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 3hye_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.056 176.000 0.094 0.000 1.003 -9 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 -9 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 -8 F N 2.874 122.804 119.950 -0.032 0.000 2.467 -8 F HA 0.323 4.850 4.527 -0.000 0.000 0.362 -8 F C -0.077 175.692 175.800 -0.051 0.000 1.090 -8 F CA 0.167 58.146 58.000 -0.036 0.000 1.202 -8 F CB 0.329 39.308 39.000 -0.035 0.000 1.113 -8 F HN 0.490 nan 8.300 nan 0.000 0.541 -7 N N 8.120 126.359 118.700 -0.769 0.000 2.469 -7 N HA 0.315 5.055 4.740 -0.000 0.000 0.253 -7 N C -1.863 172.923 175.510 -1.206 0.000 0.970 -7 N CA -1.892 50.724 53.050 -0.723 0.000 0.940 -7 N CB 1.336 39.606 38.487 -0.361 0.000 1.128 -7 N HN 0.396 nan 8.380 nan 0.000 0.503 -6 P HA -0.055 nan 4.420 nan 0.000 0.237 -6 P C -0.776 176.030 177.300 -0.824 0.000 1.178 -6 P CA 0.749 63.341 63.100 -0.847 0.000 0.766 -6 P CB 0.087 31.495 31.700 -0.486 0.000 0.876 -5 Y N -0.289 119.626 120.300 -0.641 0.000 2.528 -5 Y HA 0.669 5.219 4.550 -0.000 0.000 0.335 -5 Y C 1.135 176.531 175.900 -0.841 0.000 1.093 -5 Y CA -0.639 56.849 58.100 -1.019 0.000 1.134 -5 Y CB 2.122 40.104 38.460 -0.797 0.000 1.253 -5 Y HN -0.147 nan 8.280 nan 0.000 0.478 -4 G N 0.154 108.472 108.800 -0.802 0.000 2.708 -4 G HA2 0.425 4.385 3.960 -0.000 0.000 0.289 -4 G HA3 0.425 4.385 3.960 -0.000 0.000 0.289 -4 G C -2.316 172.695 174.900 0.186 0.000 1.416 -4 G CA -0.641 44.388 45.100 -0.118 0.000 0.829 -4 G HN 0.416 nan 8.290 nan 0.000 0.480 -3 D N -1.013 119.516 120.400 0.216 0.000 2.549 -3 D HA 0.308 4.948 4.640 -0.000 0.000 0.251 -3 D C -0.163 176.256 176.300 0.198 0.000 1.153 -3 D CA -0.649 53.498 54.000 0.246 0.000 0.861 -3 D CB 1.328 42.231 40.800 0.171 0.000 1.207 -3 D HN 0.196 nan 8.370 nan 0.000 0.543 -2 N N 2.069 120.896 118.700 0.211 0.000 2.276 -2 N HA 0.403 5.143 4.740 -0.000 0.000 0.212 -2 N C 0.742 176.314 175.510 0.103 0.000 1.127 -2 N CA 0.139 53.275 53.050 0.144 0.000 0.834 -2 N CB 0.943 39.509 38.487 0.131 0.000 1.014 -2 N HN 0.642 nan 8.380 nan 0.000 0.491 2 T N 0.471 115.038 114.554 0.022 0.000 2.137 2 T HA 0.018 4.368 4.350 -0.000 0.000 0.617 2 T C -1.091 173.686 174.700 0.128 0.000 1.157 2 T CA -0.355 61.734 62.100 -0.019 0.000 2.705 2 T CB -0.380 68.393 68.868 -0.158 0.000 1.947 2 T HN 0.448 nan 8.240 nan 0.000 0.423 3 I N 0.574 121.177 120.570 0.055 0.000 2.785 3 I HA 1.009 5.179 4.170 -0.000 0.000 0.302 3 I C -1.221 174.961 176.117 0.109 0.000 1.069 3 I CA -1.349 60.027 61.300 0.127 0.000 1.045 3 I CB 1.829 39.832 38.000 0.004 0.000 1.236 3 I HN 0.652 nan 8.210 nan 0.000 0.429 4 L N 3.195 124.533 121.223 0.191 0.000 2.464 4 L HA 0.946 5.286 4.340 -0.000 0.000 0.266 4 L C -0.559 176.370 176.870 0.098 0.000 0.965 4 L CA -0.047 54.879 54.840 0.144 0.000 0.833 4 L CB 1.882 44.111 42.059 0.283 0.000 1.296 4 L HN 0.964 nan 8.230 nan 0.000 0.405 5 G N 5.653 114.483 108.800 0.050 0.000 2.544 5 G HA2 0.692 4.652 3.960 -0.000 0.000 0.313 5 G HA3 0.692 4.652 3.960 -0.000 0.000 0.313 5 G C -1.310 173.603 174.900 0.020 0.000 1.316 5 G CA -0.359 44.764 45.100 0.038 0.000 0.944 5 G HN 0.568 nan 8.290 nan 0.000 0.489 6 I N 1.652 122.234 120.570 0.021 0.000 2.466 6 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 6 I C 0.263 176.324 176.117 -0.092 0.000 1.026 6 I CA -1.004 60.291 61.300 -0.008 0.000 1.078 6 I CB 2.378 40.404 38.000 0.044 0.000 1.249 6 I HN 0.552 nan 8.210 nan 0.000 0.429 7 A N 4.917 127.642 122.820 -0.158 0.000 2.252 7 A HA 0.741 5.061 4.320 -0.000 0.000 0.309 7 A C 0.360 177.630 177.584 -0.523 0.000 1.285 7 A CA -0.267 51.585 52.037 -0.308 0.000 0.900 7 A CB 0.421 19.268 19.000 -0.254 0.000 1.157 7 A HN 0.846 nan 8.150 nan 0.000 0.536 8 G N 0.726 108.908 108.800 -1.030 0.000 2.543 8 G HA2 0.441 4.401 3.960 -0.000 0.000 0.290 8 G HA3 0.441 4.401 3.960 -0.000 0.000 0.290 8 G C -0.067 174.286 174.900 -0.912 0.000 1.310 8 G CA -0.558 43.674 45.100 -1.446 0.000 1.025 8 G HN 0.817 nan 8.290 nan 0.000 0.502 9 E N 0.131 119.980 120.200 -0.584 0.000 2.366 9 E HA 0.353 4.703 4.350 -0.000 0.000 0.266 9 E C 1.172 177.672 176.600 -0.166 0.000 1.015 9 E CA 0.230 56.423 56.400 -0.345 0.000 0.906 9 E CB -0.075 29.536 29.700 -0.148 0.000 0.979 9 E HN 0.827 nan 8.360 nan 0.000 0.443 10 G N 3.695 112.503 108.800 0.014 0.000 3.624 10 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.568 10 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.568 10 G C -0.081 174.818 174.900 -0.003 0.000 1.071 10 G CA 0.405 45.514 45.100 0.014 0.000 1.123 10 G HN 0.617 nan 8.290 nan 0.000 0.457 11 F N -0.200 119.731 119.950 -0.030 0.000 2.410 11 F HA 0.864 5.391 4.527 -0.000 0.000 0.324 11 F C 0.267 176.061 175.800 -0.010 0.000 1.093 11 F CA -0.753 57.243 58.000 -0.007 0.000 1.028 11 F CB 1.533 40.538 39.000 0.008 0.000 1.309 11 F HN 1.076 nan 8.300 nan 0.000 0.499 12 A N 0.814 123.654 122.820 0.034 0.000 2.589 12 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 12 A C -0.295 177.364 177.584 0.124 0.000 1.062 12 A CA -0.063 51.933 52.037 -0.069 0.000 0.686 12 A CB 1.189 20.146 19.000 -0.071 0.000 1.282 12 A HN 1.643 nan 8.150 nan 0.000 0.404 13 V N -0.119 119.860 119.914 0.108 0.000 3.058 13 V HA 0.262 4.382 4.120 -0.000 0.000 0.233 13 V C 1.776 177.916 176.094 0.077 0.000 1.255 13 V CA 1.354 63.731 62.300 0.127 0.000 1.267 13 V CB -1.120 30.806 31.823 0.172 0.000 1.049 13 V HN 1.027 nan 8.190 nan 0.000 0.486 14 K N 1.739 122.286 120.400 0.246 0.000 2.907 14 K HA -0.278 4.042 4.320 -0.000 0.000 0.196 14 K C 0.584 177.267 176.600 0.138 0.000 0.956 14 K CA 1.982 58.372 56.287 0.172 0.000 0.810 14 K CB -0.527 32.043 32.500 0.117 0.000 1.364 14 K HN 1.725 nan 8.250 nan 0.000 0.534 15 A N -3.194 119.641 122.820 0.025 0.000 2.464 15 A HA 0.413 4.733 4.320 -0.000 0.000 0.656 15 A C -0.281 177.278 177.584 -0.041 0.000 0.273 15 A CA -0.351 51.651 52.037 -0.058 0.000 0.184 15 A CB -0.861 18.056 19.000 -0.137 0.000 3.757 15 A HN 0.674 nan 8.150 nan 0.000 0.531 16 G N 0.644 109.338 108.800 -0.177 0.000 2.733 16 G HA2 0.672 4.632 3.960 -0.000 0.000 0.297 