4.879 4.570 0.004 0.000 0.404 22 c C 1.468 175.543 174.090 -0.025 0.000 1.284 22 c CA -0.496 55.812 56.329 -0.034 0.000 2.199 22 c CB 0.435 42.914 42.510 -0.050 0.000 2.647 22 c HN 0.356 nan 8.230 nan 0.000 0.604 23 R N 0.035 120.518 120.500 -0.028 0.000 2.612 23 R HA 0.140 4.482 4.340 0.004 0.000 0.260 23 R C -0.110 176.181 176.300 -0.015 0.000 0.943 23 R CA -0.066 56.024 56.100 -0.017 0.000 1.036 23 R CB -0.132 30.160 30.300 -0.014 0.000 1.520 23 R HN 0.751 nan 8.270 nan 0.000 0.563 24 E N 2.464 122.649 120.200 -0.026 0.000 2.265 24 E HA 0.074 4.426 4.350 0.004 0.000 0.272 24 E C -0.134 176.463 176.600 -0.005 0.000 1.067 24 E CA 0.161 56.548 56.400 -0.020 0.000 0.900 24 E CB 0.650 30.327 29.700 -0.037 0.000 1.017 24 E HN -0.130 nan 8.360 nan 0.000 0.431 25 R N 2.950 123.455 120.500 0.009 0.000 2.531 25 R HA 0.323 4.666 4.340 0.004 0.000 0.273 25 R C 0.048 176.372 176.300 0.040 0.000 1.070 25 R CA -0.542 55.575 56.100 0.028 0.000 1.112 25 R CB 0.675 30.993 30.300 0.031 0.000 1.049 25 R HN 0.457 nan 8.270 nan 0.000 0.508 26 L N 0.971 122.234 121.223 0.066 0.000 2.375 26 L HA 0.236 4.579 4.340 0.004 0.000 0.271 26 L C 0.410 177.327 176.870 0.079 0.000 1.107 26 L CA -0.254 54.637 54.840 0.085 0.000 0.806 26 L CB 1.445 43.581 42.059 0.128 0.000 1.146 26 L HN 0.504 nan 8.230 nan 0.000 0.447 27 T N 3.153 117.752 114.554 0.075 0.000 2.728 27 T HA 0.276 4.629 4.350 0.004 0.000 0.296 27 T C -0.049 174.697 174.700 0.075 0.000 0.940 27 T CA -0.514 61.624 62.100 0.063 0.000 1.013 27 T CB 0.238 69.138 68.868 0.053 0.000 0.912 27 T HN 0.504 nan 8.240 nan 0.000 0.484 28 R N 3.623 124.161 120.500 0.063 0.000 2.536 28 R HA 0.640 4.982 4.340 0.004 0.000 0.279 28 R C -2.589 173.731 176.300 0.033 0.000 1.001 28 R CA -1.853 54.281 56.100 0.056 0.000 1.027 28 R CB 0.103 30.431 30.300 0.047 0.000 1.096 28 R HN 0.280 nan 8.270 nan 0.000 0.502 29 P HA 0.113 nan 4.420 nan 0.000 0.275 29 P C -0.582 176.757 177.300 0.065 0.000 1.227 29 P CA -0.504 62.612 63.100 0.026 0.000 0.781 29 P CB 1.175 32.881 31.700 0.010 0.000 0.906 30 V N 4.150 124.118 119.914 0.089 0.000 2.567 30 V HA 0.243 4.366 4.120 0.004 0.000 0.289 30 V C 1.965 178.136 176.094 0.128 0.000 1.049 30 V CA -0.264 62.123 62.300 0.144 0.000 0.969 30 V CB 1.243 33.186 31.823 0.199 0.000 0.995 30 V HN 0.642 nan 8.190 nan 0.000 0.471 31 R N 2.308 122.890 120.500 0.136 0.000 2.223 31 R HA 0.147 4.489 4.340 0.004 0.000 0.198 31 R C -0.485 175.715 176.300 -0.166 0.000 0.984 31 R CA 0.494 56.554 56.100 -0.067 0.000 1.018 31 R CB 0.304 30.456 30.300 -0.248 0.000 0.945 31 R HN 0.687 nan 8.270 nan 0.000 0.479 32 Y N -0.919 119.544 120.300 0.270 0.000 2.485 32 Y HA 0.467 5.019 4.550 0.003 0.000 0.345 32 Y C -0.612 175.442 175.900 0.257 0.000 0.998 32 Y CA -1.112 57.168 58.100 0.301 0.000 1.059 32 Y CB 2.308 40.994 38.460 0.376 0.000 1.234 32 Y HN -0.374 nan 8.280 nan 0.000 0.461 33 V N 3.373 123.528 119.914 0.403 0.000 2.540 33 V HA 0.512 4.634 4.120 0.004 0.000 0.302 33 V C -0.906 175.341 176.094 0.256 0.000 1.035 33 V CA -0.891 61.576 62.300 0.279 0.000 0.873 33 V CB 1.792 33.756 31.823 0.235 0.000 0.992 33 V HN 0.532 nan 8.190 nan 0.000 0.428 34 V N 5.475 125.498 119.914 0.182 0.000 2.409 34 V HA 0.438 4.560 4.120 0.004 0.000 0.291 34 V C -0.141 176.023 176.094 0.117 0.000 1.020 34 V CA -0.657 61.728 62.300 0.142 0.000 0.848 34 V CB 1.859 33.779 31.823 0.161 0.000 0.990 34 V HN 0.606 nan 8.190 nan 0.000 0.430 35 V N 5.058 125.068 119.914 0.160 0.000 2.432 35 V HA 0.657 4.780 4.120 0.004 0.000 0.275 35 V C 0.443 176.641 176.094 0.174 0.000 1.043 35 V CA 0.039 62.452 62.300 0.188 0.000 0.925 35 V CB 1.390 33.326 31.823 0.188 0.000 0.985 35 V HN 1.067 nan 8.190 nan 0.000 0.466 36 S N 3.348 119.158 115.700 0.182 0.000 2.732 36 S HA 0.822 5.295 4.470 0.004 0.000 0.293 36 S C -0.985 173.794 174.600 0.298 0.000 1.159 36 S CA -0.825 57.498 58.200 0.206 0.000 0.847 36 S CB 2.327 65.594 63.200 0.112 0.000 1.169 36 S HN 0.971 nan 8.310 nan 0.000 0.501 37 H N -1.624 117.590 119.070 0.240 0.000 2.797 37 H HA 0.600 5.159 4.556 0.005 0.000 0.372 37 H C 0.729 176.172 175.328 0.191 0.000 1.168 37 H CA -0.334 55.866 56.048 0.253 0.000 1.163 37 H CB 0.455 30.436 29.762 0.365 0.000 1.778 37 H HN 0.715 nan 8.280 nan 0.000 0.551 38 T N -2.105 112.538 114.554 0.148 0.000 3.035 38 T HA 0.189 4.541 4.350 0.004 0.000 0.268 38 T C 1.499 176.165 174.700 -0.057 0.000 1.109 38 T CA 1.062 63.219 62.100 0.094 0.000 1.119 38 T CB -0.600 68.294 68.868 0.042 0.000 0.900 38 T HN 1.380 nan 8.240 nan 0.000 0.503 39 A N 0.208 122.724 122.820 -0.505 0.000 3.413 39 A HA -0.050 4.273 4.320 0.004 0.000 0.268 39 A C 1.207 178.631 177.584 -0.266 0.000 1.128 39 A CA 1.390 53.065 52.037 -0.603 0.000 1.062 39 A CB -2.327 16.498 19.000 -0.291 0.000 1.121 39 A HN 1.152 nan 8.150 nan 0.000 0.895 40 G N -0.503 108.185 108.800 -0.187 0.000 2.582 40 G HA2 0.597 4.559 3.960 0.004 0.000 0.232 40 G HA3 0.597 4.559 3.960 0.004 0.000 0.232 40 G C 0.471 175.279 174.900 -0.154 0.000 1.458 40 G CA 0.665 45.686 45.100 -0.131 0.000 1.062 40 G HN 1.755 nan 8.290 nan 0.000 0.566 41 S N -1.265 114.343 115.700 -0.153 0.000 