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 1t91_1_B DATA FIRST_RESID 7 DATA SEQUENCE VLLKVIILGD SGVGKTSLMN QYVNKKFSNQ YKATIGADFL TKEVMVDDRL DATA SEQUENCE VTMQIWDTAG LERFQSLGVA FYRGADCCVL VFDVTAPNTF KTLDSWRDEF DATA SEQUENCE LIQASPRDPE NFPFVVLGNK IDLENRQVAT KRAQAWCYSK NNIPYFETSA DATA SEQUENCE KEAINVEQAF QTIARNALKQ ETEVEL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.108 176.094 0.023 0.000 1.182 7 V CA 0.000 62.312 62.300 0.019 0.000 1.235 7 V CB 0.000 31.834 31.823 0.019 0.000 1.184 8 L N 5.623 126.860 121.223 0.025 0.000 2.257 8 L HA 0.666 5.006 4.340 0.000 0.000 0.290 8 L C -0.799 176.096 176.870 0.042 0.000 1.044 8 L CA -0.460 54.397 54.840 0.028 0.000 0.810 8 L CB 0.998 43.067 42.059 0.017 0.000 1.193 8 L HN 0.567 nan 8.230 nan 0.000 0.425 9 L N 6.037 127.293 121.223 0.055 0.000 2.272 9 L HA 0.422 4.762 4.340 0.000 0.000 0.289 9 L C -0.077 176.858 176.870 0.109 0.000 1.032 9 L CA -0.391 54.491 54.840 0.071 0.000 0.810 9 L CB 1.272 43.372 42.059 0.068 0.000 1.205 9 L HN 0.572 nan 8.230 nan 0.000 0.422 10 K N 3.563 124.039 120.400 0.127 0.000 2.253 10 K HA 0.510 4.830 4.320 0.000 0.000 0.277 10 K C -1.214 175.513 176.600 0.211 0.000 1.053 10 K CA -0.454 55.950 56.287 0.196 0.000 0.892 10 K CB 1.276 33.869 32.500 0.154 0.000 1.102 10 K HN 0.351 nan 8.250 nan 0.000 0.469 11 V N 6.046 126.129 119.914 0.281 0.000 2.495 11 V HA 0.418 4.538 4.120 0.000 0.000 0.298 11 V C -0.310 175.969 176.094 0.308 0.000 1.031 11 V CA -0.981 61.463 62.300 0.239 0.000 0.871 11 V CB 1.643 33.600 31.823 0.224 0.000 0.988 11 V HN 0.659 nan 8.190 nan 0.000 0.432 12 I N 5.611 126.313 120.570 0.219 0.000 2.406 12 I HA 0.493 4.663 4.170 0.000 0.000 0.290 12 I C -0.194 176.026 176.117 0.171 0.000 0.999 12 I CA -0.489 60.951 61.300 0.233 0.000 1.124 12 I CB 1.737 39.861 38.000 0.206 0.000 1.289 12 I HN 0.442 nan 8.210 nan 0.000 0.441 13 I N 6.913 127.598 120.570 0.192 0.000 2.321 13 I HA 0.442 4.612 4.170 0.000 0.000 0.291 13 I C -0.258 175.896 176.117 0.062 0.000 0.998 13 I CA -0.419 60.952 61.300 0.118 0.000 1.227 13 I CB 1.283 39.364 38.000 0.136 0.000 1.368 13 I HN 0.288 nan 8.210 nan 0.000 0.466 14 L N 5.335 126.542 121.223 -0.027 0.000 2.333 14 L HA 0.980 5.320 4.340 0.000 0.000 0.263 14 L C 0.111 176.635 176.870 -0.577 0.000 1.014 14 L CA -0.675 54.000 54.840 -0.276 0.000 0.820 14 L CB 2.255 44.267 42.059 -0.078 0.000 1.352 14 L HN 0.795 nan 8.230 nan 0.000 0.421 15 G N 0.106 108.123 108.800 -1.305 0.000 2.350 15 G HA2 0.111 4.071 3.960 0.000 0.000 0.305 15 G HA3 0.111 4.071 3.960 0.000 0.000 0.305 15 G C -1.958 172.593 174.900 -0.581 0.000 1.479 15 G CA -0.930 43.544 45.100 -1.042 0.000 0.949 15 G HN 0.414 nan 8.290 nan 0.000 0.651 16 D N 0.009 120.438 120.400 0.049 0.000 2.362 16 D HA 0.380 5.020 4.640 0.000 0.000 0.238 16 D C 1.057 177.458 176.300 0.170 0.000 1.212 16 D CA 0.501 54.691 54.000 0.317 0.000 0.902 16 D CB 1.218 42.214 40.800 0.327 0.000 1.180 16 D HN 0.441 nan 8.370 nan 0.000 0.445 17 S N -0.584 115.236 115.700 0.201 0.000 2.549 17 S HA 0.350 4.820 4.470 0.000 0.000 0.286 17 S C 1.270 175.915 174.600 0.076 0.000 1.314 17 S CA 0.590 58.888 58.200 0.164 0.000 1.062 17 S CB 0.105 63.415 63.200 0.184 0.000 0.865 17 S HN 0.659 nan 8.310 nan 0.000 0.498 18 G N 2.301 111.122 108.800 0.036 0.000 2.176 18 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 18 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 18 G C 0.811 175.705 174.900 -0.010 0.000 0.979 18 G CA 0.642 45.687 45.100 -0.092 0.000 0.641 18 G HN 1.700 nan 8.290 nan 0.000 0.530 19 V N -1.964 117.974 119.914 0.041 0.000 2.970 19 V HA 0.474 4.594 4.120 0.000 0.000 0.260 19 V C 1.995 178.116 176.094 0.044 0.000 1.100 19 V CA 1.830 64.157 62.300 0.045 0.000 1.122 19 V CB -0.393 31.466 31.823 0.060 0.000 0.721 19 V HN 2.313 nan 8.190 nan 0.000 0.483 20 G N -0.023 108.819 108.800 0.071 0.000 2.141 20 G HA2 -0.196 3.764 3.960 0.000 0.000 0.164 20 G HA3 -0.196 3.764 3.960 0.000 0.000 0.164 20 G C 0.515 175.480 174.900 0.108 0.000 1.009 20 G CA 0.270 45.434 45.100 0.106 0.000 0.677 20 G HN 0.468 nan 8.290 nan 0.000 0.508 21 K N -0.264 120.191 120.400 0.090 0.000 2.009 21 K HA -0.096 4.224 4.320 0.000 0.000 0.210 21 K C 2.565 179.234 176.600 0.116 0.000 1.049 21 K CA 2.015 58.357 56.287 0.091 0.000 0.929 21 K CB -0.332 32.205 32.500 0.062 0.000 0.714 21 K HN 0.324 nan 8.250 nan 0.000 0.440 22 T N 0.871 115.489 114.554 0.107 0.000 2.788 22 T HA -0.107 4.243 4.350 0.000 0.000 0.268 22 T C 2.126 176.882 174.700 0.092 0.000 1.044 22 T CA 1.487 63.637 62.100 0.084 0.000 1.139 22 T CB -0.178 68.727 68.868 0.061 0.000 0.867 22 T HN 0.144 nan 8.240 nan 0.000 0.454 23 S N 1.288 117.063 115.700 0.125 0.000 2.368 23 S HA 0.027 4.497 4.470 0.000 0.000 0.225 23 S C 2.033 176.759 174.600 0.209 0.000 1.030 23 S CA 0.861 59.170 58.200 0.182 0.000 0.999 23 S CB -0.468 62.919 63.200 0.311 0.000 0.844 23 S HN 0.350 nan 8.310 nan 0.000 0.459 24 L N 0.922 122.261 121.223 0.194 0.000 2.017 24 L HA -0.137 4.203 4.340 0.000 0.000 0.208 24 L C 2.608 179.606 176.870 0.215 0.000 1.073 24 L CA 1.438 56.410 54.840 0.219 0.000 0.745 24 L CB -0.446 41.748 42.059 0.226 0.000 0.894 24 L HN 0.377 nan 8.230 nan 0.000 0.432 25 M N -0.154 119.551 119.600 0.176 0.000 2.086 25 M HA -0.218 4.262 4.480 0.000 0.000 0.261 25 M C 2.001 178.323 176.300 0.037 0.000 1.067 25 M CA 1.830 57.188 55.300 0.097 0.000 1.116 25 M CB -0.172 32.485 32.600 0.095 0.000 1.348 25 M HN 0.257 nan 8.290 nan 0.000 0.407 26 N N 0.331 119.058 118.700 0.045 0.000 2.166 26 N HA -0.207 4.533 4.740 0.000 0.000 0.186 26 N C 1.676 177.201 175.510 0.025 0.000 1.019 26 N CA 1.415 54.472 53.050 0.011 0.000 0.856 26 N CB -0.569 37.924 38.487 0.010 0.000 0.993 26 N HN 0.453 nan 8.380 nan 0.000 0.426 27 Q N 0.190 120.044 119.800 0.091 0.000 2.050 27 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 27 Q C 1.935 177.966 176.000 0.052 0.000 0.980 27 Q CA 1.363 57.225 55.803 0.098 0.000 0.840 27 Q CB -0.619 28.206 28.738 0.145 0.000 0.898 27 Q HN 0.488 nan 8.270 nan 0.000 0.424 28 Y N -0.581 119.644 120.300 -0.124 0.000 2.200 28 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 