16 G HA3 0.672 4.632 3.960 -0.000 0.000 0.297 16 G C -1.076 173.755 174.900 -0.116 0.000 1.452 16 G CA 0.357 45.431 45.100 -0.044 0.000 0.940 16 G HN 1.724 nan 8.290 nan 0.000 0.547 17 D N -0.101 120.345 120.400 0.077 0.000 2.361 17 D HA 0.309 4.949 4.640 -0.000 0.000 0.239 17 D C 1.267 177.600 176.300 0.055 0.000 1.200 17 D CA 0.274 54.314 54.000 0.068 0.000 0.915 17 D CB 1.064 41.990 40.800 0.211 0.000 1.170 17 D HN 0.519 nan 8.370 nan 0.000 0.444 18 T N -3.256 111.360 114.554 0.103 0.000 3.134 18 T HA 0.107 4.457 4.350 -0.000 0.000 0.260 18 T C 0.734 175.480 174.700 0.075 0.000 1.027 18 T CA -0.666 61.481 62.100 0.079 0.000 0.913 18 T CB -0.118 68.894 68.868 0.240 0.000 1.046 18 T HN 0.467 nan 8.240 nan 0.000 0.553 19 R N 1.878 122.433 120.500 0.091 0.000 2.308 19 R HA 0.330 4.670 4.340 -0.000 0.000 0.305 19 R C -0.818 175.522 176.300 0.066 0.000 1.053 19 R CA -0.490 55.664 56.100 0.090 0.000 0.957 19 R CB 0.393 30.756 30.300 0.106 0.000 1.022 19 R HN 0.181 nan 8.270 nan 0.000 0.461 20 N N 5.232 123.968 118.700 0.061 0.000 2.407 20 N HA 0.275 5.015 4.740 -0.000 0.000 0.277 20 N C -1.067 174.486 175.510 0.072 0.000 0.995 20 N CA -0.522 52.562 53.050 0.057 0.000 0.903 20 N CB 1.153 39.663 38.487 0.038 0.000 1.218 20 N HN 0.598 nan 8.380 nan 0.000 0.487 21 I N -0.341 120.277 120.570 0.079 0.000 3.108 21 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 21 I C -0.579 175.586 176.117 0.079 0.000 1.095 21 I CA -0.486 60.863 61.300 0.082 0.000 1.000 21 I CB 2.215 40.267 38.000 0.087 0.000 1.229 21 I HN 0.212 nan 8.210 nan 0.000 0.454 22 T N 2.584 117.178 114.554 0.066 0.000 3.186 22 T HA 0.374 4.724 4.350 -0.000 0.000 0.320 22 T C -0.743 173.961 174.700 0.007 0.000 0.955 22 T CA -0.161 61.971 62.100 0.052 0.000 1.030 22 T CB 0.278 69.186 68.868 0.068 0.000 1.013 22 T HN 0.911 nan 8.240 nan 0.000 0.454 23 D N 1.442 121.804 120.400 -0.064 0.000 4.100 23 D HA -0.224 4.416 4.640 -0.000 0.000 0.138 23 D C 0.398 176.525 176.300 -0.289 0.000 0.819 23 D CA 1.633 55.496 54.000 -0.228 0.000 1.117 23 D CB -0.738 39.980 40.800 -0.138 0.000 0.537 23 D HN 0.728 nan 8.370 nan 0.000 0.539 24 Y N 0.405 120.735 120.300 0.049 0.000 2.607 24 Y HA 0.401 4.951 4.550 -0.000 0.000 0.266 24 Y C 0.831 176.759 175.900 0.047 0.000 1.178 24 Y CA -0.128 57.999 58.100 0.044 0.000 1.226 24 Y CB 1.008 39.488 38.460 0.033 0.000 1.144 24 Y HN -0.096 nan 8.280 nan 0.000 0.528 25 S N 0.523 116.317 115.700 0.155 0.000 2.537 25 S HA 0.531 5.001 4.470 -0.000 0.000 0.301 25 S C -0.475 174.185 174.600 0.101 0.000 1.092 25 S CA -0.565 57.708 58.200 0.120 0.000 1.048 25 S CB 0.955 64.213 63.200 0.097 0.000 1.053 25 S HN 0.114 nan 8.310 nan 0.000 0.501 26 I N 3.832 124.458 120.570 0.094 0.000 2.342 26 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 26 I C 0.845 177.008 176.117 0.077 0.000 1.010 26 I CA -0.394 60.958 61.300 0.087 0.000 1.308 26 I CB 1.057 39.109 38.000 0.087 0.000 1.400 26 I HN 0.630 nan 8.210 nan 0.000 0.488 27 N N 3.047 121.791 118.700 0.073 0.000 2.336 27 N HA -0.003 4.737 4.740 -0.000 0.000 0.177 27 N C 0.309 175.855 175.510 0.061 0.000 1.018 27 N CA 0.519 53.608 53.050 0.064 0.000 0.878 27 N CB 0.415 38.939 38.487 0.062 0.000 0.997 27 N HN 0.552 nan 8.380 nan 0.000 0.433 28 S N -0.952 114.787 115.700 0.065 0.000 2.542 28 S HA 0.371 4.841 4.470 -0.000 0.000 0.276 28 S C -0.084 174.570 174.600 0.089 0.000 1.148 28 S CA -0.695 57.547 58.200 0.070 0.000 0.886 28 S CB 1.402 64.632 63.200 0.049 0.000 1.109 28 S HN 0.017 nan 8.310 nan 0.000 0.458 29 R N 1.315 121.886 120.500 0.118 0.000 2.254 29 R HA 0.147 4.487 4.340 -0.000 0.000 0.195 29 R C -0.630 175.809 176.300 0.232 0.000 0.957 29 R CA 0.474 56.666 56.100 0.153 0.000 1.024 29 R CB 0.242 30.630 30.300 0.146 0.000 0.952 29 R HN 0.588 nan 8.270 nan 0.000 0.484 30 Y N 0.914 121.245 120.300 0.052 0.000 2.475 30 Y HA 0.270 4.820 4.550 -0.000 0.000 0.343 30 Y C -1.543 174.367 175.900 0.016 0.000 1.068 30 Y CA -1.398 56.721 58.100 0.032 0.000 1.307 30 Y CB 1.002 39.447 38.460 -0.025 0.000 1.097 30 Y HN -0.191 nan 8.280 nan 0.000 0.530 31 E N 7.227 127.199 120.200 -0.381 0.000 2.460 31 E HA 0.483 4.833 4.350 -0.000 0.000 0.249 31 E C -2.933 173.439 176.600 -0.380 0.000 0.962 31 E CA -2.470 53.735 56.400 -0.325 0.000 0.787 31 E CB 1.172 30.806 29.700 -0.110 0.000 1.341 31 E HN 0.297 nan 8.360 nan 0.000 0.407 32 P HA -0.034 nan 4.420 nan 0.000 0.261 32 P C -0.280 176.762 177.300 -0.430 0.000 1.165 32 P CA 0.381 63.210 63.100 -0.453 0.000 0.759 32 P CB 0.716 32.208 31.700 -0.346 0.000 0.772 33 K N 1.643 121.733 120.400 -0.515 0.000 2.450 33 K HA 0.187 4.507 4.320 -0.000 0.000 0.206 33 K C -0.507 175.682 176.600 -0.686 0.000 1.148 33 K CA 0.138 56.145 56.287 -0.466 0.000 1.014 33 K CB 0.794 33.177 32.500 -0.195 0.000 0.966 33 K HN 0.178 nan 8.250 nan 0.000 0.566 34 V N 2.557 122.004 119.914 -0.778 0.000 2.448 34 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 34 V C -1.005 174.661 176.094 -0.713 0.000 1.025 34 V CA -0.703 61.272 62.300 -0.542 0.000 0.859 34 V CB 1.083 32.763 31.823 -0.238 0.000 0.988 34 V HN 0.023 nan 8.190 nan 0.000 0.431 35 F N 1.579 121.530 119.950 0.000 0.000 2.561 35 F HA 0.499 5.026 4.527 -0.000 0.000 0.321 35 F C 0.087 175.904 175.800 0.028 0.000 1.065 35 F CA -1.063 56.942 58.000 0.008 0.000 0.934 35 F CB 1.419 40.419 39.000 0.001 0.000 1.215 35 F HN 0.384 nan 8.300 nan 0.000 0.471 36 D N 0.853 121.391 120.400 0.230 0.000 2.316 36 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 36 D C -0.088 176.294 176.300 0.136 0.000 1.171 36 D CA -0.145 53.942 54.000 0.146 0.000 0.856 36 D CB 1.085 41.947 40.800 0.103 0.000 1.090 36 D HN 0.579 nan 8.370 nan 0.000 0.476 37 C N 3.462 122.844 119.300 0.138 0.000 2.780 37 C HA 0.632 5.092 4.460 -0.000 0.000 0.287 37 C C 1.104 176.103 174.990 0.014 0.000 1.288 37 C CA 0.157 59.230 59.018 0.092 0.000 1.713 37 C CB -1.259 26.616 27.740 0.226 0.000 1.955 37 C HN 0.869 nan 8.230 nan 0.000 0.613 38 G N 1.068 109.892 108.800 0.040 0.000 2.756 38 G HA2 0.024 3.984 3.960 -0.000 0.000 0.678 38 G HA3 0.024 3.984 3.960 -0.000 0.000 0.678 38 G C -0.380 