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 1be4_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANSERTFIAI KPDGVQRGLM GEIIKRFEQK GFRLVAMKFM RASEDLLKEH DATA SEQUENCE YIDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIA LWFRPEELVN YKSCAQNWIY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.517 177.584 -0.111 0.000 1.274 2 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 2 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 3 N N 0.055 118.619 118.700 -0.226 0.000 2.575 3 N HA 0.027 4.767 4.740 -0.000 0.000 0.192 3 N C 1.287 176.712 175.510 -0.141 0.000 1.200 3 N CA 0.909 53.748 53.050 -0.352 0.000 0.897 3 N CB 0.148 38.177 38.487 -0.764 0.000 0.990 3 N HN 0.321 nan 8.380 nan 0.000 0.449 4 S N -0.145 115.507 115.700 -0.081 0.000 2.511 4 S HA 0.009 4.479 4.470 -0.000 0.000 0.214 4 S C 0.393 174.992 174.600 -0.001 0.000 0.997 4 S CA -0.321 57.858 58.200 -0.035 0.000 0.908 4 S CB 0.208 63.381 63.200 -0.045 0.000 0.803 4 S HN 0.392 nan 8.310 nan 0.000 0.504 5 E N 1.616 121.822 120.200 0.009 0.000 2.467 5 E HA -0.012 4.338 4.350 -0.000 0.000 0.264 5 E C -0.045 176.571 176.600 0.028 0.000 1.020 5 E CA 0.474 56.887 56.400 0.021 0.000 0.945 5 E CB 0.470 30.188 29.700 0.030 0.000 0.942 5 E HN 0.227 nan 8.360 nan 0.000 0.449 6 R N 1.650 122.163 120.500 0.022 0.000 2.873 6 R HA 0.545 4.885 4.340 -0.000 0.000 0.264 6 R C -0.802 175.516 176.300 0.030 0.000 1.026 6 R CA -0.706 55.408 56.100 0.023 0.000 1.002 6 R CB 2.285 32.600 30.300 0.024 0.000 1.174 6 R HN 0.523 nan 8.270 nan 0.000 0.488 7 T N 0.369 114.947 114.554 0.039 0.000 2.868 7 T HA 0.510 4.860 4.350 -0.000 0.000 0.306 7 T C -2.015 172.749 174.700 0.106 0.000 1.224 7 T CA -0.569 61.564 62.100 0.055 0.000 1.012 7 T CB 0.998 69.862 68.868 -0.006 0.000 1.221 7 T HN 0.366 nan 8.240 nan 0.000 0.499 8 F N 5.200 125.135 119.950 -0.025 0.000 2.477 8 F HA 0.745 5.272 4.527 -0.000 0.000 0.335 8 F C -1.444 174.305 175.800 -0.085 0.000 1.130 8 F CA -1.150 56.833 58.000 -0.029 0.000 0.948 8 F CB 0.811 39.822 39.000 0.019 0.000 1.154 8 F HN 0.347 nan 8.300 nan 0.000 0.439 9 I N 5.818 125.841 120.570 -0.912 0.000 2.404 9 I HA 0.679 4.849 4.170 -0.000 0.000 0.293 9 I C -0.480 174.999 176.117 -1.064 0.000 0.992 9 I CA -0.766 60.036 61.300 -0.830 0.000 1.149 9 I CB 1.165 38.865 38.000 -0.499 0.000 1.315 9 I HN 0.793 nan 8.210 nan 0.000 0.446 10 A N 7.428 129.810 122.820 -0.729 0.000 2.398 10 A HA 0.741 5.061 4.320 -0.000 0.000 0.301 10 A C -0.662 176.818 177.584 -0.174 0.000 1.041 10 A CA -0.557 51.191 52.037 -0.482 0.000 0.711 10 A CB 1.293 20.049 19.000 -0.406 0.000 1.240 10 A HN 0.626 nan 8.150 nan 0.000 0.420 11 I N 2.879 123.380 120.570 -0.115 0.000 2.322 11 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 11 I C 0.437 176.558 176.117 0.007 0.000 1.060 11 I CA -0.328 60.962 61.300 -0.015 0.000 1.309 11 I CB 0.745 38.760 38.000 0.025 0.000 1.415 11 I HN 0.639 nan 8.210 nan 0.000 0.492 12 K N 7.405 127.818 120.400 0.022 0.000 2.336 12 K HA 0.071 4.391 4.320 -0.000 0.000 0.262 12 K C -1.412 175.196 176.600 0.012 0.000 0.992 12 K CA -1.050 55.234 56.287 -0.005 0.000 0.927 12 K CB 0.450 32.971 32.500 0.035 0.000 0.956 12 K HN 0.293 nan 8.250 nan 0.000 0.495 13 P HA -0.203 nan 4.420 nan 0.000 0.218 13 P C 0.387 177.744 177.300 0.094 0.000 1.149 13 P CA 1.318 64.427 63.100 0.015 0.000 0.817 13 P CB 0.068 31.737 31.700 -0.053 0.000 0.785 14 D N -0.290 120.212 120.400 0.170 0.000 2.144 14 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 14 D C 2.254 178.610 176.300 0.093 0.000 0.978 14 D CA 1.680 55.772 54.000 0.152 0.000 0.833 14 D CB -1.647 39.272 40.800 0.199 0.000 0.961 14 D HN 0.205 nan 8.370 nan 0.000 0.470 15 G N 0.762 109.614 108.800 0.086 0.000 2.422 15 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 15 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 15 G C 1.845 176.764 174.900 0.032 0.000 1.140 15 G CA 0.937 46.061 45.100 0.040 0.000 0.775 15 G HN 0.310 nan 8.290 nan 0.000 0.545 16 V N 0.211 120.167 119.914 0.069 0.000 2.515 16 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 16 V C 2.749 178.879 176.094 0.059 0.000 1.058 16 V CA 1.443 63.794 62.300 0.086 0.000 1.064 16 V CB -0.265 31.668 31.823 0.183 0.000 0.675 16 V HN 0.222 nan 8.190 nan 0.000 0.461 17 Q N 0.467 120.305 119.800 0.063 0.000 2.378 17 Q HA -0.050 4.290 4.340 -0.000 0.000 0.205 17 Q C 2.228 178.242 176.000 0.023 0.000 0.954 17 Q CA 0.980 56.814 55.803 0.051 0.000 0.901 17 Q CB -0.128 28.646 28.738 0.060 0.000 0.981 17 Q HN 0.692 nan 8.270 nan 0.000 0.483 18 R N -1.110 119.397 120.500 0.011 0.000 2.310 18 R HA 0.259 4.599 4.340 -0.000 0.000 0.202 18 R C 0.962 177.226 176.300 -0.061 0.000 0.933 18 R CA 0.574 56.660 56.100 -0.023 0.000 1.054 18 R CB -0.016 30.276 30.300 -0.014 0.000 0.985 18 R HN 0.094 nan 8.270 nan 0.000 0.489 19 G N 1.627 110.397 108.800 -0.049 0.000 2.333 19 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.296 19 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.296 19 G C 0.135 174.964 174.900 -0.119 0.000 1.059 19 G CA 0.049 45.109 45.100 -0.065 0.000 1.050 19 G HN 0.367 nan 8.290 nan 0.000 0.508 20 L N -1.211 119.936 121.223 -0.125 0.000 3.122 20 L HA 0.326 4.666 4.340 -0.000 0.000 0.274 20 L C 2.430 179.235 176.870 -0.108 0.000 1.222 20 L CA -0.210 54.504 54.840 -0.209 0.000 1.028 