28 Y C 1.791 177.547 175.900 -0.240 0.000 1.137 28 Y CA 1.629 59.574 58.100 -0.258 0.000 1.163 28 Y CB -0.151 37.900 38.460 -0.682 0.000 0.988 28 Y HN 0.019 nan 8.280 nan 0.000 0.518 29 V N 0.529 120.226 119.914 -0.362 0.000 2.446 29 V HA -0.136 3.984 4.120 0.000 0.000 0.244 29 V C 1.185 177.128 176.094 -0.252 0.000 1.039 29 V CA 1.881 63.939 62.300 -0.403 0.000 1.045 29 V CB -0.364 31.316 31.823 -0.239 0.000 0.681 29 V HN 0.412 nan 8.190 nan 0.000 0.459 30 N N -0.670 117.938 118.700 -0.152 0.000 2.184 30 N HA 0.090 4.830 4.740 0.000 0.000 0.206 30 N C 0.050 175.519 175.510 -0.067 0.000 1.151 30 N CA -0.059 52.928 53.050 -0.104 0.000 0.878 30 N CB 0.551 38.991 38.487 -0.079 0.000 1.014 30 N HN 0.246 nan 8.380 nan 0.000 0.512 31 K N 0.786 121.151 120.400 -0.057 0.000 3.035 31 K HA -0.210 4.110 4.320 0.000 0.000 0.262 31 K C -0.042 176.568 176.600 0.017 0.000 1.024 31 K CA 0.761 57.037 56.287 -0.017 0.000 0.748 31 K CB -1.536 30.945 32.500 -0.032 0.000 1.247 31 K HN 0.505 nan 8.250 nan 0.000 0.482 32 K N 0.184 120.606 120.400 0.037 0.000 2.427 32 K HA 0.555 4.875 4.320 0.000 0.000 0.252 32 K C -1.399 175.286 176.600 0.141 0.000 0.931 32 K CA -0.837 55.488 56.287 0.063 0.000 0.793 32 K CB 1.368 33.874 32.500 0.009 0.000 1.211 32 K HN -0.040 nan 8.250 nan 0.000 0.426 33 F N 1.678 121.626 119.950 -0.004 0.000 2.565 33 F HA 0.538 5.065 4.527 0.000 0.000 0.313 33 F C -1.403 174.402 175.800 0.008 0.000 1.091 33 F CA -0.365 57.639 58.000 0.007 0.000 0.915 33 F CB 2.439 41.446 39.000 0.011 0.000 1.208 33 F HN 0.512 nan 8.300 nan 0.000 0.453 34 S N 3.860 118.987 115.700 -0.954 0.000 2.614 34 S HA 0.331 4.801 4.470 0.000 0.000 0.288 34 S C -0.167 173.924 174.600 -0.849 0.000 1.137 34 S CA -0.654 57.175 58.200 -0.618 0.000 0.992 34 S CB 1.139 64.150 63.200 -0.315 0.000 1.026 34 S HN 0.784 nan 8.310 nan 0.000 0.486 35 N N 2.345 120.808 118.700 -0.394 0.000 2.459 35 N HA 0.020 4.760 4.740 0.000 0.000 0.181 35 N C 0.571 176.031 175.510 -0.084 0.000 1.046 35 N CA 0.326 53.282 53.050 -0.157 0.000 0.904 35 N CB 0.103 38.628 38.487 0.063 0.000 0.964 35 N HN 0.656 nan 8.380 nan 0.000 0.444 36 Q N 0.806 120.546 119.800 -0.100 0.000 2.296 36 Q HA -0.013 4.327 4.340 0.000 0.000 0.262 36 Q C -1.098 174.907 176.000 0.008 0.000 0.981 36 Q CA -0.385 55.401 55.803 -0.029 0.000 0.905 36 Q CB 0.339 29.047 28.738 -0.050 0.000 1.186 36 Q HN 0.256 nan 8.270 nan 0.000 0.399 37 Y N 4.451 124.717 120.300 -0.058 0.000 2.336 37 Y HA 0.277 4.827 4.550 0.000 0.000 0.335 37 Y C -1.132 174.752 175.900 -0.027 0.000 1.046 37 Y CA -0.271 57.807 58.100 -0.037 0.000 1.198 37 Y CB 0.767 39.228 38.460 0.002 0.000 1.182 37 Y HN 0.477 nan 8.280 nan 0.000 0.502 38 K N 5.987 126.055 120.400 -0.554 0.000 2.616 38 K HA 0.608 4.928 4.320 0.000 0.000 0.241 38 K C -0.727 175.468 176.600 -0.674 0.000 0.961 38 K CA -0.763 55.191 56.287 -0.555 0.000 0.942 38 K CB 1.299 33.635 32.500 -0.274 0.000 1.153 38 K HN 0.780 nan 8.250 nan 0.000 0.452 39 A N 2.287 124.578 122.820 -0.881 0.000 2.565 39 A HA 0.075 4.395 4.320 0.000 0.000 0.237 39 A C 0.197 177.684 177.584 -0.161 0.000 1.053 39 A CA 0.408 52.230 52.037 -0.359 0.000 0.755 39 A CB -0.033 18.985 19.000 0.030 0.000 0.980 39 A HN 0.588 nan 8.150 nan 0.000 0.506 40 T N 2.835 117.400 114.554 0.018 0.000 2.832 40 T HA 0.442 4.792 4.350 0.000 0.000 0.296 40 T C -0.127 174.593 174.700 0.033 0.000 0.968 40 T CA 0.401 62.504 62.100 0.005 0.000 1.107 40 T CB 0.071 68.979 68.868 0.066 0.000 0.916 40 T HN 0.366 nan 8.240 nan 0.000 0.517 41 I N 3.132 123.659 120.570 -0.071 0.000 2.378 41 I HA 0.576 4.746 4.170 0.000 0.000 0.291 41 I C 0.993 177.126 176.117 0.027 0.000 0.992 41 I CA 0.285 61.554 61.300 -0.051 0.000 1.154 41 I CB 0.986 38.846 38.000 -0.233 0.000 1.315 41 I HN 0.920 nan 8.210 nan 0.000 0.448 42 G N 4.490 113.362 108.800 0.120 0.000 2.539 42 G HA2 0.201 4.161 3.960 0.000 0.000 0.256 42 G HA3 0.201 4.161 3.960 0.000 0.000 0.256 42 G C -0.562 174.386 174.900 0.080 0.000 1.233 42 G CA -0.130 45.037 45.100 0.112 0.000 0.936 42 G HN 1.303 nan 8.290 nan 0.000 0.571 43 A N -0.518 122.301 122.820 -0.002 0.000 2.455 43 A HA 0.769 5.090 4.320 0.000 0.000 0.300 43 A C -0.814 176.727 177.584 -0.072 0.000 1.040 43 A CA 0.828 52.808 52.037 -0.094 0.000 0.697 43 A CB 2.246 20.942 19.000 -0.507 0.000 1.265 43 A HN 1.385 nan 8.150 nan 0.000 0.407 44 D N -0.331 120.006 120.400 -0.105 0.000 2.665 44 D HA 0.695 5.335 4.640 0.000 0.000 0.287 44 D C -1.353 174.604 176.300 -0.572 0.000 1.266 44 D CA -0.099 53.667 54.000 -0.389 0.000 0.830 44 D CB 1.606 42.188 40.800 -0.363 0.000 1.356 44 D HN 0.540 nan 8.370 nan 0.000 0.437 45 F N -0.060 119.333 119.950 -0.928 0.000 2.611 45 F HA 0.828 5.355 4.527 0.000 0.000 0.324 45 F C -1.718 173.808 175.800 -0.458 0.000 1.061 45 F CA -0.993 56.496 58.000 -0.851 0.000 0.954 45 F CB 0.851 38.966 39.000 -1.475 0.000 1.301 45 F HN 0.143 nan 8.300 nan 0.000 0.482 46 L N 1.049 122.209 121.223 -0.106 0.000 2.370 46 L HA 0.710 5.050 4.340 0.000 0.000 0.266 46 L C -0.473 176.436 176.870 0.065 0.000 1.002 46 L CA -0.265 54.524 54.840 -0.085 0.000 0.818 46 L CB 2.503 44.503 42.059 -0.099 0.000 1.325 46 L HN 0.908 nan 8.230 nan 0.000 0.418 47 T N 2.721 117.304 114.554 0.048 0.000 2.888 47 T HA 0.593 4.943 4.350 0.000 0.000 0.284 47 T C -0.933 173.753 174.700 -0.023 0.000 1.017 47 T CA -0.690 61.442 62.100 0.053 0.000 1.022 47 T CB 1.550 70.469 68.868 0.084 0.000 1.013 47 T HN 0.447 nan 8.240 nan 0.000 0.465 48 K N 2.164 122.549 120.400 -0.025 0.000 2.581 48 K HA 0.253 4.573 4.320 0.000 0.000 0.249 48 K C -0.973 175.602 176.600 -0.042 0.000 0.966 48 K CA -0.464 55.771 56.287 -0.087 0.000 0.811 48 K CB 1.423 33.797 32.500 -0.210 0.000 1.223 48 K HN 0.569 nan 8.250 nan 0.000 0.438 49 E N 2.765 122.937 120.200 -0.046 0.000 2.316 49 E HA 0.232 4.582 4.350 0.000 0.000 0.275 49 E C -0.311 176.274 176.600 -0.024 0.000 1.029 49 E CA -0.476 55.912 56.400 -0.020 0.000 0.871 49 E CB 1.464 31.151 29.700 -0.021 0.000 1.022 49 E HN 0.433 nan 8.360 nan 0.000 0.418 50 V N -0.245 119.674 119.914 0.008 0.000 3.181 50 V HA 0.522 4.642 4.120 0.000 0.000 0.308 50 