174.554 174.900 0.056 0.000 1.349 38 G CA -0.152 44.967 45.100 0.032 0.000 0.847 38 G HN 0.238 nan 8.290 nan 0.000 0.548 39 D N -0.256 120.191 120.400 0.077 0.000 2.792 39 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 39 D C 0.907 177.252 176.300 0.076 0.000 1.160 39 D CA 2.073 56.126 54.000 0.088 0.000 0.697 39 D CB -1.257 39.605 40.800 0.102 0.000 1.070 39 D HN 1.251 nan 8.370 nan 0.000 0.426 40 N N -1.215 117.527 118.700 0.070 0.000 2.754 40 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 40 N C -0.837 174.726 175.510 0.087 0.000 1.093 40 N CA 0.622 53.716 53.050 0.073 0.000 0.699 40 N CB -0.748 37.779 38.487 0.065 0.000 1.016 40 N HN 0.434 nan 8.380 nan 0.000 0.552 41 I N 1.055 121.687 120.570 0.105 0.000 2.436 41 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 41 I C 0.350 176.548 176.117 0.136 0.000 1.010 41 I CA -1.045 60.333 61.300 0.130 0.000 1.098 41 I CB 1.821 39.935 38.000 0.189 0.000 1.266 41 I HN -0.164 nan 8.210 nan 0.000 0.434 42 V N 4.189 124.170 119.914 0.111 0.000 2.581 42 V HA 0.743 4.863 4.120 -0.000 0.000 0.303 42 V C -0.418 175.725 176.094 0.082 0.000 1.041 42 V CA -0.640 61.721 62.300 0.103 0.000 0.907 42 V CB 1.843 33.712 31.823 0.075 0.000 0.994 42 V HN 0.888 nan 8.190 nan 0.000 0.442 43 M N 3.482 123.137 119.600 0.092 0.000 2.484 43 M HA 0.767 5.247 4.480 -0.000 0.000 0.289 43 M C -1.331 175.005 176.300 0.060 0.000 1.206 43 M CA -0.216 55.110 55.300 0.043 0.000 0.892 43 M CB 2.372 34.966 32.600 -0.011 0.000 1.712 43 M HN 0.911 nan 8.290 nan 0.000 0.462 44 S N 2.365 118.071 115.700 0.010 0.000 2.572 44 S HA 0.858 5.328 4.470 -0.000 0.000 0.274 44 S C -1.568 173.027 174.600 -0.009 0.000 1.150 44 S CA -0.396 57.803 58.200 -0.001 0.000 0.944 44 S CB 1.746 64.916 63.200 -0.049 0.000 1.071 44 S HN 0.895 nan 8.310 nan 0.000 0.479 45 A N 4.786 127.611 122.820 0.008 0.000 2.399 45 A HA 0.502 4.822 4.320 -0.000 0.000 0.327 45 A C -0.188 177.402 177.584 0.010 0.000 1.367 45 A CA -0.714 51.317 52.037 -0.010 0.000 0.842 45 A CB 0.150 19.116 19.000 -0.056 0.000 1.142 45 A HN 0.801 nan 8.150 nan 0.000 0.495 46 N N 1.805 120.510 118.700 0.008 0.000 2.509 46 N HA 0.589 5.329 4.740 -0.000 0.000 0.287 46 N C 0.718 176.244 175.510 0.026 0.000 1.121 46 N CA 1.095 54.151 53.050 0.009 0.000 0.977 46 N CB 1.465 39.936 38.487 -0.026 0.000 1.167 46 N HN 0.842 nan 8.380 nan 0.000 0.476 47 G N 2.512 111.342 108.800 0.049 0.000 1.695 47 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.089 47 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.089 47 G C -1.186 173.858 174.900 0.240 0.000 1.061 47 G CA -0.573 44.569 45.100 0.070 0.000 1.207 47 G HN 0.503 nan 8.290 nan 0.000 0.389 48 F N 3.939 123.985 119.950 0.160 0.000 2.368 48 F HA 0.737 5.264 4.527 -0.000 0.000 0.362 48 F C 1.449 177.346 175.800 0.163 0.000 1.137 48 F CA -0.354 57.787 58.000 0.236 0.000 1.161 48 F CB 0.883 40.131 39.000 0.413 0.000 1.265 48 F HN 0.782 nan 8.300 nan 0.000 0.530 49 A N 5.412 128.178 122.820 -0.091 0.000 1.927 49 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 49 A C 2.353 179.709 177.584 -0.380 0.000 1.185 49 A CA 2.168 54.097 52.037 -0.181 0.000 0.639 49 A CB -1.231 17.724 19.000 -0.075 0.000 0.820 49 A HN 0.956 nan 8.150 nan 0.000 0.451 50 A N -0.582 121.745 122.820 -0.822 0.000 1.933 50 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 50 A C 1.822 179.151 177.584 -0.426 0.000 1.175 50 A CA 2.019 53.674 52.037 -0.638 0.000 0.628 50 A CB -0.536 18.020 19.000 -0.740 0.000 0.814 50 A HN 0.470 nan 8.150 nan 0.000 0.444 51 D N -0.626 119.489 120.400 -0.476 0.000 2.149 51 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 51 D C 2.132 178.395 176.300 -0.061 0.000 0.972 51 D CA 1.305 55.326 54.000 0.034 0.000 0.835 51 D CB -0.594 40.461 40.800 0.424 0.000 0.966 51 D HN 0.393 nan 8.370 nan 0.000 0.476 52 G N 0.630 109.377 108.800 -0.089 0.000 2.418 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 52 G C 1.358 176.197 174.900 -0.103 0.000 1.158 52 G CA 0.750 45.804 45.100 -0.077 0.000 0.771 52 G HN 0.138 nan 8.290 nan 0.000 0.545 53 D N 0.939 121.273 120.400 -0.111 0.000 2.097 53 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 53 D C 2.852 179.059 176.300 -0.156 0.000 0.984 53 D CA 1.212 55.135 54.000 -0.128 0.000 0.826 53 D CB -0.517 40.212 40.800 -0.119 0.000 0.973 53 D HN 0.274 nan 8.370 nan 0.000 0.460 54 A N 0.653 123.391 122.820 -0.138 0.000 1.883 54 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 54 A C 2.172 179.623 177.584 -0.222 0.000 1.186 54 A CA 1.189 53.159 52.037 -0.112 0.000 0.624 54 A CB -0.808 18.204 19.000 0.020 0.000 0.822 54 A HN 0.244 nan 8.150 nan 0.000 0.444 55 L N -0.250 120.723 121.223 -0.417 0.000 1.976 55 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 55 L C 2.466 179.196 176.870 -0.233 0.000 1.071 55 L CA 1.971 56.503 54.840 -0.513 0.000 0.746 55 L CB -0.605 41.055 42.059 -0.666 0.000 0.890 55 L HN 0.156 nan 8.230 nan 0.000 0.432 56 V N -0.125 119.685 119.914 -0.174 0.000 2.324 56 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 56 V C 2.680 178.722 176.094 -0.088 0.000 1.060 56 V CA 2.241 64.491 62.300 -0.082 0.000 1.042 56 V CB -0.652 31.108 31.823 -0.105 0.000 0.650 56 V HN 0.514 nan 8.190 nan 0.000 0.450 57 K N -0.424 119.886 120.400 -0.150 0.000 2.057 57 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 57 K C 2.389 178.945 176.600 -0.074 0.000 1.050 57 K CA 1.461 57.669 56.287 -0.131 0.000 0.935 57 K CB -0.099 32.324 32.500 -0.129 0.000 0.715 57 K HN 0.267 nan 8.250 nan 0.000 0.439 58 R N -0.707 119.758 120.500 -0.059 0.000 2.092 58 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 58 R C 2.098 178.404 176.300 0.011 0.000 1.119 58 R CA 1.369 57.458 56.100 -0.019 0.000 0.970 58 R CB -0.241 30.047 30.300 -0.020 0.000 0.864 58 R HN 0.200 nan 8.270 nan 0.000 0.440 59 F N 1.572 121.442 119.950 -0.134 0.000 2.113 59 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 59 F C 1.631 177.368 175.800 -0.105 0.000 1.103 59 F CA 1.498 59.419 58.000 -0.131 0.000 1.248 59 F CB -0.035 38.862 39.000 -0.171 0.000 0.999 59 F HN -0.183 nan 8.300 nan 0.000 0.475 