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 1vbm_1_B DATA FIRST_RESID 5 DATA SEQUENCE NLIKQLQERG LVAQVTDEEA LAERLAQGPI ALYCGFDPTA DSLHLGHLVP DATA SEQUENCE LLCLKRFQQA GHKPVALVGG ATGLIGDPSF KAAERKLNTE ETVQEWVDKI DATA SEQUENCE RKQVAPFLDF DCGENSAIAA NNYDWFGNMN VLTFLRDIGK HFSVNQMINK DATA SEQUENCE EAVKQRLNRE DQGISFTEFS YNLLQGYDFA CLNKQYGVVL QIGGSDQWGN DATA SEQUENCE ITSGIDLTRR LHQNQVFGLT VPLITKADGT KFGKTEGGAV WLDPKKTSPY DATA SEQUENCE KFYQFWINTA DADVYRFLKF FTFMSIEEIN ALEEEDKNSG KAPRAQYVLA DATA SEQUENCE EQVTRLVHGE EGLQAAKR 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.485 175.510 -0.041 0.000 1.280 5 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 5 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 6 L N 2.788 123.978 121.223 -0.056 0.000 2.131 6 L HA 0.130 4.470 4.340 -0.000 0.000 0.210 6 L C 2.178 178.956 176.870 -0.154 0.000 1.092 6 L CA 1.446 56.207 54.840 -0.131 0.000 0.759 6 L CB -0.613 41.331 42.059 -0.191 0.000 0.903 6 L HN 0.458 nan 8.230 nan 0.000 0.435 7 I N -0.153 120.362 120.570 -0.091 0.000 2.142 7 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 7 I C 2.489 178.582 176.117 -0.041 0.000 1.078 7 I CA 1.416 62.685 61.300 -0.052 0.000 1.343 7 I CB -1.223 36.770 38.000 -0.010 0.000 1.046 7 I HN 0.324 nan 8.210 nan 0.000 0.405 8 K N 1.260 121.640 120.400 -0.033 0.000 2.148 8 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 8 K C 2.091 178.672 176.600 -0.032 0.000 1.050 8 K CA 1.297 57.570 56.287 -0.024 0.000 0.942 8 K CB -0.223 32.266 32.500 -0.018 0.000 0.724 8 K HN 0.362 nan 8.250 nan 0.000 0.446 9 Q N -0.107 119.663 119.800 -0.049 0.000 2.096 9 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 9 Q C 2.012 177.982 176.000 -0.050 0.000 0.982 9 Q CA 1.664 57.436 55.803 -0.051 0.000 0.850 9 Q CB -0.173 28.524 28.738 -0.068 0.000 0.901 9 Q HN 0.307 nan 8.270 nan 0.000 0.422 10 L N 0.329 121.511 121.223 -0.068 0.000 2.141 10 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 10 L C 2.337 179.204 176.870 -0.005 0.000 1.094 10 L CA 0.975 55.787 54.840 -0.047 0.000 0.763 10 L CB -0.324 41.692 42.059 -0.071 0.000 0.908 10 L HN 0.275 nan 8.230 nan 0.000 0.437 11 Q N -0.022 119.774 119.800 -0.007 0.000 2.119 11 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 11 Q C 1.987 177.992 176.000 0.009 0.000 0.972 11 Q CA 1.148 56.956 55.803 0.008 0.000 0.847 11 Q CB -0.052 28.687 28.738 0.002 0.000 0.903 11 Q HN 0.536 nan 8.270 nan 0.000 0.433 12 E N 0.862 121.059 120.200 -0.005 0.000 2.160 12 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 12 E C 1.230 177.823 176.600 -0.013 0.000 0.991 12 E CA 1.067 57.459 56.400 -0.013 0.000 0.810 12 E CB -0.051 29.636 29.700 -0.022 0.000 0.742 12 E HN 0.362 nan 8.360 nan 0.000 0.466 13 R N -0.349 120.152 120.500 0.002 0.000 2.609 13 R HA 0.293 4.633 4.340 -0.000 0.000 0.326 13 R C 0.672 177.048 176.300 0.126 0.000 1.090 13 R CA 0.332 56.430 56.100 -0.003 0.000 1.072 13 R CB -0.061 30.227 30.300 -0.021 0.000 1.330 13 R HN 0.011 nan 8.270 nan 0.000 0.572 14 G N 1.657 110.534 108.800 0.128 0.000 2.421 14 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.300 14 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.300 14 G C 0.273 175.320 174.900 0.245 0.000 0.974 14 G CA 0.410 45.632 45.100 0.204 0.000 1.062 14 G HN 0.493 nan 8.290 nan 0.000 0.514 15 L N -0.936 120.360 121.223 0.122 0.000 2.769 15 L HA 0.290 4.630 4.340 -0.000 0.000 0.240 15 L C 0.267 177.128 176.870 -0.016 0.000 1.163 15 L CA -0.083 54.764 54.840 0.012 0.000 0.962 15 L CB 0.753 42.826 42.059 0.024 0.000 1.258 15 L HN 0.155 nan 8.230 nan 0.000 0.513 16 V N -0.196 119.721 119.914 0.005 0.000 2.447 16 V HA 0.408 4.528 4.120 -0.000 0.000 0.292 16 V C 0.664 176.757 176.094 -0.002 0.000 1.021 16 V CA -0.129 62.179 62.300 0.013 0.000 0.850 16 V CB 1.462 33.304 31.823 0.031 0.000 1.005 16 V HN 0.159 nan 8.190 nan 0.000 0.426 17 A N 4.199 127.010 122.820 -0.014 0.000 1.942 17 A HA 0.366 4.686 4.320 -0.000 0.000 0.209 17 A C 0.693 178.243 177.584 -0.057 0.000 1.214 17 A CA 0.606 52.616 52.037 -0.046 0.000 0.686 17 A CB 0.335 19.292 19.000 -0.072 0.000 0.871 17 A HN 0.732 nan 8.150 nan 0.000 0.460 18 Q N -1.333 118.466 119.800 -0.002 0.000 2.418 18 Q HA 0.628 4.968 4.340 -0.000 0.000 0.282 18 Q C -1.960 174.180 176.000 0.233 0.000 1.044 18 Q CA -0.681 55.120 55.803 -0.003 0.000 0.813 18 Q CB 2.953 31.501 28.738 -0.317 0.000 1.428 18 Q HN 0.045 nan 8.270 nan 0.000 0.402 19 V N 1.138 121.223 119.914 0.284 0.000 2.610 19 V HA 0.130 4.250 4.120 -0.000 0.000 0.298 19 V C 1.007 177.339 176.094 0.397 0.000 1.067 19 V CA -0.206 62.287 62.300 0.322 0.000 0.894 19 V CB 1.435 33.367 31.823 0.181 0.000 1.015 19 V HN 1.113 nan 8.190 nan 0.000 0.432 20 T N 0.039 114.840 114.554 0.412 0.000 2.565 20 T HA -0.228 4.122 4.350 -0.000 0.000 0.265 20 T C 0.679 175.540 174.700 0.269 0.000 1.082 20 T CA 2.092 64.384 62.100 0.320 0.000 1.173 20 T CB -0.032 68.901 68.868 0.109 0.000 0.864 20 T HN 0.621 nan 8.240 nan 0.000 0.425 21 D N 0.525 121.099 120.400 0.290 0.000 2.443 21 D HA 0.216 4.856 4.640 -0.000 0.000 0.281 21 D C 0.791 177.227 176.300 0.228 0.000 1.210 21 D CA -0.264 53.895 54.000 0.264 0.000 0.875 21 D CB 1.070 42.056 40.800 0.309 0.000 1.125 21 D HN 0.584 nan 8.370 nan 0.000 0.503 22 E N 1.567 121.857 120.200 0.151 0.000 2.114 22 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 22 E C 1.120 177.750 176.600 0.049 0.000 1.008 22 E CA 1.339 57.790 56.400 0.085 0.000 0.810 22 E CB 0.458 30.201 29.700 0.072 0.000 0.739 22 E HN 0.390 nan 8.360 nan 0.000 0.456 23 E N 0.214 120.456 120.200 0.069 0.000 2.005 23 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 23 E C 2.085 178.711 176.600 0.043 0.000 1.010 23 E CA 1.192 57.623 56.400 0.052 0.000 0.825 23 E CB -0.656 29.082 29.700 0.063 0.000 0.769 23 E HN 0.386 nan 8.360 nan 0.000 0.456 24 A N 1.386 124.273 122.820 0.112 0.000 1.917 24 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 24 A C 2.292 179.797 177.584 -0.132 0.000 1.182 24 A CA 1.715 53.842 52.037 0.151 0.000 0.633 24 A CB -0.753 18.517 19.000 0.449 0.000 0.819 24 A HN 0.247 nan 8.150 nan 0.000 0.448 25 L N -0.454 120.555 121.223 -0.357 0.000 2.131 25 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 25 L C 2.635 179.306 176.870 -0.330 0.000 1.092 25 L CA 2.053 56.431 54.840 -0.771 0.000 0.759 25 L CB -0.699 41.066 42.059 -0.490 0.000 0.903 25 L HN 0.359 nan 8.230 nan 0.000 0.435 26 A N -0.856 121.876 122.820 -0.148 0.000 1.873 26 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 26 A C 2.343 179.894 177.584 -0.054 0.000 1.186 26 A CA 1.692 53.688 52.037 -0.069 0.000 0.616 26 A CB -0.701 18.283 19.000 -0.027 0.000 0.823 26 A HN 0.591 nan 8.150 nan 0.000 0.442 27 E N -0.638 119.534 120.200 -0.046 0.000 2.072 27 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 27 E C 2.263 178.849 176.600 -0.023 0.000 0.985 27 E CA 1.316 57.706 56.400 -0.017 0.000 0.801 27 E CB -0.091 29.614 29.700 0.009 0.000 0.750 27 E HN 0.399 nan 8.360 nan 0.000 0.452 28 R N 0.802 121.260 120.500 -0.070 0.000 2.083 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 28 R C 2.372 178.662 176.300 -0.017 0.000 1.137 28 R CA 1.522 57.590 56.100 -0.054 0.000 0.951 28 R CB -0.774 29.427 30.300 -0.165 0.000 0.851 28 R HN 0.269 nan 8.270 nan 0.000 0.434 29 L N -0.239 120.963 121.223 -0.035 0.000 2.127 29 L HA -0.128 4.211 4.340 -0.000 0.000 0.211 29 L C 2.436 179.368 176.870 0.102 0.000 1.089 29 L CA 1.359 56.253 54.840 0.090 0.000 0.757 29 L CB -0.579 41.523 42.059 0.071 0.000 0.899 29 L HN 0.359 nan 8.230 nan 0.000 0.434 30 A N -0.673 122.171 122.820 0.040 0.000 1.929 30 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 30 A C 2.255 179.853 177.584 0.023 0.000 1.176 30 A CA 1.344 53.399 52.037 0.029 0.000 0.628 30 A CB -0.473 18.535 19.000 0.013 0.000 0.816 30 A HN 0.457 nan 8.150 nan 0.000 0.444 31 Q N -0.834 118.980 119.800 0.024 0.000 2.152 31 Q HA 0.086 4.426 4.340 -0.000 0.000 0.206 31 Q C 0.821 176.832 176.000 0.019 0.000 0.985 31 Q CA 1.302 57.118 55.803 0.022 0.000 0.863 31 Q CB -0.151 28.604 28.738 0.028 0.000 0.904 31 Q HN 0.706 nan 8.270 nan 0.000 0.422 32 G N -0.980 107.836 108.800 0.027 0.000 2.313 32 G HA2 0.247 4.207 3.960 -0.000 0.000 0.296 32 G HA3 0.247 4.207 3.960 -0.000 0.000 0.296 32 G C -3.073 171.832 174.900 0.008 0.000 1.356 32 G CA -1.137 43.966 45.100 0.006 0.000 0.833 32 G HN -0.042 nan 8.290 nan 0.000 0.552 33 P HA 0.420 nan 4.420 nan 0.000 0.265 33 P C -0.193 177.154 177.300 0.079 0.000 1.193 33 P CA 0.134 63.174 63.100 -0.101 0.000 0.765 33 P CB 0.593 32.219 31.700 -0.122 0.000 0.823 34 I N -0.142 120.588 120.570 0.266 0.000 3.206 34 I HA 0.881 5.051 4.170 -0.000 0.000 0.313 34 I C -1.048 175.173 176.117 0.173 0.000 1.103 34 I CA -1.553 59.874 61.300 0.211 0.000 0.985 34 I CB 1.739 39.856 38.000 0.196 0.000 1.240 34 I HN 0.219 nan 8.210 nan 0.000 0.464 35 A N 3.344 126.232 122.820 0.113 0.000 2.291 35 A HA 0.816 5.136 4.320 -0.000 0.000 0.311 35 A C -0.498 177.113 177.584 0.044 0.000 1.224 35 A CA -0.621 51.462 52.037 0.077 0.000 0.821 35 A CB 0.277 19.329 19.000 0.086 0.000 1.172 35 A HN 0.953 nan 8.150 nan 0.000 0.494 36 L N 0.712 121.914 121.223 -0.036 0.000 2.298 36 L HA 1.056 5.396 4.340 -0.000 0.000 0.268 36 L C -0.561 176.288 176.870 -0.035 0.000 1.010 36 L CA -1.145 53.618 54.840 -0.127 0.000 0.812 36 L CB 1.720 43.535 42.059 -0.406 0.000 1.331 36 L HN 0.813 nan 8.230 nan 0.000 0.450 37 Y N -0.412 119.742 120.300 -0.243 0.000 2.638 37 Y HA 0.720 5.270 4.550 -0.000 0.000 0.335 37 Y C -1.559 174.196 175.900 -0.241 0.000 1.155 37 Y CA -1.587 56.396 58.100 -0.194 0.000 1.046 37 Y CB 1.424 39.787 38.460 -0.162 0.000 1.303 37 Y HN 1.002 nan 8.280 nan 0.000 0.460 38 C N 2.832 122.011 119.300 -0.201 0.000 2.752 38 C HA 0.861 5.321 4.460 -0.000 0.000 0.360 38 C C 0.234 175.022 174.990 -0.336 0.000 1.081 38 C CA 0.281 59.021 59.018 -0.462 0.000 1.272 38 C CB 0.440 27.942 27.740 -0.395 0.000 1.754 38 C HN 1.398 nan 8.230 nan 0.000 0.483 39 G N 3.214 111.801 108.800 -0.354 0.000 2.448 39 G HA2 0.715 4.675 3.960 -0.000 0.000 0.285 39 G HA3 0.715 4.675 3.960 -0.000 0.000 0.285 39 G C -1.287 173.226 174.900 -0.645 0.000 1.176 39 G CA -0.165 44.808 45.100 -0.212 0.000 0.852 39 G HN 0.625 nan 8.290 nan 0.000 0.530 40 F N 0.395 120.380 119.950 0.058 0.000 2.828 40 F HA 0.260 4.787 4.527 -0.000 0.000 0.355 40 F C -0.432 175.373 175.800 0.008 0.000 1.200 40 F CA -1.065 56.912 58.000 -0.039 0.000 1.062 40 F CB 1.923 40.887 39.000 -0.060 0.000 1.351 40 F HN 0.225 nan 8.300 nan 0.000 0.504 41 D N 4.409 124.894 120.400 0.141 0.000 2.389 41 D HA 0.215 4.855 4.640 -0.000 0.000 0.247 41 D C -2.338 174.061 176.300 0.166 0.000 1.128 41 D CA -1.457 52.644 54.000 0.168 0.000 0.884 41 D CB 1.110 42.012 40.800 0.171 0.000 1.194 41 D HN 0.145 nan 8.370 nan 0.000 0.441 42 P HA 0.129 nan 4.420 nan 0.000 0.268 42 P C 0.219 177.745 177.300 0.376 0.000 1.541 42 P CA -0.082 63.186 63.100 0.280 0.000 1.093 42 P CB 0.207 32.108 31.700 0.334 0.000 1.551 43 T N -0.275 114.383 114.554 0.174 0.000 3.084 43 T HA 0.648 4.998 4.350 -0.000 0.000 0.270 43 T C 0.380 174.802 174.700 -0.463 0.000 1.008 43 T CA -0.284 61.895 62.100 0.131 0.000 0.900 43 T CB 0.243 69.203 68.868 0.153 0.000 1.084 43 T HN 0.309 nan 8.240 nan 0.000 0.538 44 A N 1.539 123.777 122.820 -0.971 0.000 2.566 44 A HA 0.533 4.853 4.320 -0.000 0.000 0.290 44 A C -0.308 176.361 