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 1bhn_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANSERTFIAI KPDGVQRGLI GEIIKRFEQK GFRLVAMKFM RASEDLLKEH DATA SEQUENCE YIDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIA LWFHPEELVN 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 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 N N 1.328 119.969 118.700 -0.099 0.000 2.515 3 N HA 0.001 4.740 4.740 -0.002 0.000 0.185 3 N C 1.379 176.780 175.510 -0.183 0.000 1.109 3 N CA 1.473 54.382 53.050 -0.235 0.000 0.903 3 N CB 0.108 38.272 38.487 -0.538 0.000 0.969 3 N HN 0.654 nan 8.380 nan 0.000 0.450 4 S N -1.431 114.213 115.700 -0.094 0.000 2.559 4 S HA 0.095 4.564 4.470 -0.002 0.000 0.226 4 S C 0.542 175.132 174.600 -0.015 0.000 1.000 4 S CA -0.536 57.629 58.200 -0.057 0.000 0.948 4 S CB 0.335 63.493 63.200 -0.070 0.000 0.870 4 S HN 0.245 nan 8.310 nan 0.000 0.497 5 E N 2.089 122.290 120.200 0.001 0.000 2.568 5 E HA -0.011 4.337 4.350 -0.002 0.000 0.262 5 E C -0.348 176.263 176.600 0.018 0.000 0.961 5 E CA 0.226 56.636 56.400 0.016 0.000 0.945 5 E CB 0.434 30.153 29.700 0.032 0.000 0.924 5 E HN 0.449 nan 8.360 nan 0.000 0.467 6 R N 2.466 122.972 120.500 0.010 0.000 2.832 6 R HA 0.568 4.906 4.340 -0.002 0.000 0.271 6 R C -0.580 175.727 176.300 0.011 0.000 0.996 6 R CA -0.895 55.206 56.100 0.001 0.000 0.977 6 R CB 2.204 32.495 30.300 -0.015 0.000 1.168 6 R HN 0.444 nan 8.270 nan 0.000 0.482 7 T N 0.515 115.073 114.554 0.006 0.000 2.843 7 T HA 0.480 4.828 4.350 -0.002 0.000 0.302 7 T C -2.010 172.718 174.700 0.046 0.000 1.232 7 T CA -0.618 61.499 62.100 0.029 0.000 1.009 7 T CB 1.170 70.029 68.868 -0.016 0.000 1.254 7 T HN 0.408 nan 8.240 nan 0.000 0.504 8 F N 4.696 124.628 119.950 -0.029 0.000 2.427 8 F HA 0.697 5.222 4.527 -0.002 0.000 0.348 8 F C -1.233 174.535 175.800 -0.053 0.000 1.125 8 F CA -1.199 56.774 58.000 -0.045 0.000 0.989 8 F CB 0.558 39.557 39.000 -0.001 0.000 1.165 8 F HN 0.281 nan 8.300 nan 0.000 0.442 9 I N 6.082 126.160 120.570 -0.820 0.000 2.354 9 I HA 0.620 4.789 4.170 -0.002 0.000 0.292 9 I C -0.351 175.270 176.117 -0.827 0.000 0.989 9 I CA -0.820 60.058 61.300 -0.702 0.000 1.188 9 I CB 0.895 38.636 38.000 -0.431 0.000 1.342 9 I HN 0.763 nan 8.210 nan 0.000 0.457 10 A N 7.711 130.138 122.820 -0.655 0.000 2.375 10 A HA 0.703 5.022 4.320 -0.002 0.000 0.295 10 A C -0.585 176.921 177.584 -0.129 0.000 1.066 10 A CA -0.514 51.295 52.037 -0.379 0.000 0.722 10 A CB 1.044 19.810 19.000 -0.391 0.000 1.206 10 A HN 0.627 nan 8.150 nan 0.000 0.435 11 I N 3.602 124.137 120.570 -0.060 0.000 2.322 11 I HA 0.108 4.277 4.170 -0.002 0.000 0.292 11 I C 0.643 176.787 176.117 0.045 0.000 1.060 11 I CA -0.292 61.020 61.300 0.020 0.000 1.309 11 I CB 0.830 38.856 38.000 0.043 0.000 1.415 11 I HN 0.700 nan 8.210 nan 0.000 0.492 12 K N 7.846 128.292 120.400 0.077 0.000 2.185 12 K HA 0.039 4.358 4.320 -0.002 0.000 0.245 12 K C -1.414 175.232 176.600 0.078 0.000 1.035 12 K CA -0.931 55.406 56.287 0.084 0.000 0.847 12 K CB -0.075 32.535 32.500 0.183 0.000 1.056 12 K HN 0.313 nan 8.250 nan 0.000 0.518 13 P HA -0.162 nan 4.420 nan 0.000 0.223 13 P C 0.320 177.707 177.300 0.144 0.000 1.151 13 P CA 1.323 64.453 63.100 0.051 0.000 0.787 13 P CB -0.002 31.655 31.700 -0.072 0.000 0.788 14 D N -0.294 120.239 120.400 0.222 0.000 2.103 14 D HA -0.106 4.532 4.640 -0.002 0.000 0.199 14 D C 2.298 178.657 176.300 0.099 0.000 0.978 14 D CA 1.398 55.497 54.000 0.164 0.000 0.829 14 D CB -1.417 39.474 40.800 0.150 0.000 0.981 14 D HN 0.097 nan 8.370 nan 0.000 0.464 15 G N 1.548 110.403 108.800 0.092 0.000 2.513 15 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.219 15 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.219 15 G C 1.944 176.863 174.900 0.032 0.000 1.160 15 G CA 2.089 47.215 45.100 0.043 0.000 0.767 15 G HN 0.329 nan 8.290 nan 0.000 0.571 16 V N -0.133 119.824 119.914 0.072 0.000 2.379 16 V HA -0.147 3.972 4.120 -0.002 0.000 0.245 16 V C 2.842 178.978 176.094 0.069 0.000 1.044 16 V CA 1.742 64.096 62.300 0.090 0.000 1.036 16 V CB -0.639 31.291 31.823 0.179 0.000 0.664 16 V HN 0.229 nan 8.190 nan 0.000 0.453 17 Q N 0.878 120.722 119.800 0.074 0.000 2.050 17 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 17 Q C 2.240 178.259 176.000 0.031 0.000 0.980 17 Q CA 1.428 57.266 55.803 0.057 0.000 0.840 17 Q CB -0.348 28.429 28.738 0.066 0.000 0.898 17 Q HN 0.634 nan 8.270 nan 0.000 0.424 18 R N -0.089 120.424 120.500 0.022 0.000 2.340 18 R HA 0.096 4.434 4.340 -0.002 0.000 0.215 18 R C 1.050 177.325 176.300 -0.042 0.000 1.017 18 R CA 0.523 56.621 56.100 -0.004 0.000 1.111 18 R CB -0.221 30.082 30.300 0.005 0.000 1.049 18 R HN 0.366 nan 8.270 nan 0.000 0.490 19 G N 1.119 109.896 108.800 -0.038 0.000 2.168 19 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.263 19 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.263 19 G C 0.706 175.537 174.900 -0.115 0.000 0.977 19 G CA 0.198 45.259 45.100 -0.065 0.000 0.659 19 G HN 0.373 nan 8.290 nan 0.000 0.533 20 L N 0.056 121.188 121.223 -0.151 0.000 2.478 20 L HA 0.157 4.496 4.340 -0.002 0.000 0.223 20 L C 2.833 179.622 176.870 -0.135 0.000 1.140 20 L CA 0.553 55.251 54.840 -0.237 0.000 0.842 20 L CB -0.477 41.409 42.059 -0.289 0.000 0.953 20 L HN 