60 K N 0.059 120.294 120.400 -0.276 0.000 2.103 60 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 60 K C 2.081 178.503 176.600 -0.297 0.000 1.048 60 K CA 1.505 57.581 56.287 -0.351 0.000 0.930 60 K CB -0.545 31.848 32.500 -0.179 0.000 0.716 60 K HN 0.389 nan 8.250 nan 0.000 0.444 61 N N 0.398 119.006 118.700 -0.153 0.000 2.309 61 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 61 N C 1.780 177.316 175.510 0.045 0.000 1.018 61 N CA 0.675 53.719 53.050 -0.011 0.000 0.876 61 N CB 0.143 38.677 38.487 0.078 0.000 0.972 61 N HN 0.033 nan 8.380 nan 0.000 0.434 62 S N -0.139 115.492 115.700 -0.114 0.000 2.368 62 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 62 S C 2.024 176.504 174.600 -0.199 0.000 1.029 62 S CA 0.689 58.836 58.200 -0.090 0.000 0.988 62 S CB -0.136 62.988 63.200 -0.126 0.000 0.838 62 S HN 0.148 nan 8.310 nan 0.000 0.462 63 V N 2.086 121.701 119.914 -0.499 0.000 2.343 63 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 63 V C 2.513 178.266 176.094 -0.568 0.000 1.051 63 V CA 2.127 64.079 62.300 -0.580 0.000 1.036 63 V CB -0.643 30.783 31.823 -0.662 0.000 0.654 63 V HN 0.502 nan 8.190 nan 0.000 0.451 64 K N -1.120 119.024 120.400 -0.427 0.000 2.032 64 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 64 K C 1.960 178.177 176.600 -0.639 0.000 1.048 64 K CA 2.226 58.190 56.287 -0.538 0.000 0.927 64 K CB -0.269 31.945 32.500 -0.477 0.000 0.712 64 K HN 0.532 nan 8.250 nan 0.000 0.441 65 W N -0.293 120.880 121.300 -0.213 0.000 2.519 65 W HA -0.087 4.573 4.660 -0.000 0.000 0.266 65 W C 1.984 178.517 176.519 0.025 0.000 1.253 65 W CA 0.504 57.854 57.345 0.009 0.000 1.274 65 W CB -0.333 29.173 29.460 0.077 0.000 1.114 65 W HN 0.211 nan 8.180 nan 0.000 0.596 66 Y N 0.402 120.675 120.300 -0.045 0.000 2.181 66 Y HA -0.323 4.227 4.550 -0.000 0.000 0.288 66 Y C 2.618 178.511 175.900 -0.010 0.000 1.146 66 Y CA 2.232 60.295 58.100 -0.060 0.000 1.164 66 Y CB -0.763 37.577 38.460 -0.200 0.000 0.982 66 Y HN -0.065 nan 8.280 nan 0.000 0.515 67 H N -1.139 117.921 119.070 -0.017 0.000 2.321 67 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 67 H C 2.180 177.465 175.328 -0.071 0.000 1.087 67 H CA 1.724 57.699 56.048 -0.122 0.000 1.319 67 H CB -1.040 28.588 29.762 -0.224 0.000 1.379 67 H HN 0.321 nan 8.280 nan 0.000 0.501 68 F N 1.540 121.476 119.950 -0.024 0.000 2.126 68 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 68 F C 1.364 177.150 175.800 -0.023 0.000 1.096 68 F CA 1.074 59.017 58.000 -0.096 0.000 1.255 68 F CB -0.459 38.376 39.000 -0.276 0.000 0.997 68 F HN 0.130 nan 8.300 nan 0.000 0.479 69 D N -0.299 120.228 120.400 0.211 0.000 2.690 69 D HA -0.021 4.619 4.640 -0.000 0.000 0.236 69 D C 0.184 176.461 176.300 -0.039 0.000 1.218 69 D CA 0.170 54.232 54.000 0.104 0.000 0.829 69 D CB -1.062 39.821 40.800 0.138 0.000 1.009 69 D HN 0.363 nan 8.370 nan 0.000 0.482 70 N N 1.576 120.247 118.700 -0.048 0.000 3.170 70 N HA -0.023 4.717 4.740 -0.000 0.000 0.305 70 N C -0.439 175.052 175.510 -0.031 0.000 1.499 70 N CA -0.268 52.767 53.050 -0.025 0.000 1.110 70 N CB 0.187 38.658 38.487 -0.026 0.000 1.390 70 N HN -0.100 nan 8.380 nan 0.000 0.508 71 D N 0.664 121.052 120.400 -0.019 0.000 2.931 71 D HA -0.235 4.405 4.640 -0.000 0.000 0.228 71 D C 0.186 176.466 176.300 -0.034 0.000 1.180 71 D CA 1.158 55.109 54.000 -0.081 0.000 0.784 71 D CB -0.369 40.339 40.800 -0.153 0.000 1.093 71 D HN 0.622 nan 8.370 nan 0.000 0.421 72 K N 1.179 121.605 120.400 0.044 0.000 2.414 72 K HA 0.017 4.337 4.320 -0.000 0.000 0.272 72 K C 0.457 177.262 176.600 0.343 0.000 0.993 72 K CA -0.056 56.302 56.287 0.119 0.000 0.964 72 K CB 0.709 33.246 32.500 0.060 0.000 0.925 72 K HN -0.048 nan 8.250 nan 0.000 0.487 73 K N 3.973 124.529 120.400 0.260 0.000 2.298 73 K HA 0.065 4.385 4.320 -0.000 0.000 0.280 73 K C -0.631 176.141 176.600 0.288 0.000 1.032 73 K CA -0.555 55.899 56.287 0.278 0.000 0.958 73 K CB 0.538 33.121 32.500 0.139 0.000 0.978 73 K HN 0.406 nan 8.250 nan 0.000 0.472 74 L N 4.971 126.279 121.223 0.141 0.000 2.342 74 L HA 0.120 4.460 4.340 -0.000 0.000 0.285 74 L C -0.397 176.432 176.870 -0.068 0.000 1.095 74 L CA 0.382 55.099 54.840 -0.205 0.000 0.843 74 L CB 0.380 42.167 42.059 -0.452 0.000 1.201 74 L HN 0.699 nan 8.230 nan 0.000 0.445 75 S N 3.667 119.345 115.700 -0.036 0.000 2.572 75 S HA 0.049 4.519 4.470 -0.000 0.000 0.279 75 S C 1.374 175.969 174.600 -0.008 0.000 1.341 75 S CA -0.499 57.708 58.200 0.011 0.000 1.043 75 S CB 0.622 63.843 63.200 0.035 0.000 0.887 75 S HN 0.661 nan 8.310 nan 0.000 0.516 76 I N 2.292 122.884 120.570 0.038 0.000 2.248 76 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 76 I C 2.243 178.303 176.117 -0.096 0.000 1.107 76 I CA 1.791 63.114 61.300 0.040 0.000 1.373 76 I CB -0.787 37.309 38.000 0.160 0.000 1.055 76 I HN 0.920 nan 8.210 nan 0.000 0.418 77 N N -0.790 117.887 118.700 -0.037 0.000 2.216 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 77 N C 1.708 177.128 175.510 -0.150 0.000 1.017 77 N CA 1.570 54.550 53.050 -0.118 0.000 0.861 77 N CB -0.668 37.864 38.487 0.075 0.000 0.986 77 N HN 0.283 nan 8.380 nan 0.000 0.428 78 S N 0.827 116.470 115.700 -0.094 0.000 2.387 78 S HA 0.135 4.605 4.470 -0.000 0.000 0.226 78 S C 2.193 176.710 174.600 -0.138 0.000 1.026 78 S CA 0.794 58.933 58.200 -0.101 0.000 0.972 78 S CB -0.274 62.857 63.200 -0.114 0.000 0.814 78 S HN 0.637 nan 8.310 nan 0.000 0.477 79 A N 1.765 124.504 122.820 -0.134 0.000 1.877 79 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 79 A C 2.362 179.808 177.584 -0.231 0.000 1.186 79 A CA 1.659 53.659 52.037 -0.061 0.000 0.620 79 A CB -1.151 17.870 19.000 0.035 0.000 0.822 79 A HN 0.498 nan 8.150 nan 0.000 0.443 80 A N -0.067 122.545 122.820 -0.348 0.000 1.883 80 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 80 A C 2.201 179.478 177.584 -0.511 0.000 1.186 80 A CA 2.376 54.161 52.037 -0.419 0.000 0.624 80 A CB -0.475 17.944 19.000 -0.969 0.000 0.822 80 A HN 0.475 nan 8.150 nan 0.000 0.444 81 R N 0.589 120.876 120.500 -0.355 0.000 2.075 81 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 81 R C 1.945 178.241 