177.584 -1.526 0.000 1.071 44 A CA -0.144 50.958 52.037 -1.560 0.000 0.658 44 A CB 0.309 18.987 19.000 -0.536 0.000 1.285 44 A HN 0.161 nan 8.150 nan 0.000 0.427 45 D N 0.163 119.744 120.400 -1.364 0.000 2.352 45 D HA 0.177 4.816 4.640 -0.000 0.000 0.232 45 D C 0.377 176.490 176.300 -0.311 0.000 1.055 45 D CA 1.149 54.778 54.000 -0.618 0.000 0.891 45 D CB 0.384 41.027 40.800 -0.261 0.000 0.897 45 D HN 0.603 nan 8.370 nan 0.000 0.529 46 S N -1.034 114.485 115.700 -0.301 0.000 2.587 46 S HA 0.508 4.978 4.470 -0.000 0.000 0.269 46 S C -1.407 173.332 174.600 0.231 0.000 1.154 46 S CA -0.913 57.264 58.200 -0.038 0.000 0.824 46 S CB 0.768 63.919 63.200 -0.081 0.000 1.118 46 S HN 0.113 nan 8.310 nan 0.000 0.462 47 L N 2.625 124.000 121.223 0.253 0.000 2.358 47 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 47 L C -0.063 176.867 176.870 0.100 0.000 1.032 47 L CA -0.944 54.032 54.840 0.226 0.000 0.805 47 L CB 1.229 43.375 42.059 0.145 0.000 1.253 47 L HN 0.942 nan 8.230 nan 0.000 0.452 48 H N -1.914 116.986 119.070 -0.282 0.000 2.812 48 H HA 0.433 4.989 4.556 -0.000 0.000 0.355 48 H C 0.534 175.704 175.328 -0.263 0.000 1.207 48 H CA -1.041 54.758 56.048 -0.415 0.000 1.217 48 H CB 0.602 29.869 29.762 -0.824 0.000 1.874 48 H HN 0.356 nan 8.280 nan 0.000 0.581 49 L N -0.051 121.186 121.223 0.022 0.000 2.137 49 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 49 L C 2.451 179.602 176.870 0.469 0.000 1.085 49 L CA 1.793 56.742 54.840 0.181 0.000 0.760 49 L CB -0.854 41.119 42.059 -0.143 0.000 0.893 49 L HN 0.987 nan 8.230 nan 0.000 0.434 50 G N -1.093 108.034 108.800 0.545 0.000 2.418 50 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 50 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 50 G C 1.237 176.340 174.900 0.338 0.000 1.158 50 G CA 0.763 46.163 45.100 0.499 0.000 0.771 50 G HN 0.531 nan 8.290 nan 0.000 0.545 51 H N -0.837 118.248 119.070 0.024 0.000 2.495 51 H HA 0.066 4.622 4.556 -0.000 0.000 0.287 51 H C 2.337 177.673 175.328 0.013 0.000 1.033 51 H CA 0.269 56.321 56.048 0.007 0.000 1.307 51 H CB 0.205 29.847 29.762 -0.199 0.000 1.401 51 H HN 0.278 nan 8.280 nan 0.000 0.555 52 L N 0.909 122.211 121.223 0.131 0.000 2.141 52 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 52 L C 2.037 178.938 176.870 0.052 0.000 1.094 52 L CA 0.967 55.822 54.840 0.026 0.000 0.763 52 L CB -0.378 41.784 42.059 0.172 0.000 0.908 52 L HN 0.036 nan 8.230 nan 0.000 0.437 53 V N 0.684 120.646 119.914 0.080 0.000 2.220 53 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 53 V C 0.042 176.099 176.094 -0.062 0.000 1.049 53 V CA 2.426 64.637 62.300 -0.148 0.000 1.003 53 V CB -1.949 29.711 31.823 -0.273 0.000 0.634 53 V HN 0.350 nan 8.190 nan 0.000 0.444 54 P HA -0.138 nan 4.420 nan 0.000 0.217 54 P C 2.011 179.416 177.300 0.174 0.000 1.150 54 P CA 1.307 64.458 63.100 0.085 0.000 0.832 54 P CB -0.034 31.724 31.700 0.096 0.000 0.787 55 L N -1.048 120.309 121.223 0.224 0.000 2.046 55 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 55 L C 2.164 179.091 176.870 0.096 0.000 1.077 55 L CA 1.550 56.479 54.840 0.148 0.000 0.747 55 L CB -0.596 41.353 42.059 -0.183 0.000 0.896 55 L HN -0.049 nan 8.230 nan 0.000 0.432 56 L N -1.297 119.952 121.223 0.043 0.000 2.093 56 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 56 L C 2.668 179.645 176.870 0.179 0.000 1.085 56 L CA 1.058 55.965 54.840 0.111 0.000 0.755 56 L CB -0.649 41.380 42.059 -0.049 0.000 0.904 56 L HN 0.417 nan 8.230 nan 0.000 0.435 57 C N -0.140 119.235 119.300 0.125 0.000 2.419 57 C HA -0.137 4.323 4.460 -0.000 0.000 0.281 57 C C 2.740 177.921 174.990 0.318 0.000 1.336 57 C CA 0.469 59.602 59.018 0.192 0.000 1.770 57 C CB -0.841 26.995 27.740 0.161 0.000 1.929 57 C HN 0.441 nan 8.230 nan 0.000 0.509 58 L N 0.576 121.939 121.223 0.233 0.000 2.056 58 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 58 L C 2.675 179.678 176.870 0.223 0.000 1.078 58 L CA 1.551 56.513 54.840 0.203 0.000 0.749 58 L CB -0.610 41.536 42.059 0.144 0.000 0.901 58 L HN 0.365 nan 8.230 nan 0.000 0.433 59 K N 0.268 120.801 120.400 0.221 0.000 2.103 59 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 59 K C 2.275 178.975 176.600 0.166 0.000 1.052 59 K CA 0.890 57.282 56.287 0.175 0.000 0.945 59 K CB 0.115 32.747 32.500 0.221 0.000 0.722 59 K HN 0.180 nan 8.250 nan 0.000 0.443 60 R N -0.567 120.089 120.500 0.259 0.000 2.081 60 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 60 R C 2.175 178.518 176.300 0.072 0.000 1.131 60 R CA 1.584 57.790 56.100 0.175 0.000 0.960 60 R CB -0.363 30.024 30.300 0.145 0.000 0.856 60 R HN 0.161 nan 8.270 nan 0.000 0.436 61 F N 1.227 121.221 119.950 0.073 0.000 2.234 61 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 61 F C 2.781 178.677 175.800 0.161 0.000 1.087 61 F CA 1.384 59.423 58.000 0.065 0.000 1.340 61 F CB -0.143 38.840 39.000 -0.029 0.000 1.031 61 F HN 0.071 nan 8.300 nan 0.000 0.500 62 Q N 0.007 119.966 119.800 0.265 0.000 2.083 62 Q HA -0.212 4.128 4.340 -0.000 0.000 0.198 62 Q C 2.019 178.064 176.000 0.075 0.000 0.969 62 Q CA 1.361 57.252 55.803 0.146 0.000 0.838 62 Q CB -0.107 28.665 28.738 0.057 0.000 0.900 62 Q HN 0.457 nan 8.270 nan 0.000 0.436 63 Q N -0.604 119.218 119.800 0.037 0.000 2.291 63 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 63 Q C 1.568 177.569 176.000 0.002 0.000 0.976 63 Q CA 0.964 56.755 55.803 -0.020 0.000 0.875 63 Q CB 0.019 28.716 28.738 -0.069 0.000 0.927 63 Q HN 0.386 nan 8.270 nan 0.000 0.450 64 A N -0.194 122.666 122.820 0.067 0.000 2.238 64 A HA 0.302 4.622 4.320 -0.000 0.000 0.208 64 A C 1.504 179.054 177.584 -0.056 0.000 1.177 64 A CA 0.820 52.899 52.037 0.070 0.000 0.804 64 A CB -0.050 19.078 19.000 0.213 0.000 0.823 64 A HN 0.448 nan 8.150 nan 0.000 0.482 65 G N -1.566 107.200 108.800 -0.057 0.000 2.179 65 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 65 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 65 G C 0.050 174.829 174.900 -0.202 0.000 0.990 65 G CA 0.251 45.255 45.100 -0.160 0.000 0.646 65 G HN 0.724 nan 8.290 nan 0.000 0.517 66 H N 0.235 119.346 119.070 0.068 0.000 2.546 66 H HA 0.606 5.162 4.556 -0.000 0.000 0.365 66 H C 0.464 175.815 175.328 0.038 0.000 1.220 66 H CA 0.260 56.354 56.048 0.078 0.000 1.386 66 H CB 0.963 30.823 29.762 0.164 0.000 1.510 66 H HN 0.215 nan 8.280 nan 0.000 0.591 67 K N 3.428 123.908 120.400 0.134 0.000 2.281 67 K HA 0.240 4.560 4.320 -0.000 0.000 0.272 67 K C -2.754 173.854 176.600 0.014 0.000 1.048 67 K CA -2.045 54.265 56.287 0.038 0.000 0.898 67 K CB 0.671 33.177 32.500 0.010 0.000 1.128 67 K HN 0.426 nan 8.250 nan 0.000 0.460 68 P HA 0.107 nan 4.420 nan 0.000 0.281 68 P C -0.855 176.420 177.300 -0.041 0.000 1.249 68 P CA -0.530 62.556 63.100 -0.022 0.000 0.810 68 P CB 1.495 33.194 31.700 -0.002 0.000 1.008 69 V N 1.978 121.902 119.914 0.017 0.000 2.380 69 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 69 V C 0.414 176.603 176.094 0.160 0.000 1.011 69 V CA -0.850 61.472 62.300 0.038 0.000 0.826 69 V CB 0.933 32.754 31.823 -0.004 0.000 1.040 69 V HN 0.698 nan 8.190 nan 0.000 0.441 70 A N 5.723 128.664 122.820 0.203 0.000 2.395 70 A HA 0.647 4.967 4.320 -0.000 0.000 0.286 70 A C -0.460 177.306 177.584 0.303 0.000 1.193 70 A CA 0.026 52.258 52.037 0.325 0.000 0.852 70 A CB 0.172 19.388 19.000 0.360 0.000 1.118 70 A HN 0.862 nan 8.150 nan 0.000 0.524 71 L N 4.187 125.597 121.223 0.313 0.000 2.317 71 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 71 L C -0.942 176.086 176.870 0.264 0.000 1.024 71 L CA -0.687 54.298 54.840 0.243 0.000 0.810 71 L CB 1.729 43.905 42.059 0.194 0.000 1.240 71 L HN 0.380 nan 8.230 nan 0.000 0.427 72 V N 4.107 124.140 119.914 0.199 0.000 2.347 72 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 72 V C 0.918 177.093 176.094 0.135 0.000 1.021 72 V CA -0.466 61.948 62.300 0.190 0.000 0.847 72 V CB 1.241 33.156 31.823 0.152 0.000 0.990 72 V HN 0.930 nan 8.190 nan 0.000 0.444 73 G N 3.392 112.289 108.800 0.163 0.000 3.003 73 G HA2 0.250 4.210 3.960 -0.000 0.000 0.266 73 G HA3 0.250 4.210 3.960 -0.000 0.000 0.266 73 G C 1.143 176.126 174.900 0.138 0.000 0.755 73 G CA 0.320 45.514 45.100 0.157 0.000 2.061 73 G HN 1.002 nan 8.290 nan 0.000 0.599 74 G N 0.755 109.609 108.800 0.089 0.000 2.470 74 G HA2 0.044 4.004 3.960 -0.000 0.000 0.220 74 G HA3 0.044 4.004 3.960 -0.000 0.000 0.220 74 G C 1.508 176.472 174.900 0.107 0.000 1.121 74 G CA 1.389 46.513 45.100 0.040 0.000 0.766 74 G HN 0.701 nan 8.290 nan 0.000 0.553 75 A N 0.486 123.441 122.820 0.225 0.000 1.938 75 A HA 0.164 4.484 4.320 -0.000 0.000 0.207 75 A C 2.554 180.243 177.584 0.175 0.000 1.292 75 A CA 1.812 54.021 52.037 0.287 0.000 0.700 75 A CB -0.775 18.403 19.000 0.297 0.000 0.947 75 A HN 0.378 nan 8.150 nan 0.000 0.476 76 T N -1.912 112.757 114.554 0.192 0.000 2.897 76 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 76 T C 1.709 176.600 174.700 0.319 0.000 1.084 76 T CA 1.473 63.727 62.100 0.257 0.000 1.123 76 T CB -0.703 68.337 68.868 0.288 0.000 0.865 76 T HN 0.432 nan 8.240 nan 0.000 0.496 77 G N 0.849 109.786 108.800 0.228 0.000 2.509 77 G HA2 0.087 4.047 3.960 -0.000 0.000 0.218 77 G HA3 0.087 4.047 3.960 -0.000 0.000 0.218 77 G C 1.179 176.175 174.900 0.161 0.000 1.124 77 G CA 0.290 45.512 45.100 0.203 0.000 0.776 77 G HN 0.476 nan 8.290 nan 0.000 0.547 78 L N 0.293 121.594 121.223 0.131 0.000 2.477 78 L HA 0.291 4.631 4.340 -0.000 0.000 0.220 78 L C 2.272 179.199 176.870 0.095 0.000 1.106 78 L CA 0.388 55.280 54.840 0.087 0.000 0.851 78 L CB 0.008 42.106 42.059 0.064 0.000 0.994 78 L HN 0.086 nan 8.230 nan 0.000 0.462 79 I N -0.654 119.999 120.570 0.138 0.000 2.499 79 I HA 0.317 4.487 4.170 -0.000 0.000 0.243 79 I C 0.888 177.090 176.117 0.142 0.000 1.085 79 I CA 1.064 62.455 61.300 0.151 0.000 1.422 79 I CB -1.148 36.978 38.000 0.210 0.000 1.165 79 I HN 0.231 nan 8.210 nan 0.000 0.440 80 G N 2.915 111.796 108.800 0.134 0.000 3.445 80 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 80 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 80 G C -0.651 173.989 174.900 -0.435 0.000 1.113 80 G CA -0.565 44.496 45.100 -0.065 0.000 0.974 80 G HN 0.277 nan 8.290 nan 0.000 0.492 81 D N 3.528 123.425 120.400 -0.838 0.000 2.339 81 D HA 0.408 5.048 4.640 -0.000 0.000 0.256 81 D C -0.509 175.566 176.300 -0.375 0.000 1.214 81 D CA -1.901 51.410 54.000 -1.150 0.000 0.877 81 D CB 1.390 41.642 40.800 -0.912 0.000 1.111 81 D HN 0.177 nan 8.370 nan 0.000 0.478 82 P HA 0.056 nan 4.420 nan 0.000 0.261 82 P C -0.290 177.009 177.300 -0.001 0.000 1.268 82 P CA -0.311 62.758 63.100 -0.052 0.000 0.833 82 P CB 0.180 31.879 31.700 -0.002 0.000 1.231 83 S N 1.235 116.948 115.700 0.021 0.000 2.998 83 S HA -0.031 4.439 4.470 -0.000 0.000 0.348 83 S C 0.270 175.033 174.600 0.272 0.000 1.210 83 S CA 0.265 58.547 58.200 0.137 0.000 1.118 83 S CB -1.468 61.880 63.200 0.247 0.000 0.832 83 S HN 0.181 nan 8.310 nan 0.000 0.516 84 F N -0.047 119.937 119.950 0.057 0.000 3.100 84 F HA -0.225 4.302 4.527 -0.000 0.000 0.284 84 F C 0.604 176.429 175.800 0.042 0.000 0.875 84 F CA 0.566 58.597 58.000 0.052 0.000 1.039 84 F CB -1.375 37.656 39.000 0.053 0.000 1.111 84 F HN 0.303 nan 8.300 nan 0.000 0.575 85 K N 0.051 120.531 120.400 0.132 0.000 2.183 85 K HA 0.730 5.050 4.320 -0.000 0.000 0.274 85 K C 0.810 177.450 176.600 0.066 0.000 1.009 85 K CA 0.390 56.735 56.287 0.096 0.000 0.888 