0.418 nan 8.230 nan 0.000 0.452 21 I N 0.429 120.958 120.570 -0.068 0.000 2.072 21 I HA -0.201 3.967 4.170 -0.002 0.000 0.235 21 I C 2.761 178.869 176.117 -0.014 0.000 1.058 21 I CA 1.611 62.899 61.300 -0.020 0.000 1.320 21 I CB -1.330 36.658 38.000 -0.020 0.000 1.047 21 I HN 0.245 nan 8.210 nan 0.000 0.397 22 G N 0.408 109.192 108.800 -0.026 0.000 2.545 22 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.222 22 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.222 22 G C 1.544 176.448 174.900 0.007 0.000 1.126 22 G CA 1.281 46.380 45.100 -0.002 0.000 0.754 22 G HN 0.329 nan 8.290 nan 0.000 0.583 23 E N 0.509 120.685 120.200 -0.040 0.000 2.031 23 E HA -0.033 4.315 4.350 -0.002 0.000 0.193 23 E C 2.545 179.153 176.600 0.014 0.000 0.994 23 E CA 0.660 57.033 56.400 -0.044 0.000 0.800 23 E CB -0.456 29.109 29.700 -0.224 0.000 0.752 23 E HN 0.507 nan 8.360 nan 0.000 0.447 24 I N 0.208 120.783 120.570 0.009 0.000 2.226 24 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 24 I C 2.224 178.467 176.117 0.209 0.000 1.100 24 I CA 0.877 62.240 61.300 0.106 0.000 1.374 24 I CB -0.161 37.900 38.000 0.101 0.000 1.057 24 I HN 0.130 nan 8.210 nan 0.000 0.413 25 I N 0.265 120.947 120.570 0.186 0.000 2.286 25 I HA -0.319 3.849 4.170 -0.002 0.000 0.248 25 I C 2.537 178.785 176.117 0.218 0.000 1.115 25 I CA 1.211 62.678 61.300 0.278 0.000 1.392 25 I CB -0.489 37.673 38.000 0.270 0.000 1.065 25 I HN 0.211 nan 8.210 nan 0.000 0.418 26 K N 1.084 121.560 120.400 0.127 0.000 2.020 26 K HA -0.221 4.097 4.320 -0.002 0.000 0.212 26 K C 2.353 178.967 176.600 0.024 0.000 1.050 26 K CA 1.559 57.892 56.287 0.077 0.000 0.929 26 K CB -0.033 32.495 32.500 0.048 0.000 0.714 26 K HN 0.250 nan 8.250 nan 0.000 0.443 27 R N -0.381 120.106 120.500 -0.020 0.000 2.091 27 R HA -0.157 4.182 4.340 -0.002 0.000 0.238 27 R C 2.367 178.483 176.300 -0.306 0.000 1.136 27 R CA 1.561 57.566 56.100 -0.160 0.000 0.959 27 R CB -0.709 29.475 30.300 -0.193 0.000 0.856 27 R HN 0.250 nan 8.270 nan 0.000 0.437 28 F N 1.642 121.427 119.950 -0.275 0.000 2.113 28 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 28 F C 2.410 178.035 175.800 -0.292 0.000 1.103 28 F CA 1.297 59.000 58.000 -0.494 0.000 1.248 28 F CB -0.269 37.773 39.000 -1.597 0.000 0.999 28 F HN 0.066 nan 8.300 nan 0.000 0.475 29 E N 0.124 120.352 120.200 0.045 0.000 2.208 29 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 29 E C 2.014 178.648 176.600 0.056 0.000 0.988 29 E CA 1.109 57.613 56.400 0.173 0.000 0.828 29 E CB -0.397 29.436 29.700 0.223 0.000 0.763 29 E HN 0.630 nan 8.360 nan 0.000 0.478 30 Q N 1.361 121.147 119.800 -0.023 0.000 2.354 30 Q HA -0.034 4.305 4.340 -0.002 0.000 0.203 30 Q C 1.817 177.737 176.000 -0.134 0.000 0.933 30 Q CA 0.704 56.472 55.803 -0.058 0.000 0.901 30 Q CB -0.229 28.476 28.738 -0.055 0.000 1.007 30 Q HN 0.007 nan 8.270 nan 0.000 0.495 31 K N 0.895 121.173 120.400 -0.204 0.000 2.442 31 K HA -0.118 4.200 4.320 -0.002 0.000 0.200 31 K C 0.991 177.317 176.600 -0.456 0.000 1.045 31 K CA 1.279 57.347 56.287 -0.365 0.000 0.937 31 K CB -0.470 31.744 32.500 -0.478 0.000 0.757 31 K HN 0.539 nan 8.250 nan 0.000 0.474 32 G N -1.132 107.501 108.800 -0.278 0.000 2.175 32 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.244 32 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.244 32 G C -0.044 174.796 174.900 -0.100 0.000 0.982 32 G CA 0.078 45.043 45.100 -0.225 0.000 0.641 32 G HN 0.175 nan 8.290 nan 0.000 0.527 33 F N 0.729 120.745 119.950 0.109 0.000 2.444 33 F HA 0.584 5.109 4.527 -0.002 0.000 0.331 33 F C 1.313 177.369 175.800 0.426 0.000 1.167 33 F CA -0.485 57.672 58.000 0.262 0.000 1.262 33 F CB 0.579 39.732 39.000 0.256 0.000 1.196 33 F HN -0.009 nan 8.300 nan 0.000 0.583 34 R N 2.325 123.197 120.500 0.621 0.000 2.265 34 R HA 0.346 4.684 4.340 -0.002 0.000 0.328 34 R C -0.946 175.476 176.300 0.203 0.000 0.969 34 R CA -0.708 55.601 56.100 0.348 0.000 0.832 34 R CB 0.725 31.065 30.300 0.067 0.000 1.139 34 R HN 0.644 nan 8.270 nan 0.000 0.457 35 L N 6.076 127.301 121.223 0.003 0.000 2.407 35 L HA 0.056 4.395 4.340 -0.002 0.000 0.282 35 L C 0.784 177.491 176.870 -0.271 0.000 1.110 35 L CA -0.111 54.307 54.840 -0.702 0.000 0.863 35 L CB 1.160 42.936 42.059 -0.472 0.000 1.207 35 L HN 0.652 nan 8.230 nan 0.000 0.454 36 V N 5.192 124.884 119.914 -0.369 0.000 2.379 36 V HA 0.127 4.246 4.120 -0.002 0.000 0.243 36 V C 0.860 176.806 176.094 -0.247 0.000 1.035 36 V CA 1.320 63.509 62.300 -0.185 0.000 1.035 36 V CB 0.062 31.776 31.823 -0.182 0.000 0.673 36 V HN 0.849 nan 8.190 nan 0.000 0.457 37 A N -0.119 122.427 122.820 -0.458 0.000 2.606 37 A HA 0.877 5.195 4.320 -0.002 0.000 0.293 37 A C -0.941 176.383 177.584 -0.435 0.000 1.082 37 A CA -0.384 51.366 52.037 -0.479 0.000 0.685 37 A CB 2.126 20.525 19.000 -1.000 0.000 1.284 37 A HN 0.297 nan 8.150 nan 0.000 0.408 38 M N 1.293 120.841 119.600 -0.087 0.000 2.523 38 M HA 0.629 5.108 4.480 -0.002 0.000 0.287 38 M C -2.397 174.086 176.300 0.304 0.000 1.160 38 M CA -0.499 54.889 55.300 0.147 0.000 0.902 38 M CB 2.129 34.715 32.600 -0.023 0.000 1.752 38 M HN 0.978 nan 8.290 nan 0.000 0.504 39 K N 2.251 122.856 120.400 0.340 0.000 2.562 39 K HA 0.512 4.830 4.320 -0.002 0.000 0.267 39 K C -2.403 174.345 176.600 0.247 