20 L CB -0.099 41.767 42.059 -0.321 0.000 1.386 20 L HN 0.415 nan 8.230 nan 0.000 0.578 21 M N -0.159 119.406 119.600 -0.058 0.000 2.081 21 M HA 0.039 4.519 4.480 -0.000 0.000 0.261 21 M C 2.332 178.638 176.300 0.009 0.000 1.075 21 M CA 2.069 57.359 55.300 -0.016 0.000 1.133 21 M CB -0.844 31.746 32.600 -0.015 0.000 1.330 21 M HN 0.286 nan 8.290 nan 0.000 0.414 22 G N 0.114 108.913 108.800 -0.002 0.000 2.448 22 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 22 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 22 G C 1.391 176.316 174.900 0.042 0.000 1.127 22 G CA 1.146 46.264 45.100 0.029 0.000 0.766 22 G HN 0.430 nan 8.290 nan 0.000 0.552 23 E N 0.487 120.688 120.200 0.001 0.000 2.110 23 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 23 E C 2.271 178.929 176.600 0.096 0.000 0.988 23 E CA 0.869 57.281 56.400 0.019 0.000 0.804 23 E CB -0.295 29.352 29.700 -0.087 0.000 0.745 23 E HN 0.494 nan 8.360 nan 0.000 0.458 24 I N -0.250 120.380 120.570 0.100 0.000 2.585 24 I HA -0.046 4.124 4.170 -0.000 0.000 0.254 24 I C 2.036 178.305 176.117 0.254 0.000 1.129 24 I CA 0.229 61.645 61.300 0.194 0.000 1.455 24 I CB 0.007 38.103 38.000 0.159 0.000 1.111 24 I HN 0.107 nan 8.210 nan 0.000 0.433 25 I N 0.890 121.586 120.570 0.210 0.000 2.335 25 I HA -0.343 3.827 4.170 -0.000 0.000 0.251 25 I C 2.596 178.875 176.117 0.270 0.000 1.129 25 I CA 1.315 62.797 61.300 0.303 0.000 1.402 25 I CB -0.464 37.694 38.000 0.263 0.000 1.069 25 I HN 0.261 nan 8.210 nan 0.000 0.424 26 K N 1.552 122.057 120.400 0.174 0.000 1.991 26 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 26 K C 2.237 178.870 176.600 0.055 0.000 1.049 26 K CA 1.527 57.882 56.287 0.113 0.000 0.932 26 K CB -0.180 32.371 32.500 0.084 0.000 0.717 26 K HN 0.197 nan 8.250 nan 0.000 0.441 27 R N -0.647 119.876 120.500 0.037 0.000 2.174 27 R HA -0.190 4.150 4.340 -0.000 0.000 0.253 27 R C 2.302 178.417 176.300 -0.308 0.000 1.165 27 R CA 1.952 57.995 56.100 -0.095 0.000 0.984 27 R CB -0.326 29.952 30.300 -0.037 0.000 0.873 27 R HN 0.211 nan 8.270 nan 0.000 0.456 28 F N 0.306 120.087 119.950 -0.282 0.000 2.074 28 F HA -0.074 4.453 4.527 -0.000 0.000 0.290 28 F C 2.475 178.025 175.800 -0.416 0.000 1.118 28 F CA 1.066 58.719 58.000 -0.578 0.000 1.199 28 F CB -0.652 37.350 39.000 -1.662 0.000 1.012 28 F HN -0.039 nan 8.300 nan 0.000 0.472 29 E N 0.209 120.347 120.200 -0.103 0.000 2.086 29 E HA -0.371 3.979 4.350 -0.000 0.000 0.205 29 E C 2.242 178.839 176.600 -0.005 0.000 1.027 29 E CA 2.113 58.579 56.400 0.110 0.000 0.830 29 E CB -0.373 29.452 29.700 0.208 0.000 0.751 29 E HN 0.581 nan 8.360 nan 0.000 0.456 30 Q N 0.711 120.483 119.800 -0.047 0.000 2.170 30 Q HA -0.214 4.125 4.340 -0.000 0.000 0.203 30 Q C 1.925 177.823 176.000 -0.171 0.000 0.976 30 Q CA 1.732 57.484 55.803 -0.085 0.000 0.858 30 Q CB -0.188 28.507 28.738 -0.071 0.000 0.907 30 Q HN -0.012 nan 8.270 nan 0.000 0.433 31 K N -0.003 120.241 120.400 -0.260 0.000 2.283 31 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 31 K C 1.103 177.403 176.600 -0.501 0.000 1.048 31 K CA 1.553 57.608 56.287 -0.387 0.000 0.948 31 K CB -0.080 32.111 32.500 -0.515 0.000 0.742 31 K HN 0.507 nan 8.250 nan 0.000 0.458 32 G N -1.341 107.224 108.800 -0.391 0.000 2.480 32 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.193 32 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.193 32 G C -0.221 174.515 174.900 -0.273 0.000 1.004 32 G CA -0.230 44.640 45.100 -0.384 0.000 0.696 32 G HN 0.116 nan 8.290 nan 0.000 0.478 33 F N 2.642 122.614 119.950 0.037 0.000 2.607 33 F HA 0.450 4.977 4.527 -0.000 0.000 0.374 33 F C 1.310 177.401 175.800 0.485 0.000 1.104 33 F CA -0.025 58.116 58.000 0.236 0.000 1.296 33 F CB 0.461 39.593 39.000 0.220 0.000 1.085 33 F HN 0.112 nan 8.300 nan 0.000 0.584 34 R N 2.671 123.562 120.500 0.652 0.000 2.441 34 R HA 0.427 4.767 4.340 -0.000 0.000 0.284 34 R C -1.057 175.506 176.300 0.438 0.000 1.070 34 R CA -0.936 55.447 56.100 0.472 0.000 1.047 34 R CB 0.655 31.048 30.300 0.155 0.000 1.016 34 R HN 0.615 nan 8.270 nan 0.000 0.477 35 L N 5.420 126.744 121.223 0.167 0.000 2.257 35 L HA 0.168 4.508 4.340 -0.000 0.000 0.290 35 L C 0.315 177.113 176.870 -0.120 0.000 1.044 35 L CA 0.142 54.708 54.840 -0.457 0.000 0.810 35 L CB 1.778 43.349 42.059 -0.815 0.000 1.193 35 L HN 0.588 nan 8.230 nan 0.000 0.425 36 V N 4.218 123.986 119.914 -0.243 0.000 2.599 36 V HA 0.464 4.584 4.120 -0.000 0.000 0.245 36 V C 0.741 176.707 176.094 -0.213 0.000 1.046 36 V CA 0.862 63.082 62.300 -0.134 0.000 1.065 36 V CB -0.479 31.248 31.823 -0.160 0.000 0.703 36 V HN 0.869 nan 8.190 nan 0.000 0.464 37 A N -0.153 122.429 122.820 -0.396 0.000 2.577 37 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 37 A C -1.193 176.167 177.584 -0.375 0.000 1.060 37 A CA -0.290 51.498 52.037 -0.414 0.000 0.697 37 A CB 1.788 20.327 19.000 -0.769 0.000 1.281 37 A HN 0.127 nan 8.150 nan 0.000 0.402 38 M N 2.380 121.923 119.600 -0.096 0.000 2.322 38 M HA 0.560 5.040 4.480 -0.000 0.000 0.285 38 M C -1.598 174.827 176.300 0.208 0.000 1.119 38 M CA -0.330 55.007 55.300 0.062 0.000 0.953 38 M CB 2.151 34.717 32.600 -0.057 0.000 1.701 38 M HN 0.878 nan 8.290 nan 0.000 0.479 39 K N 2.869 123.434 120.400 0.275 0.000 2.562 39 K HA 0.434 4.754 4.320 -0.000 0.000 0.267 39 K C -2.366 174.379 176.600 0.241 