85 K CB 1.401 33.941 32.500 0.065 0.000 1.078 85 K HN 0.037 nan 8.250 nan 0.000 0.459 86 A N 2.169 125.028 122.820 0.066 0.000 1.970 86 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 86 A C 0.650 178.258 177.584 0.040 0.000 1.170 86 A CA 1.337 53.405 52.037 0.050 0.000 0.645 86 A CB -0.060 18.971 19.000 0.051 0.000 0.816 86 A HN 0.638 nan 8.150 nan 0.000 0.447 87 A N -0.572 122.274 122.820 0.043 0.000 2.386 87 A HA 0.616 4.936 4.320 -0.000 0.000 0.308 87 A C -0.524 177.085 177.584 0.040 0.000 1.128 87 A CA -0.541 51.519 52.037 0.039 0.000 0.789 87 A CB 0.607 19.631 19.000 0.040 0.000 1.325 87 A HN 0.174 nan 8.150 nan 0.000 0.437 88 E N 0.767 120.991 120.200 0.040 0.000 2.366 88 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 88 E C -0.293 176.335 176.600 0.047 0.000 1.015 88 E CA 0.246 56.672 56.400 0.043 0.000 0.906 88 E CB 0.200 29.927 29.700 0.044 0.000 0.979 88 E HN 0.399 nan 8.360 nan 0.000 0.443 89 R N 4.662 125.190 120.500 0.046 0.000 2.242 89 R HA 0.106 4.446 4.340 -0.000 0.000 0.334 89 R C 0.286 176.626 176.300 0.066 0.000 1.071 89 R CA -0.406 55.728 56.100 0.057 0.000 0.922 89 R CB 0.489 30.817 30.300 0.047 0.000 1.023 89 R HN 0.455 nan 8.270 nan 0.000 0.458 90 K N 3.178 123.621 120.400 0.072 0.000 2.494 90 K HA -0.033 4.287 4.320 -0.000 0.000 0.273 90 K C -0.345 176.302 176.600 0.077 0.000 0.970 90 K CA 0.063 56.392 56.287 0.070 0.000 0.963 90 K CB 0.498 33.041 32.500 0.071 0.000 0.913 90 K HN 0.446 nan 8.250 nan 0.000 0.502 91 L N 4.126 125.385 121.223 0.060 0.000 2.305 91 L HA 0.200 4.540 4.340 -0.000 0.000 0.281 91 L C 0.280 177.170 176.870 0.033 0.000 1.085 91 L CA -0.736 54.135 54.840 0.052 0.000 0.813 91 L CB 0.889 42.971 42.059 0.039 0.000 1.157 91 L HN 0.638 nan 8.230 nan 0.000 0.436 92 N N 0.843 119.556 118.700 0.021 0.000 2.492 92 N HA 0.262 5.002 4.740 -0.000 0.000 0.289 92 N C -0.103 175.344 175.510 -0.105 0.000 1.133 92 N CA -0.414 52.602 53.050 -0.057 0.000 0.961 92 N CB 1.672 40.090 38.487 -0.116 0.000 1.186 92 N HN 0.592 nan 8.380 nan 0.000 0.493 93 T N -2.008 112.453 114.554 -0.154 0.000 2.926 93 T HA 0.079 4.429 4.350 -0.000 0.000 0.307 93 T C 1.073 175.665 174.700 -0.180 0.000 1.059 93 T CA -0.211 61.804 62.100 -0.142 0.000 1.122 93 T CB 0.732 69.514 68.868 -0.143 0.000 0.972 93 T HN 0.409 nan 8.240 nan 0.000 0.545 94 E N 1.147 121.268 120.200 -0.132 0.000 2.204 94 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 94 E C 1.869 178.352 176.600 -0.195 0.000 0.990 94 E CA 1.216 57.527 56.400 -0.149 0.000 0.821 94 E CB -0.020 29.621 29.700 -0.098 0.000 0.750 94 E HN 0.749 nan 8.360 nan 0.000 0.477 95 E N 0.047 120.139 120.200 -0.180 0.000 2.106 95 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 95 E C 2.040 178.480 176.600 -0.267 0.000 0.984 95 E CA 1.319 57.608 56.400 -0.184 0.000 0.806 95 E CB -0.285 29.329 29.700 -0.142 0.000 0.750 95 E HN 0.100 nan 8.360 nan 0.000 0.458 96 T N 0.182 114.512 114.554 -0.373 0.000 2.732 96 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 96 T C 2.039 176.221 174.700 -0.864 0.000 1.040 96 T CA 1.155 62.858 62.100 -0.661 0.000 1.145 96 T CB -0.326 68.060 68.868 -0.804 0.000 0.866 96 T HN -0.041 nan 8.240 nan 0.000 0.427 97 V N 1.814 121.357 119.914 -0.619 0.000 2.392 97 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 97 V C 2.641 178.635 176.094 -0.167 0.000 1.059 97 V CA 1.838 63.945 62.300 -0.322 0.000 1.051 97 V CB -0.761 30.974 31.823 -0.146 0.000 0.658 97 V HN 0.373 nan 8.190 nan 0.000 0.455 98 Q N 0.579 120.244 119.800 -0.224 0.000 2.124 98 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 98 Q C 2.192 178.130 176.000 -0.103 0.000 0.977 98 Q CA 2.227 57.922 55.803 -0.179 0.000 0.850 98 Q CB -0.356 28.258 28.738 -0.208 0.000 0.901 98 Q HN 0.734 nan 8.270 nan 0.000 0.429 99 E N -1.526 118.588 120.200 -0.144 0.000 2.150 99 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 99 E C 1.065 177.733 176.600 0.113 0.000 0.985 99 E CA 1.034 57.397 56.400 -0.062 0.000 0.814 99 E CB -0.049 29.573 29.700 -0.130 0.000 0.752 99 E HN 0.484 nan 8.360 nan 0.000 0.466 100 W N -0.000 121.280 121.300 -0.033 0.000 2.453 100 W HA -0.005 4.655 4.660 -0.000 0.000 0.289 100 W C 2.111 178.626 176.519 -0.006 0.000 1.215 100 W CA 0.069 57.404 57.345 -0.017 0.000 1.297 100 W CB -0.952 28.508 29.460 -0.000 0.000 1.113 100 W HN -0.011 nan 8.180 nan 0.000 0.551 101 V N 1.019 121.058 119.914 0.208 0.000 2.282 101 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 101 V C 2.089 178.232 176.094 0.082 0.000 1.057 101 V CA 2.312 64.682 62.300 0.117 0.000 1.032 101 V CB -0.869 30.976 31.823 0.037 0.000 0.645 101 V HN 0.057 nan 8.190 nan 0.000 0.447 102 D N -0.051 120.384 120.400 0.058 0.000 2.104 102 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 102 D C 2.231 178.558 176.300 0.045 0.000 0.994 102 D CA 1.377 55.398 54.000 0.035 0.000 0.830 102 D CB -0.182 40.629 40.800 0.018 0.000 0.959 102 D HN 0.474 nan 8.370 nan 0.000 0.452 103 K N 0.462 120.904 120.400 0.071 0.000 2.026 103 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 103 K C 2.416 179.048 176.600 0.053 0.000 1.048 103 K CA 0.750 57.072 56.287 0.057 0.000 0.929 103 K CB -0.109 32.432 32.500 0.068 0.000 0.713 103 K HN 0.168 nan 8.250 nan 0.000 0.439 104 I N 0.681 121.294 120.570 0.071 0.000 2.226 104 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 104 I C 2.744 178.896 176.117 0.059 0.000 1.100 104 I CA 1.100 62.439 61.300 0.064 0.000 1.374 104 I CB -0.304 37.746 38.000 0.084 0.000 1.057 104 I HN 0.192 nan 8.210 nan 0.000 0.413 105 R N 2.169 122.705 120.500 0.060 0.000 2.083 105 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 105 R C 2.360 178.672 176.300 0.020 0.000 1.137 105 R CA 2.188 58.316 56.100 0.047 0.000 0.951 105 R CB -0.170 30.147 30.300 0.028 0.000 0.851 105 R HN 0.436 nan 8.270 nan 0.000 0.434 106 K N -0.174 120.230 120.400 0.007 0.000 2.217 106 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 106 K C 1.988 178.594 176.600 0.010 0.000 1.051 106 K CA 1.469 57.748 56.287 -0.013 0.000 0.952 106 K CB -0.199 32.292 32.500 -0.016 0.000 0.736 106 K HN 0.276 nan 8.250 nan 0.000 0.453 107 Q N 1.152 120.978 119.800 0.044 0.000 2.230 107 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 107 Q C 1.754 177.861 176.000 0.177 0.000 0.963 107 Q CA 0.791 56.643 55.803 0.081 0.000 0.866 107 Q CB 0.272 29.067 28.738 0.095 0.000 0.931 107 Q HN 0.267 nan 8.270 nan 0.000 0.452 108 V N 0.489 120.503 119.914 0.167 0.000 2.535 108 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 108 V C 2.324 178.610 176.094 0.320 0.000 1.045 108 V CA 1.145 63.607 62.300 0.269 0.000 1.058 108 V CB -0.681 31.218 31.823 0.127 0.000 0.689 108 V HN 0.451 nan 8.190 nan 0.000 0.461 109 A N 1.112 124.049 122.820 0.196 0.000 1.881 109 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 109 A C 0.560 178.305 177.584 0.269 0.000 1.215 109 A CA 2.684 54.853 52.037 0.220 0.000 0.648 109 A CB -2.163 16.780 19.000 -0.095 0.000 0.832 109 A HN 0.513 nan 8.150 nan 0.000 0.455 110 P HA -0.172 nan 4.420 nan 0.000 0.216 110 P C 1.000 178.252 177.300 -0.080 0.000 1.154 110 P CA 1.347 64.392 63.100 -0.093 0.000 0.865 110 P CB -0.241 31.273 31.700 -0.310 0.000 0.789 111 F N -1.555 118.461 119.950 0.111 0.000 2.333 111 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 111 F C 1.406 177.263 175.800 0.095 0.000 1.083 111 F CA 0.895 58.959 58.000 0.106 0.000 1.395 111 F CB -0.667 38.389 39.000 0.093 0.000 1.056 111 F HN -0.133 nan 8.300 nan 0.000 0.529 112 L N -0.626 120.749 121.223 0.253 0.000 2.333 112 L HA 0.338 4.678 4.340 -0.000 0.000 0.269 112 L C -0.550 176.304 176.870 -0.026 0.000 1.010 112 L CA -1.145 53.725 54.840 0.049 0.000 0.818 112 L CB 1.431 43.422 42.059 -0.112 0.000 1.306 112 L HN -0.321 nan 8.230 nan 0.000 0.430 113 D N 0.922 121.235 120.400 -0.144 0.000 2.313 113 D HA 0.205 4.845 4.640 -0.000 0.000 0.239 113 D C -0.412 175.754 176.300 -0.224 0.000 1.142 113 D CA 0.004 53.952 54.000 -0.086 0.000 0.847 113 D CB 0.776 41.538 40.800 -0.064 0.000 1.082 113 D HN 0.203 nan 8.370 nan 0.000 0.480 114 F N 2.234 122.194 119.950 0.016 0.000 2.819 114 F HA 0.216 4.743 4.527 -0.000 0.000 0.294 114 F C 0.758 176.565 175.800 0.010 0.000 1.166 114 F CA -0.310 57.699 58.000 0.015 0.000 1.374 114 F CB 0.534 39.543 39.000 0.016 0.000 0.956 114 F HN 0.241 nan 8.300 nan 0.000 0.509 115 D N -1.186 119.275 120.400 0.102 0.000 4.356 115 D HA -0.026 4.614 4.640 -0.000 0.000 0.212 115 D C 0.959 177.278 176.300 0.032 0.000 1.367 115 D CA 0.152 54.195 54.000 0.072 0.000 0.791 115 D CB -0.775 40.076 40.800 0.084 0.000 1.503 115 D HN 0.212 nan 8.370 nan 0.000 0.800 116 C N -1.259 118.045 119.300 0.007 0.000 2.533 116 C HA 0.823 5.283 4.460 -0.000 0.000 0.272 116 C C 1.585 176.571 174.990 -0.006 0.000 1.371 116 C CA 0.949 59.963 59.018 -0.006 0.000 1.758 116 C CB -0.322 27.403 27.740 -0.026 0.000 1.972 116 C HN 0.499 nan 8.230 nan 0.000 0.522 117 G N 0.186 108.984 108.800 -0.003 0.000 2.198 117 G HA2 0.066 4.026 3.960 -0.000 0.000 0.057 117 G HA3 0.066 4.026 3.960 -0.000 0.000 0.057 117 G C 0.297 175.197 174.900 0.000 0.000 0.803 117 G CA 0.371 45.470 45.100 -0.001 0.000 1.140 117 G HN 0.090 nan 8.290 nan 0.000 0.405 118 E N 1.527 121.723 120.200 -0.006 0.000 2.122 118 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 118 E C 1.541 178.136 176.600 -0.008 0.000 0.977 118 E CA 1.014 57.412 56.400 -0.003 0.000 0.820 118 E CB -0.239 29.457 29.700 -0.006 0.000 0.770 118 E HN 0.571 nan 8.360 nan 0.000 0.462 119 N N 1.333 120.021 118.700 -0.020 0.000 2.441 119 N HA -0.006 4.734 4.740 -0.000 0.000 0.225 119 N C -0.341 175.136 175.510 -0.054 0.000 1.208 119 N CA 0.041 53.075 53.050 -0.027 0.000 0.847 119 N CB -0.035 38.437 38.487 -0.025 0.000 1.121 119 N HN -0.259 nan 8.380 nan 0.000 0.479 120 S N 0.679 116.349 115.700 -0.049 0.000 2.549 120 S HA 0.333 4.803 4.470 -0.000 0.000 0.286 120 S C 0.748 175.252 174.600 -0.161 0.000 1.314 120 S CA -0.634 57.515 58.200 -0.085 0.000 1.062 120 S CB 0.763 63.960 63.200 -0.005 0.000 0.865 120 S HN 0.601 nan 8.310 nan 0.000 0.498 121 A N 3.677 126.256 122.820 -0.403 0.000 2.406 121 A HA 0.512 4.832 4.320 -0.000 0.000 0.243 121 A C -0.021 177.421 177.584 -0.236 0.000 1.082 121 A CA -0.209 51.501 52.037 -0.545 0.000 0.786 121 A CB 0.075 18.374 19.000 -1.168 0.000 1.029 121 A HN 0.677 nan 8.150 nan 0.000 0.495 122 I N 0.399 120.943 120.570 -0.043 0.000 2.509 122 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 122 I C 0.359 176.619 176.117 0.239 0.000 1.020 122 I CA -0.357 61.003 61.300 0.100 0.000 1.088 122 I CB 1.316 39.145 38.000 -0.284 0.000 1.267 122 I HN 0.696 nan 8.210 nan 0.000 0.430 123 A N 5.426 128.417 122.820 0.286 0.000 2.294 123 A HA 0.788 5.108 4.320 -0.000 0.000 0.316 123 A C 0.121 177.784 177.584 0.132 0.000 1.359 123 A CA -0.345 51.814 52.037 0.204 0.000 0.956 123 A CB 0.292 19.337 19.000 0.075 0.000 1.155 123 A HN 0.823 nan 8.150 nan 0.000 0.544 124 A N 2.848 125.752 122.820 0.139 0.000 2.311 124 A HA 0.815 5.135 4.320 -0.000 0.000 0.334 124 A C -0.181 177.466 177.584 0.106 0.000 1.139 124 A CA -0.772 51.361 52.037 0.160 0.000 0.830 124 A CB 0.946 20.066 19.000 0.200 0.000 1.234 124 A HN 0.775 nan 8.150 nan 0.000 0.483 125 N N 0.233 118.937 118.700 0.007 0.000 2.572 125 N HA 0.050 4.790 4.740 -0.000 0.000 0.287 125 N C -0.345 174.812 175.510 -0.589 0.000 1.136 125 N CA -0.308 52.665 53.050 -0.128 