176.300 -0.007 0.000 1.126 81 R CA 2.056 58.066 56.100 -0.151 0.000 0.963 81 R CB -1.078 29.244 30.300 0.037 0.000 0.858 81 R HN 0.762 nan 8.270 nan 0.000 0.435 82 N N -0.298 118.374 118.700 -0.046 0.000 2.120 82 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 82 N C 1.622 177.134 175.510 0.004 0.000 1.024 82 N CA 1.518 54.576 53.050 0.014 0.000 0.852 82 N CB -0.039 38.468 38.487 0.032 0.000 1.003 82 N HN 0.255 nan 8.380 nan 0.000 0.424 83 I N 0.915 121.380 120.570 -0.175 0.000 2.361 83 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 83 I C 2.630 178.640 176.117 -0.179 0.000 1.133 83 I CA 0.993 62.082 61.300 -0.352 0.000 1.413 83 I CB -0.661 36.781 38.000 -0.929 0.000 1.073 83 I HN 0.449 nan 8.210 nan 0.000 0.424 84 Q N 0.887 120.659 119.800 -0.047 0.000 2.096 84 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 84 Q C 2.140 178.180 176.000 0.068 0.000 0.982 84 Q CA 1.957 57.806 55.803 0.077 0.000 0.850 84 Q CB -0.080 28.695 28.738 0.062 0.000 0.901 84 Q HN 0.534 nan 8.270 nan 0.000 0.422 85 H N -0.110 118.997 119.070 0.061 0.000 2.423 85 H HA -0.025 4.531 4.556 -0.000 0.000 0.297 85 H C 1.864 177.259 175.328 0.111 0.000 1.075 85 H CA 1.413 57.521 56.048 0.101 0.000 1.342 85 H CB 0.063 29.864 29.762 0.065 0.000 1.395 85 H HN 0.219 nan 8.280 nan 0.000 0.530 86 L N -0.330 120.994 121.223 0.168 0.000 2.027 86 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 86 L C 2.019 179.007 176.870 0.197 0.000 1.074 86 L CA 1.051 55.977 54.840 0.143 0.000 0.745 86 L CB -0.374 41.714 42.059 0.047 0.000 0.898 86 L HN 0.278 nan 8.230 nan 0.000 0.433 87 L N -1.802 119.509 121.223 0.147 0.000 2.027 87 L HA -0.247 4.093 4.340 -0.000 0.000 0.206 87 L C 2.513 179.448 176.870 0.109 0.000 1.074 87 L CA 1.283 56.238 54.840 0.191 0.000 0.745 87 L CB -0.609 41.534 42.059 0.139 0.000 0.898 87 L HN 0.156 nan 8.230 nan 0.000 0.433 88 Y N 0.869 121.172 120.300 0.004 0.000 2.497 88 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 88 Y C 2.280 178.144 175.900 -0.061 0.000 1.137 88 Y CA 1.024 59.085 58.100 -0.064 0.000 1.285 88 Y CB -0.259 38.130 38.460 -0.117 0.000 0.991 88 Y HN 0.106 nan 8.280 nan 0.000 0.556 89 G N -0.396 108.446 108.800 0.071 0.000 2.448 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 89 G C 1.279 176.141 174.900 -0.064 0.000 1.127 89 G CA 0.514 45.643 45.100 0.049 0.000 0.766 89 G HN 0.308 nan 8.290 nan 0.000 0.552 90 K N -0.095 120.215 120.400 -0.150 0.000 2.699 90 K HA 0.217 4.537 4.320 -0.000 0.000 0.210 90 K C 1.698 178.129 176.600 -0.281 0.000 1.076 90 K CA -0.512 55.643 56.287 -0.220 0.000 1.109 90 K CB 0.681 32.918 32.500 -0.439 0.000 0.862 90 K HN 0.025 nan 8.250 nan 0.000 0.470 91 R N 0.365 120.541 120.500 -0.540 0.000 2.170 91 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 91 R C 0.449 176.290 176.300 -0.766 0.000 1.145 91 R CA 1.769 57.332 56.100 -0.894 0.000 0.984 91 R CB -0.108 29.203 30.300 -1.647 0.000 0.869 91 R HN 0.122 nan 8.270 nan 0.000 0.455 92 F N -1.533 118.378 119.950 -0.064 0.000 2.647 92 F HA 0.348 4.875 4.527 -0.000 0.000 0.300 92 F C -0.151 175.731 175.800 0.137 0.000 1.106 92 F CA -0.411 57.597 58.000 0.014 0.000 1.313 92 F CB 0.563 39.560 39.000 -0.004 0.000 1.007 92 F HN -0.105 nan 8.300 nan 0.000 0.536 93 F N 1.396 121.365 119.950 0.032 0.000 2.934 93 F HA 0.356 4.883 4.527 -0.000 0.000 0.427 93 F C -3.126 172.665 175.800 -0.016 0.000 1.181 93 F CA -3.057 54.969 58.000 0.042 0.000 1.156 93 F CB -0.157 38.845 39.000 0.005 0.000 2.593 93 F HN -0.191 nan 8.300 nan 0.000 0.538 94 P HA 0.011 nan 4.420 nan 0.000 0.267 94 P C -0.874 176.480 177.300 0.089 0.000 1.201 94 P CA 0.627 63.755 63.100 0.046 0.000 0.775 94 P CB 0.382 32.149 31.700 0.113 0.000 0.854 95 Y N 0.631 121.000 120.300 0.116 0.000 2.486 95 Y HA 0.107 4.657 4.550 -0.000 0.000 0.348 95 Y C 0.762 176.815 175.900 0.255 0.000 1.000 95 Y CA -0.238 57.959 58.100 0.162 0.000 1.253 95 Y CB 0.119 38.612 38.460 0.054 0.000 1.140 95 Y HN 0.360 nan 8.280 nan 0.000 0.526 96 Y N 5.708 126.243 120.300 0.392 0.000 2.734 96 Y HA 0.336 4.886 4.550 -0.000 0.000 0.353 96 Y C -0.229 175.802 175.900 0.220 0.000 1.244 96 Y CA -0.851 57.365 58.100 0.192 0.000 1.950 96 Y CB -0.763 37.728 38.460 0.053 0.000 2.028 96 Y HN 0.312 nan 8.280 nan 0.000 0.421 97 V N 0.028 119.976 119.914 0.057 0.000 3.114 97 V HA 0.478 4.598 4.120 -0.000 0.000 0.308 97 V C -1.248 174.868 176.094 0.037 0.000 1.168 97 V CA -1.092 61.220 62.300 0.020 0.000 1.015 97 V CB 2.061 33.925 31.823 0.068 0.000 1.050 97 V HN 0.384 nan 8.190 nan 0.000 0.433 98 H N 2.005 121.042 119.070 -0.056 0.000 2.595 98 H HA 0.704 5.260 4.556 -0.000 0.000 0.313 98 H C -0.465 174.877 175.328 0.023 0.000 1.023 98 H CA 0.445 56.487 56.048 -0.010 0.000 1.218 98 H CB 1.148 30.891 29.762 -0.031 0.000 1.403 98 H HN 1.178 nan 8.280 nan 0.000 0.477 99 T N 5.142 119.929 114.554 0.388 0.000 2.859 99 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 99 T C -0.267 174.644 174.700 0.352 0.000 1.005 99 T CA -0.691 61.526 62.100 0.195 0.000 1.025 99 T CB 0.371 69.194 68.868 -0.076 0.000 0.977 99 T HN 0.525 nan 8.240 nan 0.000 0.458 100 I N 4.924 125.598 120.570 0.173 0.000 2.569 100 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 100 I C -0.419 175.779 176.117 0.134 0.000 1.088 100 I CA -1.254 60.173 61.300 0.213 0.000 1.047 100 I CB 2.129 40.174 38.000 0.075 0.000 1.237 100 I HN 0.732 nan 8.210 nan 0.000 0.421 101 I N 2.472 123.169 120.570 0.212 0.000 2.740 101 I HA 1.002 5.172 4.170 -0.000 0.000 0.303 101 I C -0.709 175.502 176.117 0.157 0.000 1.044 101 I CA -0.591 60.782 61.300 0.121 0.000 1.064 101 I CB 2.210 40.236 38.000 0.042 0.000 1.249 101 I HN 0.573 nan 8.210 nan 0.000 0.433 102 A N 2.858 125.745 122.820 0.111 0.000 2.498 102 A HA 1.030 5.350 4.320 -0.000 0.000 0.298 102 A C -0.273 177.369 177.584 0.096 0.000 1.075 102 A CA -0.021 52.074 52.037 0.097 0.000 0.714 102 A CB 1.618 20.655 19.000 0.061 0.000 1.299 102 A HN 1.409 nan 8.150 nan 0.000 0.407 103 G N -0.622 108.227 108.800 0.082 0.000 2.435 103 G HA2 0.511 4.471 3.960 -0.000 0.000 0.228 103 G HA3 0.511 4.471 3.960 -0.000 0.000 