V C -0.812 175.299 176.094 0.029 0.000 1.214 50 V CA -1.263 61.050 62.300 0.020 0.000 1.053 50 V CB 2.241 34.104 31.823 0.066 0.000 1.069 50 V HN 0.472 nan 8.190 nan 0.000 0.441 51 M N 2.383 122.002 119.600 0.031 0.000 2.101 51 M HA 0.525 5.005 4.480 0.000 0.000 0.340 51 M C -0.785 175.538 176.300 0.038 0.000 1.057 51 M CA -0.467 54.850 55.300 0.028 0.000 0.984 51 M CB 1.100 33.712 32.600 0.020 0.000 1.560 51 M HN 0.592 nan 8.290 nan 0.000 0.435 52 V N 4.571 124.505 119.914 0.035 0.000 2.304 52 V HA 0.188 4.308 4.120 0.000 0.000 0.269 52 V C -0.055 176.055 176.094 0.026 0.000 1.036 52 V CA -0.565 61.755 62.300 0.035 0.000 0.840 52 V CB 0.392 32.235 31.823 0.033 0.000 1.036 52 V HN 0.870 nan 8.190 nan 0.000 0.466 53 D N 3.948 124.364 120.400 0.026 0.000 2.803 53 D HA -0.199 4.441 4.640 0.000 0.000 0.233 53 D C 0.540 176.851 176.300 0.018 0.000 1.182 53 D CA 1.303 55.316 54.000 0.021 0.000 0.726 53 D CB -0.677 40.135 40.800 0.019 0.000 0.987 53 D HN 0.988 nan 8.370 nan 0.000 0.412 54 D N -0.397 120.013 120.400 0.018 0.000 2.723 54 D HA -0.242 4.398 4.640 0.000 0.000 0.236 54 D C -0.272 176.036 176.300 0.014 0.000 1.138 54 D CA 1.131 55.140 54.000 0.014 0.000 0.676 54 D CB -0.396 40.411 40.800 0.012 0.000 1.069 54 D HN 0.613 nan 8.370 nan 0.000 0.430 55 R N 0.290 120.799 120.500 0.016 0.000 2.533 55 R HA 0.448 4.788 4.340 0.000 0.000 0.288 55 R C -1.175 175.135 176.300 0.017 0.000 1.039 55 R CA -0.953 55.156 56.100 0.015 0.000 0.909 55 R CB 0.875 31.185 30.300 0.016 0.000 1.195 55 R HN 0.084 nan 8.270 nan 0.000 0.438 56 L N 5.724 126.956 121.223 0.014 0.000 2.331 56 L HA 0.470 4.810 4.340 0.000 0.000 0.278 56 L C -0.784 176.096 176.870 0.018 0.000 1.106 56 L CA 0.072 54.921 54.840 0.015 0.000 0.824 56 L CB 1.482 43.547 42.059 0.009 0.000 1.142 56 L HN 0.446 nan 8.230 nan 0.000 0.443 57 V N 0.746 120.674 119.914 0.023 0.000 3.087 57 V HA 0.606 4.726 4.120 0.000 0.000 0.306 57 V C -0.391 175.721 176.094 0.030 0.000 1.187 57 V CA -0.561 61.756 62.300 0.027 0.000 0.999 57 V CB 1.883 33.727 31.823 0.035 0.000 1.049 57 V HN 0.668 nan 8.190 nan 0.000 0.431 58 T N 5.655 120.226 114.554 0.029 0.000 2.781 58 T HA 0.464 4.814 4.350 0.000 0.000 0.305 58 T C -0.031 174.697 174.700 0.046 0.000 1.001 58 T CA -0.236 61.882 62.100 0.029 0.000 0.950 58 T CB 0.415 69.295 68.868 0.019 0.000 0.955 58 T HN 0.629 nan 8.240 nan 0.000 0.471 59 M N 3.617 123.255 119.600 0.064 0.000 2.156 59 M HA 0.198 4.678 4.480 0.000 0.000 0.345 59 M C 0.340 176.698 176.300 0.097 0.000 1.398 59 M CA -0.004 55.358 55.300 0.104 0.000 1.148 59 M CB 0.620 33.316 32.600 0.161 0.000 1.663 59 M HN 0.577 nan 8.290 nan 0.000 0.464 60 Q N 4.555 124.415 119.800 0.100 0.000 2.430 60 Q HA 0.443 4.783 4.340 0.000 0.000 0.245 60 Q C -1.146 174.965 176.000 0.185 0.000 1.021 60 Q CA -0.258 55.583 55.803 0.063 0.000 0.867 60 Q CB 0.633 29.349 28.738 -0.037 0.000 1.210 60 Q HN 0.649 nan 8.270 nan 0.000 0.487 61 I N 4.006 124.670 120.570 0.156 0.000 2.297 61 I HA 0.205 4.375 4.170 0.000 0.000 0.291 61 I C -0.816 175.405 176.117 0.173 0.000 1.033 61 I CA -0.608 60.827 61.300 0.224 0.000 1.253 61 I CB 0.520 38.634 38.000 0.191 0.000 1.396 61 I HN 0.515 nan 8.210 nan 0.000 0.476 62 W N 5.491 126.886 121.300 0.158 0.000 2.332 62 W HA 0.269 4.929 4.660 0.000 0.000 0.306 62 W C 0.243 176.804 176.519 0.071 0.000 1.149 62 W CA -0.193 57.221 57.345 0.115 0.000 1.271 62 W CB 0.524 30.040 29.460 0.094 0.000 1.243 62 W HN 0.348 nan 8.180 nan 0.000 0.459 63 D N 2.199 122.709 120.400 0.182 0.000 2.175 63 D HA 0.426 5.066 4.640 0.000 0.000 0.248 63 D C -0.068 176.303 176.300 0.119 0.000 1.047 63 D CA -0.026 54.048 54.000 0.124 0.000 0.883 63 D CB 1.233 42.062 40.800 0.048 0.000 1.180 63 D HN 0.311 nan 8.370 nan 0.000 0.438 64 T N -0.436 114.194 114.554 0.126 0.000 2.916 64 T HA 0.768 5.118 4.350 0.000 0.000 0.292 64 T C -0.356 174.437 174.700 0.156 0.000 1.064 64 T CA -1.055 61.136 62.100 0.151 0.000 1.011 64 T CB 1.341 70.342 68.868 0.223 0.000 1.152 64 T HN 0.372 nan 8.240 nan 0.000 0.510 65 A N 0.520 123.468 122.820 0.213 0.000 2.404 65 A HA 0.614 4.934 4.320 0.000 0.000 0.273 65 A C 1.445 179.200 177.584 0.285 0.000 1.144 65 A CA -0.119 52.073 52.037 0.258 0.000 0.806 65 A CB -0.235 18.954 19.000 0.316 0.000 1.080 65 A HN 1.200 nan 8.150 nan 0.000 0.509 66 G N 2.154 111.109 108.800 0.259 0.000 2.430 66 G HA2 0.110 4.070 3.960 0.000 0.000 0.216 66 G HA3 0.110 4.070 3.960 0.000 0.000 0.216 66 G C 0.603 175.709 174.900 0.343 0.000 1.146 66 G CA 0.041 45.311 45.100 0.283 0.000 0.793 66 G HN 0.613 nan 8.290 nan 0.000 0.537 67 L N 1.099 122.472 121.223 0.251 0.000 2.360 67 L HA 0.180 4.520 4.340 0.000 0.000 0.276 67 L C 1.577 178.498 176.870 0.084 0.000 1.121 67 L CA -0.315 54.585 54.840 0.100 0.000 0.845 67 L CB 1.539 43.530 42.059 -0.114 0.000 1.143 67 L HN 0.269 nan 8.230 nan 0.000 0.452 68 E N 3.015 123.253 120.200 0.063 0.000 2.160 68 E HA -0.221 4.129 4.350 0.000 0.000 0.195 68 E C 1.796 178.406 176.600 0.016 0.000 0.991 68 E CA 1.350 57.788 56.400 0.063 0.000 0.810 68 E CB 0.251 29.963 29.700 0.020 0.000 0.742 68 E HN 0.551 nan 8.360 nan 0.000 0.466 69 R N -0.773 119.652 120.500 -0.126 0.000 2.120 69 R HA -0.116 4.224 4.340 0.000 0.000 0.234 69 R C 1.302 177.596 176.300 -0.009 0.000 1.123 69 R CA 1.064 57.057 56.100 -0.179 0.000 0.975 69 R CB -0.073 29.968 30.300 -0.431 0.000 0.866 69 R HN 0.191 nan 8.270 nan 0.000 0.446 70 F N 0.761 120.773 119.950 0.103 0.000 2.664 70 F HA 0.221 4.748 4.527 0.000 0.000 0.303 70 F C 0.507 176.379 175.800 0.120 0.000 1.092 70 F CA -0.563 57.494 58.000 0.096 0.000 1.305 70 F CB -0.262 38.791 39.000 0.087 0.000 1.054 70 F HN -0.147 nan 8.300 nan 0.000 0.565 71 Q N 1.187 121.158 119.800 0.284 0.000 2.304 71 Q HA 0.258 4.598 4.340 0.000 0.000 0.260 71 Q C 0.647 176.786 176.000 0.230 0.000 0.965 71 Q CA -0.272 55.692 55.803 0.268 0.000 0.898 71 Q CB 1.192 30.085 28.738 0.257 0.000 1.196 71 Q HN 0.280 nan 8.270 nan 0.000 0.402 72 S N 1.961 117.806 115.700 0.242 0.000 2.632 72 S HA 0.241 4.711 4.470 0.000 0.000 0.267 72 S C 0.863 175.591 174.600 0.213 0.000 1.276 72 S CA -0.693 57.633 58.200 0.211 