0.000 0.900 125 N CB 1.184 39.642 38.487 -0.050 0.000 1.484 125 N HN 0.649 nan 8.380 nan 0.000 0.526 126 N N 2.381 120.696 118.700 -0.642 0.000 2.585 126 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 126 N C 1.078 175.935 175.510 -1.089 0.000 1.102 126 N CA 0.754 52.992 53.050 -1.352 0.000 0.920 126 N CB -0.319 37.990 38.487 -0.297 0.000 0.963 126 N HN 0.552 nan 8.380 nan 0.000 0.447 127 Y N 0.953 120.896 120.300 -0.594 0.000 2.439 127 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 127 Y C 0.937 176.638 175.900 -0.333 0.000 1.130 127 Y CA 0.862 58.774 58.100 -0.313 0.000 1.254 127 Y CB -0.056 38.310 38.460 -0.157 0.000 1.000 127 Y HN -0.002 nan 8.280 nan 0.000 0.554 128 D N -0.611 119.519 120.400 -0.449 0.000 2.178 128 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 128 D C 1.333 177.557 176.300 -0.127 0.000 0.980 128 D CA 1.864 55.728 54.000 -0.227 0.000 0.842 128 D CB -0.561 40.190 40.800 -0.083 0.000 0.948 128 D HN 0.748 nan 8.370 nan 0.000 0.472 129 W N -2.011 119.215 121.300 -0.124 0.000 2.998 129 W HA 0.426 5.086 4.660 -0.000 0.000 0.336 129 W C 1.277 177.743 176.519 -0.089 0.000 1.112 129 W CA -0.544 56.725 57.345 -0.127 0.000 1.682 129 W CB -0.772 28.597 29.460 -0.151 0.000 1.065 129 W HN -0.200 nan 8.180 nan 0.000 0.570 130 F N 0.635 120.446 119.950 -0.232 0.000 2.694 130 F HA 0.321 4.848 4.527 -0.000 0.000 0.292 130 F C 2.365 177.931 175.800 -0.389 0.000 1.121 130 F CA 0.386 58.256 58.000 -0.216 0.000 1.352 130 F CB 0.251 39.113 39.000 -0.231 0.000 1.107 130 F HN 0.040 nan 8.300 nan 0.000 0.597 131 G N 0.658 109.133 108.800 -0.541 0.000 2.421 131 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 131 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 131 G C 0.732 175.418 174.900 -0.357 0.000 1.143 131 G CA 0.712 45.273 45.100 -0.899 0.000 0.784 131 G HN 0.531 nan 8.290 nan 0.000 0.541 132 N N -1.395 117.185 118.700 -0.200 0.000 2.401 132 N HA 0.304 5.044 4.740 -0.000 0.000 0.264 132 N C 0.117 175.625 175.510 -0.004 0.000 1.238 132 N CA -0.324 52.682 53.050 -0.073 0.000 0.889 132 N CB 0.328 38.789 38.487 -0.043 0.000 1.196 132 N HN 0.182 nan 8.380 nan 0.000 0.511 133 M N 1.722 121.331 119.600 0.016 0.000 2.101 133 M HA 0.226 4.706 4.480 -0.000 0.000 0.340 133 M C -0.550 175.776 176.300 0.043 0.000 1.057 133 M CA -0.639 54.704 55.300 0.072 0.000 0.984 133 M CB 0.978 33.683 32.600 0.175 0.000 1.560 133 M HN 0.100 nan 8.290 nan 0.000 0.435 134 N N 3.274 122.003 118.700 0.048 0.000 2.407 134 N HA -0.051 4.689 4.740 -0.000 0.000 0.250 134 N C 0.806 176.356 175.510 0.067 0.000 1.236 134 N CA 0.176 53.251 53.050 0.041 0.000 0.879 134 N CB 1.333 39.843 38.487 0.038 0.000 1.088 134 N HN 0.772 nan 8.380 nan 0.000 0.450 135 V N 5.486 125.433 119.914 0.054 0.000 2.332 135 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 135 V C 2.221 178.388 176.094 0.123 0.000 1.055 135 V CA 1.678 64.035 62.300 0.094 0.000 1.038 135 V CB -0.391 31.467 31.823 0.059 0.000 0.651 135 V HN 0.666 nan 8.190 nan 0.000 0.450 136 L N -0.181 121.084 121.223 0.069 0.000 2.079 136 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 136 L C 2.607 179.503 176.870 0.044 0.000 1.081 136 L CA 2.166 57.034 54.840 0.046 0.000 0.752 136 L CB -1.158 40.916 42.059 0.025 0.000 0.896 136 L HN 0.366 nan 8.230 nan 0.000 0.433 137 T N -0.219 114.373 114.554 0.063 0.000 2.708 137 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 137 T C 1.586 176.324 174.700 0.062 0.000 1.037 137 T CA 1.463 63.596 62.100 0.055 0.000 1.146 137 T CB -0.356 68.552 68.868 0.068 0.000 0.865 137 T HN 0.220 nan 8.240 nan 0.000 0.435 138 F N 2.003 121.925 119.950 -0.046 0.000 2.051 138 F HA -0.032 4.495 4.527 -0.000 0.000 0.296 138 F C 1.994 177.752 175.800 -0.068 0.000 1.122 138 F CA 1.109 59.062 58.000 -0.078 0.000 1.201 138 F CB -0.737 38.211 39.000 -0.088 0.000 0.978 138 F HN 0.025 nan 8.300 nan 0.000 0.472 139 L N 0.362 121.504 121.223 -0.135 0.000 2.051 139 L HA -0.283 4.057 4.340 -0.000 0.000 0.214 139 L C 2.662 179.398 176.870 -0.224 0.000 1.076 139 L CA 2.284 56.995 54.840 -0.215 0.000 0.758 139 L CB -0.771 41.282 42.059 -0.009 0.000 0.890 139 L HN 0.301 nan 8.230 nan 0.000 0.433 140 R N -0.750 119.663 120.500 -0.145 0.000 2.074 140 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 140 R C 1.676 177.885 176.300 -0.152 0.000 1.137 140 R CA 0.925 56.946 56.100 -0.131 0.000 0.998 140 R CB -0.741 29.512 30.300 -0.077 0.000 0.895 140 R HN 0.052 nan 8.270 nan 0.000 0.442 141 D N 0.605 120.938 120.400 -0.110 0.000 2.182 141 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 141 D C 1.662 177.946 176.300 -0.028 0.000 0.986 141 D CA 1.530 55.494 54.000 -0.060 0.000 0.847 141 D CB 0.159 40.944 40.800 -0.026 0.000 0.942 141 D HN 0.354 nan 8.370 nan 0.000 0.467 142 I N -1.304 119.172 120.570 -0.157 0.000 3.673 142 I HA 0.136 4.306 4.170 -0.000 0.000 0.281 142 I C 2.400 178.452 176.117 -0.109 0.000 1.182 142 I CA 0.357 61.605 61.300 -0.086 0.000 1.391 142 I CB -0.255 37.554 38.000 -0.318 0.000 1.383 142 I HN -0.046 nan 8.210 nan 0.000 0.456 143 G N 2.688 111.235 108.800 -0.421 0.000 2.450 143 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 143 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 143 G C 1.597 176.453 174.900 -0.074 0.000 1.130 143 G CA 1.258 46.175 45.100 -0.305 0.000 0.760 143 G HN 0.494 nan 8.290 nan 0.000 0.557 144 K N -0.347 119.960 120.400 -0.154 0.000 2.280 144 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 144 K C 1.691 178.175 176.600 -0.194 0.000 1.047 144 K CA 1.317 57.486 56.287 -0.197 0.000 0.942 144 K CB -0.339 31.972 32.500 -0.314 0.000 0.739 144 K HN 0.330 nan 8.250 nan 0.000 0.457 145 H N -0.607 118.505 119.070 0.071 0.000 2.548 145 H HA 0.156 4.712 4.556 -0.000 0.000 0.265 145 H C -0.372 174.903 175.328 -0.088 0.000 0.969 145 H CA 0.176 56.221 56.048 -0.005 0.000 1.155 145 H CB 0.011 29.751 29.762 -0.035 0.000 1.394 145 H HN 0.081 nan 8.280 nan 0.000 0.570 146 F N 0.355 120.296 119.950 -0.015 0.000 2.443 146 F HA 0.297 4.824 4.527 -0.000 0.000 0.335 146 F C 0.639 176.418 175.800 -0.035 0.000 1.104 146 F CA -0.828 57.150 58.000 -0.037 0.000 1.013 146 F CB 1.828 40.778 39.000 -0.084 0.000 1.136 146 F HN -0.272 nan 8.300 nan 0.000 0.470 147 S N 2.137 117.900 115.700 0.106 0.000 2.433 147 S HA 0.385 4.855 4.470 -0.000 0.000 0.310 147 S C 0.810 175.478 174.600 0.114 0.000 1.097 147 S CA -0.682 57.567 58.200 0.081 0.000 1.103 147 S CB 0.961 64.181 63.200 0.035 0.000 0.992 147 S HN 0.452 nan 8.310 nan 0.000 0.469 148 V N 5.776 125.770 119.914 0.133 0.000 2.392 148 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 148 V C 2.342 178.539 176.094 0.172 0.000 1.059 148 V CA 1.804 64.222 62.300 0.197 0.000 1.051 148 V CB -0.736 31.208 31.823 0.202 0.000 0.658 148 V HN 0.794 nan 8.190 nan 0.000 0.455 149 N N 1.093 119.859 118.700 0.110 0.000 2.104 149 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 149 N C 1.948 177.509 175.510 0.086 0.000 1.024 149 N CA 2.051 55.152 53.050 0.084 0.000 0.853 149 N CB -0.250 38.270 38.487 0.056 0.000 1.008 149 N HN 0.821 nan 8.380 nan 0.000 0.424 150 Q N -0.465 119.382 119.800 0.079 0.000 2.402 150 Q HA 0.176 4.516 4.340 -0.000 0.000 0.206 150 Q C 1.736 177.791 176.000 0.092 0.000 0.919 150 Q CA 0.260 56.104 55.803 0.069 0.000 0.923 150 Q CB -0.034 28.726 28.738 0.037 0.000 1.048 150 Q HN 0.269 nan 8.270 nan 0.000 0.515 151 M N 0.312 119.987 119.600 0.124 0.000 2.254 151 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 151 M C 1.606 178.039 176.300 0.222 0.000 1.066 151 M CA 0.872 56.245 55.300 0.121 0.000 1.123 151 M CB 0.055 32.676 32.600 0.034 0.000 1.388 151 M HN 0.246 nan 8.290 nan 0.000 0.425 152 I N 1.189 121.908 120.570 0.248 0.000 2.353 152 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 152 I C 1.568 177.757 176.117 0.120 0.000 1.119 152 I CA 1.424 62.847 61.300 0.205 0.000 1.417 152 I CB -1.555 36.522 38.000 0.128 0.000 1.078 152 I HN 0.436 nan 8.210 nan 0.000 0.421 153 N N 0.790 119.548 118.700 0.096 0.000 2.449 153 N HA -0.070 4.670 4.740 -0.000 0.000 0.191 153 N C 0.533 176.083 175.510 0.067 0.000 1.161 153 N CA 0.205 53.296 53.050 0.069 0.000 0.863 153 N CB -0.216 38.307 38.487 0.060 0.000 0.980 153 N HN -0.009 nan 8.380 nan 0.000 0.458 154 K N 1.071 121.516 120.400 0.076 0.000 2.416 154 K HA 0.009 4.329 4.320 -0.000 0.000 0.283 154 K C 0.500 177.106 176.600 0.009 0.000 1.037 154 K CA 0.110 56.437 56.287 0.067 0.000 0.995 154 K CB 1.021 33.565 32.500 0.072 0.000 0.938 154 K HN 0.124 nan 8.250 nan 0.000 0.475 155 E N 2.526 122.737 120.200 0.019 0.000 2.070 155 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 155 E C 1.696 178.016 176.600 -0.466 0.000 1.004 155 E CA 2.069 58.423 56.400 -0.078 0.000 0.805 155 E CB -0.128 29.642 29.700 0.117 0.000 0.744 155 E HN 0.718 nan 8.360 nan 0.000 0.451 156 A N -0.090 122.428 122.820 -0.503 0.000 1.986 156 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 156 A C 2.196 179.495 177.584 -0.474 0.000 1.171 156 A CA 2.110 53.660 52.037 -0.813 0.000 0.640 156 A CB -0.410 18.486 19.000 -0.173 0.000 0.811 156 A HN 0.278 nan 8.150 nan 0.000 0.451 157 V N -4.549 115.238 119.914 -0.211 0.000 3.556 157 V HA 0.278 4.398 4.120 -0.000 0.000 0.287 157 V C 1.589 177.657 176.094 -0.043 0.000 1.422 157 V CA 0.881 63.139 62.300 -0.069 0.000 1.038 157 V CB -0.325 31.549 31.823 0.085 0.000 0.850 157 V HN 0.374 nan 8.190 nan 0.000 0.437 158 K N 0.480 120.838 120.400 -0.071 0.000 2.360 158 K HA -0.209 4.111 4.320 -0.000 0.000 0.201 158 K C 1.956 178.538 176.600 -0.031 0.000 1.046 158 K CA 1.937 58.207 56.287 -0.028 0.000 0.940 158 K CB 0.063 32.551 32.500 -0.021 0.000 0.748 158 K HN 0.643 nan 8.250 nan 0.000 0.465 159 Q N -0.177 119.588 119.800 -0.059 0.000 2.033 159 Q HA 0.003 4.343 4.340 -0.000 0.000 0.196 159 Q C 1.801 177.795 176.000 -0.010 0.000 0.970 159 Q CA 0.982 56.770 55.803 -0.026 0.000 0.828 159 Q CB 0.016 28.740 28.738 -0.024 0.000 0.895 159 Q HN 0.097 nan 8.270 nan 0.000 0.440 160 R N 0.250 120.742 120.500 -0.013 0.000 2.241 160 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 160 R C 1.853 178.146 176.300 -0.011 0.000 1.101 160 R CA 0.847 56.946 56.100 -0.002 0.000 0.995 160 R CB -0.273 30.032 30.300 0.009 0.000 0.870 160 R HN 0.328 nan 8.270 nan 0.000 0.463 161 L N -0.154 121.060 121.223 -0.015 0.000 2.276 161 L HA 0.025 4.365 4.340 -0.000 0.000 0.194 161 L C 0.813 177.673 176.870 -0.018 0.000 1.099 161 L CA 0.575 55.398 54.840 -0.028 0.000 0.800 161 L CB -0.296 41.746 42.059 -0.028 0.000 0.994 161 L HN 0.026 nan 8.230 nan 0.000 0.475 162 N N 0.722 119.417 118.700 -0.007 0.000 2.535 162 N HA 0.028 4.768 4.740 -0.000 0.000 0.203 162 N C -0.321 175.190 175.510 0.001 0.000 1.301 162 N CA 0.332 53.381 53.050 -0.002 0.000 0.859 162 N CB -0.022 38.468 38.487 0.005 0.000 1.055 162 N HN 0.191 nan 8.380 nan 0.000 0.457 163 R N -0.629 119.871 120.500 -0.001 0.000 2.854 163 R HA 0.259 4.599 4.340 -0.000 0.000 0.271 163 R C 0.101 176.401 176.300 0.001 0.000 0.996 163 R CA -0.623 55.478 56.100 0.003 0.000 0.961 163 R CB 1.220 31.524 30.300 0.007 0.000 1.182 163 R HN -0.043 nan 8.270 nan 0.000 0.479 164 E N 0.305 120.507 120.200 0.004 0.000 2.526 164 E HA -0.020 4.330 4.350 -0.000 0.000 0.208 164 E C 0.080 176.683 176.600 0.006 0.000 0.997 164 E CA 0.384 56.786 56.400 0.003 0.000 0.961 164 E CB 0.415 30.117 29.700 0.004 0.000 1.030 164 E HN 