0.000 0.938 39 K CA -0.784 55.647 56.287 0.240 0.000 0.840 39 K CB 2.114 34.702 32.500 0.147 0.000 1.390 39 K HN 0.566 nan 8.250 nan 0.000 0.428 40 F N 5.354 125.337 119.950 0.055 0.000 2.410 40 F HA 0.600 5.126 4.527 -0.002 0.000 0.349 40 F C -0.384 175.437 175.800 0.036 0.000 1.117 40 F CA -0.421 57.604 58.000 0.041 0.000 1.104 40 F CB 0.989 40.006 39.000 0.028 0.000 1.122 40 F HN 0.774 nan 8.300 nan 0.000 0.483 41 M N 4.266 123.568 119.600 -0.497 0.000 3.196 41 M HA 0.418 4.896 4.480 -0.002 0.000 0.279 41 M C -1.797 174.284 176.300 -0.364 0.000 1.173 41 M CA -1.107 53.945 55.300 -0.412 0.000 0.820 41 M CB 2.030 34.549 32.600 -0.134 0.000 1.621 41 M HN 0.505 nan 8.290 nan 0.000 0.521 42 R N 0.979 121.338 120.500 -0.235 0.000 2.312 42 R HA 0.794 5.133 4.340 -0.002 0.000 0.311 42 R C -0.801 175.476 176.300 -0.038 0.000 1.004 42 R CA -0.044 55.952 56.100 -0.173 0.000 0.902 42 R CB 1.666 31.856 30.300 -0.184 0.000 1.073 42 R HN 0.802 nan 8.270 nan 0.000 0.457 43 A N 2.980 125.824 122.820 0.040 0.000 2.331 43 A HA 0.292 4.611 4.320 -0.002 0.000 0.283 43 A C -0.074 177.628 177.584 0.198 0.000 1.142 43 A CA -0.479 51.607 52.037 0.081 0.000 0.812 43 A CB 0.656 19.718 19.000 0.103 0.000 1.074 43 A HN 0.886 nan 8.150 nan 0.000 0.497 44 S N 1.791 117.481 115.700 -0.017 0.000 2.585 44 S HA 0.141 4.610 4.470 -0.002 0.000 0.273 44 S C 0.604 175.016 174.600 -0.312 0.000 1.339 44 S CA 0.100 58.194 58.200 -0.177 0.000 1.028 44 S CB 0.601 63.700 63.200 -0.168 0.000 0.906 44 S HN 0.712 nan 8.310 nan 0.000 0.528 45 E N 1.110 120.993 120.200 -0.527 0.000 2.118 45 E HA -0.198 4.150 4.350 -0.002 0.000 0.195 45 E C 1.149 177.637 176.600 -0.187 0.000 0.992 45 E CA 1.373 57.561 56.400 -0.353 0.000 0.804 45 E CB -0.158 29.341 29.700 -0.334 0.000 0.741 45 E HN 0.664 nan 8.360 nan 0.000 0.458 46 D N 0.883 121.176 120.400 -0.178 0.000 2.156 46 D HA -0.192 4.446 4.640 -0.002 0.000 0.190 46 D C 2.001 178.224 176.300 -0.127 0.000 0.998 46 D CA 0.908 54.833 54.000 -0.126 0.000 0.842 46 D CB -0.463 40.261 40.800 -0.126 0.000 0.974 46 D HN 0.036 nan 8.370 nan 0.000 0.447 47 L N 1.252 122.355 121.223 -0.200 0.000 1.987 47 L HA -0.253 4.085 4.340 -0.002 0.000 0.230 47 L C 2.337 179.085 176.870 -0.203 0.000 1.089 47 L CA 1.743 56.404 54.840 -0.298 0.000 0.802 47 L CB -1.296 40.489 42.059 -0.458 0.000 0.905 47 L HN 0.101 nan 8.230 nan 0.000 0.441 48 L N 0.222 121.367 121.223 -0.130 0.000 2.021 48 L HA -0.263 4.076 4.340 -0.002 0.000 0.215 48 L C 2.736 179.726 176.870 0.200 0.000 1.074 48 L CA 2.623 57.501 54.840 0.064 0.000 0.760 48 L CB -1.500 40.592 42.059 0.055 0.000 0.889 48 L HN 0.634 nan 8.230 nan 0.000 0.433 49 K N -1.207 119.257 120.400 0.107 0.000 2.288 49 K HA -0.121 4.197 4.320 -0.002 0.000 0.201 49 K C 1.671 178.433 176.600 0.271 0.000 1.048 49 K CA 0.964 57.413 56.287 0.270 0.000 0.956 49 K CB -0.233 32.467 32.500 0.333 0.000 0.746 49 K HN 0.370 nan 8.250 nan 0.000 0.461 50 E N 0.620 120.883 120.200 0.106 0.000 2.285 50 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 50 E C 1.834 178.445 176.600 0.018 0.000 0.997 50 E CA 0.537 56.959 56.400 0.037 0.000 0.845 50 E CB -0.018 29.645 29.700 -0.063 0.000 0.782 50 E HN 0.535 nan 8.360 nan 0.000 0.491 51 H N -0.647 118.377 119.070 -0.076 0.000 2.276 51 H HA -0.135 4.419 4.556 -0.002 0.000 0.301 51 H C 0.779 176.026 175.328 -0.136 0.000 1.073 51 H CA 1.560 57.502 56.048 -0.178 0.000 1.311 51 H CB 0.049 29.653 29.762 -0.263 0.000 1.379 51 H HN 0.058 nan 8.280 nan 0.000 0.494 52 Y N 0.158 120.703 120.300 0.409 0.000 2.596 52 Y HA 0.095 4.643 4.550 -0.003 0.000 0.316 52 Y C 1.693 177.802 175.900 0.349 0.000 1.156 52 Y CA -0.120 58.234 58.100 0.423 0.000 1.300 52 Y CB -0.401 38.359 38.460 0.500 0.000 1.130 52 Y HN 0.352 nan 8.280 nan 0.000 0.518 53 I N 0.335 121.087 120.570 0.303 0.000 2.315 53 I HA -0.342 3.827 4.170 -0.002 0.000 0.251 53 I C 0.992 177.128 176.117 0.032 0.000 1.125 53 I CA 1.979 63.367 61.300 0.147 0.000 1.392 53 I CB 0.102 38.137 38.000 0.058 0.000 1.065 53 I HN 0.168 nan 8.210 nan 0.000 0.424 54 D N -0.085 120.360 120.400 0.074 0.000 2.349 54 D HA -0.044 4.595 4.640 -0.002 0.000 0.224 54 D C 1.537 177.844 176.300 0.012 0.000 1.029 54 D CA 0.286 54.304 54.000 0.030 0.000 0.879 54 D CB 0.194 41.034 40.800 0.066 0.000 0.906 54 D HN 0.248 nan 8.370 nan 0.000 0.528 55 L N 0.261 121.493 121.223 0.015 0.000 2.642 55 L HA 0.156 4.495 4.340 -0.002 0.000 0.233 55 L C 1.841 178.455 176.870 -0.426 0.000 1.077 55 L CA 0.499 55.318 54.840 -0.035 0.000 0.879 55 L CB -0.277 41.946 42.059 0.273 0.000 1.151 55 L HN -0.142 nan 8.230 nan 0.000 0.495 56 K N 0.892 120.822 120.400 -0.783 0.000 2.527 56 K HA -0.302 4.016 4.320 -0.002 0.000 0.207 56 K C 1.151 177.122 176.600 -1.048 0.000 0.978 56 K CA 2.582 58.019 56.287 -1.415 0.000 0.892 56 K CB -0.167 31.945 32.500 -0.648 0.000 1.104 56 K HN 0.475 nan 8.250 nan 0.000 0.508 57 D N -0.161 119.926 120.400 -0.522 0.000 2.214 57 D HA -0.055 4.583 4.640 -0.002 0.000 0.217 57 D C 0.432 176.584 176.300 -0.246 0.000 0.973 57 D CA 0.066 53.881 54.000 -0.309 0.000 0.880 57 D CB -0.221 40.465 40.800 -0.189 0.000 1.031 57 D HN 0.117 nan 8.370 nan 0.000 0.468 58 R N 2.447 122.789 120.500 -0.263 0.000 2.730 58 R HA -0.066 4.273 4.340 -0.002 0.000 0.327 58 R C -1.457 174.570 176.300 -0.455 0.000 0.825 58 R CA -0.344 55.571 56.100 -0.309 0.000 1.130 58 R CB -0.090 30.003 30.300 -0.345 0.000 0.883 58 R HN 0.112 nan 8.270 nan 0.000 0.407 59 P HA -0.315 nan 4.420 nan 0.000 0.224 59 P C 1.105 178.362 177.300 -0.072 0.000 1.031 59 P CA 2.038 65.100 63.100 -0.063 0.000 1.031 59 P CB -0.476 31.266 31.700 0.070 0.000 0.742 60 F N -2.244 117.751 119.950 0.076 0.000 2.147 60 F HA -0.215 4.310 4.527 -0.002 0.000 0.301 60 F C 2.139 177.986 175.800 0.079 0.000 1.084 60 F CA 0.658 58.693 58.000 0.059 0.000 1.268 60 F CB -2.217 36.799 39.000 0.027 0.000 1.009 60 F HN -0.127 nan 8.300 nan 0.000 0.486 61 F N 1.918 121.578 119.950 -0.484 0.000 2.474 61 F HA -0.488 4.038 4.527 -0.003 0.000 0.289 61 F C 2.578 178.321 175.800 -0.095 0.000 1.218 61 F CA 2.489 60.322 58.000 -0.278 0.000 1.385 61 F CB -1.357 37.493 39.000 -0.250 0.000 0.850 61 F HN 0.143 nan 8.300 nan 0.000 0.566 62 A N -0.308 122.493 122.820 -0.031 0.000 2.042 62 A HA -0.133 4.186 4.320 -0.002 0.000 0.222 62 A C 2.376 179.891 177.584 -0.115 0.000 1.167 62 A CA 2.068 54.013 52.037 -0.153 0.000 0.649 62 A CB -1.785 17.211 19.000 -0.007 0.000 0.809 62 A HN 0.768 nan 8.150 nan 0.000 0.457 63 G N -0.449 108.339 108.800 -0.020 0.000 2.403 63 G HA2 -0.003 3.955 3.960 -0.002 0.000 0.216 63 G HA3 -0.003 3.955 3.960 -0.002 0.000 0.216 63 G C 1.428 176.372 174.900 0.073 0.000 1.154 63 G CA 0.984 46.112 45.100 0.046 0.000 0.784 63 G HN 0.576 nan 8.290 nan 0.000 0.538 64 L N 1.089 122.328 121.223 0.026 0.000 2.017 64 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 64 L C 2.767 179.575 176.870 -0.103 0.000 1.073 64 L CA 1.718 56.569 54.840 0.019 0.000 0.745 64 L CB -0.662 41.410 42.059 0.021 0.000 0.894 64 L HN 0.058 nan 8.230 nan 0.000 0.432 65 V N 0.188 119.927 119.914 -0.293 0.000 2.358 65 V HA -0.240 3.878 4.120 -0.002 0.000 0.246 65 V C 2.716 178.757 176.094 -0.089 0.000 1.047 65 V CA 1.945 64.084 62.300 -0.267 0.000 1.035 65 V CB -0.990 30.570 31.823 -0.438 0.000 0.658 65 V HN 0.523 nan 8.190 nan 0.000 0.452 66 K N -0.143 120.229 120.400 -0.045 0.000 2.074 66 K HA -0.275 4.044 4.320 -0.002 0.000 0.209 66 K C 2.289 178.938 176.600 0.083 0.000 1.048 66 K CA 2.453 58.765 56.287 0.041 0.000 0.926 66 K CB -0.388 32.142 32.500 0.051 0.000 0.713 66 K HN 0.621 nan 8.250 nan 0.000 0.444 67 Y N 0.627 120.923 120.300 -0.006 0.000 2.263 67 Y HA -0.100 4.449 4.550 -0.002 0.000 0.292 67 Y C 1.965 177.881 175.900 0.028 0.000 1.130 67 Y CA 1.302 59.406 58.100 0.007 0.000 1.179 67 Y CB -0.138 38.322 38.460 0.001 0.000 0.998 67 Y HN -0.025 nan 8.280 nan 0.000 0.532 68 M N -0.408 118.952 119.600 -0.401 0.000 2.549 68 M HA -0.151 4.328 4.480 -0.002 0.000 0.260 68 M C 1.523 177.713 176.300 -0.183 0.000 1.076 68 M CA 1.524 56.593 55.300 -0.385 0.000 1.090 68 M CB -1.301 31.240 32.600 -0.099 0.000 1.418 68 M HN 0.518 nan 8.290 nan 0.000 0.486 69 H N 0.234 119.185 119.070 -0.200 0.000 2.520 69 H HA 0.055 4.610 4.556 -0.003 0.000 0.279 69 H C 1.918 177.184 175.328 -0.102 0.000 0.990 69 H CA 1.429 57.403 56.048 -0.123 0.000 1.288 69 H CB 0.387 30.094 29.762 -0.091 0.000 1.446 69 H HN 0.304 nan 8.280 nan 0.000 0.538 70 S N -1.203 114.390 115.700 -0.180 0.000 2.419 70 S HA 0.071 4.540 4.470 -0.002 0.000 0.233 70 S C 1.275 175.774 174.600 -0.169 0.000 1.016 70 S CA 0.575 58.686 58.200 -0.148 0.000 0.974 70 S CB 0.033 63.226 63.200 -0.012 0.000 0.786 70 S HN 0.530 nan 8.310 nan 0.000 0.492 71 G N 0.647 109.331 108.800 -0.194 0.000 2.727 71 G HA2 0.613 4.572 3.960 -0.002 0.000 0.289 71 G HA3 0.613 4.572 3.960 -0.002 0.000 0.289 71 G C -3.451 171.340 174.900 -0.182 0.000 1.418 71 G CA -1.742 43.267 45.100 -0.151 0.000 0.818 71 G HN -0.046 nan 8.290 nan 0.000 0.486 72 P HA 0.451 nan 4.420 nan 0.000 0.274 72 P C -0.156 177.046 177.300 -0.163 0.000 1.260 72 P CA -0.194 62.709 63.100 -0.327 0.000 0.793 72 P CB 1.158 32.479 31.700 -0.631 0.000 1.048 73 V N -3.798 116.014 119.914 -0.170 0.000 3.253 73 V HA 0.551 4.670 4.120 -0.002 0.000 0.300 73 V C -1.040 175.135 176.094 0.136 0.000 1.398 73 V CA -0.986 61.329 62.300 0.026 0.000 1.067 73 V CB 1.776 33.608 31.823 0.014 0.000 1.102 73 V HN 0.129 nan 8.190 nan 0.000 0.455 74 V N 1.321 121.322 119.914 0.145 0.000 2.384 74 V HA 0.863 4.982 4.120 -0.002 0.000 0.287 74 V C 0.493 176.631 176.094 0.073 0.000 1.020 74 V CA 0.262 62.673 62.300 0.184 0.000 0.850 74 V CB 1.151 33.066 31.823 0.154 0.000 0.987 74 V HN 1.443 nan 8.190 nan 0.000 0.436 75 A N 6.911 129.814 122.820 0.138 0.000 2.317 75 A HA 1.003 5.322 4.320 -0.002 0.000 0.327 75 A C -0.527 177.207 177.584 0.250 0.000 1.178 75 A CA -0.533 51.585 52.037 0.134 0.000 0.817 75 A CB 1.138 20.307 19.000 0.282 0.000 1.189 75 A HN 0.828 nan 8.150 nan 0.000 0.489 76 M N 1.198 120.805 119.600 0.013 0.000 2.716 76 M HA 0.646 5.124 4.480 -0.002 0.000 0.278 76 M C -1.005 175.078 176.300 -0.361 0.000 1.281 76 M CA -0.938 54.262 55.300 -0.167 0.000 0.814 76 M CB 2.362 34.787 32.600 -0.291 0.000 1.719 76 M HN 0.706 nan 8.290 nan 0.000 0.457 77 V N 0.199 119.736 119.914 -0.628 0.000 2.623 77 V HA 0.648 4.766 4.120 -0.002 0.000 0.304 77 V C -2.543 173.150 176.094 -0.667 0.000 1.054 77 V CA -0.171 61.819 62.300 -0.517 0.000 0.882 77 V CB 1.460 33.080 31.823 -0.338 0.000 1.002 77 V HN 