0.000 0.998 72 S CB 0.721 64.048 63.200 0.212 0.000 0.953 72 S HN 0.667 nan 8.310 nan 0.000 0.547 73 L N 0.712 122.035 121.223 0.167 0.000 2.375 73 L HA 0.226 4.566 4.340 0.000 0.000 0.215 73 L C 1.702 178.665 176.870 0.156 0.000 1.108 73 L CA 0.252 55.174 54.840 0.136 0.000 0.830 73 L CB -0.801 41.315 42.059 0.095 0.000 0.959 73 L HN 0.939 nan 8.230 nan 0.000 0.457 74 G N -0.114 108.806 108.800 0.201 0.000 2.334 74 G HA2 0.220 4.180 3.960 0.000 0.000 0.261 74 G HA3 0.220 4.180 3.960 0.000 0.000 0.261 74 G C 0.192 175.298 174.900 0.343 0.000 1.257 74 G CA -0.010 45.231 45.100 0.234 0.000 0.935 74 G HN 0.008 nan 8.290 nan 0.000 0.480 75 V N 2.516 122.540 119.914 0.183 0.000 3.252 75 V HA 0.374 4.494 4.120 0.000 0.000 0.320 75 V C 1.902 177.912 176.094 -0.139 0.000 1.459 75 V CA 0.891 63.206 62.300 0.024 0.000 1.095 75 V CB -0.004 31.765 31.823 -0.089 0.000 0.997 75 V HN 0.842 nan 8.190 nan 0.000 0.469 76 A N 0.685 123.508 122.820 0.004 0.000 2.015 76 A HA -0.106 4.214 4.320 0.000 0.000 0.219 76 A C 1.717 179.238 177.584 -0.106 0.000 1.163 76 A CA 1.847 53.863 52.037 -0.034 0.000 0.646 76 A CB -0.685 18.344 19.000 0.049 0.000 0.806 76 A HN 0.923 nan 8.150 nan 0.000 0.448 77 F N -2.448 117.398 119.950 -0.175 0.000 2.408 77 F HA -0.050 4.477 4.527 0.000 0.000 0.300 77 F C 1.729 177.199 175.800 -0.549 0.000 1.090 77 F CA 0.510 58.178 58.000 -0.552 0.000 1.427 77 F CB -0.760 37.528 39.000 -1.188 0.000 1.070 77 F HN 0.197 nan 8.300 nan 0.000 0.549 78 Y N 1.193 120.937 120.300 -0.927 0.000 2.114 78 Y HA -0.059 4.491 4.550 0.000 0.000 0.284 78 Y C 2.670 178.315 175.900 -0.424 0.000 1.119 78 Y CA 1.734 59.422 58.100 -0.686 0.000 1.108 78 Y CB -0.770 37.235 38.460 -0.757 0.000 0.995 78 Y HN -0.154 nan 8.280 nan 0.000 0.491 79 R N -0.612 119.774 120.500 -0.190 0.000 2.234 79 R HA -0.247 4.093 4.340 0.000 0.000 0.262 79 R C 1.993 178.236 176.300 -0.095 0.000 1.150 79 R CA 1.532 57.531 56.100 -0.168 0.000 0.981 79 R CB -1.091 29.128 30.300 -0.134 0.000 0.899 79 R HN 0.446 nan 8.270 nan 0.000 0.458 80 G N -0.382 108.384 108.800 -0.058 0.000 3.284 80 G HA2 0.350 4.311 3.960 0.000 0.000 0.236 80 G HA3 0.350 4.311 3.960 0.000 0.000 0.236 80 G C 0.051 174.997 174.900 0.076 0.000 1.158 80 G CA 0.130 45.236 45.100 0.010 0.000 0.774 80 G HN 0.408 nan 8.290 nan 0.000 0.545 81 A N 0.287 123.168 122.820 0.102 0.000 2.531 81 A HA 0.306 4.626 4.320 0.000 0.000 0.236 81 A C 0.904 178.744 177.584 0.426 0.000 1.062 81 A CA 0.243 52.436 52.037 0.259 0.000 0.760 81 A CB 0.449 19.703 19.000 0.423 0.000 0.995 81 A HN 0.236 nan 8.150 nan 0.000 0.501 82 D N -0.410 120.165 120.400 0.291 0.000 2.392 82 D HA 0.170 4.810 4.640 0.000 0.000 0.206 82 D C -0.103 176.132 176.300 -0.109 0.000 1.046 82 D CA 0.731 54.801 54.000 0.117 0.000 0.865 82 D CB 0.537 41.362 40.800 0.041 0.000 0.969 82 D HN 0.502 nan 8.370 nan 0.000 0.509 83 C N 0.430 119.766 119.300 0.060 0.000 3.181 83 C HA 0.484 4.944 4.460 0.000 0.000 0.362 83 C C -1.361 173.584 174.990 -0.075 0.000 1.125 83 C CA -1.045 57.894 59.018 -0.132 0.000 1.265 83 C CB 0.646 28.300 27.740 -0.143 0.000 1.632 83 C HN 0.332 nan 8.230 nan 0.000 0.525 84 C N 5.911 125.025 119.300 -0.309 0.000 2.319 84 C HA 0.823 5.283 4.460 0.000 0.000 0.323 84 C C -0.496 174.430 174.990 -0.107 0.000 1.277 84 C CA -0.134 58.612 59.018 -0.452 0.000 1.517 84 C CB -0.010 26.918 27.740 -1.354 0.000 2.206 84 C HN 0.797 nan 8.230 nan 0.000 0.486 85 V N 7.893 127.798 119.914 -0.014 0.000 2.370 85 V HA 0.412 4.532 4.120 0.000 0.000 0.279 85 V C -0.032 176.118 176.094 0.093 0.000 1.029 85 V CA -0.231 62.087 62.300 0.030 0.000 0.870 85 V CB 1.315 33.107 31.823 -0.052 0.000 0.984 85 V HN 0.762 nan 8.190 nan 0.000 0.451 86 L N 5.922 127.249 121.223 0.172 0.000 2.287 86 L HA 0.646 4.987 4.340 0.000 0.000 0.287 86 L C -0.575 176.399 176.870 0.172 0.000 1.022 86 L CA -0.614 54.331 54.840 0.175 0.000 0.814 86 L CB 1.733 43.965 42.059 0.288 0.000 1.217 86 L HN 0.347 nan 8.230 nan 0.000 0.420 87 V N 3.721 123.685 119.914 0.083 0.000 2.555 87 V HA 0.566 4.686 4.120 0.000 0.000 0.302 87 V C -0.379 175.827 176.094 0.186 0.000 1.038 87 V CA -0.597 61.762 62.300 0.098 0.000 0.887 87 V CB 1.630 33.461 31.823 0.012 0.000 0.991 87 V HN 0.596 nan 8.190 nan 0.000 0.434 88 F N 0.745 120.743 119.950 0.080 0.000 2.629 88 F HA 0.790 5.317 4.527 0.000 0.000 0.316 88 F C -0.858 175.000 175.800 0.097 0.000 1.081 88 F CA -1.148 56.910 58.000 0.096 0.000 0.954 88 F CB 1.700 40.792 39.000 0.153 0.000 1.337 88 F HN 0.413 nan 8.300 nan 0.000 0.474 89 D N 1.506 122.019 120.400 0.189 0.000 2.373 89 D HA 0.235 4.875 4.640 0.000 0.000 0.227 89 D C 0.836 177.214 176.300 0.130 0.000 1.091 89 D CA -0.319 53.711 54.000 0.050 0.000 0.840 89 D CB 1.930 42.782 40.800 0.086 0.000 1.060 89 D HN 0.467 nan 8.370 nan 0.000 0.502 90 V N 3.419 123.305 119.914 -0.048 0.000 2.688 90 V HA -0.221 3.899 4.120 0.000 0.000 0.256 90 V C 2.244 178.390 176.094 0.085 0.000 1.084 90 V CA 2.474 64.809 62.300 0.059 0.000 1.103 90 V CB -0.741 31.056 31.823 -0.042 0.000 0.688 90 V HN 0.799 nan 8.190 nan 0.000 0.480 91 T N -2.791 111.799 114.554 0.059 0.000 3.107 91 T HA 0.426 4.776 4.350 0.000 0.000 0.249 91 T C 0.563 175.302 174.700 0.065 0.000 1.096 91 T CA 0.561 62.691 62.100 0.049 0.000 1.012 91 T CB 0.245 69.130 68.868 0.028 0.000 0.977 91 T HN 0.423 nan 8.240 nan 0.000 0.527 92 A N 2.848 125.731 122.820 0.106 0.000 2.763 92 A HA 0.630 4.950 4.320 0.000 0.000 0.325 92 A C -1.512 176.160 177.584 0.147 0.000 1.209 92 A CA -1.616 50.486 52.037 0.107 0.000 0.764 92 A CB 1.173 20.232 19.000 0.098 0.000 1.120 92 A HN 0.085 nan 8.150 nan 0.000 0.463 93 P HA -0.270 nan 4.420 nan 0.000 0.217 93 P C 1.224 178.598 177.300 0.123 0.000 1.148 93 P CA 1.402 64.568 63.100 0.111 0.000 0.834 93 P CB 0.111 31.847 31.700 0.060 0.000 0.783 94 N N 0.453 119.208 118.700 0.093 0.000 2.104 94 N HA -0.143 4.597 4.740 0.000 0.000 0.190 94 N C 1.645 177.208 175.510 0.090 0.000 1.024 94 N CA 2.572 55.664 53.050 0.070 0.000 0.853 94 N CB -0.679 37.843 38.487 0.060 0.000 1.008 94 N HN 0.218 nan 8.380 nan 0.000 0.424 95 T N -2.580 112.064 114.554 0.150 0.000 3.035 