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 1ymm_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQPK REcHFFNGTE RVRFLDRYFY NQEESVRFDS DVGEFRAVTE DATA SEQUENCE LGRPDAEYWN SQKDILEQAR AAVDTYcRHN YGVVESFTVQ RRVQPKVTVY DATA SEQUENCE PSXXXXXXXX XLLVcSVSGF YPGSIEVRWF LNGQEEKAGM VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.684 174.700 -0.027 0.000 1.109 3 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 4 R N 2.614 123.092 120.500 -0.038 0.000 2.589 4 R HA 0.605 4.945 4.340 0.000 0.000 0.293 4 R C -2.501 173.741 176.300 -0.097 0.000 0.963 4 R CA -1.817 54.257 56.100 -0.043 0.000 0.905 4 R CB 1.143 31.428 30.300 -0.024 0.000 1.144 4 R HN 0.006 nan 8.270 nan 0.000 0.459 5 P HA 0.031 nan 4.420 nan 0.000 0.266 5 P C -1.148 175.851 177.300 -0.502 0.000 1.193 5 P CA 0.122 63.045 63.100 -0.294 0.000 0.770 5 P CB 0.590 32.142 31.700 -0.248 0.000 0.836 6 R N 1.791 121.903 120.500 -0.648 0.000 2.686 6 R HA 0.551 4.891 4.340 0.000 0.000 0.286 6 R C -0.633 175.192 176.300 -0.792 0.000 0.969 6 R CA -0.633 55.117 56.100 -0.583 0.000 0.898 6 R CB 1.030 31.177 30.300 -0.255 0.000 1.183 6 R HN 0.379 nan 8.270 nan 0.000 0.456 7 F N 1.833 121.787 119.950 0.007 0.000 2.495 7 F HA 0.499 5.026 4.527 0.000 0.000 0.327 7 F C -0.027 175.750 175.800 -0.039 0.000 1.103 7 F CA -1.122 56.857 58.000 -0.035 0.000 0.949 7 F CB 1.479 40.534 39.000 0.093 0.000 1.142 7 F HN 0.195 nan 8.300 nan 0.000 0.457 8 L N 4.143 125.357 121.223 -0.015 0.000 2.372 8 L HA 0.399 4.739 4.340 0.000 0.000 0.274 8 L C -1.509 175.520 176.870 0.266 0.000 0.988 8 L CA -0.662 54.227 54.840 0.082 0.000 0.833 8 L CB 1.235 43.301 42.059 0.012 0.000 1.236 8 L HN 0.772 nan 8.230 nan 0.000 0.410 9 W N 6.821 128.189 121.300 0.114 0.000 2.332 9 W HA 0.353 5.013 4.660 0.000 0.000 0.306 9 W C -0.595 176.029 176.519 0.174 0.000 1.149 9 W CA -0.653 56.816 57.345 0.207 0.000 1.271 9 W CB 1.087 30.689 29.460 0.237 0.000 1.243 9 W HN 0.551 nan 8.180 nan 0.000 0.459 10 Q N 8.049 127.879 119.800 0.050 0.000 2.788 10 Q HA 0.204 4.544 4.340 0.000 0.000 0.261 10 Q C -2.165 173.706 176.000 -0.215 0.000 1.029 10 Q CA -1.768 53.981 55.803 -0.090 0.000 0.848 10 Q CB 1.632 30.349 28.738 -0.034 0.000 1.185 10 Q HN 0.187 nan 8.270 nan 0.000 0.482 11 P HA 0.145 nan 4.420 nan 0.000 0.274 11 P C -0.863 176.246 177.300 -0.318 0.000 1.231 11 P CA -0.331 62.415 63.100 -0.590 0.000 0.790 11 P CB 1.200 32.483 31.700 -0.695 0.000 0.951 12 K N 1.941 122.163 120.400 -0.297 0.000 2.695 12 K HA 0.308 4.629 4.320 0.000 0.000 0.255 12 K C -0.814 175.659 176.600 -0.211 0.000 1.016 12 K CA -0.659 55.524 56.287 -0.173 0.000 0.928 12 K CB 1.514 33.972 32.500 -0.070 0.000 1.235 12 K HN 0.220 nan 8.250 nan 0.000 0.467 13 R N 2.583 122.973 120.500 -0.182 0.000 2.230 13 R HA 0.117 4.458 4.340 0.000 0.000 0.337 13 R C -0.502 175.733 176.300 -0.109 0.000 1.063 13 R CA -0.404 55.576 56.100 -0.199 0.000 0.935 13 R CB 0.308 30.602 30.300 -0.009 0.000 1.121 13 R HN 0.569 nan 8.270 nan 0.000 0.486 14 E N 1.676 121.742 120.200 -0.224 0.000 2.149 14 E HA 0.296 4.646 4.350 0.000 0.000 0.255 14 E C -0.778 175.733 176.600 -0.149 0.000 0.888 14 E CA -0.694 55.611 56.400 -0.157 0.000 0.742 14 E CB 0.770 30.386 29.700 -0.140 0.000 1.164 14 E HN 0.280 nan 8.360 nan 0.000 0.422 15 c N 3.622 122.147 118.600 -0.124 0.000 2.593 15 c HA 0.207 4.777 4.570 0.000 0.000 0.409 15 c C 0.094 173.917 174.090 -0.445 0.000 1.304 15 c CA -0.229 55.989 56.329 -0.185 0.000 2.007 15 c CB -0.762 41.559 42.510 -0.315 0.000 2.614 15 c HN 0.733 nan 8.230 nan 0.000 0.585 16 H N 2.550 121.430 119.070 -0.316 0.000 2.638 16 H HA 0.357 4.914 4.556 0.000 0.000 0.317 16 H C -0.826 174.393 175.328 -0.182 0.000 1.006 16 H CA -0.117 55.796 56.048 -0.225 0.000 1.222 16 H CB 0.865 30.657 29.762 0.051 0.000 1.419 16 H HN 0.498 nan 8.280 nan 0.000 0.489 17 F N 2.855 122.854 119.950 0.083 0.000 2.397 17 F HA 0.375 4.903 4.527 0.000 0.000 0.331 17 F C -0.176 175.588 175.800 -0.060 0.000 1.090 17 F CA -0.618 57.484 58.000 0.169 0.000 1.065 17 F CB 0.867 40.011 39.000 0.241 0.000 1.184 17 F HN 0.304 nan 8.300 nan 0.000 0.499 18 F N 0.526 120.646 119.950 0.283 0.000 2.557 18 F HA 0.285 4.812 4.527 0.000 0.000 0.316 18 F C 0.216 176.087 175.800 0.119 0.000 1.141 18 F CA -1.740 56.360 58.000 0.168 0.000 0.922 18 F CB 1.587 40.656 39.000 0.115 0.000 1.194 18 F HN 0.660 nan 8.300 nan 0.000 0.443 19 N N 2.651 121.496 118.700 0.243 0.000 2.667 19 N HA -0.178 4.562 4.740 0.000 0.000 0.263 19 N C 0.672 176.241 175.510 0.099 0.000 1.038 19 N CA 0.419 53.553 53.050 0.141 0.000 0.749 19 N CB -0.604 37.957 38.487 0.123 0.000 0.892 19 N HN 1.318 nan 8.380 nan 0.000 0.546 20 G N 0.681 109.534 108.800 0.089 0.000 2.574 20 G HA2 -0.424 3.536 3.960 0.000 0.000 0.286 20 G HA3 -0.424 3.536 3.960 0.000 0.000 0.286 20 G C 0.622 175.413 174.900 -0.180 0.000 1.212 20 G CA 0.993 46.041 45.100 -0.086 0.000 0.979 20 G HN 1.066 nan 8.290 nan 0.000 0.557 21 T N -1.632 112.718 114.554 -0.340 0.000 3.188 21 T HA 0.408 4.758 4.350 0.000 0.000 0.250 21 T C 1.517 176.210 174.700 -0.010 0.000 1.077 21 T CA 1.349 63.333 62.100 -0.193 0.000 0.967 21 T CB 0.813 69.493 68.868 -0.313 0.000 1.006 21 T HN 0.594 nan 8.240 nan 0.000 0.552 22 E N 2.231 122.442 120.200 0.017 0.000 2.338 22 E HA -0.046 4.304 4.350 0.000 0.000 0.197 22 E C -0.052 176.585 176.600 0.062 0.000 1.007 22 E CA 0.632 57.053 56.400 0.034 0.000 0.849 22 E CB 0.112 29.829 29.700 0.029 0.000 0.774 22 E HN 0.581 nan 8.360 nan 0.000 0.506 23 R N -0.946 119.631 120.500 0.127 0.000 2.912 23 R HA 0.378 4.718 4.340 0.000 0.000 0.278 23 R C -1.353 175.090 176.300 0.237 0.000 1.533 23 R CA -0.361 55.799 56.100 0.100 0.000 1.061 23 R CB 0.506 30.793 30.300 -0.021 0.000 1.313 23 R HN -0.166 nan 8.270 nan 0.000 0.443 24 V N 1.967 122.007 119.914 0.211 0.000 2.973 24 V HA 0.637 4.757 4.120 0.000 0.000 0.314 24 V C 0.117 176.322 176.094 0.185 0.000 1.066 24 V CA -0.914 61.535 62.300 0.248 0.000 1.021 24 V CB 1.919 33.873 31.823 0.218 0.000 1.076 24 V HN 0.716 nan 8.190 nan 0.000 0.462 25 R N 1.819 122.441 120.500 0.204 