0.861 nan 8.190 nan 0.000 0.424 78 W N 3.742 124.898 121.300 -0.240 0.000 2.469 78 W HA 0.649 5.308 4.660 -0.002 0.000 0.320 78 W C 0.177 176.601 176.519 -0.159 0.000 1.086 78 W CA -0.261 56.959 57.345 -0.209 0.000 1.211 78 W CB 1.482 30.725 29.460 -0.363 0.000 1.298 78 W HN 0.748 nan 8.180 nan 0.000 0.525 79 E N 2.716 122.993 120.200 0.128 0.000 2.145 79 E HA 0.689 5.038 4.350 -0.002 0.000 0.270 79 E C -0.076 176.662 176.600 0.230 0.000 0.906 79 E CA -0.412 56.051 56.400 0.104 0.000 0.761 79 E CB 1.015 30.737 29.700 0.036 0.000 1.116 79 E HN 0.651 nan 8.360 nan 0.000 0.408 80 G N 2.637 111.558 108.800 0.201 0.000 2.356 80 G HA2 0.196 4.155 3.960 -0.002 0.000 0.294 80 G HA3 0.196 4.155 3.960 -0.002 0.000 0.294 80 G C -1.492 173.598 174.900 0.317 0.000 1.423 80 G CA -1.043 44.287 45.100 0.384 0.000 0.806 80 G HN 0.503 nan 8.290 nan 0.000 0.527 81 L N 1.786 123.233 121.223 0.372 0.000 2.737 81 L HA 0.187 4.526 4.340 -0.002 0.000 0.275 81 L C 1.277 178.319 176.870 0.287 0.000 1.179 81 L CA 0.898 55.900 54.840 0.270 0.000 0.970 81 L CB -1.441 40.821 42.059 0.340 0.000 1.268 81 L HN 0.755 nan 8.230 nan 0.000 0.485 82 N N 2.259 121.062 118.700 0.171 0.000 2.714 82 N HA -0.214 4.524 4.740 -0.002 0.000 0.250 82 N C 1.174 176.775 175.510 0.151 0.000 1.117 82 N CA 0.785 53.921 53.050 0.143 0.000 0.719 82 N CB -0.722 37.849 38.487 0.140 0.000 1.081 82 N HN 0.611 nan 8.380 nan 0.000 0.557 83 V N -1.325 118.656 119.914 0.111 0.000 2.370 83 V HA -0.303 3.816 4.120 -0.002 0.000 0.252 83 V C 2.398 178.442 176.094 -0.082 0.000 1.068 83 V CA 2.339 64.545 62.300 -0.156 0.000 1.061 83 V CB -0.751 30.899 31.823 -0.289 0.000 0.656 83 V HN 0.222 nan 8.190 nan 0.000 0.455 84 V N -0.035 119.871 119.914 -0.013 0.000 2.252 84 V HA -0.345 3.774 4.120 -0.002 0.000 0.249 84 V C 2.564 178.671 176.094 0.021 0.000 1.056 84 V CA 2.737 65.039 62.300 0.003 0.000 1.022 84 V CB -0.761 31.076 31.823 0.024 0.000 0.641 84 V HN 0.551 nan 8.190 nan 0.000 0.445 85 K N -0.707 119.718 120.400 0.042 0.000 2.076 85 K HA -0.122 4.196 4.320 -0.002 0.000 0.204 85 K C 2.288 178.923 176.600 0.058 0.000 1.051 85 K CA 1.609 57.925 56.287 0.048 0.000 0.949 85 K CB -0.232 32.302 32.500 0.056 0.000 0.726 85 K HN 0.517 nan 8.250 nan 0.000 0.443 86 T N -0.003 114.607 114.554 0.094 0.000 2.652 86 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 86 T C 1.779 176.538 174.700 0.097 0.000 1.039 86 T CA 1.605 63.786 62.100 0.135 0.000 1.153 86 T CB -0.643 68.408 68.868 0.306 0.000 0.863 86 T HN 0.486 nan 8.240 nan 0.000 0.428 87 G N 1.069 109.911 108.800 0.071 0.000 2.470 87 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.220 87 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.220 87 G C 1.711 176.638 174.900 0.044 0.000 1.121 87 G CA 0.186 45.324 45.100 0.063 0.000 0.766 87 G HN 0.331 nan 8.290 nan 0.000 0.553 88 R N -0.225 120.293 120.500 0.029 0.000 2.090 88 R HA 0.008 4.347 4.340 -0.002 0.000 0.228 88 R C 2.640 178.947 176.300 0.012 0.000 1.110 88 R CA 0.916 57.026 56.100 0.017 0.000 0.973 88 R CB -0.450 29.863 30.300 0.020 0.000 0.869 88 R HN 0.365 nan 8.270 nan 0.000 0.440 89 V N 1.495 121.416 119.914 0.011 0.000 2.270 89 V HA -0.255 3.863 4.120 -0.002 0.000 0.245 89 V C 2.426 178.505 176.094 -0.026 0.000 1.043 89 V CA 1.660 63.959 62.300 -0.002 0.000 1.014 89 V CB -0.430 31.396 31.823 0.005 0.000 0.645 89 V HN 0.302 nan 8.190 nan 0.000 0.447 90 M N -0.824 118.746 119.600 -0.050 0.000 2.255 90 M HA -0.238 4.240 4.480 -0.002 0.000 0.259 90 M C 1.918 178.164 176.300 -0.090 0.000 1.071 90 M CA 1.741 56.966 55.300 -0.125 0.000 1.074 90 M CB -0.489 31.923 32.600 -0.314 0.000 1.384 90 M HN 0.275 nan 8.290 nan 0.000 0.415 91 L N -1.019 120.187 121.223 -0.027 0.000 2.354 91 L HA 0.319 4.657 4.340 -0.002 0.000 0.212 91 L C 1.140 178.017 176.870 0.012 0.000 1.091 91 L CA 0.959 55.807 54.840 0.013 0.000 0.828 91 L CB -0.253 41.827 42.059 0.035 0.000 0.973 91 L HN 0.440 nan 8.230 nan 0.000 0.461 92 G N -0.592 108.208 108.800 0.001 0.000 2.603 92 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.686 92 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.686 92 G C -0.769 174.139 174.900 0.014 0.000 1.286 92 G CA -1.024 44.077 45.100 0.001 0.000 0.871 92 G HN -0.077 nan 8.290 nan 0.000 0.568 93 E N -0.191 120.017 120.200 0.013 0.000 2.392 93 E HA 0.350 4.699 4.350 -0.002 0.000 0.264 93 E C 1.691 178.309 176.600 0.030 0.000 1.024 93 E CA 0.440 56.852 56.400 0.021 0.000 0.903 93 E CB 1.139 30.847 29.700 0.013 0.000 0.963 93 E HN 0.699 nan 8.360 nan 0.000 0.432 94 T N 2.496 117.076 114.554 0.044 0.000 2.737 94 T HA -0.234 4.115 4.350 -0.002 0.000 0.269 94 T C 0.801 175.520 174.700 0.033 0.000 1.040 94 T CA 1.356 63.491 62.100 0.057 0.000 1.142 94 T CB -0.100 68.817 68.868 0.081 0.000 0.861 94 T HN 0.252 nan 8.240 nan 0.000 0.456 95 N N 1.474 120.182 118.700 0.014 0.000 2.439 95 N HA 0.207 4.946 4.740 -0.002 0.000 0.243 95 N C -1.887 173.623 175.510 -0.000 0.000 1.088 95 N CA -2.319 50.728 53.050 -0.005 0.000 0.940 95 N CB 1.508 39.989 38.487 -0.011 0.000 1.180 95 N HN 0.170 nan 8.380 nan 0.000 0.505 96 P HA -0.217 nan 4.420 nan 0.000 0.218 96 P C 0.686 177.982 177.300 -0.007 0.000 1.150 96 P CA 1.309 64.411 63.100 0.004 0.000 0.841 96 P CB 0.103 31.812 31.700 0.015 