95 T HA -0.090 4.260 4.350 0.000 0.000 0.268 95 T C 1.741 176.546 174.700 0.174 0.000 1.109 95 T CA 0.469 62.691 62.100 0.202 0.000 1.119 95 T CB -0.598 68.421 68.868 0.252 0.000 0.900 95 T HN 0.228 nan 8.240 nan 0.000 0.503 96 F N 2.029 121.918 119.950 -0.102 0.000 2.270 96 F HA 0.356 4.883 4.527 0.000 0.000 0.295 96 F C 2.072 177.590 175.800 -0.471 0.000 1.087 96 F CA 0.447 58.140 58.000 -0.511 0.000 1.365 96 F CB -0.057 38.537 39.000 -0.677 0.000 1.056 96 F HN -0.009 nan 8.300 nan 0.000 0.506 97 K N -0.316 119.895 120.400 -0.316 0.000 2.362 97 K HA -0.073 4.247 4.320 0.000 0.000 0.200 97 K C 1.621 178.032 176.600 -0.315 0.000 1.046 97 K CA 1.497 57.565 56.287 -0.365 0.000 0.952 97 K CB -0.394 32.027 32.500 -0.131 0.000 0.753 97 K HN 0.416 nan 8.250 nan 0.000 0.466 98 T N -1.421 113.010 114.554 -0.205 0.000 3.107 98 T HA 0.139 4.489 4.350 0.000 0.000 0.249 98 T C 1.723 176.383 174.700 -0.067 0.000 1.096 98 T CA -0.060 61.971 62.100 -0.116 0.000 1.012 98 T CB -0.127 68.750 68.868 0.015 0.000 0.977 98 T HN 0.033 nan 8.240 nan 0.000 0.527 99 L N 1.172 122.237 121.223 -0.263 0.000 2.043 99 L HA -0.146 4.194 4.340 0.000 0.000 0.212 99 L C 2.597 179.489 176.870 0.038 0.000 1.075 99 L CA 1.650 56.341 54.840 -0.249 0.000 0.752 99 L CB -0.610 40.760 42.059 -1.149 0.000 0.891 99 L HN 0.263 nan 8.230 nan 0.000 0.432 100 D N -0.485 119.933 120.400 0.030 0.000 2.144 100 D HA -0.146 4.494 4.640 0.000 0.000 0.199 100 D C 2.369 178.716 176.300 0.080 0.000 0.984 100 D CA 1.748 55.866 54.000 0.196 0.000 0.834 100 D CB 0.064 40.956 40.800 0.153 0.000 0.955 100 D HN 0.399 nan 8.370 nan 0.000 0.465 101 S N -0.624 115.057 115.700 -0.031 0.000 2.383 101 S HA -0.164 4.306 4.470 0.000 0.000 0.227 101 S C 2.085 176.643 174.600 -0.070 0.000 1.026 101 S CA 0.510 58.635 58.200 -0.125 0.000 0.981 101 S CB -0.958 62.069 63.200 -0.289 0.000 0.818 101 S HN 0.393 nan 8.310 nan 0.000 0.472 102 W N 1.984 123.327 121.300 0.072 0.000 2.381 102 W HA 0.156 4.816 4.660 0.000 0.000 0.301 102 W C 3.023 179.670 176.519 0.215 0.000 1.205 102 W CA 0.658 58.090 57.345 0.145 0.000 1.285 102 W CB -0.146 29.400 29.460 0.144 0.000 1.133 102 W HN 0.260 nan 8.180 nan 0.000 0.521 103 R N 0.771 121.512 120.500 0.402 0.000 2.073 103 R HA -0.181 4.159 4.340 0.000 0.000 0.234 103 R C 1.572 178.044 176.300 0.287 0.000 1.134 103 R CA 2.235 58.502 56.100 0.280 0.000 0.952 103 R CB -0.522 29.785 30.300 0.011 0.000 0.850 103 R HN 0.037 nan 8.270 nan 0.000 0.433 104 D N 0.087 120.587 120.400 0.166 0.000 2.144 104 D HA -0.171 4.469 4.640 0.000 0.000 0.200 104 D C 1.748 178.097 176.300 0.082 0.000 0.978 104 D CA 1.283 55.340 54.000 0.095 0.000 0.833 104 D CB -0.178 40.635 40.800 0.021 0.000 0.961 104 D HN 0.366 nan 8.370 nan 0.000 0.470 105 E N 0.190 120.457 120.200 0.112 0.000 2.077 105 E HA -0.174 4.176 4.350 0.000 0.000 0.193 105 E C 1.885 178.499 176.600 0.024 0.000 0.989 105 E CA 0.706 57.134 56.400 0.047 0.000 0.800 105 E CB -0.530 29.241 29.700 0.118 0.000 0.746 105 E HN 0.258 nan 8.360 nan 0.000 0.452 106 F N 0.756 120.795 119.950 0.148 0.000 2.102 106 F HA -0.105 4.422 4.527 0.000 0.000 0.298 106 F C 1.839 177.624 175.800 -0.024 0.000 1.105 106 F CA 1.601 59.689 58.000 0.148 0.000 1.239 106 F CB -0.271 38.950 39.000 0.368 0.000 0.991 106 F HN 0.049 nan 8.300 nan 0.000 0.474 107 L N -0.017 121.266 121.223 0.099 0.000 2.042 107 L HA -0.266 4.074 4.340 0.000 0.000 0.210 107 L C 2.508 179.243 176.870 -0.225 0.000 1.076 107 L CA 1.576 56.384 54.840 -0.053 0.000 0.749 107 L CB -0.771 41.355 42.059 0.112 0.000 0.893 107 L HN 0.227 nan 8.230 nan 0.000 0.432 108 I N -0.789 119.664 120.570 -0.195 0.000 2.179 108 I HA -0.267 3.903 4.170 0.000 0.000 0.242 108 I C 2.693 178.608 176.117 -0.338 0.000 1.088 108 I CA 1.068 62.236 61.300 -0.220 0.000 1.357 108 I CB -0.274 37.622 38.000 -0.174 0.000 1.051 108 I HN 0.355 nan 8.210 nan 0.000 0.409 109 Q N 0.462 119.951 119.800 -0.519 0.000 2.123 109 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 109 Q C 2.308 177.939 176.000 -0.616 0.000 0.966 109 Q CA 1.663 57.052 55.803 -0.689 0.000 0.845 109 Q CB -0.368 27.566 28.738 -1.341 0.000 0.907 109 Q HN 0.541 nan 8.270 nan 0.000 0.439 110 A N 0.290 122.670 122.820 -0.734 0.000 2.030 110 A HA 0.069 4.389 4.320 0.000 0.000 0.215 110 A C 0.910 178.235 177.584 -0.433 0.000 1.164 110 A CA 0.592 52.239 52.037 -0.649 0.000 0.697 110 A CB 0.103 18.397 19.000 -1.176 0.000 0.827 110 A HN 0.200 nan 8.150 nan 0.000 0.457 111 S N 0.228 115.699 115.700 -0.382 0.000 3.550 111 S HA -0.090 4.380 4.470 0.000 0.000 0.372 111 S C -2.415 172.077 174.600 -0.179 0.000 0.966 111 S CA 0.602 58.664 58.200 -0.230 0.000 1.229 111 S CB -1.712 61.384 63.200 -0.174 0.000 0.917 111 S HN 0.610 nan 8.310 nan 0.000 0.496 112 P HA 0.362 nan 4.420 nan 0.000 0.271 112 P C 0.312 177.614 177.300 0.004 0.000 1.218 112 P CA -0.505 62.538 63.100 -0.094 0.000 0.780 112 P CB 0.560 32.150 31.700 -0.183 0.000 0.901 113 R N 1.691 122.223 120.500 0.055 0.000 2.490 113 R HA 0.208 4.548 4.340 0.000 0.000 0.278 113 R C -0.199 176.157 176.300 0.093 0.000 1.069 113 R CA -0.086 56.045 56.100 0.053 0.000 1.080 113 R CB -0.110 30.217 30.300 0.046 0.000 1.030 113 R HN 0.515 nan 8.270 nan 0.000 0.491 114 D N 2.784 123.228 120.400 0.073 0.000 2.746 114 D HA -0.086 4.554 4.640 0.000 0.000 0.241 114 D C -1.830 174.555 176.300 0.141 0.000 1.140 114 D CA 0.310 54.362 54.000 0.088 0.000 0.707 114 D CB -0.069 40.781 40.800 0.082 0.000 1.034 114 D HN 0.528 nan 8.370 nan 0.000 0.423 115 P HA -0.192 nan 4.420 nan 0.000 0.216 115 P C 1.243 178.691 177.300 0.245 0.000 1.154 115 P CA 1.177 64.391 63.100 0.189 0.000 0.865 115 P CB 0.169 31.939 31.700 0.116 0.000 0.789 116 E N -1.157 119.131 120.200 0.146 0.000 2.265 116 E HA -0.099 4.251 4.350 0.000 0.000 0.196 116 E C 1.131 177.811 176.600 0.133 0.000 0.996 116 E CA 0.832 57.298 56.400 0.112 0.000 0.832 116 E CB -0.822 28.900 29.700 0.036 0.000 0.756 116 E HN 0.402 nan 8.360 nan 0.000 0.491 117 N N -0.264 118.525 118.700 0.149 0.000 2.205 117 N HA 0.015 4.755 4.740 0.000 0.000 0.201 117 N C -0.127 175.462 175.510 0.132 0.000 1.128 117 N CA -0.199 52.919 53.050 0.113 0.000 0.867 117 N CB 0.295 38.820 38.487 0.063 0.000 0.996 117 N HN 0.066 nan 8.380 nan 0.000 0.503 118 F N 3.317 123.325 119.950 0.097 0.000 2.518 118 F HA 0.207 4.734 4.527 0.000 0.000 0.359 118 F C -1.935 173.837 175.800 -0.045 0.000 1.118 118 F CA -1.736 56.275 58.000 0.018 0.000 1.287 118 F CB 0.671 39.681 39.000 0.017 0.000 1.132 118 F HN -0.100 nan 8.300 nan 0.000 0.587 119 P HA 0.125 nan 4.420 nan 0.000 0.269 119 P C -1.290 175.786 177.300 -0.373 0.000 1.252 119 P CA 0.539 63.353 63.100 -0.477 0.000 0.780 119 P CB 0.010 31.378 31.700 -0.552 0.000 0.829 120 F N 2.109 122.061 119.950 0.005 0.000 2.546 120 F HA 0.551 5.078 4.527 0.000 0.000 0.320 120 F C -0.002 175.833 175.800 0.058 0.000 1.076 120 F CA -0.845 57.181 58.000 0.044 0.000 0.928 120 F CB 1.909 40.964 39.000 0.092 0.000 1.189 120 F HN -0.052 nan 8.300 nan 0.000 0.465 121 V N 3.372 123.445 119.914 0.266 0.000 2.623 121 V HA 0.436 4.556 4.120 0.000 0.000 0.304 121 V C -0.855 175.408 176.094 0.283 0.000 1.054 121 V CA -0.848 61.592 62.300 0.234 0.000 0.882 121 V CB 1.892 33.765 31.823 0.083 0.000 1.002 121 V HN 0.487 nan 8.190 nan 0.000 0.424 122 V N 6.246 126.398 119.914 0.397 0.000 2.427 122 V HA 0.524 4.644 4.120 0.000 0.000 0.286 122 V C -0.241 176.129 176.094 0.460 0.000 1.034 122 V CA -0.470 62.120 62.300 0.484 0.000 0.893 122 V CB 1.625 33.844 31.823 0.661 0.000 0.982 122 V HN 0.637 nan 8.190 nan 0.000 0.452 123 L N 4.297 125.706 121.223 0.311 0.000 2.343 123 L HA 0.637 4.977 4.340 0.000 0.000 0.278 123 L C 0.616 177.429 176.870 -0.095 0.000 0.996 123 L CA -0.467 54.433 54.840 0.099 0.000 0.831 123 L CB 1.759 43.801 42.059 -0.029 0.000 1.232 123 L HN 0.758 nan 8.230 nan 0.000 0.413 124 G N 1.615 110.271 108.800 -0.240 0.000 2.475 124 G HA2 0.237 4.197 3.960 0.000 0.000 0.322 124 G HA3 0.237 4.197 3.960 0.000 0.000 0.322 124 G C -0.441 174.181 174.900 -0.462 0.000 1.044 124 G CA -0.245 44.349 45.100 -0.843 0.000 1.047 124 G HN 0.565 nan 8.290 nan 0.000 0.436 125 N N 1.246 119.692 118.700 -0.423 0.000 2.476 125 N HA 0.320 5.060 4.740 0.000 0.000 0.275 125 N C 0.608 176.029 175.510 -0.149 0.000 1.190 125 N CA -0.493 52.435 53.050 -0.203 0.000 0.977 125 N CB 0.532 38.949 38.487 -0.117 0.000 1.200 125 N HN 0.488 nan 8.380 nan 0.000 0.515 126 K N 0.367 120.714 120.400 -0.089 0.000 3.218 126 K HA -0.131 4.189 4.320 0.000 0.000 0.276 126 K C 0.806 177.369 176.600 -0.061 0.000 1.173 126 K CA 0.775 57.026 56.287 -0.061 0.000 0.812 126 K CB -2.105 30.377 32.500 -0.031 0.000 1.275 126 K HN 0.645 nan 8.250 nan 0.000 0.504 127 I N -1.433 119.093 120.570 -0.073 0.000 2.756 127 I HA -0.178 3.992 4.170 0.000 0.000 0.262 127 I C 1.813 177.902 176.117 -0.046 0.000 1.225 127 I CA 1.537 62.804 61.300 -0.056 0.000 1.472 127 I CB -0.339 37.625 38.000 -0.059 0.000 1.094 127 I HN 0.174 nan 8.210 nan 0.000 0.454 128 D N 2.001 122.367 120.400 -0.058 0.000 2.348 128 D HA -0.055 4.585 4.640 0.000 0.000 0.216 128 D C 0.923 177.201 176.300 -0.037 0.000 0.970 128 D CA 0.386 54.353 54.000 -0.055 0.000 0.889 128 D CB -0.082 40.668 40.800 -0.084 0.000 0.912 128 D HN 0.421 nan 8.370 nan 0.000 0.524 129 L N 1.597 122.804 121.223 -0.028 0.000 2.371 129 L HA 0.120 4.460 4.340 0.000 0.000 0.272 129 L C 1.931 178.796 176.870 -0.009 0.000 1.124 129 L CA -0.513 54.319 54.840 -0.013 0.000 0.816 129 L CB 1.453 43.509 42.059 -0.005 0.000 1.129 129 L HN -0.020 nan 8.230 nan 0.000 0.448 130 E N 1.584 121.781 120.200 -0.004 0.000 2.208 130 E HA -0.161 4.189 4.350 0.000 0.000 0.193 130 E C 0.473 177.074 176.600 0.001 0.000 0.988 130 E CA 0.683 57.082 56.400 -0.002 0.000 0.828 130 E CB -0.222 29.478 29.700 -0.001 0.000 0.763 130 E HN 0.703 nan 8.360 nan 0.000 0.478 131 N N 2.243 120.946 118.700 0.004 0.000 2.878 131 N HA -0.036 4.704 4.740 0.000 0.000 0.282 131 N C -0.316 175.200 175.510 0.010 0.000 1.284 131 N CA -0.145 52.910 53.050 0.007 0.000 1.053 131 N CB -0.124 38.368 38.487 0.010 0.000 1.382 131 N HN 0.112 nan 8.380 nan 0.000 0.529 132 R N 0.439 120.944 120.500 0.007 0.000 2.570 132 R HA -0.014 4.327 4.340 0.000 0.000 0.277 132 R C 0.322 176.629 176.300 0.013 0.000 1.039 132 R CA 0.557 56.664 56.100 0.012 0.000 1.065 132 R CB 0.559 30.864 30.300 0.008 0.000 0.964 132 R HN 0.348 nan 8.270 nan 0.000 0.428 133 Q N 2.283 122.095 119.800 0.020 0.000 2.126 133 Q HA 0.175 4.515 4.340 0.000 0.000 0.233 133 Q C -0.837 175.156 176.000 -0.012 0.000 0.788 133 Q CA -0.129 55.680 55.803 0.010 0.000 0.968 133 Q CB 1.703 30.453 28.738 0.019 0.000 1.163 133 Q HN 0.372 nan 8.270 nan 0.000 0.471 134 V N 1.648 121.556 119.914 -0.009 0.000 2.357 134 V HA 0.524 4.644 4.120 0.000 0.000 0.284 134 V C -0.047 175.996 176.094 -0.084 0.000 1.018 134 V CA -0.751 61.486 62.300 -0.105 0.000 0.841 134 V CB 1.198 32.949 31.823 -0.121 0.000 0.991 134 V HN 0.204 nan 8.190 nan 0.000 0.437 135 A N 3.808 126.554 122.820 -0.123 0.000 2.425 135 A HA 0.381 4.701 4.320 0.000 0.000 0.249 135 A C 1.462 179.008 177.584 -0.063 0.000 1.084 135 A CA 0.217 52.212 52.037 -0.069 0.000 0.781 135 A CB 0.231 19.195 19.000 -0.061 0.000 1.019 135 A HN 0.869 nan 8.150 nan 0.000 0.490 136 T N 1.239 115.806 114.554 0.021 0.000 2.720 136 T HA -0.166 4.184 4.350 0.000 0.000 0.268 136 T C 1.949 176.661 174.700 0.020 0.000 1.037 136 T CA 1.841 64.000 62.100 0.098 0.000 1.144 136 T CB -0.171 68.777 68.868 0.134 0.000 0.864 136 T HN 0.754 nan 8.240 nan 0.000 0.444 137 K N 0.939 121.337 120.400 -0.004 0.000 2.063 137 K HA -0.136 4.184 4.320 0.000 0.000 0.208 137 K C 2.520 179.099 176.600 -0.035 0.000 1.048 137 K CA 1.228 57.506 56.287 -0.015 0.000 0.928 137 K CB -0.117 32.376 32.500 -0.013 0.000 0.713 137 K HN 0.195 nan 8.250 nan 0.000 0.442 138 R N 0.118 120.572 120.500 -0.077 0.000 2.073 138 R HA -0.112 4.228 4.340 0.000 0.000 0.234 138 R C 2.168 178.422 176.300 -0.077 0.000 1.134 138 R CA 1.390 57.441 56.100 -0.082 0.000 0.952 138 R CB -0.305 29.884 30.300 -0.185 0.000 0.850 138 R HN 0.266 nan 8.270 nan 0.000 0.433 139 A N 0.832 123.481 122.820 -0.285 0.000 1.902 139 A HA -0.199 4.121 4.320 0.000 0.000 0.217 139 A C 2.063 179.518 177.584 -0.216 0.000 1.181 