0.228 103 G C -1.907 173.025 174.900 0.052 0.000 1.198 103 G CA -0.478 44.669 45.100 0.078 0.000 0.948 103 G HN 0.990 nan 8.290 nan 0.000 0.487 104 L N 1.612 122.871 121.223 0.060 0.000 2.381 104 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 104 L C -0.411 176.492 176.870 0.056 0.000 0.997 104 L CA -1.119 53.744 54.840 0.037 0.000 0.818 104 L CB 2.109 44.190 42.059 0.037 0.000 1.310 104 L HN 0.842 nan 8.230 nan 0.000 0.416 105 D N 0.301 120.728 120.400 0.044 0.000 2.398 105 D HA -0.008 4.632 4.640 -0.000 0.000 0.264 105 D C 0.286 176.615 176.300 0.049 0.000 1.263 105 D CA -0.380 53.659 54.000 0.065 0.000 1.037 105 D CB 0.478 41.310 40.800 0.054 0.000 1.101 105 D HN 0.500 nan 8.370 nan 0.000 0.551 106 E N -0.213 120.018 120.200 0.051 0.000 2.357 106 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 106 E C -0.595 176.024 176.600 0.031 0.000 1.177 106 E CA -0.043 56.383 56.400 0.043 0.000 0.998 106 E CB -0.291 29.438 29.700 0.047 0.000 1.106 106 E HN 0.151 nan 8.360 nan 0.000 0.470 107 K N -1.843 118.542 120.400 -0.025 0.000 7.455 107 K HA -0.095 4.225 4.320 -0.000 0.000 0.613 107 K C 0.038 176.581 176.600 -0.094 0.000 2.565 107 K CA 0.650 56.894 56.287 -0.071 0.000 1.987 107 K CB -1.228 31.220 32.500 -0.087 0.000 2.328 107 K HN 0.345 nan 8.250 nan 0.000 0.309 108 G N 0.270 108.963 108.800 -0.179 0.000 2.398 108 G HA2 0.492 4.452 3.960 -0.000 0.000 0.246 108 G HA3 0.492 4.452 3.960 -0.000 0.000 0.246 108 G C -0.419 174.369 174.900 -0.187 0.000 1.289 108 G CA 0.355 45.323 45.100 -0.220 0.000 0.869 108 G HN 0.813 nan 8.290 nan 0.000 0.543 109 A N 1.535 124.281 122.820 -0.123 0.000 2.455 109 A HA 0.722 5.042 4.320 -0.000 0.000 0.300 109 A C -0.979 176.552 177.584 -0.088 0.000 1.040 109 A CA -0.490 51.474 52.037 -0.122 0.000 0.697 109 A CB 2.144 21.129 19.000 -0.024 0.000 1.265 109 A HN 1.031 nan 8.150 nan 0.000 0.407 110 V N 2.137 121.934 119.914 -0.196 0.000 2.709 110 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 110 V C -1.560 174.388 176.094 -0.245 0.000 1.062 110 V CA -0.406 61.831 62.300 -0.106 0.000 0.901 110 V CB 1.809 33.581 31.823 -0.085 0.000 1.003 110 V HN 0.821 nan 8.190 nan 0.000 0.425 111 Y N 2.023 122.339 120.300 0.026 0.000 2.406 111 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 111 Y C 0.318 176.217 175.900 -0.002 0.000 0.975 111 Y CA -0.540 57.544 58.100 -0.027 0.000 1.056 111 Y CB 2.445 40.902 38.460 -0.005 0.000 1.210 111 Y HN 0.649 nan 8.280 nan 0.000 0.448 112 S N 2.781 118.497 115.700 0.026 0.000 2.482 112 S HA 0.832 5.302 4.470 -0.000 0.000 0.303 112 S C -1.239 173.336 174.600 -0.042 0.000 1.091 112 S CA -0.593 57.708 58.200 0.168 0.000 1.057 112 S CB 0.944 64.288 63.200 0.239 0.000 1.031 112 S HN 0.328 nan 8.310 nan 0.000 0.485 113 F N 0.828 120.890 119.950 0.186 0.000 2.556 113 F HA 0.561 5.088 4.527 -0.000 0.000 0.327 113 F C 0.626 176.403 175.800 -0.039 0.000 1.059 113 F CA -1.125 56.935 58.000 0.100 0.000 0.953 113 F CB 0.967 40.003 39.000 0.060 0.000 1.227 113 F HN 0.527 nan 8.300 nan 0.000 0.478 114 D N 1.141 121.640 120.400 0.164 0.000 2.354 114 D HA 0.295 4.935 4.640 -0.000 0.000 0.247 114 D C -1.747 174.594 176.300 0.068 0.000 1.138 114 D CA -2.033 51.984 54.000 0.028 0.000 0.958 114 D CB 1.472 42.310 40.800 0.064 0.000 1.144 114 D HN 0.120 nan 8.370 nan 0.000 0.458 115 P HA -0.076 nan 4.420 nan 0.000 0.222 115 P C 0.649 178.001 177.300 0.087 0.000 1.147 115 P CA 0.846 63.978 63.100 0.053 0.000 0.790 115 P CB 0.262 31.976 31.700 0.023 0.000 0.780 116 V N -5.757 114.196 119.914 0.066 0.000 3.271 116 V HA 0.632 4.752 4.120 -0.000 0.000 0.327 116 V C 1.264 177.456 176.094 0.164 0.000 1.389 116 V CA 0.297 62.622 62.300 0.042 0.000 1.156 116 V CB -0.520 31.269 31.823 -0.057 0.000 1.103 116 V HN 0.267 nan 8.190 nan 0.000 0.453 117 G N -0.048 108.882 108.800 0.218 0.000 2.195 117 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.224 117 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.224 117 G C 0.340 175.437 174.900 0.329 0.000 0.990 117 G CA 0.188 45.470 45.100 0.304 0.000 0.639 117 G HN 0.919 nan 8.290 nan 0.000 0.514 118 S N 0.566 116.404 115.700 0.230 0.000 2.531 118 S HA 0.659 5.129 4.470 -0.000 0.000 0.279 118 S C -0.068 174.626 174.600 0.156 0.000 1.305 118 S CA 0.322 58.610 58.200 0.148 0.000 1.058 118 S CB 0.200 63.432 63.200 0.053 0.000 0.899 118 S HN 1.432 nan 8.310 nan 0.000 0.493 119 Y N 1.462 121.678 120.300 -0.141 0.000 2.615 119 Y HA 0.868 5.418 4.550 -0.000 0.000 0.341 119 Y C -0.834 174.935 175.900 -0.217 0.000 1.089 119 Y CA -1.179 56.707 58.100 -0.357 0.000 1.049 119 Y CB 1.237 39.191 38.460 -0.844 0.000 1.296 119 Y HN 0.509 nan 8.280 nan 0.000 0.470 120 E N 1.012 121.096 120.200 -0.193 0.000 2.372 120 E HA 0.375 4.725 4.350 -0.000 0.000 0.279 120 E C -1.758 174.771 176.600 -0.118 0.000 0.946 120 E CA -0.902 55.384 56.400 -0.190 0.000 0.769 120 E CB 2.089 31.691 29.700 -0.164 0.000 1.230 120 E HN 0.734 nan 8.360 nan 0.000 0.442 121 R N 2.109 122.474 120.500 -0.224 0.000 2.357 121 R HA 0.417 4.757 4.340 -0.000 0.000 0.296 121 R C -0.608 175.493 176.300 -0.332 0.000 1.052 121 R CA 0.038 55.795 56.100 -0.572 0.000 0.988 121 R CB 0.683 30.584 30.300 -0.666 0.000 1.025 121 R HN 0.590 nan 8.270 nan 0.000 0.469 122 E N 1.866 121.880 120.200 -0.310 0.000 2.433 122 E HA 0.044 4.394 4.350 -0.000 0.000 0.273 122 E C -0.419 176.081 176.600 -0.168 0.000 0.950 122 E CA -0.813 55.476 56.400 -0.185 0.000 0.796 122 E CB 1.882 31.511 29.700 -0.118 0.000 1.330 122 E HN 0.474 nan 8.360 nan 0.000 0.455 123 Q N 0.103 119.833 119.800 -0.117 0.000 2.062 123 Q HA 0.018 4.358 4.340 -0.000 0.000 0.196 123 Q C 0.036 175.993 176.000 -0.072 0.000 0.967 123 Q CA 1.315 57.064 55.803 -0.091 0.000 0.832 123 Q CB 0.216 28.927 28.738 -0.044 0.000 0.899 123 Q HN 0.619 nan 8.270 nan 0.000 0.442 124 C N -1.098 118.167 119.300 -0.059 0.000 3.082 124 C HA 0.905 5.365 4.460 -0.000 0.000 0.324 124 C C -1.281 173.692 174.990 -0.028 0.000 1.210 124 C CA -1.350 57.645 59.018 -0.038 0.000 1.366 124 C CB 1.630 29.351 27.740 -0.032 0.000 1.756 124 C HN 0.378 nan 8.230 nan 0.000 0.485 125 R N 1.557 