0.000 0.784 97 A N -0.689 122.125 122.820 -0.011 0.000 2.225 97 A HA -0.151 4.168 4.320 -0.002 0.000 0.215 97 A C 1.412 178.989 177.584 -0.012 0.000 1.164 97 A CA 1.670 53.698 52.037 -0.014 0.000 0.710 97 A CB -0.841 18.150 19.000 -0.014 0.000 0.780 97 A HN 0.193 nan 8.150 nan 0.000 0.473 98 D N -1.208 119.187 120.400 -0.009 0.000 2.500 98 D HA 0.110 4.749 4.640 -0.002 0.000 0.218 98 D C -0.063 176.231 176.300 -0.010 0.000 1.140 98 D CA 0.067 54.062 54.000 -0.008 0.000 0.830 98 D CB -0.002 40.796 40.800 -0.003 0.000 1.055 98 D HN 0.157 nan 8.370 nan 0.000 0.512 99 S N 2.206 117.899 115.700 -0.011 0.000 2.533 99 S HA 0.096 4.564 4.470 -0.002 0.000 0.282 99 S C 0.793 175.374 174.600 -0.031 0.000 1.304 99 S CA -0.197 57.993 58.200 -0.017 0.000 1.063 99 S CB 1.161 64.351 63.200 -0.017 0.000 0.881 99 S HN 0.008 nan 8.310 nan 0.000 0.493 100 K N 2.969 123.348 120.400 -0.035 0.000 2.155 100 K HA 0.435 4.753 4.320 -0.002 0.000 0.237 100 K C -2.635 173.924 176.600 -0.068 0.000 1.040 100 K CA -2.332 53.927 56.287 -0.047 0.000 0.912 100 K CB -0.724 31.751 32.500 -0.042 0.000 1.137 100 K HN 0.251 nan 8.250 nan 0.000 0.498 101 P HA 0.171 nan 4.420 nan 0.000 0.281 101 P C 0.516 177.756 177.300 -0.100 0.000 1.249 101 P CA 0.169 63.207 63.100 -0.103 0.000 0.810 101 P CB 0.682 32.322 31.700 -0.101 0.000 1.008 102 G N 0.503 109.225 108.800 -0.130 0.000 2.232 102 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.226 102 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.226 102 G C 0.246 175.079 174.900 -0.110 0.000 0.996 102 G CA 0.329 45.361 45.100 -0.113 0.000 0.626 102 G HN 0.879 nan 8.290 nan 0.000 0.509 103 T N -0.655 113.835 114.554 -0.107 0.000 2.875 103 T HA 0.705 5.054 4.350 -0.002 0.000 0.284 103 T C 1.780 176.441 174.700 -0.066 0.000 0.995 103 T CA -0.079 61.974 62.100 -0.078 0.000 1.060 103 T CB 1.706 70.542 68.868 -0.054 0.000 0.967 103 T HN 0.399 nan 8.240 nan 0.000 0.476 104 I N 1.490 122.066 120.570 0.010 0.000 2.253 104 I HA -0.389 3.779 4.170 -0.002 0.000 0.234 104 I C 2.923 179.122 176.117 0.137 0.000 0.978 104 I CA 2.030 63.413 61.300 0.138 0.000 1.271 104 I CB -0.430 37.671 38.000 0.169 0.000 0.978 104 I HN 0.719 nan 8.210 nan 0.000 0.394 105 R N 0.486 121.030 120.500 0.073 0.000 2.090 105 R HA -0.029 4.309 4.340 -0.002 0.000 0.228 105 R C 2.485 178.780 176.300 -0.008 0.000 1.110 105 R CA 1.151 57.288 56.100 0.063 0.000 0.973 105 R CB -0.834 29.499 30.300 0.056 0.000 0.869 105 R HN 0.555 nan 8.270 nan 0.000 0.440 106 G N 1.887 110.654 108.800 -0.056 0.000 2.529 106 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.219 106 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.219 106 G C 0.719 175.520 174.900 -0.164 0.000 1.177 106 G CA 1.666 46.709 45.100 -0.095 0.000 0.773 106 G HN 0.242 nan 8.290 nan 0.000 0.573 107 D N 0.586 120.798 120.400 -0.313 0.000 2.084 107 D HA -0.035 4.603 4.640 -0.002 0.000 0.196 107 D C 2.109 178.034 176.300 -0.625 0.000 0.985 107 D CA 0.859 54.494 54.000 -0.608 0.000 0.826 107 D CB -0.507 39.650 40.800 -1.072 0.000 0.978 107 D HN 0.478 nan 8.370 nan 0.000 0.456 108 F N 0.245 120.194 119.950 -0.001 0.000 2.776 108 F HA 0.227 4.753 4.527 -0.002 0.000 0.300 108 F C 1.053 176.857 175.800 0.007 0.000 1.116 108 F CA -0.558 57.445 58.000 0.006 0.000 1.375 108 F CB -0.215 38.792 39.000 0.013 0.000 1.109 108 F HN 0.025 nan 8.300 nan 0.000 0.585 109 C N -1.904 117.465 119.300 0.115 0.000 3.306 109 C HA 0.588 5.047 4.460 -0.002 0.000 0.335 109 C C 0.621 175.632 174.990 0.035 0.000 1.382 109 C CA -1.315 57.755 59.018 0.088 0.000 1.254 109 C CB 0.726 28.525 27.740 0.099 0.000 1.555 109 C HN 0.256 nan 8.230 nan 0.000 0.463 110 I N 0.149 120.732 120.570 0.023 0.000 3.883 110 I HA 0.190 4.359 4.170 -0.002 0.000 0.305 110 I C 0.842 176.953 176.117 -0.010 0.000 1.247 110 I CA 0.513 61.815 61.300 0.002 0.000 1.350 110 I CB 0.066 38.067 38.000 0.001 0.000 1.194 110 I HN 0.768 nan 8.210 nan 0.000 0.441 111 Q N 0.976 120.765 119.800 -0.018 0.000 2.345 111 Q HA 0.274 4.612 4.340 -0.002 0.000 0.268 111 Q C 0.785 176.754 176.000 -0.052 0.000 1.054 111 Q CA -0.323 55.456 55.803 -0.040 0.000 0.835 111 Q CB 2.983 31.691 28.738 -0.051 0.000 1.339 111 Q HN 0.047 nan 8.270 nan 0.000 0.447 112 V N 2.441 122.314 119.914 -0.068 0.000 2.392 112 V HA -0.199 3.920 4.120 -0.002 0.000 0.249 112 V C 1.839 177.870 176.094 -0.104 0.000 1.059 112 V CA 2.226 64.478 62.300 -0.080 0.000 1.051 112 V CB -1.109 30.633 31.823 -0.135 0.000 0.658 112 V HN 0.974 nan 8.190 nan 0.000 0.455 113 G N 0.141 108.852 108.800 -0.149 0.000 2.432 113 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 113 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 113 G C 1.652 176.415 174.900 -0.229 0.000 1.135 113 G CA 0.295 45.274 45.100 -0.202 0.000 0.767 113 G HN 0.408 nan 8.290 nan 0.000 0.550 114 R N 1.008 121.412 120.500 -0.160 0.000 2.297 114 R HA -0.008 4.331 4.340 -0.002 0.000 0.197 114 R C 1.273 177.578 176.300 0.008 0.000 0.943 114 R CA 0.505 56.537 56.100 -0.112 0.000 1.038 114 R CB -0.687 29.543 30.300 -0.117 0.000 0.957 114 R HN 0.620 nan 8.270 nan 0.000 0.484 115 N N 2.936 121.654 118.700 0.032 0.000 3.089 115 N HA -0.188 4.550 4.740 -0.002 0.000 0.211 115 N C 1.327 176.912 175.510 0.124 0.000 1.956 115 N CA 0.738 