0.000 2.695 25 R HA 0.335 4.675 4.340 0.000 0.000 0.288 25 R C -1.295 175.147 176.300 0.238 0.000 1.344 25 R CA -0.490 55.729 56.100 0.199 0.000 1.005 25 R CB 0.743 31.149 30.300 0.178 0.000 1.233 25 R HN 0.571 nan 8.270 nan 0.000 0.442 26 F N 4.209 124.216 119.950 0.095 0.000 2.472 26 F HA 0.389 4.916 4.527 0.000 0.000 0.312 26 F C -0.549 175.329 175.800 0.130 0.000 1.256 26 F CA 0.011 58.066 58.000 0.091 0.000 1.275 26 F CB 0.716 39.732 39.000 0.027 0.000 1.228 26 F HN 0.381 nan 8.300 nan 0.000 0.567 27 L N 4.559 125.230 121.223 -0.920 0.000 2.722 27 L HA 0.143 4.483 4.340 0.000 0.000 0.244 27 L C -1.485 174.983 176.870 -0.671 0.000 1.023 27 L CA -0.410 54.158 54.840 -0.453 0.000 0.988 27 L CB 0.064 42.044 42.059 -0.131 0.000 1.245 27 L HN 0.631 nan 8.230 nan 0.000 0.508 28 D N 3.130 123.193 120.400 -0.563 0.000 2.308 28 D HA 0.480 5.121 4.640 0.000 0.000 0.251 28 D C -0.319 175.918 176.300 -0.104 0.000 1.127 28 D CA 0.108 53.881 54.000 -0.378 0.000 0.876 28 D CB 1.064 41.846 40.800 -0.030 0.000 1.176 28 D HN 0.397 nan 8.370 nan 0.000 0.446 29 R N 2.850 123.235 120.500 -0.190 0.000 2.538 29 R HA 0.381 4.722 4.340 0.000 0.000 0.292 29 R C -1.081 175.058 176.300 -0.269 0.000 1.008 29 R CA -0.660 55.391 56.100 -0.082 0.000 0.896 29 R CB 1.403 31.758 30.300 0.091 0.000 1.187 29 R HN 0.343 nan 8.270 nan 0.000 0.440 30 Y N 2.121 122.229 120.300 -0.319 0.000 2.446 30 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 30 Y C -0.498 175.023 175.900 -0.632 0.000 1.055 30 Y CA -0.890 56.986 58.100 -0.374 0.000 1.101 30 Y CB 1.286 39.653 38.460 -0.156 0.000 1.221 30 Y HN 0.380 nan 8.280 nan 0.000 0.460 31 F N 1.957 121.872 119.950 -0.058 0.000 2.659 31 F HA 0.232 4.759 4.527 0.000 0.000 0.342 31 F C -0.979 175.065 175.800 0.407 0.000 1.168 31 F CA -1.365 56.737 58.000 0.169 0.000 1.003 31 F CB 0.575 39.607 39.000 0.053 0.000 1.267 31 F HN 0.349 nan 8.300 nan 0.000 0.463 32 Y N 5.672 126.340 120.300 0.613 0.000 2.436 32 Y HA 0.326 4.877 4.550 0.000 0.000 0.336 32 Y C 0.741 176.875 175.900 0.391 0.000 1.049 32 Y CA -0.075 58.371 58.100 0.576 0.000 1.294 32 Y CB -0.061 38.625 38.460 0.376 0.000 1.179 32 Y HN 0.763 nan 8.280 nan 0.000 0.520 33 N N 2.576 121.149 118.700 -0.212 0.000 5.495 33 N HA -0.344 4.396 4.740 0.000 0.000 0.335 33 N C 0.208 175.765 175.510 0.078 0.000 0.914 33 N CA 0.966 53.932 53.050 -0.140 0.000 1.149 33 N CB -0.357 38.029 38.487 -0.168 0.000 0.791 33 N HN 0.885 nan 8.380 nan 0.000 0.517 34 Q N 1.401 121.239 119.800 0.063 0.000 2.401 34 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 34 Q C -0.191 175.947 176.000 0.230 0.000 0.914 34 Q CA 0.828 56.696 55.803 0.107 0.000 1.006 34 Q CB -0.219 28.547 28.738 0.046 0.000 1.041 34 Q HN 0.311 nan 8.270 nan 0.000 0.501 35 E N 0.171 120.568 120.200 0.328 0.000 2.266 35 E HA 0.162 4.512 4.350 0.000 0.000 0.268 35 E C -1.410 175.390 176.600 0.333 0.000 0.879 35 E CA -0.589 56.006 56.400 0.325 0.000 0.762 35 E CB 1.448 31.287 29.700 0.232 0.000 1.199 35 E HN 0.186 nan 8.360 nan 0.000 0.422 36 E N 1.747 122.047 120.200 0.168 0.000 2.290 36 E HA 0.052 4.402 4.350 0.000 0.000 0.277 36 E C 0.159 176.713 176.600 -0.077 0.000 1.035 36 E CA 0.261 56.463 56.400 -0.330 0.000 0.873 36 E CB 0.832 30.364 29.700 -0.281 0.000 1.029 36 E HN 0.582 nan 8.360 nan 0.000 0.419 37 S N 3.521 119.196 115.700 -0.041 0.000 2.655 37 S HA 0.121 4.591 4.470 0.000 0.000 0.231 37 S C 0.387 175.044 174.600 0.095 0.000 1.044 37 S CA 0.015 58.276 58.200 0.100 0.000 0.910 37 S CB 0.621 63.962 63.200 0.235 0.000 0.833 37 S HN 0.344 nan 8.310 nan 0.000 0.581 38 V N 2.774 122.787 119.914 0.164 0.000 2.962 38 V HA 0.827 4.948 4.120 0.000 0.000 0.313 38 V C -1.073 175.218 176.094 0.328 0.000 1.099 38 V CA -0.976 61.468 62.300 0.240 0.000 0.971 38 V CB 2.065 34.071 31.823 0.304 0.000 1.028 38 V HN 0.913 nan 8.190 nan 0.000 0.430 39 R N 3.951 124.656 120.500 0.341 0.000 2.870 39 R HA 0.644 4.985 4.340 0.000 0.000 0.262 39 R C -2.381 174.120 176.300 0.336 0.000 1.112 39 R CA -0.597 55.693 56.100 0.316 0.000 0.976 39 R CB 1.856 32.225 30.300 0.116 0.000 1.261 39 R HN 0.666 nan 8.270 nan 0.000 0.453 40 F N 1.447 121.395 119.950 -0.004 0.000 2.689 40 F HA 0.344 4.872 4.527 0.000 0.000 0.332 40 F C -1.721 173.998 175.800 -0.135 0.000 1.209 40 F CA -1.074 56.801 58.000 -0.209 0.000 1.028 40 F CB 1.833 40.479 39.000 -0.590 0.000 1.291 40 F HN 0.621 nan 8.300 nan 0.000 0.500 41 D N 2.918 123.258 120.400 -0.099 0.000 2.193 41 D HA 0.186 4.826 4.640 0.000 0.000 0.244 41 D C 0.878 177.233 176.300 0.091 0.000 1.064 41 D CA 0.166 54.182 54.000 0.027 0.000 0.845 41 D CB 2.220 42.976 40.800 -0.074 0.000 1.148 41 D HN 0.579 nan 8.370 nan 0.000 0.464 42 S N 2.457 118.351 115.700 0.323 0.000 2.474 42 S HA -0.116 4.354 4.470 0.000 0.000 0.235 42 S C 0.728 175.416 174.600 0.147 0.000 0.997 42 S CA 0.677 59.111 58.200 0.391 0.000 0.949 42 S CB 0.148 63.562 63.200 0.357 0.000 0.766 42 S HN 0.448 nan 8.310 nan 0.000 0.517 43 D N 0.691 121.117 120.400 0.042 0.000 2.360 43 D HA 0.200 4.840 4.640 0.000 0.000 0.210 43 D C 1.209 177.476 176.300 -0.055 0.000 1.047 43 D CA 0.234 54.229 54.000 -0.008 0.000 0.854 43 D CB 0.584 41.369 40.800 -0.025 0.000 0.936 43 D HN 0.369 nan 8.370 nan 0.000 0.514 44 V N 0.104 119.947 119.914 -0.119 0.000 3.647 44 V HA 0.162 4.282 4.120 0.000 0.000 0.279 44 V C 1.762 177.722 176.094 -0.223 0.000 1.314 44 V CA 0.628 62.830 62.300 -0.164 0.000 1.125 44 V CB -0.024 31.681 31.823 -0.197 0.000 0.907 44 V HN 0.284 nan 8.190 nan 0.000 0.434 45 G N 1.997 110.665 108.800 -0.219 0.000 2.280 45 G HA2 -0.299 3.661 3.960 0.000 0.000 0.282 45 G HA3 -0.299 3.661 3.960 0.000 0.000 0.282 45 G C 0.180 174.921 174.900 -0.266 0.000 1.000 45 G CA 1.279 46.283 45.100 -0.160 0.000 0.751 45 G HN 0.850 nan 8.290 nan 0.000 0.515 46 E N -1.807 118.006 120.200 -0.645 0.000 2.393 46 E HA 0.433 4.783 4.350 0.000 0.000 0.282 46 E C -0.520 175.776 176.600 -0.506 0.000 1.096 46 E CA -1.352 54.793 56.400 -0.425 0.000 0.866 46 E CB 0.051 29.729 29.700 -0.037 0.000 1.232 46 E HN 0.072 nan 8.360 nan 0.000 