2.617 41 S HA 0.479 4.952 4.470 0.004 0.000 0.269 41 S C -0.001 174.492 174.600 -0.179 0.000 1.292 41 S CA -0.466 57.600 58.200 -0.223 0.000 1.010 41 S CB 0.907 63.956 63.200 -0.251 0.000 0.944 41 S HN 0.927 nan 8.310 nan 0.000 0.536 42 H N -1.779 117.239 119.070 -0.087 0.000 2.530 42 H HA 0.785 5.343 4.556 0.004 0.000 0.342 42 H C 0.069 175.381 175.328 -0.026 0.000 1.312 42 H CA -0.987 55.038 56.048 -0.037 0.000 1.376 42 H CB 0.496 30.254 29.762 -0.008 0.000 1.692 42 H HN 1.017 nan 8.280 nan 0.000 0.622 43 c N 0.353 119.052 118.600 0.165 0.000 3.090 43 c HA 0.446 5.018 4.570 0.004 0.000 0.347 43 c C -0.932 173.236 174.090 0.129 0.000 1.147 43 c CA -0.730 55.651 56.329 0.086 0.000 1.305 43 c CB 1.485 43.989 42.510 -0.010 0.000 1.692 43 c HN 1.058 nan 8.230 nan 0.000 0.506 44 D N 0.621 121.088 120.400 0.112 0.000 2.650 44 D HA 0.330 4.973 4.640 0.004 0.000 0.265 44 D C 0.142 176.492 176.300 0.084 0.000 1.339 44 D CA 0.219 54.282 54.000 0.105 0.000 0.816 44 D CB 0.282 41.144 40.800 0.104 0.000 1.091 44 D HN 1.085 nan 8.370 nan 0.000 0.483 45 T N -4.141 110.461 114.554 0.080 0.000 2.923 45 T HA 0.448 4.800 4.350 0.004 0.000 0.311 45 T C -2.588 172.172 174.700 0.101 0.000 1.183 45 T CA -1.621 60.525 62.100 0.078 0.000 1.020 45 T CB 2.510 71.413 68.868 0.058 0.000 1.165 45 T HN -0.404 nan 8.240 nan 0.000 0.482 46 P HA 0.026 nan 4.420 nan 0.000 0.221 46 P C 1.433 178.816 177.300 0.138 0.000 1.145 46 P CA 1.245 64.448 63.100 0.172 0.000 0.795 46 P CB -0.121 31.657 31.700 0.130 0.000 0.775 47 A N 0.090 122.963 122.820 0.088 0.000 1.855 47 A HA -0.117 4.206 4.320 0.004 0.000 0.213 47 A C 2.383 179.992 177.584 0.042 0.000 1.195 47 A CA 2.060 54.136 52.037 0.066 0.000 0.610 47 A CB -1.401 17.629 19.000 0.049 0.000 0.837 47 A HN 0.309 nan 8.150 nan 0.000 0.444 48 S N -0.659 115.056 115.700 0.025 0.000 2.371 48 S HA -0.173 4.300 4.470 0.004 0.000 0.224 48 S C 1.949 176.518 174.600 -0.051 0.000 1.029 48 S CA 1.274 59.470 58.200 -0.007 0.000 0.978 48 S CB -1.283 61.914 63.200 -0.005 0.000 0.833 48 S HN 0.552 nan 8.310 nan 0.000 0.466 49 c N 2.503 121.070 118.600 -0.055 0.000 2.413 49 c HA 0.076 4.649 4.570 0.004 0.000 0.276 49 c C 3.325 177.189 174.090 -0.377 0.000 1.236 49 c CA 0.694 56.891 56.329 -0.220 0.000 1.735 49 c CB -1.802 40.613 42.510 -0.157 0.000 2.031 49 c HN 0.750 nan 8.230 nan 0.000 0.474 50 A N -0.357 122.388 122.820 -0.125 0.000 2.024 50 A HA -0.266 4.056 4.320 0.004 0.000 0.220 50 A C 2.037 179.619 177.584 -0.004 0.000 1.164 50 A CA 2.225 54.262 52.037 -0.000 0.000 0.643 50 A CB -0.550 18.577 19.000 0.212 0.000 0.806 50 A HN 0.634 nan 8.150 nan 0.000 0.451 51 Q N -0.946 118.830 119.800 -0.040 0.000 2.020 51 Q HA -0.138 4.205 4.340 0.004 0.000 0.198 51 Q C 2.306 178.255 176.000 -0.084 0.000 0.974 51 Q CA 1.737 57.524 55.803 -0.026 0.000 0.829 51 Q CB -0.349 28.372 28.738 -0.028 0.000 0.894 51 Q HN 0.551 nan 8.270 nan 0.000 0.433 52 Q N -0.199 119.508 119.800 -0.156 0.000 2.077 52 Q HA -0.153 4.190 4.340 0.004 0.000 0.206 52 Q C 1.970 177.819 176.000 -0.251 0.000 0.989 52 Q CA 1.915 57.606 55.803 -0.187 0.000 0.853 52 Q CB -0.764 27.848 28.738 -0.209 0.000 0.907 52 Q HN 0.477 nan 8.270 nan 0.000 0.418 53 A N 0.552 123.109 122.820 -0.437 0.000 1.908 53 A HA -0.267 4.056 4.320 0.004 0.000 0.218 53 A C 2.101 179.478 177.584 -0.344 0.000 1.181 53 A CA 1.874 53.510 52.037 -0.669 0.000 0.627 53 A CB -0.624 17.588 19.000 -1.314 0.000 0.818 53 A HN 0.483 nan 8.150 nan 0.000 0.445 54 Q N -0.334 119.459 119.800 -0.012 0.000 2.061 54 Q HA -0.230 4.113 4.340 0.004 0.000 0.204 54 Q C 2.001 178.058 176.000 0.094 0.000 0.984 54 Q CA 2.010 57.936 55.803 0.205 0.000 0.846 54 Q CB -0.315 28.535 28.738 0.187 0.000 0.902 54 Q HN 0.852 nan 8.270 nan 0.000 0.421 55 N N -0.317 118.391 118.700 0.014 0.000 2.084 55 N HA -0.154 4.588 4.740 0.004 0.000 0.190 55 N C 1.834 177.360 175.510 0.027 0.000 1.030 55 N CA 1.123 54.179 53.050 0.010 0.000 0.849 55 N CB -0.179 38.291 38.487 -0.029 0.000 1.012 55 N HN 0.059 nan 8.380 nan 0.000 0.423 56 V N 1.231 121.129 119.914 -0.026 0.000 2.594 56 V HA -0.239 3.883 4.120 0.004 0.000 0.253 56 V C 2.142 178.149 176.094 -0.144 0.000 1.069 56 V CA 1.683 63.957 62.300 -0.042 0.000 1.082 56 V CB -0.367 31.409 31.823 -0.077 0.000 0.680 56 V HN 0.365 nan 8.190 nan 0.000 0.469 57 Q N -0.492 119.292 119.800 -0.026 0.000 2.123 57 Q HA -0.160 4.182 4.340 0.004 0.000 0.199 57 Q C 2.428 178.504 176.000 0.127 0.000 0.966 57 Q CA 1.729 57.576 55.803 0.073 0.000 0.845 57 Q CB -0.202 28.704 28.738 0.279 0.000 0.907 57 Q HN 0.694 nan 8.270 nan 0.000 0.439 58 S N -0.443 115.336 115.700 0.131 0.000 2.383 58 S HA -0.190 4.283 4.470 0.004 0.000 0.229 58 S C 1.744 176.457 174.600 0.188 0.000 1.030 58 S CA 1.202 59.483 58.200 0.135 0.000 1.002 58 S CB -0.454 62.807 63.200 0.102 0.000 0.829 58 S HN 0.624 nan 8.310 nan 0.000 0.467 59 Y N 1.964 122.290 120.300 0.042 0.000 2.133 59 Y HA -0.072 4.480 4.550 0.004 0.000 0.287 59 Y C 2.142 178.103 175.900 0.102 0.000 1.134 59 Y CA 1.990 60.126 58.100 0.060 0.000 1.133 59 Y CB -1.396 37.111 38.460 0.079 0.000 0.987 59 Y HN 0.518 nan 8.280 nan 0.000 0.502 