0.558 nan 8.360 nan 0.000 0.483 165 D N -1.392 119.013 120.400 0.008 0.000 2.423 165 D HA 0.019 4.659 4.640 -0.000 0.000 0.212 165 D C 0.792 177.099 176.300 0.012 0.000 1.060 165 D CA 0.224 54.230 54.000 0.011 0.000 0.872 165 D CB 0.110 40.918 40.800 0.013 0.000 1.012 165 D HN 0.092 nan 8.370 nan 0.000 0.503 166 Q N -0.432 119.375 119.800 0.011 0.000 2.633 166 Q HA 0.694 5.034 4.340 -0.000 0.000 0.208 166 Q C -0.230 175.773 176.000 0.006 0.000 1.010 166 Q CA -0.976 54.834 55.803 0.012 0.000 0.982 166 Q CB 2.006 30.752 28.738 0.014 0.000 1.334 166 Q HN 0.249 nan 8.270 nan 0.000 0.508 167 G N 0.079 108.883 108.800 0.007 0.000 2.404 167 G HA2 0.409 4.369 3.960 -0.000 0.000 0.298 167 G HA3 0.409 4.369 3.960 -0.000 0.000 0.298 167 G C -2.122 172.782 174.900 0.007 0.000 1.577 167 G CA -0.660 44.440 45.100 -0.001 0.000 0.847 167 G HN 0.477 nan 8.290 nan 0.000 0.598 168 I N 1.091 121.658 120.570 -0.005 0.000 2.608 168 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 168 I C 0.593 176.724 176.117 0.023 0.000 1.049 168 I CA -0.794 60.517 61.300 0.019 0.000 1.063 168 I CB 2.143 40.163 38.000 0.033 0.000 1.248 168 I HN 0.812 nan 8.210 nan 0.000 0.424 169 S N 5.159 120.903 115.700 0.072 0.000 2.669 169 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 169 S C 0.685 175.397 174.600 0.187 0.000 1.225 169 S CA -0.396 57.873 58.200 0.114 0.000 0.991 169 S CB 1.050 64.321 63.200 0.119 0.000 0.987 169 S HN 0.681 nan 8.310 nan 0.000 0.552 170 F N 1.495 121.495 119.950 0.084 0.000 2.293 170 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 170 F C 2.229 178.136 175.800 0.179 0.000 1.086 170 F CA 1.719 59.813 58.000 0.157 0.000 1.375 170 F CB -0.951 38.111 39.000 0.103 0.000 1.045 170 F HN 0.708 nan 8.300 nan 0.000 0.516 171 T N 0.097 114.848 114.554 0.329 0.000 2.614 171 T HA -0.219 4.131 4.350 -0.000 0.000 0.263 171 T C 1.726 176.509 174.700 0.138 0.000 1.055 171 T CA 1.939 64.172 62.100 0.221 0.000 1.162 171 T CB -0.377 68.590 68.868 0.165 0.000 0.863 171 T HN 0.341 nan 8.240 nan 0.000 0.414 172 E N -0.006 120.278 120.200 0.140 0.000 2.274 172 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 172 E C 1.695 178.386 176.600 0.153 0.000 0.996 172 E CA 0.318 56.796 56.400 0.131 0.000 0.840 172 E CB -0.170 29.581 29.700 0.086 0.000 0.772 172 E HN 0.394 nan 8.360 nan 0.000 0.491 173 F N 1.124 121.045 119.950 -0.049 0.000 2.407 173 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 173 F C 2.089 177.791 175.800 -0.163 0.000 1.097 173 F CA 1.279 59.215 58.000 -0.108 0.000 1.422 173 F CB 0.083 38.977 39.000 -0.176 0.000 1.067 173 F HN -0.102 nan 8.300 nan 0.000 0.539 174 S N -1.675 113.886 115.700 -0.232 0.000 2.556 174 S HA -0.058 4.412 4.470 -0.000 0.000 0.216 174 S C 1.796 176.309 174.600 -0.145 0.000 0.970 174 S CA -0.206 57.813 58.200 -0.302 0.000 0.912 174 S CB -1.204 61.851 63.200 -0.241 0.000 0.790 174 S HN 0.491 nan 8.310 nan 0.000 0.504 175 Y N 3.474 123.684 120.300 -0.149 0.000 2.097 175 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 175 Y C 2.277 178.151 175.900 -0.044 0.000 1.152 175 Y CA 1.975 60.031 58.100 -0.074 0.000 1.136 175 Y CB -0.869 37.581 38.460 -0.016 0.000 0.975 175 Y HN 0.416 nan 8.280 nan 0.000 0.498 176 N N -0.005 118.721 118.700 0.042 0.000 2.069 176 N HA -0.251 4.489 4.740 -0.000 0.000 0.196 176 N C 1.517 177.001 175.510 -0.044 0.000 1.024 176 N CA 2.244 55.313 53.050 0.033 0.000 0.869 176 N CB -0.505 37.998 38.487 0.026 0.000 1.035 176 N HN 0.333 nan 8.380 nan 0.000 0.434 177 L N -0.205 120.862 121.223 -0.260 0.000 2.042 177 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 177 L C 2.101 179.009 176.870 0.062 0.000 1.076 177 L CA 1.035 55.629 54.840 -0.410 0.000 0.749 177 L CB -0.849 40.827 42.059 -0.639 0.000 0.893 177 L HN 0.226 nan 8.230 nan 0.000 0.432 178 L N -1.021 120.192 121.223 -0.016 0.000 2.017 178 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 178 L C 2.655 179.735 176.870 0.350 0.000 1.073 178 L CA 1.665 56.563 54.840 0.097 0.000 0.745 178 L CB -0.890 40.920 42.059 -0.414 0.000 0.894 178 L HN 0.383 nan 8.230 nan 0.000 0.432 179 Q N -0.910 118.904 119.800 0.023 0.000 2.119 179 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 179 Q C 2.163 178.332 176.000 0.283 0.000 0.972 179 Q CA 1.353 57.237 55.803 0.135 0.000 0.847 179 Q CB -0.281 28.484 28.738 0.045 0.000 0.903 179 Q HN 0.521 nan 8.270 nan 0.000 0.433 180 G N -0.099 108.879 108.800 0.296 0.000 2.446 180 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 180 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 180 G C 1.146 176.277 174.900 0.384 0.000 1.168 180 G CA 0.918 46.240 45.100 0.370 0.000 0.771 180 G HN 0.489 nan 8.290 nan 0.000 0.551 181 Y N 2.078 122.559 120.300 0.302 0.000 2.181 181 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 181 Y C 2.438 178.384 175.900 0.075 0.000 1.146 181 Y CA 1.682 59.915 58.100 0.222 0.000 1.164 181 Y CB -0.260 38.425 38.460 0.375 0.000 0.982 181 Y HN 0.203 nan 8.280 nan 0.000 0.515 182 D N -0.205 120.281 120.400 0.144 0.000 2.133 182 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 182 D C 2.055 178.264 176.300 -0.153 0.000 1.001 182 D CA 1.575 55.556 54.000 -0.031 0.000 0.844 182 D CB -0.832 40.121 40.800 0.255 0.000 0.944 182 D HN 0.345 nan 8.370 nan 0.000 0.447 183 F N 1.482 121.390 119.950 -0.070 0.000 2.095 183 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 183 F C 2.265 177.977 175.800 -0.147 0.000 1.104 183 F CA 1.195 59.198 58.000 0.005 0.000 1.232 183 F CB -0.905 38.187 39.000 0.153 0.000 0.987 183 F HN -0.047 nan 8.300 nan 0.000 0.475 184 A N -0.808 122.007 122.820 -0.009 0.000 1.902 184 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 184 A C 2.547 179.948 177.584 -0.306 0.000 1.181 184 A CA 1.706 53.663 52.037 -0.132 0.000 0.623 184 A CB -1.756 17.190 19.000 -0.089 0.000 0.818 184 A HN 0.596 nan 8.150 nan 0.000 0.443 185 C N -0.515 118.370 119.300 -0.691 0.000 2.432 185 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 185 C C 2.638 177.209 174.990 -0.698 0.000 1.249 185 C CA 1.237 59.675 59.018 -0.967 0.000 1.725 185 C CB -1.564 25.119 27.740 -1.762 0.000 2.028 185 C HN 0.588 nan 8.230 nan 0.000 0.477 186 L N 1.406 122.306 121.223 -0.540 0.000 2.056 186 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 186 L C 2.706 179.510 176.870 -0.111 0.000 1.078 186 L CA 1.939 56.622 54.840 -0.263 0.000 0.749 186 L CB -0.944 40.955 42.059 -0.267 0.000 0.901 186 L HN 0.554 nan 8.230 nan 0.000 0.433 187 N N 0.957 119.612 118.700 -0.075 0.000 2.289 187 N HA -0.242 4.498 4.740 -0.000 0.000 0.184 187 N C 1.762 177.139 175.510 -0.221 0.000 1.016 187 N CA 1.341 54.357 53.050 -0.058 0.000 0.872 187 N CB 0.114 38.566 38.487 -0.059 0.000 0.973 187 N HN 0.344 nan 8.380 nan 0.000 0.433 188 K N 0.244 120.420 120.400 -0.374 0.000 2.314 188 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 188 K C 1.789 178.167 176.600 -0.370 0.000 1.045 188 K CA 0.583 56.587 56.287 -0.471 0.000 0.988 188 K CB 0.168 32.293 32.500 -0.625 0.000 0.783 188 K HN 0.388 nan 8.250 nan 0.000 0.484 189 Q N -1.980 117.575 119.800 -0.410 0.000 2.280 189 Q HA 0.040 4.380 4.340 -0.000 0.000 0.228 189 Q C 0.222 175.838 176.000 -0.640 0.000 0.857 189 Q CA 0.014 55.491 55.803 -0.544 0.000 0.939 189 Q CB 0.404 28.710 28.738 -0.719 0.000 1.114 189 Q HN 0.212 nan 8.270 nan 0.000 0.514 190 Y N -0.260 119.975 120.300 -0.109 0.000 2.476 190 Y HA 0.409 4.959 4.550 -0.000 0.000 0.261 190 Y C 1.194 177.073 175.900 -0.034 0.000 1.077 190 Y CA -0.067 58.000 58.100 -0.055 0.000 1.240 190 Y CB 1.563 40.000 38.460 -0.039 0.000 1.317 190 Y HN 0.205 nan 8.280 nan 0.000 0.540 191 G N 0.857 109.694 108.800 0.062 0.000 2.143 191 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 191 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 191 G C -0.107 174.858 174.900 0.108 0.000 0.991 191 G CA 0.197 45.326 45.100 0.049 0.000 0.689 191 G HN 0.105 nan 8.290 nan 0.000 0.522 192 V N 1.098 121.105 119.914 0.155 0.000 2.458 192 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 192 V C 1.775 178.061 176.094 0.321 0.000 1.009 192 V CA 0.810 63.242 62.300 0.219 0.000 1.091 192 V CB 1.166 33.138 31.823 0.249 0.000 0.960 192 V HN 1.056 nan 8.190 nan 0.000 0.476 193 V N 3.137 123.224 119.914 0.288 0.000 3.528 193 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 193 V C -0.057 176.323 176.094 0.478 0.000 1.404 193 V CA 0.101 62.612 62.300 0.352 0.000 1.065 193 V CB 0.553 32.554 31.823 0.297 0.000 0.904 193 V HN 0.541 nan 8.190 nan 0.000 0.435 194 L N 1.021 122.435 121.223 0.318 0.000 2.472 194 L HA 0.682 5.022 4.340 -0.000 0.000 0.260 194 L C -1.108 175.586 176.870 -0.293 0.000 0.963 194 L CA -0.462 54.445 54.840 0.111 0.000 0.829 194 L CB 2.245 44.255 42.059 -0.081 0.000 1.348 194 L HN 0.353 nan 8.230 nan 0.000 0.408 195 Q N 4.564 124.070 119.800 -0.490 0.000 2.323 195 Q HA 0.741 5.081 4.340 -0.000 0.000 0.271 195 Q C -1.534 174.141 176.000 -0.542 0.000 1.048 195 Q CA -0.742 54.530 55.803 -0.884 0.000 0.792 195 Q CB 2.146 30.047 28.738 -1.396 0.000 1.280 195 Q HN 0.770 nan 8.270 nan 0.000 0.441 196 I N -0.455 119.799 120.570 -0.528 0.000 2.910 196 I HA 1.032 5.202 4.170 -0.000 0.000 0.310 196 I C -0.112 175.830 176.117 -0.290 0.000 1.043 196 I CA -0.755 60.359 61.300 -0.310 0.000 1.053 196 I CB 2.349 40.209 38.000 -0.232 0.000 1.242 196 I HN 0.723 nan 8.210 nan 0.000 0.452 197 G N 1.074 109.776 108.800 -0.163 0.000 2.315 197 G HA2 0.453 4.413 3.960 -0.000 0.000 0.294 197 G HA3 0.453 4.413 3.960 -0.000 0.000 0.294 197 G C -0.710 174.154 174.900 -0.060 0.000 1.300 197 G CA -0.356 44.659 45.100 -0.142 0.000 0.843 197 G HN 1.037 nan 8.290 nan 0.000 0.527 198 G N -0.734 108.040 108.800 -0.043 0.000 2.664 198 G HA2 0.486 4.446 3.960 -0.000 0.000 0.242 198 G HA3 0.486 4.446 3.960 -0.000 0.000 0.242 198 G C 1.543 176.446 174.900 0.004 0.000 1.225 198 G CA 1.154 46.237 45.100 -0.029 0.000 0.849 198 G HN 1.824 nan 8.290 nan 0.000 0.581 199 S N -0.220 115.460 115.700 -0.033 0.000 2.419 199 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 199 S C 1.663 176.259 174.600 -0.006 0.000 1.019 199 S CA 1.752 59.940 58.200 -0.021 0.000 0.982 199 S CB -0.240 62.884 63.200 -0.127 0.000 0.789 199 S HN 0.749 nan 8.310 nan 0.000 0.490 200 D N 0.552 120.910 120.400 -0.070 0.000 2.312 200 D HA -0.116 4.524 4.640 -0.000 0.000 0.211 200 D C 1.459 177.916 176.300 0.262 0.000 0.964 200 D CA 0.581 54.572 54.000 -0.015 0.000 0.877 200 D CB -0.350 40.442 40.800 -0.012 0.000 0.924 200 D HN 0.369 nan 8.370 nan 0.000 0.515 201 Q N -0.695 119.216 119.800 0.185 0.000 2.360 201 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 201 Q C 1.551 177.674 176.000 0.206 0.000 0.915 201 Q CA -0.260 55.649 55.803 0.176 0.000 0.943 201 Q CB -0.262 28.514 28.738 0.063 0.000 1.064 201 Q HN 0.534 nan 8.270 nan 0.000 0.511 202 W N 1.501 122.859 121.300 0.096 0.000 2.318 202 W HA -0.218 4.442 4.660 -0.000 0.000 0.313 202 W C 1.570 178.164 176.519 0.125 0.000 1.221 202 W CA 2.154 59.556 57.345 0.094 0.000 1.266 202 W CB -0.593 28.922 29.460 0.092 0.000 1.150 202 W HN 0.205 nan 8.180 nan 0.000 0.496 203 G N 0.922 109.916 108.800 0.324 0.000 2.440 203 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 203 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 203 G C 1.386 176.332 174.900 0.078 0.000 1.154 203 G CA 1.240 46.454 45.100 0.191 0.000 0.767 203 G HN 0.271 nan 