0.431 47 F N 1.243 121.097 119.950 -0.160 0.000 2.586 47 F HA 0.330 4.858 4.527 0.000 0.000 0.344 47 F C 0.970 176.774 175.800 0.006 0.000 1.188 47 F CA 0.315 58.340 58.000 0.041 0.000 1.359 47 F CB 0.390 39.600 39.000 0.350 0.000 1.129 47 F HN 0.276 nan 8.300 nan 0.000 0.609 48 R N 0.717 121.359 120.500 0.238 0.000 2.566 48 R HA 0.566 4.906 4.340 0.000 0.000 0.271 48 R C -1.228 175.155 176.300 0.139 0.000 1.071 48 R CA -1.174 55.001 56.100 0.124 0.000 0.915 48 R CB 1.647 31.968 30.300 0.034 0.000 1.228 48 R HN 0.677 nan 8.270 nan 0.000 0.449 49 A N 1.859 124.733 122.820 0.090 0.000 2.331 49 A HA 0.414 4.734 4.320 0.000 0.000 0.283 49 A C 1.206 178.820 177.584 0.049 0.000 1.142 49 A CA -0.442 51.637 52.037 0.070 0.000 0.812 49 A CB 0.555 19.571 19.000 0.027 0.000 1.074 49 A HN 0.574 nan 8.150 nan 0.000 0.497 50 V N 0.576 120.518 119.914 0.048 0.000 2.992 50 V HA 0.183 4.304 4.120 0.000 0.000 0.250 50 V C 0.883 176.997 176.094 0.034 0.000 1.090 50 V CA 1.531 63.851 62.300 0.034 0.000 1.101 50 V CB -1.326 30.512 31.823 0.025 0.000 0.743 50 V HN 1.086 nan 8.190 nan 0.000 0.468 51 T N -3.460 111.117 114.554 0.037 0.000 2.804 51 T HA 0.551 4.901 4.350 0.000 0.000 0.290 51 T C 0.482 175.193 174.700 0.019 0.000 1.099 51 T CA -0.053 62.068 62.100 0.036 0.000 1.011 51 T CB 2.318 71.219 68.868 0.056 0.000 1.291 51 T HN 0.021 nan 8.240 nan 0.000 0.523 52 E N 0.872 121.078 120.200 0.010 0.000 2.015 52 E HA -0.024 4.326 4.350 0.000 0.000 0.191 52 E C 2.219 178.800 176.600 -0.032 0.000 0.991 52 E CA 1.421 57.813 56.400 -0.014 0.000 0.802 52 E CB -0.552 29.138 29.700 -0.017 0.000 0.759 52 E HN 0.610 nan 8.360 nan 0.000 0.447 53 L N -0.568 120.638 121.223 -0.027 0.000 2.386 53 L HA -0.150 4.190 4.340 0.000 0.000 0.220 53 L C 1.563 178.393 176.870 -0.067 0.000 1.115 53 L CA 2.467 57.269 54.840 -0.062 0.000 0.780 53 L CB -1.448 40.585 42.059 -0.044 0.000 0.902 53 L HN 0.233 nan 8.230 nan 0.000 0.442 54 G N -0.824 107.957 108.800 -0.031 0.000 2.833 54 G HA2 -0.007 3.953 3.960 0.000 0.000 0.210 54 G HA3 -0.007 3.953 3.960 0.000 0.000 0.210 54 G C 1.544 176.371 174.900 -0.122 0.000 1.139 54 G CA 0.276 45.345 45.100 -0.051 0.000 0.771 54 G HN 0.306 nan 8.290 nan 0.000 0.535 55 R N 1.060 121.506 120.500 -0.090 0.000 2.154 55 R HA -0.139 4.201 4.340 0.000 0.000 0.236 55 R C 0.214 176.413 176.300 -0.167 0.000 1.121 55 R CA 2.732 58.774 56.100 -0.097 0.000 0.915 55 R CB -0.938 29.319 30.300 -0.072 0.000 0.856 55 R HN 0.274 nan 8.270 nan 0.000 0.431 56 P HA -0.230 nan 4.420 nan 0.000 0.219 56 P C 0.185 177.267 177.300 -0.364 0.000 1.158 56 P CA 1.919 64.885 63.100 -0.224 0.000 0.895 56 P CB -0.151 31.420 31.700 -0.214 0.000 0.792 57 D N 0.119 120.205 120.400 -0.523 0.000 2.117 57 D HA -0.110 4.530 4.640 0.000 0.000 0.197 57 D C 2.248 177.854 176.300 -1.157 0.000 0.987 57 D CA 1.691 55.020 54.000 -1.117 0.000 0.829 57 D CB -0.957 39.173 40.800 -1.117 0.000 0.961 57 D HN 0.187 nan 8.370 nan 0.000 0.460 58 A N 0.798 123.319 122.820 -0.497 0.000 1.902 58 A HA -0.216 4.104 4.320 0.000 0.000 0.217 58 A C 2.166 179.660 177.584 -0.150 0.000 1.181 58 A CA 1.894 53.833 52.037 -0.162 0.000 0.623 58 A CB -0.469 18.530 19.000 -0.001 0.000 0.818 58 A HN 0.150 nan 8.150 nan 0.000 0.443 59 E N -1.093 119.004 120.200 -0.172 0.000 2.015 59 E HA -0.193 4.157 4.350 0.000 0.000 0.191 59 E C 1.867 178.416 176.600 -0.086 0.000 0.991 59 E CA 1.551 57.896 56.400 -0.092 0.000 0.802 59 E CB -0.587 29.069 29.700 -0.073 0.000 0.759 59 E HN 0.587 nan 8.360 nan 0.000 0.447 60 Y N -0.249 119.869 120.300 -0.303 0.000 2.207 60 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 60 Y C 1.674 177.482 175.900 -0.154 0.000 1.156 60 Y CA 1.663 59.609 58.100 -0.257 0.000 1.182 60 Y CB -0.405 37.850 38.460 -0.342 0.000 0.979 60 Y HN 0.195 nan 8.280 nan 0.000 0.521 61 W N 0.040 121.040 121.300 -0.501 0.000 2.409 61 W HA -0.090 4.571 4.660 0.000 0.000 0.299 61 W C 2.121 178.383 176.519 -0.429 0.000 1.203 61 W CA 1.221 58.133 57.345 -0.721 0.000 1.298 61 W CB -1.529 27.201 29.460 -1.217 0.000 1.127 61 W HN 0.113 nan 8.180 nan 0.000 0.528 62 N N 0.214 118.898 118.700 -0.027 0.000 2.519 62 N HA -0.139 4.601 4.740 0.000 0.000 0.186 62 N C 1.850 177.385 175.510 0.041 0.000 1.062 62 N CA 1.642 54.747 53.050 0.093 0.000 0.910 62 N CB -0.169 38.385 38.487 0.113 0.000 0.958 62 N HN 0.060 nan 8.380 nan 0.000 0.445 63 S N -1.251 114.436 115.700 -0.022 0.000 2.421 63 S HA 0.075 4.545 4.470 0.000 0.000 0.224 63 S C 0.556 175.149 174.600 -0.011 0.000 1.035 63 S CA 0.036 58.239 58.200 0.005 0.000 0.953 63 S CB 0.066 63.300 63.200 0.056 0.000 0.810 63 S HN 0.012 nan 8.310 nan 0.000 0.497 64 Q N 1.920 121.661 119.800 -0.099 0.000 2.295 64 Q HA 0.327 4.667 4.340 0.000 0.000 0.259 64 Q C 0.658 176.651 176.000 -0.013 0.000 0.976 64 Q CA -0.050 55.708 55.803 -0.074 0.000 0.923 64 Q CB 1.513 30.138 28.738 -0.188 0.000 1.185 64 Q HN 0.501 nan 8.270 nan 0.000 0.410 65 K N 2.902 123.311 120.400 0.015 0.000 2.063 65 K HA -0.223 4.097 4.320 0.000 0.000 0.208 65 K C 0.234 176.853 176.600 0.031 0.000 1.048 65 K CA 2.023 58.331 56.287 0.034 0.000 0.928 65 K CB 0.334 32.852 32.500 0.030 0.000 0.713 65 K HN 0.517 nan 8.250 nan 0.000 0.442 66 D N 1.026 121.433 120.400 0.011 0.000 2.120 66 D HA -0.214 4.427 4.640 0.000 0.000 0.191 66 D C 1.696 177.996 176.300 -0.000 0.000 0.994 66 D CA 1.744 55.745 54.000 0.001 0.000 0.838 66 D CB -0.348 40.448 40.800 -0.006 0.000 0.976 66 D HN 0.231 nan 8.370 nan 0.000 0.447 67 I N 0.243 120.802 120.570 -0.019 0.000 3.018 67 I HA -0.197 3.973 4.170 0.000 0.000 0.277 67 I C 1.921 178.123 176.117 0.143 0.000 1.293 67 I CA 0.613 61.899 61.300 -0.024 0.000 1.427 67 I CB -0.171 37.747 38.000 -0.137 0.000 1.091 67 I HN 0.139 nan 8.210 nan 0.000 0.500 68 L N -0.811 120.507 121.223 0.158 0.000 2.624 68 L HA 0.152 4.492 4.340 0.000 0.000 0.222 68 L C 2.256 179.211 176.870 0.140 0.000 1.046 68 L CA 0.398 55.408 54.840 0.283 0.000 0.872 68 L CB -0.157 42.071 42.059 0.281 0.000 1.190 68 L HN -0.079 nan 8.230 nan 0.000 0.487 69 E N 0.523 120.765 120.200 0.070 0.000 