60 H N -1.529 117.463 119.070 -0.130 0.000 2.387 60 H HA -0.124 4.434 4.556 0.004 0.000 0.299 60 H C 2.241 177.526 175.328 -0.071 0.000 1.090 60 H CA 1.427 57.317 56.048 -0.262 0.000 1.332 60 H CB 0.106 29.859 29.762 -0.015 0.000 1.386 60 H HN 0.256 nan 8.280 nan 0.000 0.516 61 V N 0.258 120.281 119.914 0.182 0.000 2.426 61 V HA -0.117 4.006 4.120 0.004 0.000 0.242 61 V C 2.327 178.478 176.094 0.095 0.000 1.036 61 V CA 1.294 63.686 62.300 0.154 0.000 1.044 61 V CB -0.205 31.707 31.823 0.147 0.000 0.688 61 V HN 0.186 nan 8.190 nan 0.000 0.462 62 R N 0.317 120.872 120.500 0.092 0.000 2.055 62 R HA -0.020 4.322 4.340 0.004 0.000 0.226 62 R C 2.301 178.634 176.300 0.054 0.000 1.135 62 R CA 1.570 57.712 56.100 0.071 0.000 0.959 62 R CB -0.253 30.091 30.300 0.073 0.000 0.854 62 R HN 0.497 nan 8.270 nan 0.000 0.431 63 N N 0.306 119.055 118.700 0.081 0.000 2.173 63 N HA -0.073 4.670 4.740 0.004 0.000 0.184 63 N C 1.612 177.104 175.510 -0.029 0.000 1.025 63 N CA 1.091 54.183 53.050 0.071 0.000 0.852 63 N CB 0.007 38.620 38.487 0.211 0.000 0.998 63 N HN 0.186 nan 8.380 nan 0.000 0.427 64 L N 0.201 121.327 121.223 -0.160 0.000 2.558 64 L HA 0.202 4.545 4.340 0.004 0.000 0.225 64 L C 0.800 177.529 176.870 -0.235 0.000 1.128 64 L CA -0.005 54.611 54.840 -0.374 0.000 0.868 64 L CB -0.497 41.011 42.059 -0.918 0.000 1.006 64 L HN 0.154 nan 8.230 nan 0.000 0.454 65 G N -0.180 108.584 108.800 -0.059 0.000 2.356 65 G HA2 -0.263 3.699 3.960 0.004 0.000 0.296 65 G HA3 -0.263 3.699 3.960 0.004 0.000 0.296 65 G C -0.342 174.684 174.900 0.209 0.000 1.022 65 G CA -0.134 45.001 45.100 0.059 0.000 0.961 65 G HN 0.199 nan 8.290 nan 0.000 0.510 66 W N -1.222 120.065 121.300 -0.023 0.000 2.436 66 W HA 0.541 5.203 4.660 0.004 0.000 0.347 66 W C 1.916 178.433 176.519 -0.004 0.000 1.136 66 W CA -1.326 56.000 57.345 -0.031 0.000 1.286 66 W CB 0.362 29.784 29.460 -0.064 0.000 1.253 66 W HN 0.541 nan 8.180 nan 0.000 0.617 67 c N -0.938 117.754 118.600 0.154 0.000 2.419 67 c HA -0.020 4.553 4.570 0.004 0.000 0.283 67 c C 0.375 174.518 174.090 0.089 0.000 1.373 67 c CA 1.020 57.392 56.329 0.070 0.000 1.781 67 c CB -1.049 41.455 42.510 -0.011 0.000 1.886 67 c HN 0.591 nan 8.230 nan 0.000 0.520 68 D N -2.358 118.129 120.400 0.145 0.000 2.764 68 D HA 0.233 4.875 4.640 0.004 0.000 0.293 68 D C -1.041 175.417 176.300 0.264 0.000 1.287 68 D CA -0.456 53.638 54.000 0.158 0.000 0.768 68 D CB 1.334 42.184 40.800 0.083 0.000 1.288 68 D HN -0.016 nan 8.370 nan 0.000 0.426 69 V N 1.338 121.406 119.914 0.257 0.000 2.843 69 V HA 0.295 4.418 4.120 0.004 0.000 0.305 69 V C 1.688 177.964 176.094 0.304 0.000 1.120 69 V CA 1.744 64.224 62.300 0.300 0.000 1.254 69 V CB 1.131 33.068 31.823 0.191 0.000 0.901 69 V HN 0.715 nan 8.190 nan 0.000 0.503 70 G N 5.182 114.265 108.800 0.472 0.000 2.484 70 G HA2 -0.087 3.876 3.960 0.004 0.000 0.218 70 G HA3 -0.087 3.876 3.960 0.004 0.000 0.218 70 G C 0.218 175.066 174.900 -0.086 0.000 1.130 70 G CA 0.260 45.395 45.100 0.058 0.000 0.784 70 G HN 0.681 nan 8.290 nan 0.000 0.543 71 Y N -0.035 120.386 120.300 0.203 0.000 2.376 71 Y HA 0.338 4.890 4.550 0.004 0.000 0.325 71 Y C 1.397 177.263 175.900 -0.058 0.000 1.199 71 Y CA -1.151 56.983 58.100 0.057 0.000 1.206 71 Y CB 0.762 39.237 38.460 0.027 0.000 1.229 71 Y HN -0.174 nan 8.280 nan 0.000 0.480 72 N N 0.976 119.688 118.700 0.021 0.000 2.142 72 N HA -0.072 4.670 4.740 0.004 0.000 0.186 72 N C -0.698 174.468 175.510 -0.572 0.000 1.023 72 N CA 1.376 54.285 53.050 -0.235 0.000 0.852 72 N CB 0.063 38.469 38.487 -0.133 0.000 0.998 72 N HN 0.415 nan 8.380 nan 0.000 0.424 73 F N -0.348 119.529 119.950 -0.120 0.000 2.601 73 F HA 0.472 5.002 4.527 0.004 0.000 0.309 73 F C -0.766 174.939 175.800 -0.159 0.000 1.089 73 F CA -0.865 57.038 58.000 -0.161 0.000 0.940 73 F CB 1.576 40.407 39.000 -0.282 0.000 1.273 73 F HN -0.311 nan 8.300 nan 0.000 0.450 74 L N 3.956 125.188 121.223 0.016 0.000 2.365 74 L HA 0.587 4.930 4.340 0.004 0.000 0.273 74 L C -0.926 175.906 176.870 -0.063 0.000 1.000 74 L CA -0.522 54.243 54.840 -0.124 0.000 0.819 74 L CB 1.772 43.701 42.059 -0.217 0.000 1.284 74 L HN 0.357 nan 8.230 nan 0.000 0.418 75 I N 1.853 122.305 120.570 -0.197 0.000 2.354 75 I HA 0.434 4.607 4.170 0.004 0.000 0.292 75 I C 0.674 176.766 176.117 -0.042 0.000 0.989 75 I CA -0.156 61.020 61.300 -0.208 0.000 1.188 75 I CB 1.540 39.131 38.000 -0.681 0.000 1.342 75 I HN 0.668 nan 8.210 nan 0.000 0.457 76 G N 3.565 112.433 108.800 0.112 0.000 2.476 76 G HA2 0.241 4.203 3.960 0.004 0.000 0.286 76 G HA3 0.241 4.203 3.960 0.004 0.000 0.286 76 G C 0.443 175.431 174.900 0.147 0.000 1.177 76 G CA -0.231 44.964 45.100 0.158 0.000 0.870 76 G HN 0.753 nan 8.290 nan 0.000 0.528 77 E N -0.400 119.897 120.200 0.161 0.000 2.482 77 E HA -0.064 4.289 4.350 0.004 0.000 0.196 77 E C 1.411 178.083 176.600 0.120 0.000 1.047 77 E CA 0.926 57.421 56.400 0.158 0.000 0.869 77 E CB 0.274 30.082 29.700 0.181 0.000 0.836 77 E HN 0.583 nan 8.360 nan 0.000 0.520 78 D N -1.370 119.105 120.400 0.125 0.000 2.340 78 D HA 0.040 4.683 4.640 0.004 0.000 0.220 78 D C 1.238 177.587 176.300 0.082 0.000 1.039 78 D CA 