122.049 120.500 -0.012 0.000 2.515 125 R HA 0.739 5.079 4.340 -0.000 0.000 0.278 125 R C -0.901 175.388 176.300 -0.019 0.000 1.107 125 R CA 0.225 56.324 56.100 -0.002 0.000 0.945 125 R CB 1.204 31.518 30.300 0.023 0.000 1.219 125 R HN 1.675 nan 8.270 nan 0.000 0.434 126 A N 2.175 124.979 122.820 -0.027 0.000 2.306 126 A HA 0.819 5.139 4.320 -0.000 0.000 0.314 126 A C -0.248 177.263 177.584 -0.122 0.000 1.164 126 A CA -0.118 51.879 52.037 -0.067 0.000 0.822 126 A CB 1.260 20.216 19.000 -0.073 0.000 1.130 126 A HN 0.846 nan 8.150 nan 0.000 0.496 127 G N -0.436 108.239 108.800 -0.209 0.000 2.571 127 G HA2 0.778 4.738 3.960 -0.000 0.000 0.304 127 G HA3 0.778 4.738 3.960 -0.000 0.000 0.304 127 G C 0.050 174.846 174.900 -0.173 0.000 1.314 127 G CA 0.120 45.011 45.100 -0.349 0.000 0.975 127 G HN 2.235 nan 8.290 nan 0.000 0.485 128 G N -0.300 108.452 108.800 -0.079 0.000 2.500 128 G HA2 0.339 4.299 3.960 -0.000 0.000 0.209 128 G HA3 0.339 4.299 3.960 -0.000 0.000 0.209 128 G C 1.260 176.101 174.900 -0.097 0.000 1.283 128 G CA 0.679 45.737 45.100 -0.070 0.000 0.960 128 G HN 1.947 nan 8.290 nan 0.000 0.528 129 A N -0.522 122.205 122.820 -0.155 0.000 1.859 129 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 129 A C 2.791 180.145 177.584 -0.383 0.000 1.209 129 A CA 4.164 56.026 52.037 -0.292 0.000 0.639 129 A CB -1.078 17.608 19.000 -0.524 0.000 0.835 129 A HN 2.518 nan 8.150 nan 0.000 0.450 130 A N -1.032 121.523 122.820 -0.443 0.000 2.302 130 A HA 0.532 4.852 4.320 -0.000 0.000 0.219 130 A C 2.038 179.520 177.584 -0.170 0.000 1.243 130 A CA 1.166 53.031 52.037 -0.286 0.000 0.856 130 A CB -0.834 17.977 19.000 -0.315 0.000 0.893 130 A HN 1.115 nan 8.150 nan 0.000 0.491 131 A N 0.861 123.600 122.820 -0.135 0.000 1.927 131 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 131 A C 2.478 180.037 177.584 -0.042 0.000 1.185 131 A CA 2.398 54.386 52.037 -0.081 0.000 0.639 131 A CB -0.959 18.022 19.000 -0.031 0.000 0.820 131 A HN 1.100 nan 8.150 nan 0.000 0.451 132 S N -0.967 114.721 115.700 -0.020 0.000 2.447 132 S HA -0.004 4.466 4.470 -0.000 0.000 0.233 132 S C 1.522 176.121 174.600 -0.002 0.000 1.006 132 S CA 1.380 59.581 58.200 0.001 0.000 0.957 132 S CB -0.370 62.842 63.200 0.019 0.000 0.773 132 S HN 0.276 nan 8.310 nan 0.000 0.507 133 L N 0.295 121.505 121.223 -0.022 0.000 2.249 133 L HA 0.373 4.713 4.340 -0.000 0.000 0.207 133 L C 2.162 179.010 176.870 -0.037 0.000 1.090 133 L CA 0.956 55.778 54.840 -0.030 0.000 0.802 133 L CB -0.439 41.591 42.059 -0.047 0.000 0.947 133 L HN 0.271 nan 8.230 nan 0.000 0.453 134 I N -1.835 118.702 120.570 -0.055 0.000 2.494 134 I HA -0.138 4.032 4.170 -0.000 0.000 0.250 134 I C 2.250 178.409 176.117 0.070 0.000 1.112 134 I CA 0.535 61.829 61.300 -0.010 0.000 1.438 134 I CB -0.237 37.700 38.000 -0.105 0.000 1.111 134 I HN 0.123 nan 8.210 nan 0.000 0.431 135 M N 0.347 119.961 119.600 0.023 0.000 2.082 135 M HA -0.149 4.331 4.480 -0.000 0.000 0.258 135 M C -0.237 176.084 176.300 0.035 0.000 1.069 135 M CA 2.290 57.603 55.300 0.021 0.000 1.102 135 M CB -2.432 30.172 32.600 0.007 0.000 1.336 135 M HN 0.053 nan 8.290 nan 0.000 0.404 136 P HA -0.172 nan 4.420 nan 0.000 0.215 136 P C 1.657 179.014 177.300 0.094 0.000 1.153 136 P CA 1.083 64.217 63.100 0.057 0.000 0.853 136 P CB -0.359 31.377 31.700 0.060 0.000 0.788 137 F N 0.390 120.320 119.950 -0.033 0.000 2.069 137 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 137 F C 1.841 177.618 175.800 -0.037 0.000 1.113 137 F CA 1.536 59.518 58.000 -0.031 0.000 1.214 137 F CB -1.201 37.776 39.000 -0.038 0.000 0.978 137 F HN -0.257 nan 8.300 nan 0.000 0.474 138 L N 0.705 121.852 121.223 -0.126 0.000 2.079 138 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 138 L C 2.215 178.947 176.870 -0.231 0.000 1.081 138 L CA 1.773 56.462 54.840 -0.251 0.000 0.752 138 L CB -1.414 40.587 42.059 -0.097 0.000 0.896 138 L HN 0.162 nan 8.230 nan 0.000 0.433 139 D N -1.042 119.279 120.400 -0.132 0.000 2.149 139 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 139 D C 1.974 178.193 176.300 -0.136 0.000 0.990 139 D CA 1.193 55.124 54.000 -0.115 0.000 0.839 139 D CB -0.180 40.587 40.800 -0.056 0.000 0.948 139 D HN 0.493 nan 8.370 nan 0.000 0.460 140 N N -0.047 118.574 118.700 -0.132 0.000 2.173 140 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 140 N C 1.400 176.831 175.510 -0.131 0.000 1.025 140 N CA 0.621 53.617 53.050 -0.091 0.000 0.852 140 N CB 0.285 38.747 38.487 -0.042 0.000 0.998 140 N HN 0.026 nan 8.380 nan 0.000 0.427 141 Q N 0.093 119.690 119.800 -0.338 0.000 2.408 141 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 141 Q C 1.687 177.408 176.000 -0.465 0.000 0.919 141 Q CA 0.350 55.939 55.803 -0.357 0.000 0.932 141 Q CB 0.857 29.185 28.738 -0.683 0.000 1.058 141 Q HN 0.303 nan 8.270 nan 0.000 0.517 142 V N 0.603 120.187 119.914 -0.550 0.000 3.151 142 V HA 0.062 4.182 4.120 -0.000 0.000 0.241 142 V C 1.069 176.635 176.094 -0.880 0.000 1.173 142 V CA 0.650 62.553 62.300 -0.661 0.000 1.154 142 V CB 0.171 31.757 31.823 -0.394 0.000 0.898 142 V HN 0.245 nan 8.190 nan 0.000 0.473 143 N N -0.580 117.761 118.700 -0.597 0.000 2.203 143 N HA 0.147 4.887 4.740 -0.000 0.000 0.207 143 N C 0.800 176.136 175.510 -0.291 0.000 1.130 143 N CA 0.123 52.905 53.050 -0.446 0.000 0.861 143 N CB 0.758 39.117 38.487 -0.214 0.000 1.005 143 N HN 0.294 nan 8.380 nan 0.000 0.507 144 F N -0.036 119.836 119.950 -0.129 0.000 2.454 144 F HA -0.375 4.152 4.527 -0.000 0.000 0.636 144 F C 0.565 176.320 175.800 -0.074 0.000 0.602 144 F CA 1.398 59.336 58.000 -0.104 0.000 1.049 144 F CB -1.378 37.565 39.000 -0.095 0.000 1.471 144 F HN 0.110 nan 8.300 nan 0.000 0.254 145 Y N 0.740 121.102 120.300 0.104 0.000 2.429 145 Y HA 0.616 5.166 4.550 -0.000 0.000 0.342 145 Y C 0.020 175.979 175.900 0.098 0.000 1.004 145 Y CA -1.384 56.758 58.100 0.071 0.000 1.075 145 Y CB 1.043 39.523 38.460 0.032 0.000 1.214 145 Y HN 0.111 nan 8.280 nan 0.000 0.455 146 L N 3.854 125.165 121.223 0.146 0.000 2.452 146 L HA 0.305 4.645 4.340 -0.000 0.000 0.267 146 L C 0.584 177.717 176.870 0.438 0.000 1.188 146 