2.333 69 E HA -0.260 4.090 4.350 0.000 0.000 0.198 69 E C 1.639 178.223 176.600 -0.027 0.000 1.007 69 E CA 1.231 57.647 56.400 0.027 0.000 0.845 69 E CB 0.184 29.894 29.700 0.016 0.000 0.766 69 E HN 0.686 nan 8.360 nan 0.000 0.507 70 Q N -0.497 119.270 119.800 -0.055 0.000 2.063 70 Q HA 0.032 4.372 4.340 0.000 0.000 0.194 70 Q C 2.107 177.938 176.000 -0.280 0.000 0.974 70 Q CA 0.870 56.587 55.803 -0.144 0.000 0.827 70 Q CB -0.143 28.513 28.738 -0.137 0.000 0.902 70 Q HN 0.196 nan 8.270 nan 0.000 0.462 71 A N 1.390 124.016 122.820 -0.325 0.000 2.042 71 A HA -0.257 4.063 4.320 0.000 0.000 0.222 71 A C 2.019 179.126 177.584 -0.795 0.000 1.167 71 A CA 1.760 53.337 52.037 -0.767 0.000 0.649 71 A CB -0.505 17.901 19.000 -0.990 0.000 0.809 71 A HN 0.374 nan 8.150 nan 0.000 0.457 72 R N -1.055 119.290 120.500 -0.259 0.000 2.066 72 R HA 0.102 4.442 4.340 0.000 0.000 0.224 72 R C 2.337 178.562 176.300 -0.125 0.000 1.122 72 R CA 0.948 57.029 56.100 -0.032 0.000 0.974 72 R CB -0.456 29.906 30.300 0.104 0.000 0.871 72 R HN 0.442 nan 8.270 nan 0.000 0.435 73 A N 1.481 124.214 122.820 -0.146 0.000 2.259 73 A HA -0.016 4.304 4.320 0.000 0.000 0.212 73 A C 2.114 179.581 177.584 -0.194 0.000 1.178 73 A CA 1.203 53.165 52.037 -0.125 0.000 0.734 73 A CB -0.473 18.466 19.000 -0.102 0.000 0.774 73 A HN 0.403 nan 8.150 nan 0.000 0.481 74 A N -0.053 122.531 122.820 -0.393 0.000 1.834 74 A HA -0.120 4.200 4.320 0.000 0.000 0.216 74 A C 1.995 179.472 177.584 -0.178 0.000 1.203 74 A CA 1.938 53.638 52.037 -0.562 0.000 0.621 74 A CB -1.308 16.733 19.000 -1.599 0.000 0.841 74 A HN 0.691 nan 8.150 nan 0.000 0.446 75 V N 0.468 120.326 119.914 -0.094 0.000 2.876 75 V HA -0.290 3.830 4.120 0.000 0.000 0.265 75 V C 1.525 177.673 176.094 0.090 0.000 1.135 75 V CA 2.336 64.683 62.300 0.079 0.000 1.152 75 V CB -0.961 30.926 31.823 0.106 0.000 0.727 75 V HN 0.562 nan 8.190 nan 0.000 0.511 76 D N -0.671 119.760 120.400 0.051 0.000 2.753 76 D HA 0.016 4.656 4.640 0.000 0.000 0.291 76 D C 2.115 178.467 176.300 0.087 0.000 1.075 76 D CA 1.371 55.413 54.000 0.069 0.000 0.946 76 D CB 0.352 41.175 40.800 0.040 0.000 1.376 76 D HN 0.635 nan 8.370 nan 0.000 0.482 77 T N -1.708 112.877 114.554 0.051 0.000 3.144 77 T HA 0.037 4.387 4.350 0.000 0.000 0.249 77 T C 1.115 175.877 174.700 0.103 0.000 1.089 77 T CA 0.181 62.311 62.100 0.051 0.000 0.989 77 T CB 0.083 68.942 68.868 -0.014 0.000 0.992 77 T HN 0.121 nan 8.240 nan 0.000 0.540 78 Y N -0.754 119.544 120.300 -0.003 0.000 3.087 78 Y HA 0.264 4.814 4.550 0.000 0.000 0.227 78 Y C 2.087 178.100 175.900 0.187 0.000 1.015 78 Y CA -0.505 57.613 58.100 0.030 0.000 1.399 78 Y CB -0.077 38.331 38.460 -0.087 0.000 1.483 78 Y HN 0.201 nan 8.280 nan 0.000 0.420 79 c N 2.422 121.090 118.600 0.114 0.000 2.548 79 c HA -0.068 4.502 4.570 0.000 0.000 0.284 79 c C 2.550 176.877 174.090 0.394 0.000 1.252 79 c CA 1.265 57.685 56.329 0.152 0.000 1.725 79 c CB -1.101 41.501 42.510 0.152 0.000 2.098 79 c HN 0.488 nan 8.230 nan 0.000 0.471 80 R N 0.223 120.922 120.500 0.331 0.000 2.139 80 R HA -0.180 4.160 4.340 0.000 0.000 0.243 80 R C 1.885 178.282 176.300 0.163 0.000 1.145 80 R CA 1.953 58.191 56.100 0.229 0.000 0.976 80 R CB -1.112 29.270 30.300 0.137 0.000 0.866 80 R HN 0.764 nan 8.270 nan 0.000 0.449 81 H N 1.304 120.429 119.070 0.092 0.000 2.256 81 H HA -0.026 4.531 4.556 0.000 0.000 0.301 81 H C 1.853 177.211 175.328 0.051 0.000 1.062 81 H CA 1.991 58.073 56.048 0.056 0.000 1.283 81 H CB -0.133 29.660 29.762 0.050 0.000 1.379 81 H HN 0.070 nan 8.280 nan 0.000 0.493 82 N N -0.145 118.641 118.700 0.142 0.000 2.061 82 N HA -0.238 4.502 4.740 0.000 0.000 0.193 82 N C 1.900 177.410 175.510 -0.001 0.000 1.030 82 N CA 1.573 54.648 53.050 0.041 0.000 0.856 82 N CB -0.948 37.534 38.487 -0.008 0.000 1.023 82 N HN 0.438 nan 8.380 nan 0.000 0.424 83 Y N 1.645 121.898 120.300 -0.079 0.000 2.193 83 Y HA -0.144 4.406 4.550 0.000 0.000 0.285 83 Y C 2.350 178.063 175.900 -0.311 0.000 1.166 83 Y CA 1.638 59.538 58.100 -0.332 0.000 1.181 83 Y CB -0.840 37.115 38.460 -0.842 0.000 0.976 83 Y HN 0.062 nan 8.280 nan 0.000 0.520 84 G N -1.299 107.537 108.800 0.060 0.000 2.471 84 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 84 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 84 G C 1.537 176.373 174.900 -0.107 0.000 1.125 84 G CA 1.167 46.247 45.100 -0.032 0.000 0.775 84 G HN 0.380 nan 8.290 nan 0.000 0.548 85 V N 0.350 120.168 119.914 -0.160 0.000 2.992 85 V HA -0.010 4.111 4.120 0.000 0.000 0.250 85 V C 2.479 178.475 176.094 -0.162 0.000 1.090 85 V CA 1.403 63.628 62.300 -0.124 0.000 1.101 85 V CB 0.833 32.598 31.823 -0.097 0.000 0.743 85 V HN 0.374 nan 8.190 nan 0.000 0.468 86 V N -2.929 116.762 119.914 -0.371 0.000 3.605 86 V HA 0.232 4.353 4.120 0.000 0.000 0.284 86 V C 1.793 177.328 176.094 -0.932 0.000 1.386 86 V CA 0.813 62.562 62.300 -0.918 0.000 1.053 86 V CB 0.342 31.721 31.823 -0.739 0.000 0.857 86 V HN 0.486 nan 8.190 nan 0.000 0.436 87 E N 1.767 121.624 120.200 -0.570 0.000 2.021 87 E HA -0.316 4.034 4.350 0.000 0.000 0.200 87 E C 2.256 178.647 176.600 -0.349 0.000 1.015 87 E CA 2.241 58.366 56.400 -0.458 0.000 0.824 87 E CB -0.384 29.221 29.700 -0.159 0.000 0.762 87 E HN 0.653 nan 8.360 nan 0.000 0.454 88 S N -0.255 115.310 115.700 -0.225 0.000 2.457 88 S HA -0.276 4.194 4.470 0.000 0.000 0.269 88 S C 1.593 176.166 174.600 -0.044 0.000 1.139 88 S CA 2.405 60.554 58.200 -0.084 0.000 1.176 88 S CB -0.740 62.478 63.200 0.030 0.000 1.088 88 S HN 0.512 nan 8.310 nan 0.000 0.443 89 F N 0.142 120.011 119.950 -0.135 0.000 2.678 89 F HA 0.467 4.994 4.527 0.000 0.000 0.305 89 F C 1.676 177.331 175.800 -0.241 0.000 1.090 89 F CA 0.482 58.366 58.000 -0.192 0.000 1.272 89 F CB -0.412 38.444 39.000 -0.240 0.000 1.060 89 F HN 0.337 nan 8.300 nan 0.000 0.576 90 T N -3.206 111.135 114.554 -0.354 0.000 3.361 90 T HA 0.102 4.452 4.350 0.000 0.000 0.241 90 T C 1.596 176.294 174.700 -0.005 0.000 0.998 90 T CA 0.926 62.950 62.100 -0.128 0.000 1.215 90 T CB -0.824 67.991 68.868 -0.088 0.000 1.196 90 T HN -0.054 nan 8.240 