0.000 0.938 39 K CA -0.753 55.677 56.287 0.237 0.000 0.840 39 K CB 1.992 34.617 32.500 0.210 0.000 1.390 39 K HN 0.510 nan 8.250 nan 0.000 0.428 40 F N 4.692 124.675 119.950 0.055 0.000 2.411 40 F HA 0.589 5.116 4.527 -0.000 0.000 0.352 40 F C -0.943 174.879 175.800 0.038 0.000 1.123 40 F CA -0.289 57.733 58.000 0.037 0.000 1.044 40 F CB 1.059 40.073 39.000 0.024 0.000 1.135 40 F HN 0.808 nan 8.300 nan 0.000 0.461 41 M N 3.744 123.110 119.600 -0.390 0.000 3.231 41 M HA 0.351 4.831 4.480 -0.000 0.000 0.282 41 M C -1.528 174.567 176.300 -0.342 0.000 1.126 41 M CA -0.938 54.129 55.300 -0.390 0.000 0.820 41 M CB 0.875 33.404 32.600 -0.117 0.000 1.624 41 M HN 0.366 nan 8.290 nan 0.000 0.535 42 R N 0.980 121.341 120.500 -0.232 0.000 2.196 42 R HA 0.808 5.148 4.340 -0.000 0.000 0.340 42 R C -0.713 175.559 176.300 -0.046 0.000 1.043 42 R CA -0.060 55.946 56.100 -0.157 0.000 0.883 42 R CB 0.582 30.782 30.300 -0.167 0.000 1.078 42 R HN 0.948 nan 8.270 nan 0.000 0.462 43 A N 3.739 126.565 122.820 0.010 0.000 2.492 43 A HA 0.134 4.454 4.320 -0.000 0.000 0.254 43 A C 0.368 177.934 177.584 -0.031 0.000 1.091 43 A CA -0.068 51.932 52.037 -0.062 0.000 0.768 43 A CB 0.277 19.255 19.000 -0.036 0.000 1.028 43 A HN 0.900 nan 8.150 nan 0.000 0.498 44 S N 1.958 117.546 115.700 -0.188 0.000 2.584 44 S HA 0.095 4.565 4.470 -0.000 0.000 0.270 44 S C 0.812 175.194 174.600 -0.364 0.000 1.346 44 S CA 0.369 58.423 58.200 -0.243 0.000 1.018 44 S CB 0.720 63.797 63.200 -0.206 0.000 0.899 44 S HN 0.746 nan 8.310 nan 0.000 0.542 45 E N 0.958 120.874 120.200 -0.473 0.000 2.085 45 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 45 E C 1.286 177.764 176.600 -0.203 0.000 0.994 45 E CA 1.766 57.947 56.400 -0.365 0.000 0.801 45 E CB -0.127 29.362 29.700 -0.352 0.000 0.743 45 E HN 0.725 nan 8.360 nan 0.000 0.453 46 D N 0.757 121.048 120.400 -0.181 0.000 2.092 46 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 46 D C 2.131 178.324 176.300 -0.179 0.000 0.994 46 D CA 0.763 54.679 54.000 -0.140 0.000 0.828 46 D CB -0.515 40.205 40.800 -0.134 0.000 0.963 46 D HN 0.176 nan 8.370 nan 0.000 0.450 47 L N 0.508 121.568 121.223 -0.271 0.000 1.989 47 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 47 L C 2.424 179.085 176.870 -0.349 0.000 1.071 47 L CA 1.200 55.802 54.840 -0.397 0.000 0.749 47 L CB -0.299 41.404 42.059 -0.593 0.000 0.890 47 L HN 0.000 nan 8.230 nan 0.000 0.431 48 L N -0.356 120.685 121.223 -0.304 0.000 2.187 48 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 48 L C 2.682 179.607 176.870 0.091 0.000 1.100 48 L CA 1.345 56.113 54.840 -0.120 0.000 0.765 48 L CB -0.384 41.615 42.059 -0.100 0.000 0.904 48 L HN 0.339 nan 8.230 nan 0.000 0.437 49 K N -0.657 119.769 120.400 0.044 0.000 2.044 49 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 49 K C 1.994 178.692 176.600 0.164 0.000 1.049 49 K CA 0.878 57.272 56.287 0.178 0.000 0.945 49 K CB 0.062 32.622 32.500 0.099 0.000 0.724 49 K HN 0.052 nan 8.250 nan 0.000 0.440 50 E N 0.860 121.075 120.200 0.025 0.000 2.051 50 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 50 E C 1.895 178.487 176.600 -0.014 0.000 0.991 50 E CA 1.443 57.835 56.400 -0.013 0.000 0.799 50 E CB -0.292 29.357 29.700 -0.086 0.000 0.748 50 E HN 0.296 nan 8.360 nan 0.000 0.449 51 H N -1.168 117.800 119.070 -0.171 0.000 2.319 51 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 51 H C 0.894 176.072 175.328 -0.251 0.000 1.092 51 H CA 1.666 57.568 56.048 -0.243 0.000 1.302 51 H CB -0.086 29.448 29.762 -0.381 0.000 1.373 51 H HN 0.254 nan 8.280 nan 0.000 0.497 52 Y N 0.547 120.970 120.300 0.204 0.000 2.471 52 Y HA 0.059 4.609 4.550 -0.000 0.000 0.286 52 Y C 2.405 178.458 175.900 0.256 0.000 1.188 52 Y CA -0.304 57.918 58.100 0.204 0.000 1.286 52 Y CB -0.466 38.076 38.460 0.137 0.000 1.072 52 Y HN 0.212 nan 8.280 nan 0.000 0.517 53 I N 0.155 120.889 120.570 0.274 0.000 2.161 53 I HA -0.490 3.680 4.170 -0.000 0.000 0.246 53 I C 1.519 177.712 176.117 0.127 0.000 1.048 53 I CA 1.878 63.279 61.300 0.169 0.000 1.314 53 I CB 0.030 38.064 38.000 0.058 0.000 1.014 53 I HN 0.197 nan 8.210 nan 0.000 0.418 54 D N 0.338 120.806 120.400 0.113 0.000 2.357 54 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 54 D C 1.284 177.635 176.300 0.086 0.000 0.973 54 D CA 1.184 55.235 54.000 0.086 0.000 0.912 54 D CB -0.127 40.724 40.800 0.085 0.000 0.900 54 D HN 0.414 nan 8.370 nan 0.000 0.501 55 L N -0.405 120.914 121.223 0.159 0.000 3.168 55 L HA 0.194 4.534 4.340 -0.000 0.000 0.277 55 L C 1.600 178.488 176.870 0.031 0.000 1.245 55 L CA -0.267 54.633 54.840 0.101 0.000 1.035 55 L CB 0.421 42.593 42.059 0.188 0.000 1.399 55 L HN -0.220 nan 8.230 nan 0.000 0.580 56 K N -0.024 120.258 120.400 -0.196 0.000 2.520 56 K HA -0.178 4.142 4.320 -0.000 0.000 0.197 56 K C 0.883 176.986 176.600 -0.828 0.000 1.044 56 K CA 1.698 57.380 56.287 -1.008 0.000 0.938 56 K CB 0.097 32.175 32.500 -0.703 0.000 0.767 56 K HN 0.284 nan 8.250 nan 0.000 0.481 57 D N -0.052 120.124 120.400 -0.374 0.000 2.725 57 D HA 0.047 4.687 4.640 -0.000 0.000 0.269 57 D C 0.201 176.394 176.300 -0.178 0.000 1.018 57 D CA 0.090 53.936 54.000 -0.257 0.000 0.956 57 D CB -0.036 40.663 40.800 -0.167 0.000 1.141 57 D HN 0.096 nan 8.370 nan 0.000 0.478 58 R N 1.494 121.892 120.500 -0.170 0.000 2.651 58 R HA -0.093 4.247 4.340 -0.000 0.000 0.269 58 R C -1.481 174.718 176.300 -0.168 0.000 0.979 58 R CA -0.372 55.614 56.100 -0.190 0.000 1.096 58 R CB -0.085 30.032 30.300 -0.304 0.000 0.927 58 R HN 0.046 nan 8.270 nan 0.000 0.430 59 P HA -0.244 nan 4.420 nan 0.000 0.202 59 P C 1.150 178.470 177.300 0.033 0.000 1.121 59 P CA 1.570 64.663 63.100 -0.012 0.000 0.939 59 P CB -0.422 31.311 31.700 0.055 0.000 0.761 60 F N -0.907 119.090 119.950 0.078 0.000 2.192 60 F HA -0.289 4.238 4.527 -0.000 0.000 0.300 60 F C 1.723 177.533 175.800 0.016 0.000 1.051 60 F CA 0.393 58.416 58.000 0.038 0.000 1.309 60 F CB -2.269 36.742 39.000 0.018 0.000 1.056 60 F HN -0.150 nan 8.300 nan 0.000 0.505 61 F N 1.940 121.809 119.950 -0.134 0.000 2.727 61 F HA -0.407 4.120 4.527 0.000 0.000 0.310 61 F C 2.416 178.213 175.800 -0.006 0.000 1.385 61 F CA 2.458 60.386 58.000 -0.120 0.000 1.327 61 F CB -1.253 37.671 39.000 -0.127 0.000 0.830 61 F HN 0.098 nan 8.300 nan 0.000 0.638 62 A N -0.034 122.810 122.820 0.039 0.000 2.277 62 A HA 0.107 4.427 4.320 -0.000 0.000 0.208 62 A C 1.972 179.531 177.584 -0.043 0.000 1.202 62 A CA 1.151 53.139 52.037 -0.082 0.000 0.762 62 A CB -1.768 17.322 19.000 0.149 0.000 0.770 62 A HN 0.774 nan 8.150 nan 0.000 0.487 63 G N -1.492 107.308 108.800 0.000 0.000 2.985 63 G HA2 0.194 4.154 3.960 -0.000 0.000 0.209 63 G HA3 0.194 4.154 3.960 -0.000 0.000 0.209 63 G C 1.138 176.074 174.900 0.060 0.000 1.165 63 G CA 0.167 45.296 45.100 0.049 0.000 0.776 63 G HN 0.346 nan 8.290 nan 0.000 0.541 64 L N 0.496 121.679 121.223 -0.066 0.000 2.121 64 L HA 0.115 4.455 4.340 -0.000 0.000 0.200 64 L C 2.924 179.720 176.870 -0.122 0.000 1.077 64 L CA 1.020 55.790 54.840 -0.118 0.000 0.766 64 L CB -0.794 40.935 42.059 -0.550 0.000 0.931 64 L HN 0.096 nan 8.230 nan 0.000 0.452 65 V N 0.185 119.942 119.914 -0.261 0.000 2.546 65 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 65 V C 2.630 178.722 176.094 -0.002 0.000 1.076 65 V CA 1.218 63.425 62.300 -0.156 0.000 1.087 65 V CB -0.705 30.975 31.823 -0.239 0.000 0.674 65 V HN 0.345 nan 8.190 nan 0.000 0.470 66 K N -0.093 120.318 120.400 0.018 0.000 1.967 66 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 66 K C 2.217 178.910 176.600 0.156 0.000 1.044 66 K CA 2.070 58.416 56.287 0.098 0.000 0.942 66 K CB -0.738 31.810 32.500 0.080 0.000 0.726 66 K HN 0.563 nan 8.250 nan 0.000 0.440 67 Y N 1.854 122.155 120.300 0.002 0.000 2.070 67 Y HA -0.211 4.338 4.550 -0.000 0.000 0.280 67 Y C 1.964 177.879 175.900 0.025 0.000 1.148 67 Y CA 1.917 60.019 58.100 0.002 0.000 1.125 67 Y CB -0.758 37.693 38.460 -0.014 0.000 0.975 67 Y HN -0.018 nan 8.280 nan 0.000 0.492 68 M N -0.287 119.185 119.600 -0.213 0.000 2.413 68 M HA -0.275 4.205 4.480 -0.000 0.000 0.258 68 M C 1.326 177.615 176.300 -0.018 0.000 1.081 68 M CA 2.252 57.411 55.300 -0.236 0.000 1.047 68 M CB -1.365 31.148 32.600 -0.145 0.000 1.390 68 M HN 0.606 nan 8.290 nan 0.000 0.438 69 H N -0.441 118.582 119.070 -0.078 0.000 2.784 69 H HA 0.197 4.753 4.556 -0.000 0.000 0.273 69 H C 1.065 176.366 175.328 -0.046 0.000 1.112 69 H CA 0.332 56.340 56.048 -0.066 0.000 1.162 69 H CB 0.344 30.075 29.762 -0.052 0.000 1.586 69 H HN 0.213 nan 8.280 nan 0.000 0.548 70 S N -1.364 114.234 115.700 -0.170 0.000 2.631 70 S HA 0.431 4.901 4.470 -0.000 0.000 0.217 70 S C 1.028 175.545 174.600 -0.139 0.000 0.958 70 S CA 0.131 58.240 58.200 -0.153 0.000 0.920 70 S CB 0.563 63.762 63.200 -0.001 0.000 0.776 70 S HN 0.519 nan 8.310 nan 0.000 0.517 71 G N 0.839 109.535 108.800 -0.173 0.000 2.488 71 G HA2 0.570 4.530 3.960 -0.000 0.000 0.301 71 G HA3 0.570 4.530 3.960 -0.000 0.000 0.301 71 G C -3.707 171.089 174.900 -0.173 0.000 1.339 71 G CA -1.085 43.941 45.100 -0.124 0.000 0.803 71 G HN 0.083 nan 8.290 nan 0.000 0.482 72 P HA 0.640 nan 4.420 nan 0.000 0.283 72 P C -0.390 176.807 177.300 -0.172 0.000 1.271 72 P CA -0.755 62.121 63.100 -0.373 0.000 0.841 72 P CB 1.877 32.974 31.700 -1.004 0.000 1.122 73 V N -2.268 117.543 119.914 -0.171 0.000 3.126 73 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 73 V C -0.782 175.363 176.094 0.086 0.000 1.138 73 V CA -1.111 61.187 62.300 -0.004 0.000 1.034 73 V CB 1.981 33.818 31.823 0.023 0.000 1.075 73 V HN 0.183 nan 8.190 nan 0.000 0.442 74 V N 1.355 121.343 119.914 0.124 0.000 2.378 74 V HA 0.787 4.907 4.120 -0.000 0.000 0.288 74 V C 0.504 176.600 176.094 0.004 0.000 1.016 74 V CA -0.126 62.266 62.300 0.153 0.000 0.840 74 V CB 0.960 32.866 31.823 0.138 0.000 0.994 74 V HN 1.314 nan 8.190 nan 0.000 0.431 75 A N 7.029 129.882 122.820 0.055 0.000 2.269 75 A HA 0.910 5.230 4.320 -0.000 0.000 0.302 75 A C -0.352 177.353 177.584 0.203 0.000 1.266 75 A CA -0.239 51.812 52.037 0.023 0.000 0.894 75 A CB 0.302 19.338 19.000 0.059 0.000 1.147 75 A HN 0.846 nan 8.150 nan 0.000 0.537 76 M N 1.848 121.424 119.600 -0.040 0.000 2.593 76 M HA 0.508 4.988 4.480 -0.000 0.000 0.290 76 M C -1.246 174.950 176.300 -0.173 0.000 1.244 76 M CA -0.592 54.654 55.300 -0.091 0.000 0.857 76 M CB 2.765 35.182 32.600 -0.305 0.000 1.738 76 M HN 0.240 nan 8.290 nan 0.000 0.461 77 V N 0.878 120.580 119.914 -0.353 0.000 2.409 77 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 77 V C -1.761 174.085 176.094 -0.415 0.000 1.017 77 V CA -0.539 61.576 62.300 -0.308 0.000 0.841 77 V CB 0.986 32.590 31.823 -0.365 0.000 1.003 77 V HN 