0.697 54.761 54.000 0.107 0.000 0.866 78 D CB 0.029 40.909 40.800 0.133 0.000 0.913 78 D HN 0.168 nan 8.370 nan 0.000 0.523 79 G N -0.027 108.818 108.800 0.076 0.000 2.143 79 G HA2 -0.238 3.725 3.960 0.004 0.000 0.249 79 G HA3 -0.238 3.725 3.960 0.004 0.000 0.249 79 G C -0.061 174.838 174.900 -0.001 0.000 0.981 79 G CA 0.379 45.502 45.100 0.038 0.000 0.665 79 G HN 0.410 nan 8.290 nan 0.000 0.528 80 L N -0.071 121.151 121.223 -0.001 0.000 2.330 80 L HA 0.745 5.087 4.340 0.004 0.000 0.271 80 L C 0.404 177.158 176.870 -0.194 0.000 1.013 80 L CA -1.377 53.382 54.840 -0.135 0.000 0.816 80 L CB 2.060 43.973 42.059 -0.243 0.000 1.287 80 L HN -0.091 nan 8.230 nan 0.000 0.435 81 V N 1.657 121.402 119.914 -0.282 0.000 2.427 81 V HA 0.321 4.444 4.120 0.004 0.000 0.286 81 V C -0.921 174.973 176.094 -0.334 0.000 1.034 81 V CA -0.360 61.818 62.300 -0.203 0.000 0.893 81 V CB 1.375 33.102 31.823 -0.161 0.000 0.982 81 V HN 0.389 nan 8.190 nan 0.000 0.452 82 Y N 2.363 122.645 120.300 -0.029 0.000 2.335 82 Y HA 0.377 4.929 4.550 0.004 0.000 0.338 82 Y C 0.507 176.458 175.900 0.085 0.000 0.977 82 Y CA -0.561 57.512 58.100 -0.045 0.000 1.114 82 Y CB 1.289 39.506 38.460 -0.405 0.000 1.182 82 Y HN 0.620 nan 8.280 nan 0.000 0.463 83 E N 1.943 122.343 120.200 0.335 0.000 2.376 83 E HA 0.284 4.637 4.350 0.004 0.000 0.266 83 E C 0.098 176.799 176.600 0.169 0.000 1.009 83 E CA 0.217 56.702 56.400 0.141 0.000 0.902 83 E CB 0.704 30.506 29.700 0.170 0.000 0.972 83 E HN 0.957 nan 8.360 nan 0.000 0.439 84 G N 3.843 112.519 108.800 -0.207 0.000 2.930 84 G HA2 0.038 4.000 3.960 0.004 0.000 0.209 84 G HA3 0.038 4.000 3.960 0.004 0.000 0.209 84 G C 0.701 175.528 174.900 -0.122 0.000 2.018 84 G CA -0.297 44.789 45.100 -0.023 0.000 0.751 84 G HN 0.526 nan 8.290 nan 0.000 0.770 85 R N 0.499 120.880 120.500 -0.199 0.000 2.275 85 R HA 0.263 4.605 4.340 0.004 0.000 0.199 85 R C 1.329 177.466 176.300 -0.271 0.000 0.989 85 R CA 0.617 56.621 56.100 -0.160 0.000 1.016 85 R CB -0.110 30.138 30.300 -0.086 0.000 0.918 85 R HN 0.740 nan 8.270 nan 0.000 0.473 86 G N 0.431 108.847 108.800 -0.640 0.000 2.693 86 G HA2 -0.298 3.664 3.960 0.004 0.000 0.226 86 G HA3 -0.298 3.664 3.960 0.004 0.000 0.226 86 G C 0.088 174.764 174.900 -0.372 0.000 1.354 86 G CA -0.044 44.584 45.100 -0.786 0.000 0.873 86 G HN 0.405 nan 8.290 nan 0.000 0.562 87 W N 0.015 121.383 121.300 0.113 0.000 2.467 87 W HA 0.117 4.779 4.660 0.004 0.000 0.275 87 W C 2.475 179.049 176.519 0.092 0.000 1.239 87 W CA 0.995 58.447 57.345 0.178 0.000 1.266 87 W CB -0.039 29.524 29.460 0.172 0.000 1.112 87 W HN 0.563 nan 8.180 nan 0.000 0.576 88 N N -0.827 118.030 118.700 0.261 0.000 2.250 88 N HA 0.140 4.883 4.740 0.004 0.000 0.190 88 N C -0.350 175.220 175.510 0.099 0.000 1.116 88 N CA -0.150 53.002 53.050 0.170 0.000 0.881 88 N CB 0.430 38.999 38.487 0.137 0.000 1.006 88 N HN -0.116 nan 8.380 nan 0.000 0.491 89 I N 1.608 122.216 120.570 0.064 0.000 2.336 89 I HA 0.076 4.248 4.170 0.004 0.000 0.292 89 I C 0.192 176.327 176.117 0.030 0.000 0.991 89 I CA -0.745 60.571 61.300 0.028 0.000 1.227 89 I CB 1.337 39.335 38.000 -0.004 0.000 1.366 89 I HN -0.083 nan 8.210 nan 0.000 0.466 90 K N 4.515 124.931 120.400 0.026 0.000 2.473 90 K HA 0.126 4.448 4.320 0.004 0.000 0.277 90 K C 0.444 177.042 176.600 -0.004 0.000 1.052 90 K CA 0.254 56.555 56.287 0.023 0.000 1.114 90 K CB 0.142 32.634 32.500 -0.014 0.000 0.869 90 K HN 0.861 nan 8.250 nan 0.000 0.481 91 G N 2.040 110.880 108.800 0.067 0.000 2.557 91 G HA2 0.545 4.507 3.960 0.004 0.000 0.292 91 G HA3 0.545 4.507 3.960 0.004 0.000 0.292 91 G C -1.074 173.768 174.900 -0.096 0.000 1.237 91 G CA -0.459 44.684 45.100 0.071 0.000 0.978 91 G HN 0.718 nan 8.290 nan 0.000 0.498 92 A N 0.071 122.761 122.820 -0.217 0.000 2.709 92 A HA 0.603 4.925 4.320 0.004 0.000 0.332 92 A C 0.236 177.658 177.584 -0.270 0.000 1.241 92 A CA -0.353 51.387 52.037 -0.495 0.000 0.782 92 A CB -0.086 18.204 19.000 -1.183 0.000 1.109 92 A HN 0.987 nan 8.150 nan 0.000 0.472 93 H N -0.975 118.031 119.070 -0.107 0.000 3.678 93 H HA 0.389 4.948 4.556 0.004 0.000 0.246 93 H C 0.525 175.873 175.328 0.034 0.000 1.016 93 H CA 0.786 56.801 56.048 -0.054 0.000 1.104 93 H CB 0.609 30.364 29.762 -0.010 0.000 1.449 93 H HN 0.711 nan 8.280 nan 0.000 0.606 94 A N 1.078 123.694 122.820 -0.340 0.000 2.630 94 A HA 0.619 4.941 4.320 0.004 0.000 0.287 94 A C 0.962 178.596 177.584 0.083 0.000 1.040 94 A CA 0.400 52.458 52.037 0.035 0.000 0.971 94 A CB 0.260 19.340 19.000 0.134 0.000 1.241 94 A HN 0.939 nan 8.150 nan 0.000 0.558 95 G N -0.057 108.741 108.800 -0.004 0.000 2.661 95 G HA2 -0.017 3.946 3.960 0.004 0.000 0.685 95 G HA3 -0.017 3.946 3.960 0.004 0.000 0.685 95 G C -2.137 172.762 174.900 -0.001 0.000 1.298 95 G CA -0.192 44.933 45.100 0.041 0.000 0.855 95 G HN 0.024 nan 8.290 nan 0.000 0.560 96 P HA 0.094 nan 4.420 nan 0.000 0.225 96 P C 1.705 178.958 177.300 -0.078 0.000 1.156 96 P CA 1.923 64.993 63.100 -0.050 0.000 0.787 96 P CB 0.123 31.799 31.700 -0.041 0.000 0.802 97 T N -2.072 112.431 114.554 -0.085 0.000 2.851 97 T HA -0.051 4.302 4.350 0.004 0.000 0.262 97 T C 1.126 175.584 