nan 0.000 0.376 91 V N 2.594 122.406 119.914 -0.171 0.000 2.380 91 V HA -0.186 3.934 4.120 0.000 0.000 0.251 91 V C 2.524 178.611 176.094 -0.013 0.000 1.063 91 V CA 2.282 64.509 62.300 -0.121 0.000 1.055 91 V CB -0.994 30.665 31.823 -0.272 0.000 0.657 91 V HN 0.598 nan 8.190 nan 0.000 0.455 92 Q N -0.969 118.814 119.800 -0.028 0.000 2.319 92 Q HA 0.125 4.465 4.340 0.000 0.000 0.202 92 Q C 1.148 177.188 176.000 0.067 0.000 0.896 92 Q CA -0.300 55.514 55.803 0.018 0.000 0.942 92 Q CB 0.260 28.994 28.738 -0.008 0.000 1.083 92 Q HN 0.523 nan 8.270 nan 0.000 0.510 93 R N 1.744 122.302 120.500 0.096 0.000 2.585 93 R HA 0.063 4.403 4.340 0.000 0.000 0.275 93 R C -0.679 175.777 176.300 0.259 0.000 1.018 93 R CA 0.786 56.953 56.100 0.112 0.000 1.072 93 R CB 0.409 30.702 30.300 -0.012 0.000 0.953 93 R HN 0.046 nan 8.270 nan 0.000 0.419 94 R N 2.935 123.562 120.500 0.211 0.000 2.508 94 R HA 0.315 4.655 4.340 0.000 0.000 0.283 94 R C -1.648 174.795 176.300 0.239 0.000 1.120 94 R CA -0.663 55.604 56.100 0.277 0.000 0.958 94 R CB 2.340 32.754 30.300 0.189 0.000 1.215 94 R HN 0.309 nan 8.270 nan 0.000 0.427 95 V N 3.418 123.523 119.914 0.317 0.000 2.531 95 V HA 0.272 4.392 4.120 0.000 0.000 0.301 95 V C -0.120 176.081 176.094 0.178 0.000 1.034 95 V CA -0.950 61.480 62.300 0.217 0.000 0.865 95 V CB 1.966 33.922 31.823 0.221 0.000 0.995 95 V HN 0.682 nan 8.190 nan 0.000 0.424 96 Q N 4.915 124.783 119.800 0.113 0.000 2.392 96 Q HA 0.252 4.593 4.340 0.000 0.000 0.262 96 Q C -2.408 173.602 176.000 0.018 0.000 1.003 96 Q CA -1.280 54.554 55.803 0.051 0.000 0.888 96 Q CB 0.620 29.387 28.738 0.049 0.000 1.260 96 Q HN 0.463 nan 8.270 nan 0.000 0.435 97 P HA 0.086 nan 4.420 nan 0.000 0.279 97 P C -1.187 176.104 177.300 -0.014 0.000 1.239 97 P CA -0.257 62.809 63.100 -0.056 0.000 0.789 97 P CB 0.727 32.253 31.700 -0.291 0.000 0.933 98 K N 2.385 122.807 120.400 0.037 0.000 2.281 98 K HA 0.378 4.698 4.320 0.000 0.000 0.272 98 K C -0.689 175.916 176.600 0.008 0.000 1.048 98 K CA -0.611 55.693 56.287 0.027 0.000 0.898 98 K CB 1.072 33.603 32.500 0.051 0.000 1.128 98 K HN 0.190 nan 8.250 nan 0.000 0.460 99 V N 2.696 122.596 119.914 -0.024 0.000 2.435 99 V HA 0.449 4.570 4.120 0.000 0.000 0.290 99 V C 0.134 176.212 176.094 -0.028 0.000 1.030 99 V CA -0.490 61.778 62.300 -0.054 0.000 0.881 99 V CB 1.750 33.514 31.823 -0.099 0.000 0.983 99 V HN 0.711 nan 8.190 nan 0.000 0.445 100 T N 3.486 118.018 114.554 -0.036 0.000 2.916 100 T HA 0.641 4.991 4.350 0.000 0.000 0.305 100 T C -1.041 173.607 174.700 -0.086 0.000 1.119 100 T CA -0.429 61.670 62.100 -0.003 0.000 1.008 100 T CB 2.078 70.990 68.868 0.074 0.000 1.129 100 T HN 0.352 nan 8.240 nan 0.000 0.480 101 V N 4.087 123.970 119.914 -0.052 0.000 2.577 101 V HA 0.720 4.841 4.120 0.000 0.000 0.303 101 V C -1.492 174.524 176.094 -0.130 0.000 1.042 101 V CA -0.819 61.383 62.300 -0.163 0.000 0.872 101 V CB 1.321 33.126 31.823 -0.031 0.000 0.998 101 V HN 0.905 nan 8.190 nan 0.000 0.423 102 Y N 4.643 124.837 120.300 -0.176 0.000 2.588 102 Y HA 0.920 5.471 4.550 0.000 0.000 0.343 102 Y C -3.126 172.548 175.900 -0.376 0.000 1.065 102 Y CA -3.336 54.626 58.100 -0.230 0.000 1.038 102 Y CB 1.544 39.955 38.460 -0.082 0.000 1.297 102 Y HN 0.423 nan 8.280 nan 0.000 0.467 103 P HA 0.602 nan 4.420 nan 0.000 0.281 103 P C -0.826 176.488 177.300 0.024 0.000 1.281 103 P CA -0.247 62.730 63.100 -0.206 0.000 0.811 103 P CB 2.440 34.020 31.700 -0.199 0.000 1.154 115 L N 4.771 125.742 121.223 -0.419 0.000 2.309 115 L HA 0.789 5.129 4.340 0.000 0.000 0.282 115 L C -0.721 175.985 176.870 -0.274 0.000 1.036 115 L CA -0.917 53.602 54.840 -0.535 0.000 0.806 115 L CB 1.896 43.425 42.059 -0.883 0.000 1.220 115 L HN 0.344 nan 8.230 nan 0.000 0.429 116 V N 2.249 122.011 119.914 -0.253 0.000 2.487 116 V HA 0.286 4.407 4.120 0.000 0.000 0.298 116 V C -0.527 175.404 176.094 -0.271 0.000 1.028 116 V CA -0.666 61.492 62.300 -0.238 0.000 0.860 116 V CB 1.788 33.292 31.823 -0.531 0.000 0.991 116 V HN 0.854 nan 8.190 nan 0.000 0.427 117 c N 5.432 124.003 118.600 -0.049 0.000 2.298 117 c HA 0.777 5.347 4.570 0.000 0.000 0.323 117 c C 0.517 174.486 174.090 -0.203 0.000 1.284 117 c CA -0.332 55.858 56.329 -0.232 0.000 1.577 117 c CB 0.240 42.446 42.510 -0.505 0.000 2.249 117 c HN 1.010 nan 8.230 nan 0.000 0.497 118 S N 5.635 121.218 115.700 -0.196 0.000 2.456 118 S HA 0.754 5.224 4.470 0.000 0.000 0.316 118 S C -0.959 173.620 174.600 -0.034 0.000 1.089 118 S CA -0.532 57.626 58.200 -0.071 0.000 1.101 118 S CB 1.269 64.471 63.200 0.004 0.000 0.995 118 S HN 0.721 nan 8.310 nan 0.000 0.468 119 V N 3.866 123.786 119.914 0.010 0.000 2.384 119 V HA 0.778 4.898 4.120 0.000 0.000 0.287 119 V C 0.175 176.423 176.094 0.256 0.000 1.020 119 V CA -0.420 61.898 62.300 0.031 0.000 0.850 119 V CB 0.921 32.656 31.823 -0.147 0.000 0.987 119 V HN 1.108 nan 8.190 nan 0.000 0.436 120 S N 2.372 118.226 115.700 0.256 0.000 2.595 120 S HA 0.782 5.252 4.470 0.000 0.000 0.281 120 S C 0.617 175.360 174.600 0.238 0.000 1.117 120 S CA -0.009 58.343 58.200 0.253 0.000 0.873 120 S CB 1.862 65.142 63.200 0.133 0.000 1.108 120 S HN 2.178 nan 8.310 nan 0.000 0.477 121 G N 0.751 109.615 108.800 0.107 0.000 2.187 121 G HA2 -0.232 3.728 3.960 0.000 0.000 0.261 121 G HA3 -0.232 3.728 3.960 0.000 0.000 0.261 121 G C -0.169 174.805 174.900 0.124 0.000 1.000 121 G CA 0.776 45.922 45.100 0.076 0.000 0.718 121 G HN 1.550 nan 8.290 nan 0.000 0.519 122 F N -1.465 118.523 119.950 0.064 0.000 2.380 122 F HA 0.871 5.398 4.527 0.000 0.000 0.321 122 F C -0.131 175.801 175.800 0.221 0.000 1.103 122 F CA -2.626 55.367 58.000 -0.011 0.000 1.067 122 F CB 0.942 39.730 39.000 -0.353 0.000 1.265 122 F HN 0.157 nan 8.300 nan 0.000 0.517 123 Y N 0.910 121.372 120.300 0.270 0.000 2.521 123 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 123 Y C -2.962 173.217 175.900 0.465 0.000 1.151 123 Y CA -2.491 55.812 58.100 0.338 0.000 1.054 123 Y CB 2.118 40.774 38.460 0.327 0.000 1.338 123 Y HN 0.424 nan 8.280 nan 0.000 0.453 124 P HA 0.181 nan 4.420 nan 0.000 0.274 124 P C 0.394 