8.290 nan 0.000 0.552 204 N N 0.519 119.292 118.700 0.123 0.000 2.244 204 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 204 N C 2.222 177.778 175.510 0.077 0.000 1.016 204 N CA 0.646 53.776 53.050 0.133 0.000 0.866 204 N CB -0.086 38.518 38.487 0.194 0.000 0.980 204 N HN 0.368 nan 8.380 nan 0.000 0.430 205 I N 0.733 121.288 120.570 -0.026 0.000 2.233 205 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 205 I C 1.976 178.033 176.117 -0.100 0.000 1.093 205 I CA 0.960 62.224 61.300 -0.061 0.000 1.380 205 I CB -0.575 37.309 38.000 -0.194 0.000 1.067 205 I HN 0.052 nan 8.210 nan 0.000 0.413 206 T N 0.451 114.809 114.554 -0.326 0.000 2.652 206 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 206 T C 2.094 176.705 174.700 -0.149 0.000 1.039 206 T CA 1.972 63.874 62.100 -0.330 0.000 1.153 206 T CB -0.264 68.364 68.868 -0.399 0.000 0.863 206 T HN 0.278 nan 8.240 nan 0.000 0.428 207 S N 0.882 116.545 115.700 -0.061 0.000 2.400 207 S HA -0.066 4.404 4.470 -0.000 0.000 0.232 207 S C 2.312 176.923 174.600 0.019 0.000 1.025 207 S CA 1.115 59.309 58.200 -0.010 0.000 0.993 207 S CB -0.693 62.604 63.200 0.162 0.000 0.808 207 S HN 0.665 nan 8.310 nan 0.000 0.478 208 G N 0.720 109.580 108.800 0.100 0.000 2.572 208 G HA2 0.051 4.011 3.960 -0.000 0.000 0.216 208 G HA3 0.051 4.011 3.960 -0.000 0.000 0.216 208 G C 1.226 176.043 174.900 -0.139 0.000 1.133 208 G CA 0.111 45.304 45.100 0.155 0.000 0.791 208 G HN 0.494 nan 8.290 nan 0.000 0.538 209 I N 0.479 120.940 120.570 -0.182 0.000 2.400 209 I HA -0.018 4.152 4.170 -0.000 0.000 0.248 209 I C 1.921 177.850 176.117 -0.314 0.000 1.109 209 I CA 0.727 61.817 61.300 -0.350 0.000 1.425 209 I CB -0.010 37.837 38.000 -0.256 0.000 1.094 209 I HN 0.004 nan 8.210 nan 0.000 0.425 210 D N 0.831 121.080 120.400 -0.251 0.000 2.183 210 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 210 D C 2.073 178.198 176.300 -0.291 0.000 0.969 210 D CA 1.008 54.854 54.000 -0.256 0.000 0.842 210 D CB 0.076 40.729 40.800 -0.246 0.000 0.957 210 D HN 0.179 nan 8.370 nan 0.000 0.484 211 L N 0.983 122.039 121.223 -0.278 0.000 2.093 211 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 211 L C 2.173 178.874 176.870 -0.282 0.000 1.085 211 L CA 1.575 56.258 54.840 -0.261 0.000 0.755 211 L CB -0.716 41.310 42.059 -0.055 0.000 0.904 211 L HN -0.123 nan 8.230 nan 0.000 0.435 212 T N -0.592 113.795 114.554 -0.279 0.000 2.821 212 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 212 T C 1.991 176.541 174.700 -0.249 0.000 1.046 212 T CA 1.486 63.431 62.100 -0.259 0.000 1.139 212 T CB -0.191 68.442 68.868 -0.391 0.000 0.871 212 T HN 0.354 nan 8.240 nan 0.000 0.454 213 R N 0.838 121.175 120.500 -0.271 0.000 2.090 213 R HA 0.065 4.405 4.340 -0.000 0.000 0.228 213 R C 2.306 178.467 176.300 -0.233 0.000 1.110 213 R CA 0.968 56.931 56.100 -0.228 0.000 0.973 213 R CB 0.029 30.195 30.300 -0.222 0.000 0.869 213 R HN 0.265 nan 8.270 nan 0.000 0.440 214 R N -0.262 120.058 120.500 -0.299 0.000 2.193 214 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 214 R C 1.540 177.589 176.300 -0.418 0.000 1.055 214 R CA 0.452 56.348 56.100 -0.341 0.000 0.995 214 R CB 0.218 30.259 30.300 -0.432 0.000 0.893 214 R HN 0.209 nan 8.270 nan 0.000 0.459 215 L N -0.893 120.038 121.223 -0.486 0.000 2.537 215 L HA 0.112 4.452 4.340 -0.000 0.000 0.224 215 L C 1.003 177.497 176.870 -0.627 0.000 1.065 215 L CA 1.164 55.649 54.840 -0.592 0.000 0.860 215 L CB -0.055 41.553 42.059 -0.751 0.000 1.086 215 L HN 0.257 nan 8.230 nan 0.000 0.482 216 H N -0.625 118.352 119.070 -0.155 0.000 3.233 216 H HA 0.221 4.777 4.556 -0.000 0.000 0.263 216 H C 0.089 175.343 175.328 -0.124 0.000 1.168 216 H CA -0.167 55.803 56.048 -0.131 0.000 1.159 216 H CB 0.751 30.426 29.762 -0.146 0.000 1.593 216 H HN 0.043 nan 8.280 nan 0.000 0.580 217 Q N 0.710 120.469 119.800 -0.067 0.000 2.457 217 Q HA -0.231 4.109 4.340 -0.000 0.000 0.283 217 Q C -0.744 175.213 176.000 -0.071 0.000 1.234 217 Q CA 0.632 56.389 55.803 -0.076 0.000 0.877 217 Q CB -2.231 26.474 28.738 -0.055 0.000 1.250 217 Q HN 0.599 nan 8.270 nan 0.000 0.481 218 N N 0.168 118.817 118.700 -0.086 0.000 2.319 218 N HA 0.334 5.074 4.740 -0.000 0.000 0.305 218 N C -0.797 174.603 175.510 -0.185 0.000 1.103 218 N CA -0.820 52.167 53.050 -0.105 0.000 0.815 218 N CB 1.239 39.676 38.487 -0.084 0.000 1.288 218 N HN 0.107 nan 8.380 nan 0.000 0.493 219 Q N 2.860 122.537 119.800 -0.205 0.000 2.421 219 Q HA 0.263 4.603 4.340 -0.000 0.000 0.242 219 Q C -0.529 175.148 176.000 -0.539 0.000 1.024 219 Q CA -0.650 54.936 55.803 -0.362 0.000 0.891 219 Q CB 0.583 29.121 28.738 -0.333 0.000 1.222 219 Q HN 0.517 nan 8.270 nan 0.000 0.483 220 V N 0.911 120.491 119.914 -0.557 0.000 3.336 220 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 220 V C -0.578 175.127 176.094 -0.648 0.000 1.088 220 V CA -0.595 61.441 62.300 -0.440 0.000 1.033 220 V CB 0.899 32.421 31.823 -0.501 0.000 1.181 220 V HN 0.552 nan 8.190 nan 0.000 0.449 221 F N -0.886 119.122 119.950 0.098 0.000 2.640 221 F HA 0.921 5.448 4.527 -0.000 0.000 0.324 221 F C 0.581 176.458 175.800 0.128 0.000 1.077 221 F CA -0.338 57.710 58.000 0.079 0.000 0.965 221 F CB 2.116 41.146 39.000 0.051 0.000 1.351 221 F HN 0.912 nan 8.300 nan 0.000 0.487 222 G N 0.946 109.882 108.800 0.226 0.000 2.701 222 G HA2 0.631 4.591 3.960 -0.000 0.000 0.300 222 G HA3 0.631 4.591 3.960 -0.000 0.000 0.300 222 G C -2.446 172.504 174.900 0.083 0.000 1.410 222 G CA -0.620 44.514 45.100 0.057 0.000 1.014 222 G HN 0.754 nan 8.290 nan 0.000 0.509 223 L N 2.414 123.661 121.223 0.040 0.000 2.439 223 L HA 0.767 5.107 4.340 -0.000 0.000 0.270 223 L C -0.132 176.785 176.870 0.080 0.000 0.972 223 L CA -0.644 54.261 54.840 0.109 0.000 0.836 223 L CB 2.323 44.435 42.059 0.089 0.000 1.255 223 L HN 0.686 nan 8.230 nan 0.000 0.404 224 T N 1.943 116.594 114.554 0.161 0.000 2.823 224 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 224 T C -0.045 174.679 174.700 0.040 0.000 0.998 224 T CA -0.683 61.480 62.100 0.105 0.000 0.994 224 T CB 1.591 70.581 68.868 0.203 0.000 0.960 224 T HN 0.475 nan 8.240 nan 0.000 0.448 225 V N 0.538 120.441 119.914 -0.019 0.000 2.686 225 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 225 V C -2.448 173.572 176.094 -0.124 0.000 1.057 225 V CA -2.675 59.579 62.300 -0.077 0.000 1.012 225 V CB 0.599 32.351 31.823 -0.117 0.000 1.006 225 V HN 0.837 nan 8.190 nan 0.000 0.477 226 P HA 0.180 nan 4.420 nan 0.000 0.268 226 P C -0.246 176.903 177.300 -0.252 0.000 1.204 226 P CA -0.208 62.778 63.100 -0.190 0.000 0.768 226 P CB 0.703 32.294 31.700 -0.182 0.000 0.842 227 L N 4.304 125.417 121.223 -0.183 0.000 2.600 227 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 227 L C 0.981 177.724 176.870 -0.211 0.000 1.139 227 L CA -0.425 54.317 54.840 -0.163 0.000 0.933 227 L CB -0.502 41.496 42.059 -0.102 0.000 1.266 227 L HN 0.252 nan 8.230 nan 0.000 0.471 228 I N 2.451 122.804 120.570 -0.361 0.000 2.741 228 I HA -0.037 4.133 4.170 -0.000 0.000 0.288 228 I C 0.764 176.715 176.117 -0.277 0.000 1.192 228 I CA 0.910 61.926 61.300 -0.473 0.000 1.426 228 I CB 0.227 37.730 38.000 -0.828 0.000 1.367 228 I HN 0.532 nan 8.210 nan 0.000 0.563 229 T N 6.482 120.997 114.554 -0.066 0.000 2.887 229 T HA 0.436 4.786 4.350 -0.000 0.000 0.292 229 T C -0.231 174.660 174.700 0.318 0.000 1.087 229 T CA -0.859 61.321 62.100 0.134 0.000 1.009 229 T CB 1.476 70.407 68.868 0.104 0.000 1.203 229 T HN 0.530 nan 8.240 nan 0.000 0.518 230 K N 1.482 122.111 120.400 0.383 0.000 2.185 230 K HA 0.561 4.881 4.320 -0.000 0.000 0.271 230 K C 1.428 178.140 176.600 0.187 0.000 1.013 230 K CA -0.146 56.367 56.287 0.377 0.000 0.943 230 K CB 0.887 33.568 32.500 0.302 0.000 0.998 230 K HN 0.630 nan 8.250 nan 0.000 0.468 231 A N 2.883 125.765 122.820 0.104 0.000 1.884 231 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 231 A C 1.744 179.352 177.584 0.040 0.000 1.197 231 A CA 2.354 54.418 52.037 0.045 0.000 0.637 231 A CB -0.716 18.273 19.000 -0.018 0.000 0.827 231 A HN 1.018 nan 8.150 nan 0.000 0.450 232 D N -2.044 118.375 120.400 0.031 0.000 2.221 232 D HA 0.051 4.691 4.640 -0.000 0.000 0.204 232 D C 1.401 177.722 176.300 0.035 0.000 0.982 232 D CA 2.000 56.013 54.000 0.022 0.000 0.857 232 D CB -0.578 40.229 40.800 0.011 0.000 0.934 232 D HN 1.024 nan 8.370 nan 0.000 0.475 233 G N 0.001 108.836 108.800 0.059 0.000 2.391 233 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.204 233 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.204 233 G C 0.594 175.533 174.900 0.065 0.000 1.012 233 G CA 0.376 45.511 45.100 0.058 0.000 0.651 233 G HN 0.754 nan 8.290 nan 0.000 0.494 234 T N 0.283 114.872 114.554 0.058 0.000 2.906 234 T HA 0.308 4.658 4.350 -0.000 0.000 0.329 234 T C 0.614 175.361 174.700 0.078 0.000 1.091 234 T CA 0.907 63.037 62.100 0.050 0.000 1.127 234 T CB 1.305 70.191 68.868 0.031 0.000 1.035 234 T HN 0.679 nan 8.240 nan 0.000 0.547 235 K N 0.658 121.085 120.400 0.046 0.000 2.455 235 K HA 0.103 4.423 4.320 -0.000 0.000 0.269 235 K C -0.347 176.307 176.600 0.090 0.000 0.972 235 K CA -0.403 55.914 56.287 0.050 0.000 0.938 235 K CB 0.118 32.609 32.500 -0.016 0.000 0.931 235 K HN 0.579 nan 8.250 nan 0.000 0.507 236 F N 0.962 120.882 119.950 -0.050 0.000 2.399 236 F HA 0.392 4.919 4.527 -0.000 0.000 0.328 236 F C 0.947 176.630 175.800 -0.195 0.000 1.084 236 F CA 0.512 58.482 58.000 -0.050 0.000 1.053 236 F CB 1.426 40.421 39.000 -0.008 0.000 1.209 236 F HN 0.796 nan 8.300 nan 0.000 0.502 237 G N 3.246 111.271 108.800 -1.291 0.000 2.249 237 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.273 237 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.273 237 G C -0.187 174.239 174.900 -0.790 0.000 1.036 237 G CA 0.488 44.909 45.100 -1.133 0.000 0.824 237 G HN 0.754 nan 8.290 nan 0.000 0.504 238 K N 0.295 120.379 120.400 -0.527 0.000 2.471 238 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 238 K C 0.569 177.048 176.600 -0.202 0.000 0.938 238 K CA -0.051 56.022 56.287 -0.356 0.000 0.796 238 K CB 1.445 33.792 32.500 -0.255 0.000 1.161 238 K HN 0.329 nan 8.250 nan 0.000 0.425 239 T N -1.277 113.175 114.554 -0.171 0.000 2.598 239 T HA 0.233 4.583 4.350 -0.000 0.000 0.254 239 T C 0.929 175.598 174.700 -0.052 0.000 0.889 239 T CA -0.599 61.457 62.100 -0.073 0.000 1.091 239 T CB 0.936 69.782 68.868 -0.037 0.000 1.437 239 T HN 0.609 nan 8.240 nan 0.000 0.542 240 E N 0.120 120.307 120.200 -0.022 0.000 2.112 240 E HA 0.105 4.455 4.350 -0.000 0.000 0.190 240 E C 1.844 178.446 176.600 0.003 0.000 0.979 240 E CA 0.695 57.090 56.400 -0.009 0.000 0.814 240 E CB -0.720 28.980 29.700 0.000 0.000 0.762 240 E HN 0.819 nan 8.360 nan 0.000 0.460 241 G N -0.274 108.533 108.800 0.012 0.000 3.279 241 G HA2 0.321 4.281 3.960 -0.000 0.000 0.230 241 G HA3 0.321 4.281 3.960 -0.000 0.000 0.230 241 G C 0.687 175.622 174.900 0.058 0.000 1.230 241 G CA 0.380 45.504 45.100 0.040 0.000 0.891 241 G HN 0.553 nan 8.290 nan 0.000 0.518 242 G N -0.510 108.296 108.800 0.011 0.000 3.110 242 G HA2 0.295 4.255 3.960 -0.000 0.000 0.238 242 G HA3 0.295 4.255 3.960 -0.000 0.000 0.238 242 G C 0.244 175.053 174.900 -0.153 0.000 1.647 242 G CA 0.132 45.233 45.100 0.001 0.000 1.146 242 G HN 1.491 nan 8.290 nan 0.000 0.545 243 A N -0.981 121.670 122.820 -0.282 0.000 2.485 243 A HA 0.807 5.127 4.320 -0.000 0.000 0.292 243 A C -0.436 176.678 177.584 -0.784 0.000 1.147 243 A CA 0.267 