0.807 nan 8.190 nan 0.000 0.426 78 W N 2.680 123.886 121.300 -0.156 0.000 2.475 78 W HA 0.567 5.227 4.660 -0.000 0.000 0.317 78 W C 0.310 176.777 176.519 -0.087 0.000 1.046 78 W CA -0.300 56.985 57.345 -0.100 0.000 1.215 78 W CB 1.555 30.907 29.460 -0.180 0.000 1.335 78 W HN 0.512 nan 8.180 nan 0.000 0.471 79 E N 2.259 122.643 120.200 0.306 0.000 2.222 79 E HA 0.716 5.066 4.350 -0.000 0.000 0.272 79 E C 0.011 176.828 176.600 0.361 0.000 0.982 79 E CA -0.418 56.110 56.400 0.214 0.000 0.842 79 E CB 1.704 31.470 29.700 0.109 0.000 1.144 79 E HN 0.682 nan 8.360 nan 0.000 0.397 80 G N 1.859 110.822 108.800 0.271 0.000 2.345 80 G HA2 0.049 4.009 3.960 -0.000 0.000 0.310 80 G HA3 0.049 4.009 3.960 -0.000 0.000 0.310 80 G C -1.469 173.645 174.900 0.357 0.000 1.476 80 G CA -0.846 44.539 45.100 0.475 0.000 0.978 80 G HN 0.542 nan 8.290 nan 0.000 0.656 81 L N 1.484 122.931 121.223 0.373 0.000 2.737 81 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 81 L C 1.162 178.214 176.870 0.304 0.000 1.179 81 L CA 1.223 56.204 54.840 0.236 0.000 0.970 81 L CB -0.661 41.590 42.059 0.319 0.000 1.268 81 L HN 0.806 nan 8.230 nan 0.000 0.485 82 N N 1.768 120.568 118.700 0.167 0.000 2.782 82 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 82 N C 1.062 176.638 175.510 0.110 0.000 1.101 82 N CA 0.980 54.112 53.050 0.137 0.000 0.764 82 N CB -1.328 37.241 38.487 0.137 0.000 1.122 82 N HN 0.466 nan 8.380 nan 0.000 0.561 83 V N -1.536 118.388 119.914 0.016 0.000 2.278 83 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 83 V C 2.271 178.277 176.094 -0.147 0.000 1.062 83 V CA 2.389 64.500 62.300 -0.316 0.000 1.038 83 V CB -0.763 30.870 31.823 -0.316 0.000 0.646 83 V HN 0.250 nan 8.190 nan 0.000 0.447 84 V N -0.122 119.768 119.914 -0.040 0.000 2.270 84 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 84 V C 2.646 178.741 176.094 0.002 0.000 1.043 84 V CA 2.304 64.596 62.300 -0.014 0.000 1.014 84 V CB -0.727 31.106 31.823 0.016 0.000 0.645 84 V HN 0.504 nan 8.190 nan 0.000 0.447 85 K N -0.196 120.217 120.400 0.022 0.000 2.097 85 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 85 K C 2.185 178.801 176.600 0.027 0.000 1.049 85 K CA 2.112 58.415 56.287 0.028 0.000 0.933 85 K CB -0.563 31.959 32.500 0.036 0.000 0.717 85 K HN 0.465 nan 8.250 nan 0.000 0.442 86 T N -0.028 114.551 114.554 0.041 0.000 2.770 86 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 86 T C 1.717 176.425 174.700 0.013 0.000 1.039 86 T CA 1.572 63.708 62.100 0.061 0.000 1.142 86 T CB -0.525 68.448 68.868 0.177 0.000 0.868 86 T HN 0.520 nan 8.240 nan 0.000 0.435 87 G N 2.267 111.054 108.800 -0.023 0.000 2.547 87 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 87 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 87 G C 1.774 176.689 174.900 0.025 0.000 1.140 87 G CA 0.730 45.839 45.100 0.014 0.000 0.760 87 G HN 0.363 nan 8.290 nan 0.000 0.583 88 R N -0.072 120.434 120.500 0.010 0.000 2.070 88 R HA -0.017 4.323 4.340 -0.000 0.000 0.233 88 R C 2.738 179.043 176.300 0.007 0.000 1.137 88 R CA 1.186 57.292 56.100 0.011 0.000 0.945 88 R CB -1.287 29.021 30.300 0.013 0.000 0.845 88 R HN 0.358 nan 8.270 nan 0.000 0.430 89 V N 1.776 121.691 119.914 0.000 0.000 2.490 89 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 89 V C 2.515 178.591 176.094 -0.030 0.000 1.061 89 V CA 1.551 63.845 62.300 -0.009 0.000 1.064 89 V CB -0.441 31.377 31.823 -0.009 0.000 0.670 89 V HN 0.276 nan 8.190 nan 0.000 0.461 90 M N -1.156 118.411 119.600 -0.054 0.000 2.086 90 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 90 M C 2.212 178.491 176.300 -0.035 0.000 1.067 90 M CA 1.812 57.054 55.300 -0.097 0.000 1.116 90 M CB -0.532 31.928 32.600 -0.232 0.000 1.348 90 M HN 0.273 nan 8.290 nan 0.000 0.407 91 L N -0.059 121.175 121.223 0.018 0.000 2.083 91 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 91 L C 1.347 178.236 176.870 0.031 0.000 1.083 91 L CA 1.777 56.651 54.840 0.055 0.000 0.752 91 L CB -1.143 40.950 42.059 0.058 0.000 0.899 91 L HN 0.545 nan 8.230 nan 0.000 0.433 92 G N -1.278 107.530 108.800 0.013 0.000 2.610 92 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.304 92 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.304 92 G C -0.487 174.425 174.900 0.021 0.000 1.309 92 G CA -0.605 44.499 45.100 0.006 0.000 0.906 92 G HN 0.063 nan 8.290 nan 0.000 0.521 93 E N -0.587 119.625 120.200 0.019 0.000 2.391 93 E HA 0.331 4.681 4.350 -0.000 0.000 0.255 93 E C 1.644 178.269 176.600 0.041 0.000 1.187 93 E CA 0.322 56.740 56.400 0.030 0.000 0.941 93 E CB 0.330 30.044 29.700 0.024 0.000 1.010 93 E HN 0.517 nan 8.360 nan 0.000 0.458 94 T N 0.788 115.372 114.554 0.051 0.000 2.737 94 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 94 T C 0.951 175.674 174.700 0.038 0.000 1.038 94 T CA 0.944 63.083 62.100 0.064 0.000 1.144 94 T CB -0.102 68.820 68.868 0.091 0.000 0.866 94 T HN 0.325 nan 8.240 nan 0.000 0.434 95 N N 1.678 120.392 118.700 0.023 0.000 2.422 95 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 95 N C -2.267 173.250 175.510 0.012 0.000 1.063 95 N CA -1.973 51.080 53.050 0.005 0.000 0.959 95 N CB 1.786 40.274 38.487 0.002 0.000 1.087 95 N HN -0.081 nan 8.380 nan 0.000 0.483 96 P HA -0.166 nan 4.420 nan 0.000 0.218 96 P C 0.640 177.944 177.300 0.006 0.000 1.150 96 P CA 1.539 64.649 63.100 0.017 