177.395 177.300 -0.499 0.000 1.264 124 P CA 0.756 63.450 63.100 -0.677 0.000 0.795 124 P CB 0.717 32.198 31.700 -0.365 0.000 1.064 125 G N -1.040 107.089 108.800 -1.118 0.000 2.650 125 G HA2 -0.091 3.869 3.960 0.000 0.000 0.214 125 G HA3 -0.091 3.869 3.960 0.000 0.000 0.214 125 G C 0.689 175.402 174.900 -0.311 0.000 1.136 125 G CA 0.333 44.728 45.100 -1.175 0.000 0.789 125 G HN 0.563 nan 8.290 nan 0.000 0.536 126 S N -0.104 115.450 115.700 -0.243 0.000 2.549 126 S HA 0.458 4.928 4.470 0.000 0.000 0.286 126 S C -0.305 174.270 174.600 -0.041 0.000 1.314 126 S CA -0.131 57.981 58.200 -0.147 0.000 1.062 126 S CB 0.232 63.319 63.200 -0.188 0.000 0.865 126 S HN 0.272 nan 8.310 nan 0.000 0.498 127 I N 2.352 122.896 120.570 -0.042 0.000 2.836 127 I HA 0.378 4.549 4.170 0.000 0.000 0.298 127 I C -1.867 174.205 176.117 -0.075 0.000 1.600 127 I CA -0.526 60.739 61.300 -0.059 0.000 0.972 127 I CB 2.107 40.017 38.000 -0.150 0.000 1.385 127 I HN 0.602 nan 8.210 nan 0.000 0.520 128 E N 3.557 123.701 120.200 -0.094 0.000 2.275 128 E HA 0.676 5.026 4.350 0.000 0.000 0.270 128 E C -1.818 174.723 176.600 -0.099 0.000 0.882 128 E CA -0.370 55.987 56.400 -0.072 0.000 0.758 128 E CB 2.467 32.138 29.700 -0.048 0.000 1.195 128 E HN 0.261 nan 8.360 nan 0.000 0.419 129 V N 4.839 124.699 119.914 -0.090 0.000 2.482 129 V HA 0.571 4.691 4.120 0.000 0.000 0.295 129 V C -0.352 175.682 176.094 -0.101 0.000 1.026 129 V CA -0.693 61.524 62.300 -0.138 0.000 0.856 129 V CB 1.635 33.357 31.823 -0.169 0.000 1.001 129 V HN 0.558 nan 8.190 nan 0.000 0.424 130 R N 2.722 123.173 120.500 -0.082 0.000 2.803 130 R HA 0.554 4.894 4.340 0.000 0.000 0.276 130 R C -1.694 174.629 176.300 0.039 0.000 0.978 130 R CA -0.653 55.460 56.100 0.022 0.000 0.939 130 R CB 2.701 33.084 30.300 0.138 0.000 1.179 130 R HN 0.605 nan 8.270 nan 0.000 0.472 131 W N 1.631 122.986 121.300 0.091 0.000 2.573 131 W HA 0.445 5.105 4.660 0.000 0.000 0.326 131 W C -0.862 175.718 176.519 0.102 0.000 1.049 131 W CA -0.404 57.041 57.345 0.167 0.000 1.220 131 W CB 1.253 30.770 29.460 0.095 0.000 1.373 131 W HN 0.320 nan 8.180 nan 0.000 0.507 132 F N 4.260 124.436 119.950 0.377 0.000 2.529 132 F HA 0.403 4.930 4.527 0.000 0.000 0.320 132 F C -0.543 175.342 175.800 0.141 0.000 1.118 132 F CA -1.156 56.958 58.000 0.191 0.000 0.915 132 F CB 1.308 40.372 39.000 0.106 0.000 1.161 132 F HN -0.100 nan 8.300 nan 0.000 0.445 133 L N 5.397 126.706 121.223 0.144 0.000 2.277 133 L HA 0.484 4.824 4.340 0.000 0.000 0.284 133 L C 0.089 176.905 176.870 -0.089 0.000 1.028 133 L CA -0.593 54.171 54.840 -0.127 0.000 0.835 133 L CB 0.020 41.981 42.059 -0.163 0.000 1.215 133 L HN 0.667 nan 8.230 nan 0.000 0.425 134 N N 4.656 123.280 118.700 -0.127 0.000 2.667 134 N HA -0.210 4.531 4.740 0.000 0.000 0.263 134 N C 1.122 176.647 175.510 0.024 0.000 1.038 134 N CA 1.206 54.220 53.050 -0.059 0.000 0.749 134 N CB -0.638 37.797 38.487 -0.087 0.000 0.892 134 N HN 1.225 nan 8.380 nan 0.000 0.546 135 G N -0.236 108.616 108.800 0.086 0.000 2.245 135 G HA2 -0.333 3.628 3.960 0.000 0.000 0.264 135 G HA3 -0.333 3.628 3.960 0.000 0.000 0.264 135 G C -0.084 174.974 174.900 0.263 0.000 0.985 135 G CA 0.851 46.031 45.100 0.134 0.000 0.625 135 G HN 0.578 nan 8.290 nan 0.000 0.536 136 Q N 0.402 120.330 119.800 0.214 0.000 2.310 136 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 136 Q C -0.125 175.844 176.000 -0.053 0.000 1.025 136 Q CA -0.636 55.251 55.803 0.140 0.000 0.772 136 Q CB 2.035 30.799 28.738 0.043 0.000 1.253 136 Q HN 0.557 nan 8.270 nan 0.000 0.450 137 E N 2.993 122.898 120.200 -0.493 0.000 2.708 137 E HA -0.147 4.203 4.350 0.000 0.000 0.260 137 E C -0.685 175.739 176.600 -0.293 0.000 0.937 137 E CA 0.511 56.416 56.400 -0.825 0.000 0.953 137 E CB 0.646 29.737 29.700 -1.014 0.000 0.915 137 E HN 0.254 nan 8.360 nan 0.000 0.487 138 E N 4.259 124.367 120.200 -0.154 0.000 2.146 138 E HA 0.061 4.411 4.350 0.000 0.000 0.282 138 E C -0.124 176.447 176.600 -0.047 0.000 0.989 138 E CA -0.349 56.019 56.400 -0.054 0.000 0.799 138 E CB 1.691 31.395 29.700 0.007 0.000 1.088 138 E HN 0.443 nan 8.360 nan 0.000 0.397 139 K N 1.492 121.863 120.400 -0.049 0.000 2.367 139 K HA 0.200 4.520 4.320 0.000 0.000 0.194 139 K C -0.379 176.215 176.600 -0.011 0.000 1.027 139 K CA 0.121 56.387 56.287 -0.034 0.000 1.075 139 K CB 0.667 33.140 32.500 -0.044 0.000 0.845 139 K HN 0.433 nan 8.250 nan 0.000 0.529 140 A N -1.118 121.694 122.820 -0.012 0.000 2.449 140 A HA 0.638 4.959 4.320 0.000 0.000 0.302 140 A C 0.189 177.761 177.584 -0.020 0.000 1.048 140 A CA -0.391 51.640 52.037 -0.010 0.000 0.708 140 A CB 1.384 20.377 19.000 -0.012 0.000 1.274 140 A HN 0.342 nan 8.150 nan 0.000 0.410 141 G N 0.565 109.353 108.800 -0.019 0.000 2.145 141 G HA2 -0.068 3.892 3.960 0.000 0.000 0.145 141 G HA3 -0.068 3.892 3.960 0.000 0.000 0.145 141 G C -0.190 174.680 174.900 -0.050 0.000 1.017 141 G CA 0.059 45.135 45.100 -0.040 0.000 0.682 141 G HN 0.724 nan 8.290 nan 0.000 0.504 142 M N 0.692 120.289 119.600 -0.005 0.000 2.364 142 M HA 0.642 5.122 4.480 0.000 0.000 0.334 142 M C -0.301 176.023 176.300 0.040 0.000 1.107 142 M CA -0.945 54.375 55.300 0.034 0.000 0.988 142 M CB 2.471 35.146 32.600 0.125 0.000 1.673 142 M HN -0.089 nan 8.290 nan 0.000 0.441 143 V N 1.485 121.427 119.914 0.047 0.000 2.409 143 V HA 0.410 4.530 4.120 0.000 0.000 0.291 143 V C -0.078 176.053 176.094 0.062 0.000 1.020 143 V CA -0.449 61.876 62.300 0.040 0.000 0.848 143 V CB 1.613 33.448 31.823 0.020 0.000 0.990 143 V HN 0.993 nan 8.190 nan 0.000 0.430 144 S N 2.807 118.540 115.700 0.055 0.000 2.690 144 S HA 0.596 5.067 4.470 0.000 0.000 0.285 144 S C 1.021 175.651 174.600 0.050 0.000 1.135 144 S CA 0.382 58.617 58.200 0.059 0.000 1.020 144 S CB 1.751 64.983 63.200 0.053 0.000 1.159 144 S HN 1.000 nan 8.310 nan 0.000 0.534 145 T N -2.005 112.582 114.554 0.055 0.000 3.080 145 T HA 0.530 4.880 4.350 0.000 0.000 0.280 145 T C 0.854 175.588 174.700 0.056 0.000 0.926 145 T CA 0.645 62.776 62.100 0.052 0.000 0.883 145 T CB -0.416 68.487 68.868 0.057 0.000 1.194 145 T HN 