51.897 52.037 -0.679 0.000 0.750 243 A CB 1.907 20.263 19.000 -1.073 0.000 1.331 243 A HN 1.674 nan 8.150 nan 0.000 0.419 244 V N 1.364 120.786 119.914 -0.819 0.000 2.339 244 V HA 0.190 4.310 4.120 -0.000 0.000 0.261 244 V C -0.745 175.080 176.094 -0.449 0.000 1.058 244 V CA -0.127 61.816 62.300 -0.595 0.000 0.897 244 V CB -1.049 30.231 31.823 -0.904 0.000 1.052 244 V HN 0.719 nan 8.190 nan 0.000 0.480 245 W N 3.802 125.077 121.300 -0.043 0.000 2.253 245 W HA 0.504 5.164 4.660 -0.000 0.000 0.348 245 W C 1.136 177.657 176.519 0.004 0.000 1.229 245 W CA -0.824 56.514 57.345 -0.011 0.000 1.335 245 W CB 0.555 30.001 29.460 -0.022 0.000 1.165 245 W HN 0.342 nan 8.180 nan 0.000 0.631 246 L N 0.739 122.103 121.223 0.235 0.000 2.509 246 L HA 0.025 4.365 4.340 -0.000 0.000 0.222 246 L C 0.562 177.508 176.870 0.127 0.000 1.123 246 L CA 0.336 55.223 54.840 0.078 0.000 0.856 246 L CB -0.516 41.618 42.059 0.125 0.000 0.985 246 L HN 0.368 nan 8.230 nan 0.000 0.456 247 D N 0.891 121.400 120.400 0.181 0.000 2.336 247 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 247 D C -1.652 174.718 176.300 0.117 0.000 1.213 247 D CA -2.167 51.902 54.000 0.116 0.000 0.870 247 D CB 1.673 42.487 40.800 0.024 0.000 1.076 247 D HN -0.154 nan 8.370 nan 0.000 0.483 248 P HA -0.176 nan 4.420 nan 0.000 0.216 248 P C 0.922 178.213 177.300 -0.015 0.000 1.153 248 P CA 1.591 64.676 63.100 -0.025 0.000 0.858 248 P CB 0.246 31.891 31.700 -0.092 0.000 0.789 249 K N -0.220 120.172 120.400 -0.014 0.000 2.103 249 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 249 K C 1.927 178.506 176.600 -0.034 0.000 1.048 249 K CA 1.375 57.645 56.287 -0.029 0.000 0.930 249 K CB -0.226 32.250 32.500 -0.041 0.000 0.716 249 K HN 0.236 nan 8.250 nan 0.000 0.444 250 K N -0.137 120.238 120.400 -0.042 0.000 2.166 250 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 250 K C 0.272 176.929 176.600 0.095 0.000 1.052 250 K CA 0.800 57.048 56.287 -0.065 0.000 0.969 250 K CB 0.544 32.857 32.500 -0.312 0.000 0.761 250 K HN -0.065 nan 8.250 nan 0.000 0.459 251 T N 1.904 116.549 114.554 0.152 0.000 2.930 251 T HA 0.117 4.467 4.350 -0.000 0.000 0.313 251 T C -0.622 174.159 174.700 0.134 0.000 1.019 251 T CA -0.691 61.527 62.100 0.196 0.000 1.004 251 T CB 1.482 70.525 68.868 0.293 0.000 0.987 251 T HN 0.178 nan 8.240 nan 0.000 0.456 252 S N 3.609 119.372 115.700 0.105 0.000 2.563 252 S HA 0.105 4.575 4.470 -0.000 0.000 0.284 252 S C -1.720 172.945 174.600 0.108 0.000 1.331 252 S CA -0.708 57.529 58.200 0.062 0.000 1.047 252 S CB 0.545 63.798 63.200 0.088 0.000 0.859 252 S HN 0.279 nan 8.310 nan 0.000 0.514 253 P HA -0.117 nan 4.420 nan 0.000 0.218 253 P C 1.050 178.551 177.300 0.335 0.000 1.148 253 P CA 1.010 64.131 63.100 0.034 0.000 0.822 253 P CB -0.118 31.506 31.700 -0.128 0.000 0.784 254 Y N 1.013 121.400 120.300 0.144 0.000 2.145 254 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 254 Y C 2.353 178.385 175.900 0.219 0.000 1.145 254 Y CA 1.695 59.886 58.100 0.152 0.000 1.148 254 Y CB -0.435 38.066 38.460 0.068 0.000 0.981 254 Y HN -0.209 nan 8.280 nan 0.000 0.507 255 K N -0.998 119.678 120.400 0.460 0.000 2.217 255 K HA -0.176 4.144 4.320 -0.000 0.000 0.202 255 K C 2.034 178.833 176.600 0.332 0.000 1.051 255 K CA 1.137 57.636 56.287 0.352 0.000 0.952 255 K CB -0.454 32.195 32.500 0.248 0.000 0.736 255 K HN 0.342 nan 8.250 nan 0.000 0.453 256 F N 0.348 120.443 119.950 0.242 0.000 2.163 256 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 256 F C 1.991 178.023 175.800 0.387 0.000 1.094 256 F CA 1.238 59.397 58.000 0.265 0.000 1.290 256 F CB -0.440 38.799 39.000 0.399 0.000 1.017 256 F HN 0.061 nan 8.300 nan 0.000 0.483 257 Y N 0.936 121.427 120.300 0.317 0.000 2.242 257 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 257 Y C 2.420 178.389 175.900 0.115 0.000 1.137 257 Y CA 1.759 59.991 58.100 0.221 0.000 1.181 257 Y CB -0.509 38.032 38.460 0.135 0.000 0.989 257 Y HN 0.064 nan 8.280 nan 0.000 0.527 258 Q N -0.696 119.280 119.800 0.294 0.000 2.170 258 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 258 Q C 2.207 178.229 176.000 0.036 0.000 0.976 258 Q CA 1.529 57.434 55.803 0.169 0.000 0.858 258 Q CB -0.822 28.022 28.738 0.175 0.000 0.907 258 Q HN 0.636 nan 8.270 nan 0.000 0.433 259 F N -0.523 119.316 119.950 -0.186 0.000 2.134 259 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 259 F C 1.565 177.096 175.800 -0.449 0.000 1.097 259 F CA 1.287 59.051 58.000 -0.393 0.000 1.264 259 F CB -0.274 38.342 39.000 -0.641 0.000 1.001 259 F HN 0.012 nan 8.300 nan 0.000 0.479 260 W N -0.216 121.004 121.300 -0.134 0.000 2.441 260 W HA -0.060 4.600 4.660 -0.000 0.000 0.302 260 W C 2.210 178.569 176.519 -0.267 0.000 1.191 260 W CA 0.480 57.693 57.345 -0.219 0.000 1.327 260 W CB -0.713 28.585 29.460 -0.270 0.000 1.128 260 W HN -0.042 nan 8.180 nan 0.000 0.522 261 I N 1.402 121.935 120.570 -0.061 0.000 2.657 261 I HA -0.273 3.897 4.170 -0.000 0.000 0.261 261 I C 1.368 177.437 176.117 -0.080 0.000 1.212 261 I CA 1.537 62.791 61.300 -0.076 0.000 1.453 261 I CB -0.549 37.443 38.000 -0.014 0.000 1.092 261 I HN -0.043 nan 8.210 nan 0.000 0.452 262 N N -0.627 117.985 118.700 -0.146 0.000 2.320 262 N HA 0.075 4.815 4.740 -0.000 0.000 0.237 262 N C -0.377 174.975 175.510 -0.264 0.000 1.129 262 N CA 0.011 52.951 53.050 -0.184 0.000 0.854 262 N CB -0.017 38.356 38.487 -0.190 0.000 1.083 262 N HN 0.081 nan 8.380 nan 0.000 0.504 263 T N 0.535 114.947 114.554 -0.237 0.000 2.884 263 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 263 T C 0.412 174.965 174.700 -0.245 0.000 0.998 263 T CA -0.437 61.507 62.100 -0.259 0.000 1.124 263 T CB 1.055 69.834 68.868 -0.149 0.000 0.931 263 T HN 0.343 nan 8.240 nan 0.000 0.531 264 A N 2.592 125.256 122.820 -0.260 0.000 2.507 264 A HA 0.133 4.453 4.320 -0.000 0.000 0.235 264 A C 1.091 178.530 177.584 -0.242 0.000 1.070 264 A CA -0.414 51.496 52.037 -0.212 0.000 0.768 264 A CB -0.082 18.810 19.000 -0.180 0.000 1.011 264 A HN 0.891 nan 8.150 nan 0.000 0.502 265 D N 1.080 121.375 120.400 -0.175 0.000 2.310 265 D HA 0.048 4.688 4.640 -0.000 0.000 0.212 265 D C 1.697 177.917 176.300 -0.133 0.000 0.965 265 D CA 1.668 55.568 54.000 -0.166 0.000 0.879 265 D CB 0.012 40.769 40.800 -0.071 0.000 0.921 265 D HN 0.607 nan 8.370 nan 0.000 0.510 266 A N -0.156 122.586 122.820 -0.129 0.000 2.218 266 A HA 0.013 4.333 4.320 -0.000 0.000 0.209 266 A C 1.230 178.720 177.584 -0.158 0.000 1.168 266 A CA 0.578 52.565 52.037 -0.084 0.000 0.804 266 A CB 0.331 19.295 19.000 -0.059 0.000 0.834 266 A HN 0.010 nan 8.150 nan 0.000 0.482 267 D N -1.661 118.531 120.400 -0.346 0.000 2.457 267 D HA 0.015 4.655 4.640 -0.000 0.000 0.254 267 D C 1.805 177.646 176.300 -0.765 0.000 1.097 267 D CA 0.559 54.162 54.000 -0.661 0.000 0.870 267 D CB 0.017 40.139 40.800 -1.129 0.000 1.253 267 D HN 0.099 nan 8.370 nan 0.000 0.500 268 V N 1.133 120.692 119.914 -0.591 0.000 2.363 268 V HA -0.329 3.791 4.120 -0.000 0.000 0.254 268 V C 1.865 177.735 176.094 -0.374 0.000 1.074 268 V CA 1.923 63.940 62.300 -0.472 0.000 1.069 268 V CB -0.442 31.034 31.823 -0.577 0.000 0.659 268 V HN 0.125 nan 8.190 nan 0.000 0.455 269 Y N 0.437 120.660 120.300 -0.129 0.000 2.243 269 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 269 Y C 2.646 178.451 175.900 -0.158 0.000 1.124 269 Y CA 1.571 59.604 58.100 -0.113 0.000 1.159 269 Y CB -0.664 37.728 38.460 -0.113 0.000 1.008 269 Y HN 0.178 nan 8.280 nan 0.000 0.527 270 R N -0.723 119.738 120.500 -0.064 0.000 2.080 270 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 270 R C 1.973 178.051 176.300 -0.370 0.000 1.137 270 R CA 1.781 57.675 56.100 -0.343 0.000 0.943 270 R CB -0.720 29.477 30.300 -0.171 0.000 0.846 270 R HN 0.189 nan 8.270 nan 0.000 0.431 271 F N 1.157 121.029 119.950 -0.130 0.000 2.192 271 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 271 F C 2.123 177.981 175.800 0.097 0.000 1.079 271 F CA 0.844 58.982 58.000 0.231 0.000 1.303 271 F CB -0.696 38.577 39.000 0.455 0.000 1.024 271 F HN 0.010 nan 8.300 nan 0.000 0.494 272 L N -0.534 120.767 121.223 0.131 0.000 2.156 272 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 272 L C 2.236 179.065 176.870 -0.069 0.000 1.095 272 L CA 1.208 56.057 54.840 0.015 0.000 0.770 272 L CB -0.479 41.587 42.059 0.012 0.000 0.914 272 L HN 0.076 nan 8.230 nan 0.000 0.439 273 K N -0.524 119.771 120.400 -0.175 0.000 2.167 273 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 273 K C 1.950 178.465 176.600 -0.141 0.000 1.052 273 K CA 1.106 57.264 56.287 -0.214 0.000 0.956 273 K CB -0.024 32.270 32.500 -0.344 0.000 0.735 273 K HN 0.215 nan 8.250 nan 0.000 0.451 274 F N -0.624 119.219 119.950 -0.178 0.000 2.179 274 F HA 0.005 4.532 4.527 -0.000 0.000 0.292 274 F C 1.401 176.792 175.800 -0.681 0.000 1.089 274 F CA 0.298 58.017 58.000 -0.469 0.000 1.295 274 F CB 0.109 38.711 39.000 -0.664 0.000 1.041 274 F HN -0.104 nan 8.300 nan 0.000 0.487 275 F N 0.213 120.147 119.950 -0.028 0.000 2.695 275 F HA 0.144 4.671 4.527 -0.000 0.000 0.303 275 F C 0.897 176.482 175.800 -0.359 0.000 1.091 275 F CA -0.116 57.762 58.000 -0.204 0.000 1.300 275 F CB -0.269 38.568 39.000 -0.273 0.000 1.071 275 F HN -0.203 nan 8.300 nan 0.000 0.578 276 T N -4.440 109.960 114.554 -0.257 0.000 2.864 276 T HA 0.439 4.789 4.350 -0.000 0.000 0.289 276 T C -0.285 174.122 174.700 -0.488 0.000 1.082 276 T CA -0.461 61.434 62.100 -0.341 0.000 1.009 276 T CB 1.281 70.063 68.868 -0.142 0.000 1.234 276 T HN -0.134 nan 8.240 nan 0.000 0.526 277 F N 0.261 120.217 119.950 0.011 0.000 2.772 277 F HA 0.485 5.012 4.527 -0.000 0.000 0.302 277 F C 0.653 176.449 175.800 -0.006 0.000 1.136 277 F CA -0.872 57.130 58.000 0.005 0.000 1.322 277 F CB -0.121 38.887 39.000 0.014 0.000 0.967 277 F HN 0.234 nan 8.300 nan 0.000 0.513 278 M N 0.831 120.482 119.600 0.085 0.000 2.200 278 M HA 0.159 4.639 4.480 -0.000 0.000 0.355 278 M C 0.800 177.120 176.300 0.035 0.000 1.283 278 M CA -0.355 54.975 55.300 0.051 0.000 1.124 278 M CB 0.759 33.368 32.600 0.014 0.000 1.625 278 M HN 0.244 nan 8.290 nan 0.000 0.463 279 S N 2.228 117.947 115.700 0.031 0.000 2.558 279 S HA -0.019 4.451 4.470 -0.000 0.000 0.291 279 S C 0.949 175.547 174.600 -0.003 0.000 1.306 279 S CA -0.666 57.543 58.200 0.015 0.000 1.056 279 S CB 0.416 63.620 63.200 0.008 0.000 0.836 279 S HN 0.717 nan 8.310 nan 0.000 0.504 280 I N 1.651 122.213 120.570 -0.013 0.000 2.502 280 I HA -0.158 4.012 4.170 -0.000 0.000 0.258 280 I C 1.866 177.965 176.117 -0.031 0.000 1.172 280 I CA 1.648 62.931 61.300 -0.028 0.000 1.430 280 I CB -0.588 37.394 38.000 -0.031 0.000 1.086 280 I HN 0.815 nan 8.210 nan 0.000 0.440 281 E N 0.671 120.858 120.200 -0.023 0.000 2.005 281 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 281 E C 2.093 178.678 176.600 -0.025 0.000 0.987 281 E CA 1.746 58.131 56.400 -0.026 0.000 0.814 281 E CB -0.586 29.103 29.700 -0.019 0.000 0.772 281 E HN 0.701 nan 8.360 nan 0.000 0.453 282 E N 0.822 121.013 120.200 -0.015 0.000 2.219 282 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 282 E C 1.781 178.376 176.600 -0.009 0.000 0.998 282 E CA 0.978 57.371 56.400 -0.011 0.000 0.818 282 E CB -0.203 29.494 29.700 -0.004 0.000 0.741 282 E HN 0.174 nan 8.360 nan 0.000 0.477 283 I N 2.158 122.722 120.570 -0.011 0.000 2.286 283 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 283 I C 1.866 177.964 176.117 -0.033 0.000 1.104 283 I