0.000 0.841 96 P CB 0.105 31.818 31.700 0.022 0.000 0.784 97 A N -1.399 121.422 122.820 0.002 0.000 2.248 97 A HA -0.121 4.199 4.320 -0.000 0.000 0.210 97 A C 1.480 179.063 177.584 -0.002 0.000 1.174 97 A CA 1.468 53.504 52.037 -0.001 0.000 0.750 97 A CB -0.679 18.320 19.000 -0.001 0.000 0.780 97 A HN 0.076 nan 8.150 nan 0.000 0.478 98 D N -1.379 119.021 120.400 0.001 0.000 2.520 98 D HA 0.156 4.796 4.640 -0.000 0.000 0.223 98 D C -0.067 176.231 176.300 -0.002 0.000 1.186 98 D CA 0.119 54.120 54.000 0.000 0.000 0.821 98 D CB 0.407 41.211 40.800 0.007 0.000 1.072 98 D HN 0.166 nan 8.370 nan 0.000 0.518 99 S N 0.807 116.505 115.700 -0.003 0.000 2.572 99 S HA 0.208 4.678 4.470 -0.000 0.000 0.279 99 S C 0.437 175.022 174.600 -0.024 0.000 1.341 99 S CA 0.121 58.315 58.200 -0.010 0.000 1.043 99 S CB 1.427 64.624 63.200 -0.005 0.000 0.887 99 S HN 0.001 nan 8.310 nan 0.000 0.516 100 K N 1.992 122.371 120.400 -0.035 0.000 2.208 100 K HA 0.450 4.770 4.320 -0.000 0.000 0.247 100 K C -2.798 173.761 176.600 -0.069 0.000 0.953 100 K CA -2.306 53.955 56.287 -0.044 0.000 0.837 100 K CB 1.050 33.527 32.500 -0.037 0.000 1.131 100 K HN 0.216 nan 8.250 nan 0.000 0.431 101 P HA 0.083 nan 4.420 nan 0.000 0.266 101 P C 0.133 177.372 177.300 -0.102 0.000 1.215 101 P CA 0.535 63.575 63.100 -0.100 0.000 0.763 101 P CB 0.818 32.471 31.700 -0.077 0.000 0.806 102 G N 2.041 110.759 108.800 -0.136 0.000 2.797 102 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.195 102 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.195 102 G C 0.178 174.995 174.900 -0.138 0.000 1.026 102 G CA 0.070 45.094 45.100 -0.127 0.000 0.759 102 G HN 0.641 nan 8.290 nan 0.000 0.475 103 T N 0.316 114.794 114.554 -0.126 0.000 2.899 103 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 103 T C 1.799 176.419 174.700 -0.134 0.000 1.004 103 T CA -0.096 61.944 62.100 -0.099 0.000 1.043 103 T CB 1.774 70.607 68.868 -0.058 0.000 1.013 103 T HN 0.190 nan 8.240 nan 0.000 0.518 104 I N 0.405 120.950 120.570 -0.041 0.000 2.143 104 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 104 I C 2.991 179.165 176.117 0.095 0.000 1.068 104 I CA 1.667 63.024 61.300 0.094 0.000 1.326 104 I CB -0.383 37.736 38.000 0.199 0.000 1.028 104 I HN 0.690 nan 8.210 nan 0.000 0.412 105 R N 0.202 120.735 120.500 0.056 0.000 2.127 105 R HA -0.015 4.325 4.340 -0.000 0.000 0.217 105 R C 2.355 178.647 176.300 -0.013 0.000 1.074 105 R CA 1.084 57.220 56.100 0.060 0.000 0.991 105 R CB -0.391 29.939 30.300 0.049 0.000 0.895 105 R HN 0.428 nan 8.270 nan 0.000 0.450 106 G N 0.543 109.301 108.800 -0.070 0.000 2.484 106 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 106 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 106 G C 0.707 175.505 174.900 -0.171 0.000 1.130 106 G CA 0.547 45.592 45.100 -0.091 0.000 0.784 106 G HN 0.197 nan 8.290 nan 0.000 0.543 107 D N 0.295 120.483 120.400 -0.353 0.000 2.290 107 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 107 D C 1.067 177.064 176.300 -0.505 0.000 0.967 107 D CA 0.449 54.075 54.000 -0.623 0.000 0.893 107 D CB -0.161 39.947 40.800 -1.152 0.000 1.037 107 D HN 0.290 nan 8.370 nan 0.000 0.477 108 F N 0.721 120.679 119.950 0.013 0.000 2.668 108 F HA 0.253 4.780 4.527 -0.000 0.000 0.297 108 F C 0.715 176.527 175.800 0.020 0.000 1.124 108 F CA -1.105 56.905 58.000 0.018 0.000 1.353 108 F CB -0.132 38.883 39.000 0.026 0.000 0.992 108 F HN -0.024 nan 8.300 nan 0.000 0.524 109 C N -1.736 117.661 119.300 0.162 0.000 3.311 109 C HA 0.625 5.085 4.460 -0.000 0.000 0.325 109 C C 0.601 175.630 174.990 0.065 0.000 1.352 109 C CA -0.887 58.205 59.018 0.123 0.000 1.308 109 C CB 0.847 28.671 27.740 0.141 0.000 1.619 109 C HN 0.261 nan 8.230 nan 0.000 0.469 110 I N 0.194 120.788 120.570 0.040 0.000 4.323 110 I HA 0.259 4.428 4.170 -0.000 0.000 0.328 110 I C 0.512 176.630 176.117 0.002 0.000 1.310 110 I CA 0.474 61.785 61.300 0.018 0.000 1.186 110 I CB 0.118 38.126 38.000 0.013 0.000 1.130 110 I HN 0.782 nan 8.210 nan 0.000 0.411 111 Q N 0.802 120.600 119.800 -0.005 0.000 2.315 111 Q HA 0.286 4.626 4.340 -0.000 0.000 0.273 111 Q C 0.489 176.466 176.000 -0.038 0.000 1.053 111 Q CA -0.259 55.528 55.803 -0.027 0.000 0.817 111 Q CB 3.569 32.282 28.738 -0.043 0.000 1.326 111 Q HN -0.085 nan 8.270 nan 0.000 0.423 112 V N 2.362 122.245 119.914 -0.053 0.000 2.317 112 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 112 V C 1.674 177.706 176.094 -0.104 0.000 1.065 112 V CA 2.555 64.811 62.300 -0.073 0.000 1.049 112 V CB -0.548 31.213 31.823 -0.105 0.000 0.651 112 V HN 0.954 nan 8.190 nan 0.000 0.450 113 G N -0.864 107.850 108.800 -0.144 0.000 2.848 113 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.208 113 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.208 113 G C 0.869 175.589 174.900 -0.300 0.000 1.152 113 G CA -0.027 44.941 45.100 -0.221 0.000 0.789 113 G HN 0.308 nan 8.290 nan 0.000 0.531 114 R N 0.610 121.024 120.500 -0.144 0.000 2.687 114 R HA 0.157 4.497 4.340 -0.000 0.000 0.264 114 R C -0.358 175.980 176.300 0.064 0.000 1.715 114 R CA -0.553 55.501 56.100 -0.076 0.000 1.633 114 R CB 0.107 30.347 30.300 -0.099 0.000 1.353 114 R HN 0.375 nan 8.270 nan 0.000 0.653 115 N N 1.734 120.522 118.700 0.147 0.000 2.480 115 N HA 0.048 4.788 4.740 -0.000 0.000 0.281 115 N C 0.882 176.485 175.510 0.156 