174.700 -0.403 0.000 1.043 97 T CA 1.146 63.084 62.100 -0.270 0.000 1.140 97 T CB -0.576 68.076 68.868 -0.360 0.000 0.872 97 T HN 0.168 nan 8.240 nan 0.000 0.446 98 W N 1.399 122.646 121.300 -0.088 0.000 2.762 98 W HA 0.256 4.917 4.660 0.003 0.000 0.265 98 W C 2.160 178.633 176.519 -0.077 0.000 1.263 98 W CA -0.578 56.713 57.345 -0.090 0.000 1.411 98 W CB -0.199 29.225 29.460 -0.060 0.000 1.065 98 W HN 0.095 nan 8.180 nan 0.000 0.609 99 N N 1.057 119.771 118.700 0.023 0.000 2.069 99 N HA -0.146 4.596 4.740 0.004 0.000 0.191 99 N C -0.935 174.598 175.510 0.038 0.000 1.031 99 N CA 1.639 54.641 53.050 -0.081 0.000 0.852 99 N CB -2.006 36.361 38.487 -0.200 0.000 1.018 99 N HN 0.100 nan 8.380 nan 0.000 0.423 100 P HA -0.010 nan 4.420 nan 0.000 0.230 100 P C 1.132 178.477 177.300 0.075 0.000 1.158 100 P CA 0.936 64.049 63.100 0.021 0.000 0.769 100 P CB -0.140 31.546 31.700 -0.024 0.000 0.807 101 I N -4.070 116.565 120.570 0.108 0.000 4.009 101 I HA 0.332 4.504 4.170 0.004 0.000 0.331 101 I C 0.019 176.354 176.117 0.363 0.000 1.462 101 I CA -0.496 60.919 61.300 0.191 0.000 1.117 101 I CB 0.227 38.290 38.000 0.106 0.000 1.091 101 I HN -0.182 nan 8.210 nan 0.000 0.410 102 S N 0.203 116.117 115.700 0.357 0.000 2.638 102 S HA 0.731 5.203 4.470 0.004 0.000 0.274 102 S C -0.965 173.854 174.600 0.365 0.000 1.157 102 S CA -0.723 57.738 58.200 0.434 0.000 0.826 102 S CB 2.082 65.600 63.200 0.530 0.000 1.139 102 S HN 0.129 nan 8.310 nan 0.000 0.474 103 I N 1.033 121.777 120.570 0.289 0.000 2.412 103 I HA 0.613 4.785 4.170 0.004 0.000 0.296 103 I C 0.574 176.647 176.117 -0.073 0.000 0.987 103 I CA -0.121 61.273 61.300 0.156 0.000 1.180 103 I CB 1.776 39.892 38.000 0.193 0.000 1.340 103 I HN 0.950 nan 8.210 nan 0.000 0.455 104 G N 7.388 115.920 108.800 -0.445 0.000 2.522 104 G HA2 0.623 4.586 3.960 0.004 0.000 0.318 104 G HA3 0.623 4.586 3.960 0.004 0.000 0.318 104 G C -0.518 174.271 174.900 -0.185 0.000 1.192 104 G CA -0.416 44.245 45.100 -0.732 0.000 0.988 104 G HN 0.619 nan 8.290 nan 0.000 0.480 105 I N 0.182 120.714 120.570 -0.062 0.000 2.392 105 I HA 0.783 4.955 4.170 0.004 0.000 0.295 105 I C -0.139 175.934 176.117 -0.074 0.000 0.985 105 I CA -0.779 60.498 61.300 -0.039 0.000 1.221 105 I CB 2.327 40.298 38.000 -0.047 0.000 1.366 105 I HN 0.279 nan 8.210 nan 0.000 0.467 106 S N 5.424 120.986 115.700 -0.231 0.000 2.594 106 S HA 0.596 5.068 4.470 0.004 0.000 0.296 106 S C -0.864 173.622 174.600 -0.190 0.000 1.124 106 S CA -0.548 57.479 58.200 -0.289 0.000 1.011 106 S CB 0.609 63.165 63.200 -1.074 0.000 1.016 106 S HN 0.473 nan 8.310 nan 0.000 0.485 107 F N 4.309 124.233 119.950 -0.043 0.000 2.438 107 F HA 0.341 4.871 4.527 0.004 0.000 0.356 107 F C 1.022 176.909 175.800 0.146 0.000 1.099 107 F CA -0.381 57.648 58.000 0.050 0.000 1.185 107 F CB 0.769 39.775 39.000 0.010 0.000 1.115 107 F HN 0.332 nan 8.300 nan 0.000 0.526 108 M N 4.273 124.002 119.600 0.214 0.000 2.266 108 M HA 0.409 4.891 4.480 0.004 0.000 0.340 108 M C 0.516 176.944 176.300 0.214 0.000 1.486 108 M CA 0.256 55.626 55.300 0.117 0.000 1.209 108 M CB -0.255 32.326 32.600 -0.032 0.000 1.714 108 M HN 0.880 nan 8.290 nan 0.000 0.459 109 G N 2.428 111.288 108.800 0.099 0.000 2.369 109 G HA2 -0.081 3.881 3.960 0.004 0.000 0.295 109 G HA3 -0.081 3.881 3.960 0.004 0.000 0.295 109 G C -1.918 172.759 174.900 -0.371 0.000 1.298 109 G CA -0.955 44.077 45.100 -0.114 0.000 0.940 109 G HN 0.578 nan 8.290 nan 0.000 0.536 110 N N -0.141 118.205 118.700 -0.589 0.000 2.518 110 N HA 0.477 5.220 4.740 0.004 0.000 0.254 110 N C -1.015 174.220 175.510 -0.459 0.000 0.979 110 N CA -0.487 52.286 53.050 -0.462 0.000 0.930 110 N CB 0.948 39.271 38.487 -0.274 0.000 1.152 110 N HN 0.445 nan 8.380 nan 0.000 0.505 111 Y N 2.578 123.094 120.300 0.360 0.000 2.801 111 Y HA 0.212 4.764 4.550 0.004 0.000 0.318 111 Y C 1.422 177.378 175.900 0.093 0.000 1.073 111 Y CA -0.338 57.854 58.100 0.153 0.000 1.360 111 Y CB 0.407 38.900 38.460 0.056 0.000 1.220 111 Y HN 0.518 nan 8.280 nan 0.000 0.536 112 M N 0.435 120.130 119.600 0.159 0.000 2.193 112 M HA 0.034 4.517 4.480 0.004 0.000 0.265 112 M C 0.417 176.754 176.300 0.062 0.000 1.071 112 M CA 1.822 57.182 55.300 0.100 0.000 1.140 112 M CB 0.328 32.982 32.600 0.090 0.000 1.369 112 M HN 0.070 nan 8.290 nan 0.000 0.423 113 N N 0.836 119.563 118.700 0.045 0.000 2.610 113 N HA 0.276 5.018 4.740 0.004 0.000 0.307 113 N C -1.086 174.442 175.510 0.030 0.000 1.813 113 N CA 0.007 53.075 53.050 0.030 0.000 0.901 113 N CB 0.871 39.367 38.487 0.015 0.000 1.354 113 N HN 0.259 nan 8.380 nan 0.000 0.491 114 R N -0.183 120.358 120.500 0.068 0.000 2.629 114 R HA 0.362 4.705 4.340 0.004 0.000 0.266 114 R C -0.773 175.635 176.300 0.181 0.000 1.051 114 R CA -0.791 55.361 56.100 0.087 0.000 0.895 114 R CB 2.193 32.520 30.300 0.045 0.000 1.246 114 R HN -0.052 nan 8.270 nan 0.000 0.459 115 V N -0.327 119.656 119.914 0.116 0.000 2.612 115 V HA 0.663 4.786 4.120 0.004 0.000 0.301 115 V C -2.234 173.908 176.094 0.080 0.000 1.046 115 V CA -2.136 60.200 62.300 0.060 0.000 0.946 115 V CB 1.214 33.034 31.823 -0.005 0.000 1.003 115 V HN 0.624 nan 8.190 nan 