CA 1.196 62.497 61.300 0.002 0.000 1.397 283 I CB -1.207 36.789 38.000 -0.007 0.000 1.072 283 I HN 0.229 nan 8.210 nan 0.000 0.417 284 N N 0.874 119.535 118.700 -0.065 0.000 2.216 284 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 284 N C 1.912 177.360 175.510 -0.105 0.000 1.017 284 N CA 1.071 54.054 53.050 -0.112 0.000 0.861 284 N CB -0.004 38.428 38.487 -0.091 0.000 0.986 284 N HN 0.271 nan 8.380 nan 0.000 0.428 285 A N 1.349 124.132 122.820 -0.061 0.000 2.019 285 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 285 A C 2.104 179.666 177.584 -0.037 0.000 1.164 285 A CA 0.788 52.797 52.037 -0.046 0.000 0.644 285 A CB -0.494 18.490 19.000 -0.027 0.000 0.805 285 A HN 0.272 nan 8.150 nan 0.000 0.449 286 L N -0.922 120.289 121.223 -0.021 0.000 2.044 286 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 286 L C 2.594 179.475 176.870 0.020 0.000 1.075 286 L CA 1.895 56.753 54.840 0.031 0.000 0.747 286 L CB -0.284 41.825 42.059 0.084 0.000 0.903 286 L HN 0.638 nan 8.230 nan 0.000 0.435 287 E N -0.131 119.978 120.200 -0.151 0.000 2.077 287 E HA -0.328 4.022 4.350 -0.000 0.000 0.193 287 E C 1.954 178.392 176.600 -0.270 0.000 0.989 287 E CA 1.527 57.603 56.400 -0.541 0.000 0.800 287 E CB 0.059 29.142 29.700 -1.029 0.000 0.746 287 E HN 0.384 nan 8.360 nan 0.000 0.452 288 E N 1.094 121.185 120.200 -0.182 0.000 2.153 288 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 288 E C 1.801 178.365 176.600 -0.059 0.000 0.988 288 E CA 1.595 57.929 56.400 -0.111 0.000 0.811 288 E CB -0.137 29.511 29.700 -0.087 0.000 0.746 288 E HN 0.422 nan 8.360 nan 0.000 0.466 289 E N 0.010 120.189 120.200 -0.036 0.000 2.017 289 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 289 E C 1.419 178.029 176.600 0.016 0.000 0.997 289 E CA 1.594 57.993 56.400 -0.002 0.000 0.804 289 E CB -0.166 29.543 29.700 0.015 0.000 0.757 289 E HN 0.308 nan 8.360 nan 0.000 0.448 290 D N 0.634 121.061 120.400 0.045 0.000 2.117 290 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 290 D C 1.871 178.197 176.300 0.043 0.000 0.987 290 D CA 0.929 54.973 54.000 0.074 0.000 0.829 290 D CB -0.278 40.624 40.800 0.171 0.000 0.961 290 D HN 0.209 nan 8.370 nan 0.000 0.460 291 K N 0.993 121.399 120.400 0.009 0.000 2.049 291 K HA -0.227 4.093 4.320 -0.000 0.000 0.219 291 K C 0.052 176.650 176.600 -0.003 0.000 1.056 291 K CA 1.806 58.087 56.287 -0.011 0.000 0.946 291 K CB -0.089 32.380 32.500 -0.052 0.000 0.723 291 K HN 0.186 nan 8.250 nan 0.000 0.453 292 N N -0.067 118.629 118.700 -0.007 0.000 2.706 292 N HA 0.209 4.949 4.740 -0.000 0.000 0.240 292 N C -1.610 173.902 175.510 0.003 0.000 1.039 292 N CA -0.528 52.520 53.050 -0.004 0.000 0.888 292 N CB 1.999 40.480 38.487 -0.010 0.000 1.128 292 N HN 0.086 nan 8.380 nan 0.000 0.512 293 S N 0.232 115.937 115.700 0.009 0.000 2.561 293 S HA 0.400 4.870 4.470 -0.000 0.000 0.292 293 S C 0.970 175.577 174.600 0.013 0.000 1.107 293 S CA -0.453 57.754 58.200 0.012 0.000 0.969 293 S CB 0.168 63.379 63.200 0.018 0.000 1.150 293 S HN 0.617 nan 8.310 nan 0.000 0.451 294 G N 3.703 112.509 108.800 0.010 0.000 2.499 294 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.221 294 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.221 294 G C 0.630 175.537 174.900 0.011 0.000 1.109 294 G CA 0.835 45.940 45.100 0.009 0.000 0.749 294 G HN 0.674 nan 8.290 nan 0.000 0.568 295 K N -0.067 120.343 120.400 0.016 0.000 2.181 295 K HA 0.460 4.779 4.320 -0.000 0.000 0.239 295 K C 0.332 176.944 176.600 0.020 0.000 1.073 295 K CA -0.027 56.272 56.287 0.019 0.000 0.839 295 K CB 0.345 32.860 32.500 0.026 0.000 1.116 295 K HN 0.129 nan 8.250 nan 0.000 0.518 296 A N 1.981 124.814 122.820 0.022 0.000 2.306 296 A HA 0.326 4.646 4.320 -0.000 0.000 0.314 296 A C -2.203 175.401 177.584 0.033 0.000 1.164 296 A CA -1.660 50.389 52.037 0.020 0.000 0.822 296 A CB -0.023 18.983 19.000 0.010 0.000 1.130 296 A HN 0.489 nan 8.150 nan 0.000 0.496 297 P HA 0.007 nan 4.420 nan 0.000 0.260 297 P C 0.152 177.477 177.300 0.042 0.000 1.207 297 P CA 0.102 63.229 63.100 0.044 0.000 0.780 297 P CB 0.300 32.013 31.700 0.021 0.000 0.789 298 R N 2.646 123.192 120.500 0.076 0.000 2.335 298 R HA 0.224 4.564 4.340 -0.000 0.000 0.223 298 R C 1.392 177.742 176.300 0.083 0.000 0.940 298 R CA 0.254 56.426 56.100 0.119 0.000 1.086 298 R CB -0.491 29.900 30.300 0.153 0.000 1.073 298 R HN 0.302 nan 8.270 nan 0.000 0.504 299 A N 1.504 124.331 122.820 0.011 0.000 1.902 299 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 299 A C 1.874 179.405 177.584 -0.088 0.000 1.181 299 A CA 1.216 53.207 52.037 -0.077 0.000 0.623 299 A CB -0.264 18.533 19.000 -0.338 0.000 0.818 299 A HN 0.322 nan 8.150 nan 0.000 0.443 300 Q N -1.186 118.568 119.800 -0.078 0.000 2.045 300 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 300 Q C 1.929 177.951 176.000 0.036 0.000 0.991 300 Q CA 2.151 57.928 55.803 -0.043 0.000 0.851 300 Q CB -0.773 27.940 28.738 -0.042 0.000 0.911 300 Q HN 0.845 nan 8.270 nan 0.000 0.418 301 Y N 0.186 120.450 120.300 -0.059 0.000 2.053 301 Y HA -0.326 4.224 4.550 -0.000 0.000 0.277 301 Y C 2.010 177.887 175.900 -0.039 0.000 1.159 301 Y CA 1.233 59.322 58.100 -0.019 0.000 1.125 301 Y CB -0.038 38.439 38.460 0.029 0.000 0.969 301 Y HN -0.035 nan 8.280 nan 0.000 0.492 302 V N 0.666 120.513 119.914 -0.111 0.000 2.282 302 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 302 V C 2.340 178.341 176.094 -0.155 0.000 1.057 302 V CA 1.853 64.021 62.300 -0.220 0.000 1.032 302 V CB -1.030 30.711 31.823 -0.137 0.000 0.645 302 V HN 0.503 nan 8.190 nan 0.000 0.447 303 L N 1.045 122.194 121.223 -0.123 0.000 1.970 303 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 303 L C 2.467 179.158 176.870 -0.299 0.000 1.071 303 L CA 2.592 57.328 54.840 -0.174 0.000 0.751 303 L CB -1.082 40.934 42.059 -0.073 0.000 0.889 303 L HN 0.227 nan 8.230 nan 0.000 0.432 304 A N -1.282 121.377 122.820 -0.269 0.000 2.019 304 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 304 A C 2.207 179.601 177.584 -0.318 0.000 1.164 304 A CA 1.725 53.465 52.037 -0.495 0.000 0.644 304 A CB -0.638 17.714 19.000 -1.079 0.000 0.805 304 A HN 0.587 nan 8.150 nan 0.000 0.449 305 E N -0.329 119.812 120.200 -0.098 0.000 2.028 305 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 305 E C 2.289 178.904 176.600 0.025 0.000 0.984 305 E CA 1.360 57.810 56.400 0.084 0.000 0.800 305 E CB -0.183 29.488 29.700 -0.047 0.000 0.758 305 E HN 0.549 nan 8.360 nan 0.000 0.448 306 Q N 0.078 119.835 119.800 -0.071 0.000 1.942 306 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 306 Q C 2.406 178.379 176.000 -0.046 0.000 0.987 306 Q CA 1.660 57.432 55.803 -0.051 0.000 0.844 306 Q CB -0.952 27.733 28.738 -0.089 0.000 0.911 306 Q HN 0.250 nan 8.270 nan 0.000 0.423 307 V N 1.256 121.043 119.914 -0.212 0.000 2.231 307 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 307 V C 2.447 178.616 176.094 0.126 0.000 1.058 307 V CA 2.448 64.618 62.300 -0.216 0.000 1.022 307 V CB -1.308 29.963 31.823 -0.919 0.000 0.640 307 V HN 0.453 nan 8.190 nan 0.000 0.445 308 T N -0.688 113.995 114.554 0.214 0.000 2.778 308 T HA -0.293 4.057 4.350 -0.000 0.000 0.269 308 T C 2.004 176.904 174.700 0.334 0.000 1.050 308 T CA 2.015 64.446 62.100 0.551 0.000 1.137 308 T CB -0.319 68.912 68.868 0.604 0.000 0.860 308 T HN 0.449 nan 8.240 nan 0.000 0.468 309 R N 0.346 120.976 120.500 0.217 0.000 2.119 309 R HA 0.117 4.457 4.340 -0.000 0.000 0.222 309 R C 2.243 178.617 176.300 0.123 0.000 1.088 309 R CA 0.731 56.928 56.100 0.161 0.000 0.984 309 R CB -0.226 30.151 30.300 0.128 0.000 0.884 309 R HN 0.370 nan 8.270 nan 0.000 0.447 310 L N 0.059 121.370 121.223 0.146 0.000 2.156 310 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 310 L C 2.031 178.980 176.870 0.131 0.000 1.095 310 L CA 0.637 55.589 54.840 0.185 0.000 0.770 310 L CB 0.028 42.256 42.059 0.282 0.000 0.914 310 L HN 0.073 nan 8.230 nan 0.000 0.439 311 V N -1.881 118.064 119.914 0.052 0.000 2.685 311 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 311 V C 1.646 177.453 176.094 -0.478 0.000 1.054 311 V CA 1.004 63.173 62.300 -0.218 0.000 1.076 311 V CB -0.295 31.214 31.823 -0.523 0.000 0.725 311 V HN 0.426 nan 8.190 nan 0.000 0.467 312 H N -0.435 118.626 119.070 -0.015 0.000 2.893 312 H HA 0.453 5.009 4.556 -0.000 0.000 0.270 312 H C 1.296 176.632 175.328 0.013 0.000 1.095 312 H CA 0.526 56.561 56.048 -0.021 0.000 1.186 312 H CB 0.557 30.320 29.762 0.002 0.000 1.562 312 H HN 0.427 nan 8.280 nan 0.000 0.536 313 G N 1.818 110.680 108.800 0.103 0.000 2.692 313 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 313 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 313 G C 1.001 175.967 174.900 0.109 0.000 1.340 313 G CA 0.251 45.400 45.100 0.082 0.000 0.896 313 G HN 0.256 nan 8.290 nan 0.000 0.570 314 E N 0.484 120.731 120.200 0.079 0.000 2.058 314 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 314 E C 2.436 179.082 176.600 0.077 0.000 0.997 314 E CA 1.930 58.376 56.400 0.077 0.000 0.801 314 E CB -0.369 29.363 29.700 0.054 0.000 0.746 314 E HN 0.783 nan 8.360 nan 0.000 0.450 315 E N 0.127 120.366 120.200 0.065 0.000 2.033 315 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 315 E C 2.218 178.858 176.600 0.067 0.000 1.011 315 E CA 1.299 57.732 56.400 0.055 0.000 0.815 315 E CB -0.461 29.265 29.700 0.042 0.000 0.755 315 E HN 0.347 nan 8.360 nan 0.000 0.451 316 G N 0.992 109.852 108.800 0.100 0.000 2.448 316 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 316 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 316 G C 1.522 176.513 174.900 0.152 0.000 1.127 316 G CA 0.378 45.543 45.100 0.109 0.000 0.766 316 G HN 0.077 nan 8.290 nan 0.000 0.552 317 L N 0.258 121.581 121.223 0.166 0.000 2.044 317 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 317 L C 2.768 179.678 176.870 0.066 0.000 1.075 317 L CA 1.738 56.678 54.840 0.166 0.000 0.747 317 L CB -0.544 41.619 42.059 0.173 0.000 0.903 317 L HN 0.273 nan 8.230 nan 0.000 0.435 318 Q N -0.912 118.921 119.800 0.056 0.000 2.369 318 Q HA -0.034 4.306 4.340 -0.000 0.000 0.206 318 Q C 2.072 178.085 176.000 0.022 0.000 0.963 318 Q CA 0.971 56.790 55.803 0.026 0.000 0.894 318 Q CB -0.172 28.586 28.738 0.033 0.000 0.965 318 Q HN 0.656 nan 8.270 nan 0.000 0.475 319 A N 0.785 123.631 122.820 0.042 0.000 2.016 319 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 319 A C 2.177 179.820 177.584 0.099 0.000 1.162 319 A CA 1.144 53.218 52.037 0.061 0.000 0.662 319 A CB -0.283 18.747 19.000 0.050 0.000 0.812 319 A HN 0.343 nan 8.150 nan 0.000 0.450 320 A N -0.738 122.096 122.820 0.023 0.000 2.067 320 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 320 A C 1.651 179.029 177.584 -0.344 0.000 1.156 320 A CA 1.348 53.304 52.037 -0.135 0.000 0.683 320 A CB -0.128 18.748 19.000 -0.205 0.000 0.808 320 A HN 0.257 nan 8.150 nan 0.000 0.455 321 K N -0.006 120.277 120.400 -0.196 0.000 2.437 321 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 321 K C 0.522 177.118 176.600 -0.006 0.000 1.024 321 K CA 0.116 56.301 56.287 -0.169 0.000 1.148 321 K CB 0.055 32.469 32.500 -0.143 0.000 0.860 321 K HN 0.786 nan 8.250 nan 0.000 0.515 322 R N 0.000 120.562 120.500 0.104 0.000 2.786 322 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 322 R CA 0.000 56.171 56.100 0.118 0.000 0.921 322 R CB 0.000 30.334 30.300 0.057 0.000 0.687 322 R HN 0.000 nan 8.270 nan 0.000 0.535