139 A CA 1.442 53.284 52.037 -0.325 0.000 0.623 139 A CB -0.479 18.183 19.000 -0.564 0.000 0.818 139 A HN 0.509 nan 8.150 nan 0.000 0.443 140 Q N -0.613 119.054 119.800 -0.221 0.000 2.124 140 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 140 Q C 2.378 178.421 176.000 0.072 0.000 0.977 140 Q CA 1.283 57.049 55.803 -0.062 0.000 0.850 140 Q CB -0.391 28.359 28.738 0.019 0.000 0.901 140 Q HN 0.692 nan 8.270 nan 0.000 0.429 141 A N 0.234 123.107 122.820 0.088 0.000 1.898 141 A HA -0.196 4.124 4.320 0.000 0.000 0.216 141 A C 1.719 179.421 177.584 0.197 0.000 1.181 141 A CA 1.153 53.272 52.037 0.136 0.000 0.620 141 A CB -0.961 18.104 19.000 0.108 0.000 0.819 141 A HN 0.635 nan 8.150 nan 0.000 0.442 142 W N 0.193 121.528 121.300 0.058 0.000 2.358 142 W HA -0.214 4.446 4.660 0.000 0.000 0.303 142 W C 2.265 178.781 176.519 -0.006 0.000 1.208 142 W CA 1.839 59.195 57.345 0.019 0.000 1.274 142 W CB -0.589 28.879 29.460 0.013 0.000 1.138 142 W HN 0.353 nan 8.180 nan 0.000 0.515 143 C N -0.745 118.665 119.300 0.183 0.000 2.422 143 C HA -0.205 4.255 4.460 0.000 0.000 0.279 143 C C 2.462 177.410 174.990 -0.071 0.000 1.305 143 C CA 1.178 60.211 59.018 0.024 0.000 1.757 143 C CB -1.830 26.020 27.740 0.182 0.000 1.962 143 C HN 0.500 nan 8.230 nan 0.000 0.499 144 Y N 2.459 122.705 120.300 -0.091 0.000 2.242 144 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 144 Y C 2.746 178.555 175.900 -0.152 0.000 1.137 144 Y CA 1.829 59.876 58.100 -0.088 0.000 1.181 144 Y CB -0.474 37.959 38.460 -0.045 0.000 0.989 144 Y HN 0.401 nan 8.280 nan 0.000 0.527 145 S N -0.413 115.172 115.700 -0.192 0.000 2.442 145 S HA -0.108 4.362 4.470 0.000 0.000 0.236 145 S C 1.354 175.697 174.600 -0.429 0.000 1.007 145 S CA 0.457 58.482 58.200 -0.291 0.000 0.965 145 S CB -0.249 62.799 63.200 -0.253 0.000 0.773 145 S HN 0.132 nan 8.310 nan 0.000 0.504 146 K N 2.005 122.078 120.400 -0.546 0.000 2.948 146 K HA 0.313 4.633 4.320 0.000 0.000 0.323 146 K C 0.425 176.809 176.600 -0.361 0.000 1.015 146 K CA -0.291 55.687 56.287 -0.515 0.000 1.117 146 K CB -0.325 31.798 32.500 -0.628 0.000 1.264 146 K HN 0.187 nan 8.250 nan 0.000 0.486 147 N N 2.010 120.562 118.700 -0.247 0.000 3.250 147 N HA 0.020 4.760 4.740 0.000 0.000 0.307 147 N C -1.116 174.281 175.510 -0.188 0.000 1.355 147 N CA 0.106 53.034 53.050 -0.203 0.000 1.192 147 N CB -1.201 37.230 38.487 -0.093 0.000 1.478 147 N HN 0.489 nan 8.380 nan 0.000 0.543 148 N N 0.525 119.054 118.700 -0.283 0.000 2.681 148 N HA -0.209 4.531 4.740 0.000 0.000 0.259 148 N C -0.720 174.781 175.510 -0.014 0.000 1.066 148 N CA 0.615 53.573 53.050 -0.153 0.000 0.717 148 N CB -1.460 36.953 38.487 -0.122 0.000 0.885 148 N HN 0.581 nan 8.380 nan 0.000 0.547 149 I N -1.456 119.114 120.570 0.000 0.000 2.472 149 I HA 0.581 4.751 4.170 0.000 0.000 0.290 149 I C -1.618 174.588 176.117 0.147 0.000 1.016 149 I CA -1.900 59.454 61.300 0.091 0.000 1.348 149 I CB 0.957 39.031 38.000 0.123 0.000 1.417 149 I HN 0.042 nan 8.210 nan 0.000 0.521 150 P HA 0.003 nan 4.420 nan 0.000 0.268 150 P C -1.523 175.918 177.300 0.235 0.000 1.205 150 P CA 0.458 63.644 63.100 0.143 0.000 0.771 150 P CB 0.442 32.257 31.700 0.190 0.000 0.858 151 Y N 3.427 123.671 120.300 -0.092 0.000 2.391 151 Y HA 0.590 5.140 4.550 0.000 0.000 0.341 151 Y C -1.640 174.084 175.900 -0.293 0.000 0.965 151 Y CA -1.413 56.684 58.100 -0.004 0.000 1.067 151 Y CB 1.145 39.659 38.460 0.090 0.000 1.199 151 Y HN 0.171 nan 8.280 nan 0.000 0.450 152 F N 3.710 123.375 119.950 -0.474 0.000 2.540 152 F HA 0.459 4.986 4.527 0.000 0.000 0.317 152 F C -0.356 175.036 175.800 -0.679 0.000 1.104 152 F CA -0.956 56.741 58.000 -0.505 0.000 0.913 152 F CB 1.992 40.840 39.000 -0.252 0.000 1.170 152 F HN 0.387 nan 8.300 nan 0.000 0.450 153 E N 1.930 121.893 120.200 -0.395 0.000 2.134 153 E HA 0.455 4.806 4.350 0.000 0.000 0.278 153 E C -0.460 176.061 176.600 -0.132 0.000 0.959 153 E CA -0.471 55.754 56.400 -0.293 0.000 0.783 153 E CB 1.857 31.428 29.700 -0.213 0.000 1.095 153 E HN 0.697 nan 8.360 nan 0.000 0.399 154 T N -0.796 113.684 114.554 -0.124 0.000 2.888 154 T HA 0.570 4.920 4.350 0.000 0.000 0.288 154 T C -0.343 174.307 174.700 -0.084 0.000 1.063 154 T CA -0.961 61.091 62.100 -0.081 0.000 1.010 154 T CB 1.901 70.728 68.868 -0.069 0.000 1.214 154 T HN 0.211 nan 8.240 nan 0.000 0.533 155 S N -0.728 114.929 115.700 -0.072 0.000 2.737 155 S HA 0.591 5.061 4.470 0.000 0.000 0.269 155 S C 0.848 175.383 174.600 -0.109 0.000 1.150 155 S CA -0.147 57.994 58.200 -0.099 0.000 1.077 155 S CB 0.635 63.767 63.200 -0.113 0.000 1.075 155 S HN 1.141 nan 8.310 nan 0.000 0.476 156 A N 4.819 127.581 122.820 -0.096 0.000 1.968 156 A HA 0.067 4.387 4.320 0.000 0.000 0.217 156 A C 1.942 179.305 177.584 -0.369 0.000 1.169 156 A CA 1.329 53.333 52.037 -0.054 0.000 0.638 156 A CB -0.369 18.716 19.000 0.142 0.000 0.812 156 A HN 0.789 nan 8.150 nan 0.000 0.446 157 K N -0.279 119.645 120.400 -0.793 0.000 2.057 157 K HA -0.111 4.209 4.320 0.000 0.000 0.206 157 K C 1.045 177.249 176.600 -0.660 0.000 1.050 157 K CA 1.477 56.856 56.287 -1.513 0.000 0.935 157 K CB 0.003 31.799 32.500 -1.174 0.000 0.715 157 K HN 0.331 nan 8.250 nan 0.000 0.439 158 E N -0.366 119.620 120.200 -0.357 0.000 2.474 158 E HA 0.097 4.447 4.350 0.000 0.000 0.195 158 E C 0.003 176.528 176.600 -0.125 0.000 1.039 158 E CA 0.542 56.826 56.400 -0.193 0.000 0.881 158 E CB 0.881 30.500 29.700 -0.135 0.000 0.970 158 E HN 0.389 nan 8.360 nan 0.000 0.486 159 A N 1.427 124.172 122.820 -0.125 0.000 2.739 159 A HA -0.217 4.103 4.320 0.000 0.000 0.296 159 A C 0.204 177.770 177.584 -0.031 0.000 1.488 159 A CA 0.531 52.538 52.037 -0.049 0.000 0.746 159 A CB -2.530 16.455 19.000 -0.025 0.000 1.047 159 A HN 0.299 nan 8.150 nan 0.000 0.477 160 I N -0.517 120.027 120.570 -0.043 0.000 2.321 160 I HA 0.288 4.458 4.170 0.000 0.000 0.291 160 I C 1.247 177.355 176.117 -0.015 0.000 0.998 160 I CA 0.003 61.286 61.300 -0.028 0.000 1.227 160 I CB 0.984 38.959 38.000 -0.042 0.000 1.368 160 I HN 0.568 nan 8.210 nan 0.000 0.466 161 N N 2.694 121.396 118.700 0.003 0.000 2.778 161 N HA -0.191 4.549 4.740 0.000 0.000 0.249 