53.837 53.050 0.081 0.000 1.027 115 N CB -1.340 37.193 38.487 0.077 0.000 1.511 115 N HN 0.499 nan 8.380 nan 0.000 0.529 116 I N -5.538 115.115 120.570 0.138 0.000 2.959 116 I HA -0.421 3.748 4.170 -0.002 0.000 0.276 116 I C 0.047 176.241 176.117 0.129 0.000 0.811 116 I CA 1.435 62.819 61.300 0.140 0.000 1.526 116 I CB -1.083 36.983 38.000 0.110 0.000 1.125 116 I HN 0.487 nan 8.210 nan 0.000 0.462 117 I N -1.048 119.604 120.570 0.137 0.000 3.181 117 I HA 0.504 4.673 4.170 -0.002 0.000 0.311 117 I C -1.080 175.121 176.117 0.139 0.000 1.287 117 I CA -0.890 60.477 61.300 0.111 0.000 0.958 117 I CB 2.522 40.574 38.000 0.087 0.000 1.294 117 I HN 0.261 nan 8.210 nan 0.000 0.467 118 H N 2.078 121.155 119.070 0.011 0.000 2.894 118 H HA 0.749 5.303 4.556 -0.002 0.000 0.367 118 H C -1.156 174.137 175.328 -0.058 0.000 1.144 118 H CA -0.242 55.822 56.048 0.027 0.000 1.180 118 H CB 2.202 32.021 29.762 0.094 0.000 1.758 118 H HN 0.696 nan 8.280 nan 0.000 0.541 119 G N 1.562 109.574 108.800 -1.313 0.000 2.682 119 G HA2 0.399 4.358 3.960 -0.002 0.000 0.300 119 G HA3 0.399 4.358 3.960 -0.002 0.000 0.300 119 G C -1.190 173.346 174.900 -0.607 0.000 1.391 119 G CA -0.945 43.679 45.100 -0.793 0.000 0.990 119 G HN 0.642 nan 8.290 nan 0.000 0.501 120 S N 1.267 116.885 115.700 -0.136 0.000 2.466 120 S HA 0.109 4.577 4.470 -0.002 0.000 0.286 120 S C 1.004 175.653 174.600 0.082 0.000 1.221 120 S CA -0.059 58.222 58.200 0.134 0.000 1.091 120 S CB 1.007 64.312 63.200 0.176 0.000 0.956 120 S HN 0.761 nan 8.310 nan 0.000 0.501 121 D N 1.479 121.959 120.400 0.133 0.000 2.392 121 D HA -0.051 4.588 4.640 -0.002 0.000 0.228 121 D C 0.579 176.927 176.300 0.079 0.000 1.003 121 D CA 0.289 54.347 54.000 0.097 0.000 0.917 121 D CB -0.162 40.707 40.800 0.115 0.000 0.890 121 D HN 0.468 nan 8.370 nan 0.000 0.532 122 S N -1.670 114.079 115.700 0.082 0.000 2.596 122 S HA 0.307 4.776 4.470 -0.002 0.000 0.270 122 S C 0.585 175.222 174.600 0.060 0.000 1.155 122 S CA -0.403 57.835 58.200 0.064 0.000 0.827 122 S CB 1.561 64.797 63.200 0.059 0.000 1.130 122 S HN 0.111 nan 8.310 nan 0.000 0.467 123 V N -0.135 119.808 119.914 0.049 0.000 2.720 123 V HA -0.065 4.053 4.120 -0.002 0.000 0.256 123 V C 1.795 177.918 176.094 0.047 0.000 1.082 123 V CA 2.272 64.600 62.300 0.046 0.000 1.101 123 V CB -0.984 30.861 31.823 0.036 0.000 0.693 123 V HN 0.933 nan 8.190 nan 0.000 0.479 124 E N 0.583 120.810 120.200 0.045 0.000 2.015 124 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 124 E C 2.427 179.054 176.600 0.045 0.000 0.991 124 E CA 1.599 58.022 56.400 0.038 0.000 0.802 124 E CB -0.214 29.507 29.700 0.035 0.000 0.759 124 E HN 0.698 nan 8.360 nan 0.000 0.447 125 S N 0.688 116.423 115.700 0.058 0.000 2.372 125 S HA -0.288 4.181 4.470 -0.002 0.000 0.227 125 S C 2.059 176.717 174.600 0.097 0.000 1.044 125 S CA 1.182 59.426 58.200 0.072 0.000 1.050 125 S CB -0.435 62.829 63.200 0.107 0.000 0.901 125 S HN 0.445 nan 8.310 nan 0.000 0.447 126 A N 1.839 124.723 122.820 0.106 0.000 1.903 126 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 126 A C 2.088 179.733 177.584 0.102 0.000 1.191 126 A CA 1.728 53.839 52.037 0.123 0.000 0.638 126 A CB -0.571 18.486 19.000 0.094 0.000 0.823 126 A HN 0.537 nan 8.150 nan 0.000 0.451 127 E N -0.375 119.863 120.200 0.063 0.000 2.107 127 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 127 E C 2.090 178.711 176.600 0.035 0.000 0.982 127 E CA 1.325 57.753 56.400 0.047 0.000 0.809 127 E CB -0.269 29.451 29.700 0.033 0.000 0.756 127 E HN 0.853 nan 8.360 nan 0.000 0.459 128 K N 1.746 122.159 120.400 0.022 0.000 2.001 128 K HA -0.159 4.159 4.320 -0.002 0.000 0.208 128 K C 1.924 178.514 176.600 -0.016 0.000 1.048 128 K CA 1.395 57.677 56.287 -0.007 0.000 0.932 128 K CB -0.065 32.421 32.500 -0.024 0.000 0.715 128 K HN -0.039 nan 8.250 nan 0.000 0.437 129 E N 0.776 120.972 120.200 -0.006 0.000 2.058 129 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 129 E C 2.114 178.698 176.600 -0.028 0.000 0.997 129 E CA 1.740 58.120 56.400 -0.035 0.000 0.801 129 E CB -0.213 29.516 29.700 0.048 0.000 0.746 129 E HN 0.370 nan 8.360 nan 0.000 0.450 130 I N 1.041 121.643 120.570 0.055 0.000 2.034 130 I HA -0.332 3.837 4.170 -0.002 0.000 0.228 130 I C 2.618 178.820 176.117 0.141 0.000 1.041 130 I CA 1.112 62.486 61.300 0.125 0.000 1.321 130 I CB -0.612 37.458 38.000 0.116 0.000 1.062 130 I HN 0.091 nan 8.210 nan 0.000 0.389 131 A N 0.607 123.483 122.820 0.092 0.000 1.969 131 A HA -0.312 4.007 4.320 -0.002 0.000 0.223 131 A C 2.381 179.979 177.584 0.023 0.000 1.218 131 A CA 2.367 54.447 52.037 0.071 0.000 0.667 131 A CB -1.359 17.662 19.000 0.036 0.000 0.826 131 A HN 0.572 nan 8.150 nan 0.000 0.472 132 L N -2.521 118.677 121.223 -0.041 0.000 2.131 132 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 132 L C 2.276 178.974 176.870 -0.286 0.000 1.092 132 L CA 1.662 56.393 54.840 -0.182 0.000 0.759 132 L CB -0.181 41.719 42.059 -0.265 0.000 0.903 132 L HN 0.710 nan 8.230 nan 0.000 0.435 133 W N -1.657 119.490 121.300 -0.255 0.000 2.704 133 W HA 0.144 4.803 4.660 -0.001 0.000 0.266 133 W C 0.222 176.423 176.519 -0.529 0.000 1.266 133 W CA -0.384 56.744 57.345 -0.362 0.000 1.377 133 W CB 0.102 29.306 29.460 -0.426 0.000 1.082 133 W HN -0.160 nan 8.180 