0.000 0.459 116 P HA 0.389 nan 4.420 nan 0.000 0.278 116 P C -2.670 174.625 177.300 -0.008 0.000 1.238 116 P CA -1.614 61.435 63.100 -0.085 0.000 0.794 116 P CB 0.411 31.856 31.700 -0.424 0.000 0.955 117 P HA 0.132 nan 4.420 nan 0.000 0.271 117 P C -2.046 175.285 177.300 0.051 0.000 1.233 117 P CA -1.375 61.749 63.100 0.040 0.000 0.789 117 P CB -0.579 31.148 31.700 0.046 0.000 0.951 118 P HA -0.152 nan 4.420 nan 0.000 0.216 118 P C 1.589 178.923 177.300 0.058 0.000 1.150 118 P CA 1.764 64.893 63.100 0.049 0.000 0.837 118 P CB -0.212 31.508 31.700 0.033 0.000 0.786 119 R N -0.405 120.125 120.500 0.051 0.000 2.189 119 R HA 0.043 4.385 4.340 0.004 0.000 0.223 119 R C 1.920 178.258 176.300 0.064 0.000 1.092 119 R CA 1.472 57.600 56.100 0.046 0.000 0.989 119 R CB -1.070 29.253 30.300 0.038 0.000 0.876 119 R HN 0.048 nan 8.270 nan 0.000 0.457 120 A N 1.368 124.250 122.820 0.102 0.000 1.898 120 A HA 0.015 4.337 4.320 0.004 0.000 0.214 120 A C 2.041 179.761 177.584 0.226 0.000 1.183 120 A CA 0.587 52.715 52.037 0.151 0.000 0.622 120 A CB -0.265 18.866 19.000 0.218 0.000 0.824 120 A HN 0.242 nan 8.150 nan 0.000 0.444 121 L N -0.360 121.009 121.223 0.245 0.000 2.046 121 L HA -0.082 4.261 4.340 0.004 0.000 0.208 121 L C 2.533 179.492 176.870 0.149 0.000 1.077 121 L CA 1.919 56.933 54.840 0.290 0.000 0.747 121 L CB -0.663 41.523 42.059 0.212 0.000 0.896 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 R N -1.179 119.364 120.500 0.071 0.000 2.066 122 R HA -0.112 4.230 4.340 0.004 0.000 0.232 122 R C 2.294 178.580 176.300 -0.023 0.000 1.131 122 R CA 1.220 57.322 56.100 0.004 0.000 0.955 122 R CB -0.364 29.938 30.300 0.003 0.000 0.851 122 R HN 0.376 nan 8.270 nan 0.000 0.432 123 A N 0.803 123.614 122.820 -0.015 0.000 1.884 123 A HA -0.268 4.055 4.320 0.004 0.000 0.219 123 A C 2.346 179.872 177.584 -0.096 0.000 1.197 123 A CA 2.211 54.213 52.037 -0.059 0.000 0.637 123 A CB -1.132 17.831 19.000 -0.062 0.000 0.827 123 A HN 0.523 nan 8.150 nan 0.000 0.450 124 A N -1.231 121.545 122.820 -0.074 0.000 1.902 124 A HA -0.226 4.096 4.320 0.004 0.000 0.217 124 A C 2.151 179.676 177.584 -0.099 0.000 1.181 124 A CA 1.785 53.774 52.037 -0.081 0.000 0.623 124 A CB -0.592 18.469 19.000 0.103 0.000 0.818 124 A HN 0.686 nan 8.150 nan 0.000 0.443 125 Q N -1.059 118.656 119.800 -0.142 0.000 2.079 125 Q HA -0.181 4.162 4.340 0.004 0.000 0.200 125 Q C 2.065 177.968 176.000 -0.161 0.000 0.974 125 Q CA 1.434 57.090 55.803 -0.244 0.000 0.840 125 Q CB -0.230 28.308 28.738 -0.333 0.000 0.898 125 Q HN 0.751 nan 8.270 nan 0.000 0.430 126 N N 0.658 119.284 118.700 -0.122 0.000 2.309 126 N HA -0.160 4.583 4.740 0.004 0.000 0.182 126 N C 1.555 177.006 175.510 -0.099 0.000 1.018 126 N CA 0.473 53.464 53.050 -0.097 0.000 0.876 126 N CB -0.073 38.367 38.487 -0.078 0.000 0.972 126 N HN 0.137 nan 8.380 nan 0.000 0.434 127 L N -0.093 121.053 121.223 -0.127 0.000 2.017 127 L HA -0.056 4.286 4.340 0.004 0.000 0.208 127 L C 1.756 178.579 176.870 -0.078 0.000 1.073 127 L CA 1.472 56.222 54.840 -0.150 0.000 0.745 127 L CB -0.842 41.050 42.059 -0.277 0.000 0.894 127 L HN 0.156 nan 8.230 nan 0.000 0.432 128 L N -0.072 121.075 121.223 -0.127 0.000 2.017 128 L HA -0.109 4.234 4.340 0.004 0.000 0.208 128 L C 2.752 179.515 176.870 -0.179 0.000 1.073 128 L CA 2.030 56.754 54.840 -0.194 0.000 0.745 128 L CB -1.855 40.069 42.059 -0.225 0.000 0.894 128 L HN 0.363 nan 8.230 nan 0.000 0.432 129 A N -1.488 121.264 122.820 -0.114 0.000 1.917 129 A HA -0.304 4.018 4.320 0.004 0.000 0.219 129 A C 2.568 180.088 177.584 -0.107 0.000 1.182 129 A CA 2.014 54.002 52.037 -0.082 0.000 0.633 129 A CB -1.419 17.543 19.000 -0.064 0.000 0.819 129 A HN 0.536 nan 8.150 nan 0.000 0.448 130 c N -1.175 117.363 118.600 -0.104 0.000 2.386 130 c HA -0.081 4.492 4.570 0.004 0.000 0.279 130 c C 3.073 176.991 174.090 -0.286 0.000 1.208 130 c CA 1.243 57.498 56.329 -0.123 0.000 1.747 130 c CB -1.637 40.856 42.510 -0.028 0.000 2.046 130 c HN 0.714 nan 8.230 nan 0.000 0.453 131 G N -0.199 108.370 108.800 -0.386 0.000 2.556 131 G HA2 -0.284 3.678 3.960 0.004 0.000 0.220 131 G HA3 -0.284 3.678 3.960 0.004 0.000 0.220 131 G C 1.646 176.230 174.900 -0.525 0.000 1.156 131 G CA 1.695 46.278 45.100 -0.861 0.000 0.766 131 G HN 0.450 nan 8.290 nan 0.000 0.583 132 V N 1.538 121.274 119.914 -0.297 0.000 2.287 132 V HA -0.161 3.962 4.120 0.004 0.000 0.248 132 V C 3.346 179.342 176.094 -0.162 0.000 1.053 132 V CA 2.233 64.435 62.300 -0.164 0.000 1.027 132 V CB -1.077 30.720 31.823 -0.044 0.000 0.646 132 V HN 0.548 nan 8.190 nan 0.000 0.447 133 A N -0.059 122.662 122.820 -0.166 0.000 1.865 133 A HA -0.194 4.128 4.320 0.004 0.000 0.217 133 A C 2.173 179.657 177.584 -0.166 0.000 1.191 133 A CA 2.010 53.965 52.037 -0.135 0.000 0.623 133 A CB -0.692 18.241 19.000 -0.112 0.000 0.826 133 A HN 0.517 nan 8.150 nan 0.000 0.444 134 L N -1.326 119.743 121.223 -0.257 0.000 2.353 134 L HA -0.028 4.315 4.340 0.004 0.000 0.220 134 L C 1.882 178.608 176.870 -0.239 0.000 1.133 134 L CA 0.787 55.459 54.840 -0.280 0.000 0.798 134 L CB -0.576 41.207 42.059 -0.460 0.000 0.922 134 L HN 0.689 nan 8.230 nan 