1.664 nan 8.240 nan 0.000 0.541 146 G N 1.666 110.503 108.800 0.063 0.000 2.829 146 G HA2 0.010 3.971 3.960 0.000 0.000 0.628 146 G HA3 0.010 3.971 3.960 0.000 0.000 0.628 146 G C -0.694 174.268 174.900 0.103 0.000 1.412 146 G CA -0.572 44.569 45.100 0.070 0.000 0.864 146 G HN 0.576 nan 8.290 nan 0.000 0.544 147 L N -0.228 121.067 121.223 0.121 0.000 2.473 147 L HA 0.657 4.997 4.340 0.000 0.000 0.268 147 L C 0.845 177.809 176.870 0.156 0.000 1.215 147 L CA 0.505 55.459 54.840 0.190 0.000 0.823 147 L CB 0.637 42.821 42.059 0.208 0.000 1.099 147 L HN 0.521 nan 8.230 nan 0.000 0.483 148 I N 2.605 123.268 120.570 0.156 0.000 2.563 148 I HA 0.200 4.371 4.170 0.000 0.000 0.285 148 I C -0.653 175.380 176.117 -0.141 0.000 1.123 148 I CA -0.618 60.694 61.300 0.020 0.000 1.059 148 I CB 1.573 39.580 38.000 0.013 0.000 1.229 148 I HN 0.600 nan 8.210 nan 0.000 0.442 149 Q N 4.507 124.131 119.800 -0.292 0.000 2.417 149 Q HA 0.261 4.602 4.340 0.000 0.000 0.241 149 Q C 0.101 175.891 176.000 -0.350 0.000 1.008 149 Q CA -0.195 55.248 55.803 -0.600 0.000 0.901 149 Q CB 1.216 29.620 28.738 -0.557 0.000 1.259 149 Q HN 0.513 nan 8.270 nan 0.000 0.489 150 N N -0.104 118.387 118.700 -0.348 0.000 2.171 150 N HA 0.102 4.842 4.740 0.000 0.000 0.212 150 N C 0.567 175.977 175.510 -0.168 0.000 1.184 150 N CA 0.786 53.718 53.050 -0.196 0.000 0.888 150 N CB 1.418 39.821 38.487 -0.140 0.000 1.038 150 N HN 0.904 nan 8.380 nan 0.000 0.517 151 G N 2.179 110.842 108.800 -0.227 0.000 2.184 151 G HA2 -0.258 3.703 3.960 0.000 0.000 0.264 151 G HA3 -0.258 3.703 3.960 0.000 0.000 0.264 151 G C 0.192 175.033 174.900 -0.099 0.000 0.975 151 G CA 0.674 45.668 45.100 -0.177 0.000 0.642 151 G HN 0.542 nan 8.290 nan 0.000 0.536 152 D N -1.419 118.943 120.400 -0.063 0.000 2.538 152 D HA 0.174 4.814 4.640 0.000 0.000 0.231 152 D C 0.559 176.984 176.300 0.210 0.000 1.229 152 D CA -0.484 53.556 54.000 0.067 0.000 0.828 152 D CB -0.474 40.345 40.800 0.031 0.000 1.035 152 D HN 0.644 nan 8.370 nan 0.000 0.495 153 W N 1.221 122.455 121.300 -0.110 0.000 4.754 153 W HA -0.194 4.466 4.660 0.000 0.000 0.389 153 W C -0.248 176.291 176.519 0.033 0.000 1.497 153 W CA 1.033 58.321 57.345 -0.094 0.000 0.851 153 W CB -2.438 26.889 29.460 -0.221 0.000 2.661 153 W HN 0.309 nan 8.180 nan 0.000 1.339 154 T N -1.957 112.699 114.554 0.170 0.000 3.767 154 T HA 0.587 4.937 4.350 0.000 0.000 0.360 154 T C -0.490 174.127 174.700 -0.139 0.000 1.181 154 T CA -1.062 61.143 62.100 0.176 0.000 1.110 154 T CB 0.454 69.377 68.868 0.091 0.000 1.201 154 T HN 0.000 nan 8.240 nan 0.000 0.474 155 F N 2.036 121.705 119.950 -0.468 0.000 2.375 155 F HA 0.802 5.329 4.527 0.000 0.000 0.317 155 F C 0.699 176.016 175.800 -0.807 0.000 1.124 155 F CA -0.726 56.901 58.000 -0.621 0.000 1.050 155 F CB 1.152 39.723 39.000 -0.716 0.000 1.314 155 F HN 0.914 nan 8.300 nan 0.000 0.511 156 Q N -0.135 119.556 119.800 -0.180 0.000 2.435 156 Q HA 0.610 4.950 4.340 0.000 0.000 0.282 156 Q C -1.714 174.416 176.000 0.217 0.000 1.020 156 Q CA -0.790 55.064 55.803 0.085 0.000 0.820 156 Q CB 2.622 31.393 28.738 0.056 0.000 1.436 156 Q HN 0.779 nan 8.270 nan 0.000 0.395 157 T N 1.908 116.643 114.554 0.301 0.000 2.885 157 T HA 0.575 4.926 4.350 0.000 0.000 0.322 157 T C -1.897 172.878 174.700 0.125 0.000 1.387 157 T CA -0.591 61.627 62.100 0.198 0.000 1.041 157 T CB 1.367 70.366 68.868 0.218 0.000 1.287 157 T HN 0.502 nan 8.240 nan 0.000 0.491 158 L N 3.562 124.835 121.223 0.084 0.000 2.365 158 L HA 0.769 5.109 4.340 0.000 0.000 0.273 158 L C -0.494 176.406 176.870 0.051 0.000 1.000 158 L CA -1.002 53.868 54.840 0.050 0.000 0.819 158 L CB 1.422 43.517 42.059 0.059 0.000 1.284 158 L HN 0.513 nan 8.230 nan 0.000 0.418 159 V N 3.608 123.549 119.914 0.046 0.000 2.540 159 V HA 0.571 4.692 4.120 0.000 0.000 0.302 159 V C -0.076 176.151 176.094 0.222 0.000 1.035 159 V CA -0.395 61.977 62.300 0.120 0.000 0.873 159 V CB 2.186 34.071 31.823 0.102 0.000 0.992 159 V HN 0.750 nan 8.190 nan 0.000 0.428 160 M N 5.303 125.017 119.600 0.191 0.000 2.383 160 M HA 0.608 5.088 4.480 0.000 0.000 0.325 160 M C -1.089 175.220 176.300 0.015 0.000 1.092 160 M CA -0.477 54.890 55.300 0.112 0.000 0.961 160 M CB 2.093 34.705 32.600 0.020 0.000 1.672 160 M HN 0.535 nan 8.290 nan 0.000 0.438 161 L N 3.330 124.399 121.223 -0.257 0.000 2.322 161 L HA 0.583 4.923 4.340 0.000 0.000 0.281 161 L C -0.912 175.720 176.870 -0.396 0.000 1.014 161 L CA -0.269 54.250 54.840 -0.535 0.000 0.815 161 L CB 1.332 42.549 42.059 -1.403 0.000 1.247 161 L HN 0.666 nan 8.230 nan 0.000 0.421 162 E N 2.532 122.581 120.200 -0.251 0.000 2.081 162 E HA 0.642 4.992 4.350 0.000 0.000 0.281 162 E C -0.541 175.965 176.600 -0.157 0.000 0.986 162 E CA -0.542 55.752 56.400 -0.176 0.000 0.796 162 E CB 1.086 30.724 29.700 -0.104 0.000 1.085 162 E HN 0.636 nan 8.360 nan 0.000 0.398 163 T N -1.301 113.156 114.554 -0.161 0.000 2.762 163 T HA 0.401 4.751 4.350 0.000 0.000 0.301 163 T C -0.929 173.744 174.700 -0.044 0.000 1.299 163 T CA -0.927 61.123 62.100 -0.082 0.000 1.005 163 T CB 1.189 70.031 68.868 -0.044 0.000 1.377 163 T HN 0.569 nan 8.240 nan 0.000 0.504 164 V N 3.040 122.973 119.914 0.032 0.000 2.258 164 V HA 0.462 4.583 4.120 0.000 0.000 0.258 164 V C -2.242 173.923 176.094 0.118 0.000 1.121 164 V CA -2.265 60.067 62.300 0.054 0.000 0.942 164 V CB 0.176 32.030 31.823 0.050 0.000 1.170 164 V HN 0.787 nan 8.190 nan 0.000 0.487 165 P HA 0.059 nan 4.420 nan 0.000 0.262 165 P C -0.130 177.258 177.300 0.147 0.000 1.455 165 P CA 0.201 63.419 63.100 0.196 0.000 1.217 165 P CB -0.039 31.811 31.700 0.250 0.000 1.625 166 R N 2.165 122.757 120.500 0.154 0.000 2.500 166 R HA 0.297 4.638 4.340 0.000 0.000 0.275 166 R C 0.349 176.683 176.300 0.057 0.000 1.051 166 R CA -0.504 55.647 56.100 0.084 0.000 1.088 166 R CB 0.699 31.040 30.300 0.069 0.000 1.063 166 R HN 0.264 nan 8.270 nan 0.000 0.511 167 S N 0.997 116.710 115.700 0.021 0.000 2.568 167 S HA 0.270 4.740 4.470 0.000 0.000 0.282 167 S C 1.090 175.684 174.600 -0.009 0.000 1.338 167 S CA 1.092 59.288 58.200 -0.007 0.000 1.045 