161 N C 1.005 176.501 175.510 -0.023 0.000 1.069 161 N CA 0.284 53.341 53.050 0.012 0.000 0.831 161 N CB -0.373 38.134 38.487 0.034 0.000 1.142 161 N HN 0.448 nan 8.380 nan 0.000 0.573 162 V N 0.367 120.290 119.914 0.015 0.000 2.283 162 V HA -0.161 3.959 4.120 0.000 0.000 0.243 162 V C 2.161 178.322 176.094 0.112 0.000 1.039 162 V CA 1.775 64.120 62.300 0.076 0.000 1.016 162 V CB -0.236 31.670 31.823 0.140 0.000 0.650 162 V HN 0.293 nan 8.190 nan 0.000 0.449 163 E N 0.145 120.413 120.200 0.114 0.000 2.077 163 E HA -0.237 4.113 4.350 0.000 0.000 0.193 163 E C 2.269 178.888 176.600 0.031 0.000 0.989 163 E CA 1.307 57.792 56.400 0.142 0.000 0.800 163 E CB -0.268 29.503 29.700 0.119 0.000 0.746 163 E HN 0.661 nan 8.360 nan 0.000 0.452 164 Q N 0.693 120.476 119.800 -0.028 0.000 2.050 164 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 164 Q C 2.148 177.922 176.000 -0.377 0.000 0.980 164 Q CA 1.846 57.602 55.803 -0.079 0.000 0.840 164 Q CB -0.500 28.253 28.738 0.024 0.000 0.898 164 Q HN 0.297 nan 8.270 nan 0.000 0.424 165 A N -0.101 122.324 122.820 -0.658 0.000 1.883 165 A HA -0.168 4.152 4.320 0.000 0.000 0.217 165 A C 1.824 178.873 177.584 -0.891 0.000 1.186 165 A CA 1.362 52.577 52.037 -1.371 0.000 0.624 165 A CB -0.861 17.532 19.000 -1.010 0.000 0.822 165 A HN 0.380 nan 8.150 nan 0.000 0.444 166 F N 0.096 119.712 119.950 -0.557 0.000 2.451 166 F HA -0.099 4.428 4.527 0.000 0.000 0.299 166 F C 2.614 178.215 175.800 -0.332 0.000 1.101 166 F CA 1.432 59.097 58.000 -0.559 0.000 1.436 166 F CB -0.191 38.138 39.000 -1.119 0.000 1.074 166 F HN 0.324 nan 8.300 nan 0.000 0.553 167 Q N -0.756 118.985 119.800 -0.098 0.000 2.079 167 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 167 Q C 2.145 178.115 176.000 -0.049 0.000 0.974 167 Q CA 1.935 57.726 55.803 -0.021 0.000 0.840 167 Q CB -0.282 28.455 28.738 -0.001 0.000 0.898 167 Q HN 0.275 nan 8.270 nan 0.000 0.430 168 T N 0.948 115.426 114.554 -0.127 0.000 2.857 168 T HA -0.053 4.297 4.350 0.000 0.000 0.266 168 T C 1.811 176.465 174.700 -0.077 0.000 1.048 168 T CA 0.728 62.799 62.100 -0.048 0.000 1.139 168 T CB -0.089 68.815 68.868 0.061 0.000 0.874 168 T HN 0.184 nan 8.240 nan 0.000 0.455 169 I N 1.345 121.805 120.570 -0.183 0.000 2.163 169 I HA -0.205 3.965 4.170 0.000 0.000 0.243 169 I C 2.867 178.949 176.117 -0.057 0.000 1.085 169 I CA 1.223 62.427 61.300 -0.160 0.000 1.347 169 I CB -0.413 37.398 38.000 -0.314 0.000 1.044 169 I HN 0.190 nan 8.210 nan 0.000 0.408 170 A N 0.584 123.399 122.820 -0.009 0.000 1.898 170 A HA -0.236 4.084 4.320 0.000 0.000 0.216 170 A C 2.432 180.024 177.584 0.014 0.000 1.181 170 A CA 1.738 53.799 52.037 0.039 0.000 0.620 170 A CB -0.617 18.435 19.000 0.086 0.000 0.819 170 A HN 0.362 nan 8.150 nan 0.000 0.442 171 R N -0.311 120.191 120.500 0.004 0.000 2.073 171 R HA -0.151 4.189 4.340 0.000 0.000 0.234 171 R C 1.640 177.930 176.300 -0.017 0.000 1.134 171 R CA 1.846 57.948 56.100 0.003 0.000 0.952 171 R CB -0.298 30.010 30.300 0.013 0.000 0.850 171 R HN 0.490 nan 8.270 nan 0.000 0.433 172 N N 0.469 119.149 118.700 -0.033 0.000 2.244 172 N HA -0.082 4.658 4.740 0.000 0.000 0.183 172 N C 1.428 176.873 175.510 -0.109 0.000 1.016 172 N CA 1.329 54.338 53.050 -0.068 0.000 0.866 172 N CB -0.260 38.184 38.487 -0.072 0.000 0.980 172 N HN 0.330 nan 8.380 nan 0.000 0.430 173 A N 0.668 123.436 122.820 -0.086 0.000 1.898 173 A HA -0.040 4.281 4.320 0.000 0.000 0.216 173 A C 2.139 179.691 177.584 -0.053 0.000 1.181 173 A CA 0.810 52.796 52.037 -0.085 0.000 0.620 173 A CB -0.657 18.329 19.000 -0.024 0.000 0.819 173 A HN 0.225 nan 8.150 nan 0.000 0.442 174 L N 0.236 121.444 121.223 -0.026 0.000 2.046 174 L HA -0.148 4.192 4.340 0.000 0.000 0.208 174 L C 2.294 179.150 176.870 -0.023 0.000 1.077 174 L CA 2.684 57.517 54.840 -0.011 0.000 0.747 174 L CB -0.603 41.457 42.059 0.002 0.000 0.896 174 L HN 0.487 nan 8.230 nan 0.000 0.432 175 K N -1.037 119.341 120.400 -0.037 0.000 2.026 175 K HA -0.287 4.033 4.320 0.000 0.000 0.208 175 K C 2.237 178.805 176.600 -0.055 0.000 1.048 175 K CA 1.807 58.070 56.287 -0.040 0.000 0.929 175 K CB -0.212 32.262 32.500 -0.045 0.000 0.713 175 K HN 0.399 nan 8.250 nan 0.000 0.439 176 Q N 1.169 120.909 119.800 -0.099 0.000 2.050 176 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 176 Q C 1.978 177.950 176.000 -0.047 0.000 0.980 176 Q CA 1.816 57.547 55.803 -0.120 0.000 0.840 176 Q CB -0.267 28.307 28.738 -0.274 0.000 0.898 176 Q HN 0.296 nan 8.270 nan 0.000 0.424 177 E N -0.560 119.621 120.200 -0.031 0.000 2.085 177 E HA -0.151 4.199 4.350 0.000 0.000 0.194 177 E C 1.819 178.422 176.600 0.006 0.000 0.994 177 E CA 1.836 58.238 56.400 0.003 0.000 0.801 177 E CB -0.274 29.432 29.700 0.010 0.000 0.743 177 E HN 0.499 nan 8.360 nan 0.000 0.453 178 T N 1.183 115.736 114.554 -0.002 0.000 2.708 178 T HA -0.138 4.212 4.350 0.000 0.000 0.266 178 T C 1.721 176.424 174.700 0.004 0.000 1.037 178 T CA 1.481 63.582 62.100 0.002 0.000 1.146 178 T CB -0.210 68.657 68.868 -0.001 0.000 0.865 178 T HN 0.303 nan 8.240 nan 0.000 0.435 179 E N 0.393 120.592 120.200 -0.001 0.000 2.118 179 E HA -0.106 4.244 4.350 0.000 0.000 0.195 179 E C 2.350 178.959 176.600 0.015 0.000 0.992 179 E CA 0.918 57.321 56.400 0.005 0.000 0.804 179 E CB -0.251 29.449 29.700 -0.000 0.000 0.741 179 E HN 0.258 nan 8.360 nan 0.000 0.458 180 V N 1.471 121.398 119.914 0.021 0.000 2.261 180 V HA -0.259 3.861 4.120 0.000 0.000 0.246 180 V C 2.070 178.178 176.094 0.024 0.000 1.047 180 V CA 1.891 64.210 62.300 0.031 0.000 1.015 180 V CB -0.445 31.405 31.823 0.044 0.000 0.642 180 V HN 0.235 nan 8.190 nan 0.000 0.446 181 E N -0.616 119.596 120.200 0.020 0.000 2.209 181 E HA -0.140 4.210 4.350 0.000 0.000 0.196 181 E C 0.842 177.450 176.600 0.014 0.000 0.993 181 E CA 0.410 56.820 56.400 0.017 0.000 0.819 181 E CB 0.018 29.727 29.700 0.015 0.000 0.745 181 E HN 0.278 nan 8.360 nan 0.000 0.477 182 L N 0.000 121.231 121.223 0.013 0.000 2.949 182 L HA 0.000 4.340 4.340 0.000 0.000 0.249 182 L CA 0.000 54.847 54.840 0.011 0.000 0.813 182 L CB 0.000 42.065 42.059 0.010 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502