0.000 0.445 135 G N -1.225 107.438 108.800 -0.229 0.000 2.157 135 G HA2 -0.311 3.652 3.960 0.004 0.000 0.248 135 G HA3 -0.311 3.652 3.960 0.004 0.000 0.248 135 G C 0.931 175.722 174.900 -0.181 0.000 0.979 135 G CA 0.419 45.422 45.100 -0.161 0.000 0.650 135 G HN 0.441 nan 8.290 nan 0.000 0.529 136 A N -0.838 121.788 122.820 -0.324 0.000 2.016 136 A HA 0.630 4.952 4.320 0.004 0.000 0.217 136 A C 1.112 178.612 177.584 -0.140 0.000 1.162 136 A CA 1.185 53.051 52.037 -0.285 0.000 0.662 136 A CB 0.089 18.702 19.000 -0.644 0.000 0.812 136 A HN 0.778 nan 8.150 nan 0.000 0.450 137 L N 0.026 121.143 121.223 -0.177 0.000 2.362 137 L HA 0.395 4.737 4.340 0.004 0.000 0.271 137 L C -0.174 176.693 176.870 -0.005 0.000 1.002 137 L CA -1.092 53.701 54.840 -0.077 0.000 0.818 137 L CB 1.716 43.657 42.059 -0.197 0.000 1.298 137 L HN 0.172 nan 8.230 nan 0.000 0.420 138 R N 0.721 121.260 120.500 0.065 0.000 2.640 138 R HA -0.009 4.334 4.340 0.004 0.000 0.270 138 R C 1.227 177.629 176.300 0.172 0.000 1.024 138 R CA 0.319 56.472 56.100 0.088 0.000 1.085 138 R CB 0.452 30.799 30.300 0.079 0.000 0.963 138 R HN 0.840 nan 8.270 nan 0.000 0.426 139 S N 1.588 117.359 115.700 0.118 0.000 2.400 139 S HA -0.189 4.284 4.470 0.004 0.000 0.232 139 S C 0.993 175.714 174.600 0.201 0.000 1.025 139 S CA 1.398 59.689 58.200 0.152 0.000 0.993 139 S CB -0.287 62.960 63.200 0.077 0.000 0.808 139 S HN 0.781 nan 8.310 nan 0.000 0.478 140 N N 1.321 120.095 118.700 0.122 0.000 2.671 140 N HA 0.141 4.884 4.740 0.004 0.000 0.303 140 N C -0.306 175.235 175.510 0.051 0.000 1.351 140 N CA -0.990 52.089 53.050 0.048 0.000 0.991 140 N CB -1.143 37.332 38.487 -0.019 0.000 1.307 140 N HN 0.662 nan 8.380 nan 0.000 0.512 141 Y N -0.510 119.873 120.300 0.138 0.000 2.511 141 Y HA 0.353 4.906 4.550 0.004 0.000 0.347 141 Y C -0.080 175.912 175.900 0.153 0.000 1.257 141 Y CA -0.801 57.332 58.100 0.054 0.000 1.469 141 Y CB 0.531 38.997 38.460 0.010 0.000 1.353 141 Y HN 0.079 nan 8.280 nan 0.000 0.617 142 E N 1.755 122.038 120.200 0.139 0.000 2.212 142 E HA 0.558 4.911 4.350 0.004 0.000 0.268 142 E C -1.380 175.410 176.600 0.317 0.000 0.902 142 E CA -1.208 55.276 56.400 0.140 0.000 0.779 142 E CB 2.528 32.259 29.700 0.051 0.000 1.172 142 E HN 0.513 nan 8.360 nan 0.000 0.409 143 V N 3.542 123.626 119.914 0.282 0.000 2.427 143 V HA 0.317 4.439 4.120 0.004 0.000 0.286 143 V C -0.088 176.045 176.094 0.064 0.000 1.034 143 V CA -0.656 61.833 62.300 0.314 0.000 0.893 143 V CB 1.193 33.318 31.823 0.504 0.000 0.982 143 V HN 0.522 nan 8.190 nan 0.000 0.452 144 K N 2.673 123.121 120.400 0.080 0.000 2.318 144 K HA 0.604 4.926 4.320 0.004 0.000 0.249 144 K C 0.140 176.811 176.600 0.119 0.000 0.942 144 K CA -0.460 55.798 56.287 -0.048 0.000 0.808 144 K CB 2.544 34.925 32.500 -0.198 0.000 1.189 144 K HN 0.816 nan 8.250 nan 0.000 0.428 145 G N -0.228 108.718 108.800 0.243 0.000 2.507 145 G HA2 0.055 4.018 3.960 0.004 0.000 0.271 145 G HA3 0.055 4.018 3.960 0.004 0.000 0.271 145 G C 0.706 175.719 174.900 0.189 0.000 1.189 145 G CA -0.185 45.090 45.100 0.293 0.000 0.859 145 G HN 0.843 nan 8.290 nan 0.000 0.542 146 H N 0.738 119.844 119.070 0.061 0.000 2.422 146 H HA -0.159 4.399 4.556 0.004 0.000 0.298 146 H C 2.526 177.830 175.328 -0.040 0.000 1.098 146 H CA 1.526 57.591 56.048 0.028 0.000 1.315 146 H CB 0.330 30.141 29.762 0.083 0.000 1.382 146 H HN 0.601 nan 8.280 nan 0.000 0.523 147 R N 0.121 120.577 120.500 -0.074 0.000 2.276 147 R HA -0.043 4.300 4.340 0.004 0.000 0.203 147 R C 0.548 176.763 176.300 -0.141 0.000 1.017 147 R CA 1.254 57.227 56.100 -0.210 0.000 1.010 147 R CB 0.145 30.226 30.300 -0.365 0.000 0.900 147 R HN 0.273 nan 8.270 nan 0.000 0.469 148 D N 0.374 120.738 120.400 -0.060 0.000 2.349 148 D HA 0.019 4.661 4.640 0.004 0.000 0.215 148 D C 1.322 177.552 176.300 -0.117 0.000 1.016 148 D CA 0.514 54.490 54.000 -0.040 0.000 0.870 148 D CB 0.829 41.641 40.800 0.019 0.000 0.917 148 D HN 0.138 nan 8.370 nan 0.000 0.524 149 V N -0.550 119.272 119.914 -0.153 0.000 3.473 149 V HA 0.132 4.255 4.120 0.004 0.000 0.253 149 V C 0.257 176.318 176.094 -0.056 0.000 1.340 149 V CA 0.364 62.517 62.300 -0.244 0.000 1.103 149 V CB 1.284 32.763 31.823 -0.572 0.000 0.881 149 V HN -0.006 nan 8.190 nan 0.000 0.451 150 Q N 0.665 120.425 119.800 -0.065 0.000 2.456 150 Q HA 0.368 4.711 4.340 0.004 0.000 0.284 150 Q C -2.875 173.046 176.000 -0.131 0.000 1.061 150 Q CA -1.833 53.931 55.803 -0.065 0.000 0.799 150 Q CB 2.786 31.471 28.738 -0.087 0.000 1.445 150 Q HN 0.038 nan 8.270 nan 0.000 0.411 151 P HA 0.099 nan 4.420 nan 0.000 0.277 151 P C -0.752 176.467 177.300 -0.136 0.000 1.354 151 P CA 0.281 63.320 63.100 -0.102 0.000 0.891 151 P CB 0.616 32.284 31.700 -0.053 0.000 1.058 152 T N 2.014 116.458 114.554 -0.183 0.000 2.802 152 T HA 0.320 4.672 4.350 0.004 0.000 0.311 152 T C 0.830 175.440 174.700 -0.150 0.000 1.405 152 T CA -0.599 61.397 62.100 -0.173 0.000 1.016 152 T CB 0.816 69.489 68.868 -0.326 0.000 1.352 152 T HN 0.069 nan 8.240 nan 0.000 0.498 153 L N 1.142 122.321 121.223 -0.075 0.000 2.375 153 L HA 0.266 4.608 4.340 0.004 0.000 0.215 153 L C 1.567 178.348 176.870 -0.149 0.000 1.108 153 L CA 0.088 54.878 54.840 -0.084 0.000 0.830 153 L CB -0.101 41.959 42.059 0.001 0.000 0.959 153 L HN 0.549 nan 8.230 nan 0.000 0.457 154 S N 1.316 116.965 115.700 -0.085 0.000 2.593 154 S HA 0.002 4.475 4.470 0.004 0.000 0.300 154 S C -1.454 173.056 174.600 -0.151 0.000 1.267 154 S CA -0.864 57.235 58.200 -0.170 0.000 1.065 154 S CB 0.577 63.982 63.200 0.341 0.000 0.807 154 S HN 0.067 nan 8.310 nan 0.000 0.499 155 P HA 0.251 nan 4.420 nan 0.000 0.257 155 P C 0.304 177.244 177.300 -0.599 0.000 1.281 155 P CA 0.307 63.211 63.100 -0.327 0.000 0.826 155 P CB -0.507 31.147 31.700 -0.076 0.000 1.237 156 G N 0.686 109.201 108.800 -0.475 0.000 2.770 156 G HA2 -0.151 3.812 3.960 0.004 0.000 0.686 156 G HA3 -0.151 3.812 3.960 0.004 0.000 0.686 156 G C 0.024 174.902 174.900 -0.036 0.000 1.180 156 G CA -0.472 44.527 45.100 -0.169 0.000 0.767 156 G HN -0.067 nan 8.290 nan 0.000 0.646 157 D N 0.566 120.967 120.400 0.002 0.000 2.116 157 D HA -0.110 4.533 4.640 0.004 0.000 0.193 157 D C 2.582 178.909 176.300 0.045 0.000 0.998 157 D CA 1.448 55.465 54.000 0.028 0.000 0.836 157 D CB 0.153 40.964 40.800 0.017 0.000 0.951 157 D HN 0.569 nan 8.370 nan 0.000 0.449 158 R N -0.318 120.197 120.500 0.025 0.000 2.073 158 R HA -0.046 4.296 4.340 0.004 0.000 0.229 158 R C 2.249 178.495 176.300 -0.089 0.000 1.120 158 R CA 0.398 56.490 56.100 -0.013 0.000 0.967 158 R CB -0.271 30.038 30.300 0.016 0.000 0.862 158 R HN 0.119 nan 8.270 nan 0.000 0.436 159 L N -0.240 120.913 121.223 -0.117 0.000 2.109 159 L HA -0.105 4.238 4.340 0.004 0.000 0.207 159 L C 1.951 178.645 176.870 -0.294 0.000 1.086 159 L CA 1.555 56.215 54.840 -0.299 0.000 0.760 159 L CB -0.611 41.189 42.059 -0.433 0.000 0.910 159 L HN 0.095 nan 8.230 nan 0.000 0.437 160 Y N 0.931 121.062 120.300 -0.281 0.000 2.097 160 Y HA -0.303 4.249 4.550 0.004 0.000 0.282 160 Y C 2.642 178.359 175.900 -0.305 0.000 1.152 160 Y CA 2.316 60.255 58.100 -0.268 0.000 1.136 160 Y CB -0.400 37.952 38.460 -0.180 0.000 0.975 160 Y HN 0.452 nan 8.280 nan 0.000 0.498 161 E N -0.386 119.677 120.200 -0.227 0.000 2.097 161 E HA -0.235 4.118 4.350 0.004 0.000 0.196 161 E C 2.050 178.428 176.600 -0.369 0.000 1.000 161 E CA 1.716 57.950 56.400 -0.278 0.000 0.804 161 E CB -0.211 29.414 29.700 -0.124 0.000 0.740 161 E HN 0.444 nan 8.360 nan 0.000 0.454 162 I N 1.215 121.568 120.570 -0.362 0.000 2.252 162 I HA -0.234 3.939 4.170 0.004 0.000 0.245 162 I C 2.558 178.284 176.117 -0.652 0.000 1.102 162 I CA 1.083 62.161 61.300 -0.371 0.000 1.385 162 I CB -1.041 36.780 38.000 -0.299 0.000 1.064 162 I HN 0.336 nan 8.210 nan 0.000 0.414 163 I N -1.367 118.647 120.570 -0.926 0.000 2.676 163 I HA -0.173 3.999 4.170 0.004 0.000 0.259 163 I C 2.090 177.571 176.117 -1.061 0.000 1.194 163 I CA 1.005 61.482 61.300 -1.372 0.000 1.473 163 I CB -0.684 36.650 38.000 -1.111 0.000 1.096 163 I HN 0.173 nan 8.210 nan 0.000 0.443 164 Q N 1.395 120.540 119.800 -1.091 0.000 2.364 164 Q HA -0.113 4.230 4.340 0.004 0.000 0.207 164 Q C 2.172 177.798 176.000 -0.623 0.000 0.970 164 Q CA 1.832 56.851 55.803 -1.305 0.000 0.888 164 Q CB -0.189 27.904 28.738 -1.076 0.000 0.951 164 Q HN 0.787 nan 8.270 nan 0.000 0.469 165 T N -2.845 111.484 114.554 -0.376 0.000 3.088 165 T HA -0.050 4.302 4.350 0.004 0.000 0.259 165 T C 0.260 175.050 174.700 0.150 0.000 1.122 165 T CA -0.372 61.675 62.100 -0.088 0.000 1.095 165 T CB -0.006 68.846 68.868 -0.026 0.000 0.930 165 T HN 0.077 nan 8.240 nan 0.000 0.508 166 W N 2.262 123.520 121.300 -0.070 0.000 2.181 166 W HA 0.517 5.179 4.660 0.004 0.000 0.335 166 W C 1.921 178.483 176.519 0.070 0.000 1.310 166 W CA -1.480 55.887 57.345 0.037 0.000 1.226 166 W CB 0.454 29.977 29.460 0.104 0.000 1.155 166 W HN 0.117 nan 8.180 nan 0.000 0.565 167 S N 1.550 117.396 115.700 0.242 0.000 2.372 167 S HA -0.297 4.175 4.470 0.004 0.000 0.227 167 S C 1.444 176.053 174.600 0.016 0.000 1.044 167 S CA 2.071 60.319 58.200 0.080 0.000 1.050 167 S CB -0.280 62.926 63.200 0.010 0.000 0.901 167 S HN 0.539 nan 8.310 nan 0.000 0.447 168 H N -1.599 117.507 119.070 0.060 0.000 2.539 168 H HA 0.283 4.842 4.556 0.004 0.000 0.267 168 H C 0.049 175.430 175.328 0.087 0.000 0.982 168 H CA 0.069 56.074 56.048 -0.072 0.000 1.146 168 H CB -0.090 29.434 29.762 -0.396 0.000 1.382 168 H HN 0.479 nan 8.280 nan 0.000 0.577 169 Y N 1.590 122.008 120.300 0.197 0.000 2.578 169 Y HA 0.176 4.729 4.550 0.004 0.000 0.339 169 Y C 0.241 176.187 175.900 0.077 0.000 1.231 169 Y CA -0.071 58.113 58.100 0.140 0.000 1.461 169 Y CB 0.311 38.820 38.460 0.081 0.000 1.323 169 Y HN 0.053 nan 8.280 nan 0.000 0.590 170 R N 4.230 124.361 120.500 -0.614 0.000 2.515 170 R HA 0.587 4.930 4.340 0.004 0.000 0.278 170 R C -0.771 175.289 176.300 -0.400 0.000 1.107 170 R CA 0.037 55.952 56.100 -0.309 0.000 0.945 170 R CB 0.700 30.943 30.300 -0.096 0.000 1.219 170 R HN 1.151 nan 8.270 nan 0.000 0.434 171 A N 0.000 122.746 122.820 -0.123 0.000 2.254 171 A HA 0.000 4.322 4.320 0.004 0.000 0.244 171 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 171 A CB 0.000 19.014 19.000 0.024 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486