167 S CB 0.542 63.735 63.200 -0.011 0.000 0.873 167 S HN 0.858 nan 8.310 nan 0.000 0.516 168 G N 3.191 111.974 108.800 -0.028 0.000 2.363 168 G HA2 -0.227 3.733 3.960 0.000 0.000 0.238 168 G HA3 -0.227 3.733 3.960 0.000 0.000 0.238 168 G C -0.053 174.827 174.900 -0.033 0.000 1.062 168 G CA 0.316 45.398 45.100 -0.029 0.000 0.629 168 G HN 0.767 nan 8.290 nan 0.000 0.514 169 E N 0.312 120.501 120.200 -0.019 0.000 2.442 169 E HA 0.379 4.729 4.350 0.000 0.000 0.262 169 E C -0.355 176.224 176.600 -0.036 0.000 1.004 169 E CA 0.439 56.813 56.400 -0.043 0.000 0.928 169 E CB 1.651 31.363 29.700 0.020 0.000 0.937 169 E HN 0.230 nan 8.360 nan 0.000 0.446 170 V N 4.037 123.891 119.914 -0.101 0.000 2.482 170 V HA 0.192 4.312 4.120 0.000 0.000 0.295 170 V C -1.159 174.937 176.094 0.004 0.000 1.026 170 V CA -0.762 61.543 62.300 0.007 0.000 0.856 170 V CB 0.476 32.301 31.823 0.005 0.000 1.001 170 V HN 0.504 nan 8.190 nan 0.000 0.424 171 Y N 2.054 122.518 120.300 0.274 0.000 2.352 171 Y HA 0.699 5.249 4.550 0.000 0.000 0.326 171 Y C 0.794 176.952 175.900 0.430 0.000 1.166 171 Y CA -0.511 57.836 58.100 0.411 0.000 1.182 171 Y CB 2.015 40.792 38.460 0.529 0.000 1.216 171 Y HN 0.521 nan 8.280 nan 0.000 0.474 172 T N 1.965 116.862 114.554 0.572 0.000 2.928 172 T HA 0.235 4.586 4.350 0.000 0.000 0.296 172 T C -1.273 173.545 174.700 0.196 0.000 1.000 172 T CA -0.603 61.686 62.100 0.315 0.000 0.989 172 T CB 0.928 69.867 68.868 0.118 0.000 1.005 172 T HN 0.774 nan 8.240 nan 0.000 0.442 173 c N 3.864 122.395 118.600 -0.116 0.000 2.369 173 c HA 0.587 5.157 4.570 0.000 0.000 0.358 173 c C 0.105 174.044 174.090 -0.251 0.000 1.274 173 c CA -0.232 55.807 56.329 -0.484 0.000 1.935 173 c CB -0.090 41.992 42.510 -0.715 0.000 2.431 173 c HN 0.908 nan 8.230 nan 0.000 0.545 174 Q N 4.175 123.861 119.800 -0.189 0.000 2.331 174 Q HA 0.637 4.977 4.340 0.000 0.000 0.267 174 Q C -1.569 174.350 176.000 -0.135 0.000 1.006 174 Q CA -0.403 55.327 55.803 -0.122 0.000 0.818 174 Q CB 1.698 30.431 28.738 -0.008 0.000 1.276 174 Q HN 0.701 nan 8.270 nan 0.000 0.450 175 V N 4.084 123.912 119.914 -0.144 0.000 2.409 175 V HA 0.338 4.458 4.120 0.000 0.000 0.291 175 V C -0.740 175.290 176.094 -0.106 0.000 1.020 175 V CA -0.707 61.499 62.300 -0.157 0.000 0.848 175 V CB 1.647 33.346 31.823 -0.208 0.000 0.990 175 V HN 0.780 nan 8.190 nan 0.000 0.430 176 E N 4.455 124.604 120.200 -0.085 0.000 2.109 176 E HA 0.511 4.861 4.350 0.000 0.000 0.278 176 E C -0.845 175.741 176.600 -0.023 0.000 0.954 176 E CA -0.436 55.935 56.400 -0.048 0.000 0.779 176 E CB 1.435 31.110 29.700 -0.041 0.000 1.093 176 E HN 0.690 nan 8.360 nan 0.000 0.401 177 H N 3.571 122.569 119.070 -0.119 0.000 3.026 177 H HA 0.146 4.703 4.556 0.000 0.000 0.352 177 H C -2.374 172.919 175.328 -0.058 0.000 1.090 177 H CA -1.997 53.982 56.048 -0.116 0.000 1.268 177 H CB 2.249 31.906 29.762 -0.176 0.000 1.816 177 H HN 0.189 nan 8.280 nan 0.000 0.518 178 P HA -0.216 nan 4.420 nan 0.000 0.219 178 P C 1.353 178.620 177.300 -0.056 0.000 1.145 178 P CA 2.182 65.114 63.100 -0.280 0.000 0.813 178 P CB 0.236 31.711 31.700 -0.376 0.000 0.771 179 S N -2.168 113.656 115.700 0.206 0.000 2.428 179 S HA -0.023 4.448 4.470 0.000 0.000 0.230 179 S C 0.883 175.575 174.600 0.153 0.000 1.014 179 S CA 0.252 58.627 58.200 0.292 0.000 0.957 179 S CB -0.778 62.687 63.200 0.442 0.000 0.784 179 S HN 0.079 nan 8.310 nan 0.000 0.499 180 V N 2.645 122.633 119.914 0.124 0.000 2.540 180 V HA 0.406 4.526 4.120 0.000 0.000 0.302 180 V C 1.341 177.447 176.094 0.022 0.000 1.035 180 V CA -0.048 62.285 62.300 0.056 0.000 0.873 180 V CB 1.610 33.456 31.823 0.039 0.000 0.992 180 V HN 0.551 nan 8.190 nan 0.000 0.428 181 T N 2.683 117.244 114.554 0.011 0.000 2.720 181 T HA -0.081 4.270 4.350 0.000 0.000 0.268 181 T C 0.721 175.415 174.700 -0.009 0.000 1.037 181 T CA 1.418 63.518 62.100 -0.001 0.000 1.144 181 T CB -0.414 68.454 68.868 -0.001 0.000 0.864 181 T HN 1.164 nan 8.240 nan 0.000 0.444 182 S N 1.648 117.341 115.700 -0.012 0.000 2.561 182 S HA 0.580 5.050 4.470 0.000 0.000 0.303 182 S C -3.109 171.474 174.600 -0.028 0.000 1.110 182 S CA -1.807 56.380 58.200 -0.021 0.000 1.034 182 S CB 1.704 64.889 63.200 -0.023 0.000 1.010 182 S HN 0.199 nan 8.310 nan 0.000 0.482 183 P HA -0.083 nan 4.420 nan 0.000 0.270 183 P C -0.692 176.571 177.300 -0.063 0.000 1.167 183 P CA 0.191 63.262 63.100 -0.048 0.000 0.759 183 P CB 0.326 31.994 31.700 -0.053 0.000 0.777 184 L N 2.328 123.508 121.223 -0.072 0.000 2.334 184 L HA 0.524 4.864 4.340 0.000 0.000 0.277 184 L C 0.965 177.773 176.870 -0.105 0.000 1.075 184 L CA -0.293 54.500 54.840 -0.078 0.000 0.804 184 L CB 1.403 43.416 42.059 -0.077 0.000 1.174 184 L HN 0.507 nan 8.230 nan 0.000 0.438 185 T N -0.152 114.343 114.554 -0.098 0.000 2.971 185 T HA 0.605 4.956 4.350 0.000 0.000 0.304 185 T C -0.675 173.982 174.700 -0.070 0.000 1.038 185 T CA -0.787 61.245 62.100 -0.113 0.000 1.007 185 T CB 1.664 70.440 68.868 -0.153 0.000 1.055 185 T HN 0.431 nan 8.240 nan 0.000 0.451 186 V N 0.049 119.928 119.914 -0.058 0.000 2.604 186 V HA 0.778 4.899 4.120 0.000 0.000 0.305 186 V C -0.505 175.628 176.094 0.066 0.000 1.043 186 V CA -0.931 61.370 62.300 0.002 0.000 0.888 186 V CB 1.541 33.365 31.823 0.002 0.000 0.995 186 V HN 1.029 nan 8.190 nan 0.000 0.429 187 E N 3.184 123.451 120.200 0.111 0.000 2.227 187 E HA 0.496 4.846 4.350 0.000 0.000 0.268 187 E C -1.701 175.083 176.600 0.308 0.000 0.990 187 E CA -0.492 56.025 56.400 0.195 0.000 0.856 187 E CB 2.466 32.239 29.700 0.121 0.000 1.159 187 E HN 0.841 nan 8.360 nan 0.000 0.401 188 W N 3.035 124.441 121.300 0.177 0.000 2.587 188 W HA 0.334 4.995 4.660 0.000 0.000 0.324 188 W C -0.720 175.905 176.519 0.176 0.000 1.008 188 W CA -0.265 57.181 57.345 0.168 0.000 1.265 188 W CB 0.480 30.057 29.460 0.195 0.000 1.328 188 W HN 0.569 nan 8.180 nan 0.000 0.432 189 R N 0.000 120.260 120.500 -0.400 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 55.818 56.100 -0.470 0.000 0.921 189 R CB 0.000 29.805 30.300 -0.824 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535