nan 0.000 0.608 134 F N 0.587 120.538 119.950 0.001 0.000 2.518 134 F HA 0.299 4.825 4.527 -0.002 0.000 0.323 134 F C 0.532 176.256 175.800 -0.126 0.000 1.129 134 F CA -1.612 56.340 58.000 -0.080 0.000 0.920 134 F CB 0.748 39.762 39.000 0.024 0.000 1.160 134 F HN -0.268 nan 8.300 nan 0.000 0.440 135 H N 3.969 123.128 119.070 0.149 0.000 2.948 135 H HA 0.039 4.593 4.556 -0.002 0.000 0.351 135 H C -1.688 173.735 175.328 0.159 0.000 1.079 135 H CA -1.330 54.785 56.048 0.111 0.000 1.407 135 H CB 0.253 30.052 29.762 0.062 0.000 1.373 135 H HN 0.325 nan 8.280 nan 0.000 0.605 136 P HA -0.150 nan 4.420 nan 0.000 0.216 136 P C 0.836 178.214 177.300 0.129 0.000 1.153 136 P CA 1.569 64.755 63.100 0.144 0.000 0.858 136 P CB 0.246 32.006 31.700 0.100 0.000 0.789 137 E N -0.421 119.864 120.200 0.142 0.000 2.516 137 E HA -0.110 4.239 4.350 -0.002 0.000 0.199 137 E C 1.590 178.259 176.600 0.115 0.000 1.069 137 E CA 0.533 56.995 56.400 0.104 0.000 0.876 137 E CB -0.786 28.965 29.700 0.086 0.000 0.843 137 E HN 0.430 nan 8.360 nan 0.000 0.530 138 E N 0.487 120.788 120.200 0.169 0.000 2.047 138 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 138 E C 0.039 176.695 176.600 0.093 0.000 0.987 138 E CA 0.506 57.030 56.400 0.206 0.000 0.799 138 E CB -0.016 29.946 29.700 0.436 0.000 0.752 138 E HN 0.204 nan 8.360 nan 0.000 0.449 139 L N 2.877 124.121 121.223 0.035 0.000 2.536 139 L HA 0.036 4.374 4.340 -0.002 0.000 0.282 139 L C 0.021 176.892 176.870 0.002 0.000 1.174 139 L CA -0.029 54.782 54.840 -0.048 0.000 0.989 139 L CB -0.508 41.510 42.059 -0.069 0.000 1.311 139 L HN -0.144 nan 8.230 nan 0.000 0.455 140 V N 2.284 122.208 119.914 0.017 0.000 3.061 140 V HA 0.026 4.144 4.120 -0.002 0.000 0.306 140 V C 0.798 176.991 176.094 0.165 0.000 1.118 140 V CA -0.158 62.193 62.300 0.084 0.000 1.231 140 V CB 0.127 31.979 31.823 0.049 0.000 0.956 140 V HN 0.864 nan 8.190 nan 0.000 0.499 141 N N 2.491 121.321 118.700 0.216 0.000 2.500 141 N HA 0.460 5.199 4.740 -0.002 0.000 0.291 141 N C -1.674 173.986 175.510 0.251 0.000 1.092 141 N CA -0.375 52.775 53.050 0.166 0.000 0.890 141 N CB 2.191 40.714 38.487 0.060 0.000 1.466 141 N HN 0.768 nan 8.380 nan 0.000 0.507 142 Y N 0.558 120.863 120.300 0.008 0.000 2.689 142 Y HA 0.561 5.110 4.550 -0.002 0.000 0.333 142 Y C -1.440 174.480 175.900 0.033 0.000 1.208 142 Y CA -1.295 56.817 58.100 0.019 0.000 1.055 142 Y CB 0.456 38.929 38.460 0.020 0.000 1.304 142 Y HN 0.030 nan 8.280 nan 0.000 0.455 143 K N 1.515 121.830 120.400 -0.141 0.000 2.293 143 K HA 0.399 4.718 4.320 -0.002 0.000 0.267 143 K C -0.453 176.143 176.600 -0.007 0.000 1.010 143 K CA -0.440 55.788 56.287 -0.098 0.000 0.875 143 K CB 1.839 34.335 32.500 -0.008 0.000 1.106 143 K HN 0.797 nan 8.250 nan 0.000 0.450 144 S N 1.667 117.352 115.700 -0.024 0.000 2.531 144 S HA 0.007 4.476 4.470 -0.002 0.000 0.279 144 S C 1.790 176.461 174.600 0.118 0.000 1.305 144 S CA -0.655 57.601 58.200 0.093 0.000 1.058 144 S CB 0.074 63.337 63.200 0.104 0.000 0.899 144 S HN 0.741 nan 8.310 nan 0.000 0.493 145 C N 3.907 123.291 119.300 0.140 0.000 2.403 145 C HA 0.042 4.500 4.460 -0.002 0.000 0.282 145 C C 2.205 177.328 174.990 0.222 0.000 1.297 145 C CA 0.655 59.764 59.018 0.153 0.000 1.785 145 C CB -2.039 25.781 27.740 0.134 0.000 1.963 145 C HN 0.881 nan 8.230 nan 0.000 0.507 146 A N -0.327 122.625 122.820 0.220 0.000 2.307 146 A HA 0.136 4.455 4.320 -0.002 0.000 0.218 146 A C 2.095 179.816 177.584 0.229 0.000 1.228 146 A CA 0.791 53.018 52.037 0.317 0.000 0.857 146 A CB -0.527 18.588 19.000 0.191 0.000 0.897 146 A HN 0.541 nan 8.150 nan 0.000 0.495 147 Q N 2.601 122.492 119.800 0.152 0.000 2.028 147 Q HA -0.275 4.064 4.340 -0.002 0.000 0.213 147 Q C 1.453 177.499 176.000 0.077 0.000 1.017 147 Q CA 2.734 58.617 55.803 0.134 0.000 0.875 147 Q CB -0.743 28.049 28.738 0.090 0.000 0.962 147 Q HN 0.924 nan 8.270 nan 0.000 0.413 148 N N -1.927 116.730 118.700 -0.071 0.000 2.521 148 N HA -0.051 4.688 4.740 -0.002 0.000 0.188 148 N C 1.144 176.291 175.510 -0.606 0.000 1.146 148 N CA 0.472 53.350 53.050 -0.286 0.000 0.893 148 N CB -0.366 37.932 38.487 -0.315 0.000 0.975 148 N HN 0.262 nan 8.380 nan 0.000 0.451 149 W N 0.260 121.554 121.300 -0.009 0.000 2.683 149 W HA 0.418 5.076 4.660 -0.002 0.000 0.267 149 W C 1.676 178.132 176.519 -0.105 0.000 1.243 149 W CA -0.462 56.857 57.345 -0.043 0.000 1.380 149 W CB 0.230 29.666 29.460 -0.040 0.000 1.063 149 W HN 0.018 nan 8.180 nan 0.000 0.599 150 I N -1.506 119.054 120.570 -0.018 0.000 2.716 150 I HA -0.029 4.140 4.170 -0.002 0.000 0.259 150 I C -0.317 175.512 176.117 -0.479 0.000 1.172 150 I CA 0.911 62.035 61.300 -0.293 0.000 1.478 150 I CB -0.482 37.199 38.000 -0.531 0.000 1.104 150 I HN -0.180 nan 8.210 nan 0.000 0.439 151 Y N 1.885 122.166 120.300 -0.032 0.000 2.326 151 Y HA 0.358 4.906 4.550 -0.002 0.000 0.329 151 Y C 0.575 176.420 175.900 -0.092 0.000 0.973 151 Y CA -1.687 56.383 58.100 -0.050 0.000 1.162 151 Y CB 0.899 39.336 38.460 -0.038 0.000 1.147 151 Y HN 0.033 nan 8.280 nan 0.000 0.456 152 E N 0.000 120.269 120.200 0.115 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 152 E CA 0.000 56.419 56.400 0.032 0.000 0.976 152 E CB 0.000 29.725 29.700 0.042 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440