0.000 1.381 115 N CA -0.158 52.970 53.050 0.131 0.000 0.903 115 N CB -0.370 38.171 38.487 0.090 0.000 1.274 115 N HN 0.473 nan 8.380 nan 0.000 0.505 116 I N -3.312 117.359 120.570 0.169 0.000 3.780 116 I HA -0.380 3.790 4.170 -0.000 0.000 0.159 116 I C 0.076 176.264 176.117 0.118 0.000 0.404 116 I CA 1.638 63.023 61.300 0.141 0.000 1.233 116 I CB -1.345 36.729 38.000 0.123 0.000 1.073 116 I HN 0.333 nan 8.210 nan 0.000 0.236 117 I N -1.537 119.112 120.570 0.132 0.000 3.229 117 I HA 0.545 4.715 4.170 -0.000 0.000 0.313 117 I C -1.211 174.998 176.117 0.154 0.000 1.317 117 I CA -0.829 60.534 61.300 0.104 0.000 0.940 117 I CB 2.339 40.386 38.000 0.078 0.000 1.315 117 I HN 0.282 nan 8.210 nan 0.000 0.484 118 H N 1.742 120.805 119.070 -0.012 0.000 2.806 118 H HA 0.758 5.314 4.556 -0.000 0.000 0.367 118 H C -1.118 174.174 175.328 -0.060 0.000 1.136 118 H CA -0.222 55.843 56.048 0.028 0.000 1.178 118 H CB 2.162 31.980 29.762 0.095 0.000 1.718 118 H HN 0.682 nan 8.280 nan 0.000 0.540 119 G N 1.882 110.060 108.800 -1.038 0.000 2.571 119 G HA2 0.439 4.399 3.960 -0.000 0.000 0.304 119 G HA3 0.439 4.399 3.960 -0.000 0.000 0.304 119 G C -1.012 173.501 174.900 -0.644 0.000 1.314 119 G CA -0.883 43.763 45.100 -0.757 0.000 0.975 119 G HN 0.698 nan 8.290 nan 0.000 0.485 120 S N 0.385 115.994 115.700 -0.152 0.000 2.558 120 S HA 0.114 4.584 4.470 -0.000 0.000 0.288 120 S C 0.661 175.292 174.600 0.051 0.000 1.318 120 S CA 0.236 58.508 58.200 0.118 0.000 1.056 120 S CB 1.104 64.419 63.200 0.192 0.000 0.853 120 S HN 0.777 nan 8.310 nan 0.000 0.505 121 D N -0.581 119.883 120.400 0.105 0.000 2.363 121 D HA 0.141 4.781 4.640 -0.000 0.000 0.214 121 D C 0.310 176.650 176.300 0.068 0.000 1.093 121 D CA -0.198 53.849 54.000 0.078 0.000 0.837 121 D CB -0.091 40.774 40.800 0.107 0.000 0.948 121 D HN 0.424 nan 8.370 nan 0.000 0.507 122 S N -1.827 113.914 115.700 0.069 0.000 2.578 122 S HA 0.273 4.743 4.470 -0.000 0.000 0.272 122 S C 0.454 175.089 174.600 0.058 0.000 1.145 122 S CA -0.539 57.694 58.200 0.056 0.000 0.835 122 S CB 1.226 64.459 63.200 0.055 0.000 1.104 122 S HN -0.186 nan 8.310 nan 0.000 0.458 123 V N 1.773 121.715 119.914 0.046 0.000 2.626 123 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 123 V C 2.403 178.525 176.094 0.046 0.000 1.067 123 V CA 2.138 64.465 62.300 0.045 0.000 1.081 123 V CB -1.500 30.343 31.823 0.034 0.000 0.686 123 V HN 0.913 nan 8.190 nan 0.000 0.468 124 E N 0.824 121.050 120.200 0.042 0.000 2.005 124 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 124 E C 2.398 179.024 176.600 0.043 0.000 1.010 124 E CA 1.763 58.186 56.400 0.037 0.000 0.825 124 E CB -0.541 29.179 29.700 0.034 0.000 0.769 124 E HN 0.452 nan 8.360 nan 0.000 0.456 125 S N 0.764 116.497 115.700 0.055 0.000 2.365 125 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 125 S C 2.158 176.808 174.600 0.083 0.000 1.039 125 S CA 1.146 59.385 58.200 0.066 0.000 1.033 125 S CB -0.513 62.746 63.200 0.099 0.000 0.887 125 S HN 0.454 nan 8.310 nan 0.000 0.447 126 A N 1.812 124.691 122.820 0.099 0.000 1.896 126 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 126 A C 2.067 179.706 177.584 0.092 0.000 1.206 126 A CA 1.853 53.959 52.037 0.116 0.000 0.647 126 A CB -0.738 18.319 19.000 0.094 0.000 0.828 126 A HN 0.384 nan 8.150 nan 0.000 0.455 127 E N -0.472 119.766 120.200 0.064 0.000 2.153 127 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 127 E C 1.980 178.609 176.600 0.048 0.000 0.988 127 E CA 1.243 57.674 56.400 0.052 0.000 0.811 127 E CB -0.270 29.453 29.700 0.038 0.000 0.746 127 E HN 0.723 nan 8.360 nan 0.000 0.466 128 K N 0.935 121.359 120.400 0.039 0.000 1.984 128 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 128 K C 1.923 178.540 176.600 0.029 0.000 1.046 128 K CA 1.339 57.640 56.287 0.023 0.000 0.934 128 K CB 0.016 32.518 32.500 0.004 0.000 0.717 128 K HN 0.061 nan 8.250 nan 0.000 0.438 129 E N 0.833 121.046 120.200 0.022 0.000 2.086 129 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 129 E C 2.113 178.664 176.600 -0.082 0.000 1.012 129 E CA 1.832 58.201 56.400 -0.052 0.000 0.812 129 E CB -0.336 29.312 29.700 -0.087 0.000 0.743 129 E HN 0.396 nan 8.360 nan 0.000 0.453 130 I N 1.208 121.794 120.570 0.027 0.000 2.179 130 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 130 I C 2.707 178.964 176.117 0.232 0.000 1.088 130 I CA 0.994 62.411 61.300 0.195 0.000 1.357 130 I CB -0.693 37.397 38.000 0.150 0.000 1.051 130 I HN 0.094 nan 8.210 nan 0.000 0.409 131 A N 1.356 124.251 122.820 0.125 0.000 1.865 131 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 131 A C 2.410 180.039 177.584 0.075 0.000 1.191 131 A CA 1.673 53.763 52.037 0.089 0.000 0.623 131 A CB -1.013 18.016 19.000 0.050 0.000 0.826 131 A HN 0.394 nan 8.150 nan 0.000 0.444 132 L N -1.660 119.597 121.223 0.055 0.000 1.955 132 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 132 L C 2.517 179.365 176.870 -0.037 0.000 1.072 132 L CA 1.927 56.751 54.840 -0.026 0.000 0.755 132 L CB -0.368 41.675 42.059 -0.028 0.000 0.888 132 L HN 0.711 nan 8.230 nan 0.000 0.432 133 W N -1.313 119.834 121.300 -0.255 0.000 2.800 133 W HA 0.100 4.760 4.660 -0.000 0.000 0.249 133 W C 0.292 176.531 176.519 -0.467 0.000 1.294 133 W CA -0.504 56.592 57.345 -0.416 0.000 1.402 133 W CB -0.836 28.225 29.460 -0.664 0.000 1.126 133 W HN -0.120 nan 8.180 nan 0.000 0.652 134 F N -0.360 119.673 119.950 0.137 0.000 2.588 134 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 134 F C 0.693 176.527 175.800 0.055 0.000 1.069 134 F CA -1.665 56.398 58.000 0.106 0.000 0.931 134 F CB 1.082 40.138 39.000 0.094 0.000 1.260 134 F HN -0.575 nan 8.300 nan 0.000 0.465 135 R N 1.998 122.627 120.500 0.215 0.000 2.726 135 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 135 R C -1.904 174.489 176.300 0.155 0.000 1.097 135 R CA -1.728 54.452 56.100 0.133 0.000 1.198 135 R CB -0.268 30.086 30.300 0.090 0.000 1.114 135 R HN 0.221 nan 8.270 nan 0.000 0.550 136 P HA 0.025 nan 4.420 nan 0.000 0.234 136 P C -0.168 177.166 177.300 0.056 0.000 1.175 136 P CA 0.713 63.857 63.100 0.072 0.000 0.801 136 P CB 0.355 32.084 31.700 0.049 0.000 0.891 137 E N 0.614 120.850 120.200 0.061 0.000 2.526 137 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 137 E C 1.042 177.678 176.600 0.060 0.000 1.091 137 E CA 0.615 57.045 56.400 0.050 0.000 0.880 137 E CB -0.444 29.284 29.700 0.045 0.000 0.873 137 E HN 0.582 nan 8.360 nan 0.000 0.527 138 E N 0.352 120.600 120.200 0.080 0.000 2.601 138 E HA 0.117 4.467 4.350 -0.000 0.000 0.219 138 E C 0.222 176.812 176.600 -0.016 0.000 0.964 138 E CA -0.252 56.201 56.400 0.089 0.000 1.050 138 E CB 0.359 30.192 29.700 0.221 0.000 1.068 138 E HN 0.015 nan 8.360 nan 0.000 0.496 139 L N 2.500 123.703 121.223 -0.033 0.000 2.305 139 L HA 0.367 4.706 4.340 -0.000 0.000 0.281 139 L C -0.209 176.642 176.870 -0.031 0.000 1.085 139 L CA -0.551 54.231 54.840 -0.097 0.000 0.813 139 L CB 1.727 43.749 42.059 -0.062 0.000 1.157 139 L HN 0.028 nan 8.230 nan 0.000 0.436 140 V N 3.269 123.180 119.914 -0.005 0.000 2.483 140 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 140 V C 0.071 176.261 176.094 0.161 0.000 1.035 140 V CA -0.803 61.547 62.300 0.083 0.000 0.896 140 V CB 1.945 33.819 31.823 0.085 0.000 0.986 140 V HN 0.639 nan 8.190 nan 0.000 0.447 141 N N 4.201 122.988 118.700 0.145 0.000 2.485 141 N HA 0.473 5.213 4.740 -0.000 0.000 0.243 141 N C -1.196 174.428 175.510 0.191 0.000 0.987 141 N CA -0.283 52.829 53.050 0.105 0.000 0.940 141 N CB 0.432 38.953 38.487 0.056 0.000 1.122 141 N HN 0.650 nan 8.380 nan 0.000 0.509 142 Y N 0.269 120.572 120.300 0.005 0.000 2.609 142 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 142 Y C -0.854 175.066 175.900 0.035 0.000 1.129 142 Y CA -1.479 56.631 58.100 0.017 0.000 1.040 142 Y CB 0.726 39.194 38.460 0.014 0.000 1.310 142 Y HN 0.140 nan 8.280 nan 0.000 0.460 143 K N 1.492 121.868 120.400 -0.040 0.000 2.172 143 K HA 0.557 4.877 4.320 -0.000 0.000 0.276 143 K C 0.011 176.642 176.600 0.051 0.000 1.013 143 K CA -0.369 55.884 56.287 -0.057 0.000 0.913 143 K CB 1.471 33.991 32.500 0.033 0.000 1.055 143 K HN 0.804 nan 8.250 nan 0.000 0.461 144 S N 1.745 117.453 115.700 0.013 0.000 2.596 144 S HA -0.015 4.455 4.470 -0.000 0.000 0.260 144 S C 1.506 176.203 174.600 0.161 0.000 1.336 144 S CA -0.343 57.942 58.200 0.143 0.000 0.993 144 S CB 0.178 63.456 63.200 0.131 0.000 0.923 144 S HN 0.894 nan 8.310 nan 0.000 0.567 145 C N 1.475 120.877 119.300 0.171 0.000 2.453 145 C HA 0.299 4.759 4.460 -0.000 0.000 0.277 145 C C 1.616 176.719 174.990 0.188 0.000 1.262 145 C CA 0.572 59.682 59.018 0.153 0.000 1.718 145 C CB -1.738 26.076 27.740 0.123 0.000 2.031 145 C HN 0.766 nan 8.230 nan 0.000 0.480 146 A N -0.017 122.919 122.820 0.194 0.000 2.827 146 A HA 0.372 4.692 4.320 -0.000 0.000 0.300 146 A C 1.651 179.340 177.584 0.175 0.000 1.237 146 A CA 0.354 52.553 52.037 0.269 0.000 0.964 146 A CB -0.431 18.695 19.000 0.211 0.000 1.143 146 A HN 0.625 nan 8.150 nan 0.000 0.554 147 Q N 0.997 120.877 119.800 0.133 0.000 2.112 147 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 147 Q C 1.257 177.299 176.000 0.070 0.000 0.987 147 Q CA 2.292 58.171 55.803 0.127 0.000 0.858 147 Q CB -0.145 28.647 28.738 0.089 0.000 0.905 147 Q HN 0.626 nan 8.270 nan 0.000 0.420 148 N N -1.265 117.398 118.700 -0.063 0.000 2.280 148 N HA 0.027 4.767 4.740 -0.000 0.000 0.192 148 N C 0.160 175.377 175.510 -0.490 0.000 1.109 148 N CA 0.137 53.030 53.050 -0.262 0.000 0.855 148 N CB 0.065 38.321 38.487 -0.385 0.000 0.974 148 N HN 0.378 nan 8.380 nan 0.000 0.482 149 W N 0.167 121.454 121.300 -0.021 0.000 2.640 149 W HA 0.307 4.967 4.660 -0.000 0.000 0.268 149 W C 1.755 178.200 176.519 -0.123 0.000 1.263 149 W CA -0.206 57.105 57.345 -0.057 0.000 1.344 149 W CB -0.016 29.415 29.460 -0.048 0.000 1.093 149 W HN -0.043 nan 8.180 nan 0.000 0.603 150 I N -1.655 118.889 120.570 -0.044 0.000 2.585 150 I HA -0.068 4.102 4.170 -0.000 0.000 0.254 150 I C -0.145 175.697 176.117 -0.458 0.000 1.129 150 I CA 0.679 61.772 61.300 -0.345 0.000 1.455 150 I CB -0.150 37.506 38.000 -0.573 0.000 1.111 150 I HN -0.224 nan 8.210 nan 0.000 0.433 151 Y N 0.847 121.135 120.300 -0.019 0.000 2.393 151 Y HA 0.359 4.909 4.550 -0.000 0.000 0.341 151 Y C 0.522 176.380 175.900 -0.069 0.000 0.988 151 Y CA -1.574 56.504 58.100 -0.037 0.000 1.078 151 Y CB 0.690 39.135 38.460 -0.026 0.000 1.203 151 Y HN -0.030 nan 8.280 nan 0.000 0.453 152 E N 0.000 120.278 120.200 0.130 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.421 56.400 0.035 0.000 0.976 152 E CB 0.000 29.726 29.700 0.042 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440