L CA -0.429 54.556 54.840 0.241 0.000 0.821 146 L CB 0.351 42.469 42.059 0.098 0.000 1.102 146 L HN 0.676 nan 8.230 nan 0.000 0.470 147 S N 0.723 116.569 115.700 0.243 0.000 2.669 147 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 147 S C 0.831 175.386 174.600 -0.076 0.000 1.225 147 S CA -0.598 57.660 58.200 0.097 0.000 0.991 147 S CB 1.763 64.964 63.200 0.001 0.000 0.987 147 S HN 0.464 nan 8.310 nan 0.000 0.552 148 V N 1.022 120.519 119.914 -0.696 0.000 2.490 148 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 148 V C 2.136 178.094 176.094 -0.228 0.000 1.061 148 V CA 2.392 64.178 62.300 -0.855 0.000 1.064 148 V CB -1.155 30.047 31.823 -1.035 0.000 0.670 148 V HN 0.930 nan 8.190 nan 0.000 0.461 149 E N -0.012 120.096 120.200 -0.153 0.000 2.072 149 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 149 E C 2.149 178.743 176.600 -0.010 0.000 0.985 149 E CA 1.348 57.712 56.400 -0.059 0.000 0.801 149 E CB -0.259 29.413 29.700 -0.046 0.000 0.750 149 E HN 0.638 nan 8.360 nan 0.000 0.452 150 E N 0.275 120.484 120.200 0.014 0.000 2.106 150 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 150 E C 1.862 178.501 176.600 0.065 0.000 0.984 150 E CA 0.586 57.011 56.400 0.042 0.000 0.806 150 E CB -0.108 29.625 29.700 0.056 0.000 0.750 150 E HN 0.077 nan 8.360 nan 0.000 0.458 151 V N 1.026 121.010 119.914 0.117 0.000 2.295 151 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 151 V C 2.340 178.501 176.094 0.112 0.000 1.049 151 V CA 1.560 63.957 62.300 0.161 0.000 1.024 151 V CB -0.428 31.601 31.823 0.345 0.000 0.648 151 V HN 0.349 nan 8.190 nan 0.000 0.447 152 I N -0.114 120.502 120.570 0.077 0.000 2.264 152 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 152 I C 2.458 178.570 176.117 -0.009 0.000 1.111 152 I CA 1.797 63.117 61.300 0.032 0.000 1.382 152 I CB -0.916 37.087 38.000 0.005 0.000 1.060 152 I HN 0.405 nan 8.210 nan 0.000 0.418 153 K N 0.766 121.167 120.400 0.002 0.000 2.026 153 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 153 K C 2.189 178.825 176.600 0.059 0.000 1.048 153 K CA 1.130 57.417 56.287 -0.001 0.000 0.929 153 K CB -0.181 32.328 32.500 0.015 0.000 0.713 153 K HN 0.273 nan 8.250 nan 0.000 0.439 154 L N 0.697 121.980 121.223 0.100 0.000 2.046 154 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 154 L C 2.389 179.400 176.870 0.235 0.000 1.077 154 L CA 0.914 55.867 54.840 0.188 0.000 0.747 154 L CB -0.525 41.585 42.059 0.086 0.000 0.896 154 L HN 0.009 nan 8.230 nan 0.000 0.432 155 V N -0.073 119.942 119.914 0.169 0.000 2.287 155 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 155 V C 2.622 178.860 176.094 0.240 0.000 1.053 155 V CA 1.838 64.273 62.300 0.224 0.000 1.027 155 V CB -0.617 31.291 31.823 0.142 0.000 0.646 155 V HN 0.423 nan 8.190 nan 0.000 0.447 156 R N -0.216 120.318 120.500 0.056 0.000 2.096 156 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 156 R C 2.050 178.372 176.300 0.037 0.000 1.127 156 R CA 1.681 57.763 56.100 -0.030 0.000 0.968 156 R CB -0.419 29.741 30.300 -0.235 0.000 0.861 156 R HN 0.503 nan 8.270 nan 0.000 0.440 157 D N -0.092 120.336 120.400 0.047 0.000 2.149 157 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 157 D C 1.867 178.112 176.300 -0.093 0.000 0.972 157 D CA 1.030 55.021 54.000 -0.014 0.000 0.835 157 D CB -0.098 40.718 40.800 0.027 0.000 0.966 157 D HN -0.011 nan 8.370 nan 0.000 0.476 158 S N -0.222 115.490 115.700 0.020 0.000 2.368 158 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 158 S C 1.699 176.205 174.600 -0.157 0.000 1.030 158 S CA 0.759 58.908 58.200 -0.085 0.000 0.999 158 S CB -0.222 63.035 63.200 0.096 0.000 0.844 158 S HN 0.208 nan 8.310 nan 0.000 0.459 159 F N 1.760 121.671 119.950 -0.066 0.000 2.234 159 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 159 F C 2.886 178.646 175.800 -0.066 0.000 1.089 159 F CA 1.336 59.300 58.000 -0.059 0.000 1.343 159 F CB -1.074 37.897 39.000 -0.047 0.000 1.040 159 F HN 0.246 nan 8.300 nan 0.000 0.498 160 T N -3.585 111.021 114.554 0.087 0.000 2.867 160 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 160 T C 2.169 176.851 174.700 -0.031 0.000 1.057 160 T CA 1.480 63.592 62.100 0.020 0.000 1.136 160 T CB -0.673 68.187 68.868 -0.013 0.000 0.874 160 T HN 0.092 nan 8.240 nan 0.000 0.466 161 S N 1.611 117.255 115.700 -0.093 0.000 2.355 161 S HA 0.165 4.635 4.470 -0.000 0.000 0.222 161 S C 2.641 177.180 174.600 -0.101 0.000 1.031 161 S CA 0.911 59.031 58.200 -0.134 0.000 0.993 161 S CB -0.808 62.239 63.200 -0.255 0.000 0.859 161 S HN 0.738 nan 8.310 nan 0.000 0.453 162 A N 0.980 123.723 122.820 -0.127 0.000 1.933 162 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 162 A C 2.235 179.814 177.584 -0.009 0.000 1.175 162 A CA 2.040 54.015 52.037 -0.103 0.000 0.628 162 A CB -1.237 17.622 19.000 -0.236 0.000 0.814 162 A HN 0.493 nan 8.150 nan 0.000 0.444 163 T N -0.029 114.531 114.554 0.010 0.000 2.915 163 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 163 T C 1.685 176.410 174.700 0.041 0.000 1.071 163 T CA 1.365 63.496 62.100 0.053 0.000 1.132 163 T CB -0.146 68.761 68.868 0.065 0.000 0.878 163 T HN 0.485 nan 8.240 nan 0.000 0.479 164 E N 0.888 121.096 120.200 0.012 0.000 2.158 164 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 164 E C 2.149 178.753 176.600 0.008 0.000 0.982 164 E CA 0.712 57.114 56.400 0.004 0.000 0.823 164 E CB 0.071 29.761 29.700 -0.018 0.000 0.766 164 E HN 0.275 nan 8.360 nan 0.000 0.468 165 R N -0.385 120.124 120.500 0.014 0.000 2.365 165 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 165 R C 0.143 176.464 176.300 0.035 0.000 0.899 165 R CA 0.049 56.157 56.100 0.014 0.000 1.059 165 R CB 0.127 30.427 30.300 0.001 0.000 1.086 165 R HN 0.164 nan 8.270 nan 0.000 0.522 166 H N 0.638 119.703 119.070 -0.008 0.000 2.589 166 H HA 0.206 4.762 4.556 -0.000 0.000 0.335 166 H C 1.538 176.884 175.328 0.030 0.000 1.019 166 H CA -0.343 55.709 56.048 0.007 0.000 1.213 166 H CB 1.093 30.849 29.762 -0.010 0.000 1.472 166 H HN -0.020 nan 8.280 nan 0.000 0.508 167 I N 0.971 121.547 120.570 0.009 0.000 2.916 167 I HA -0.129 4.041 4.170 -0.000 0.000 0.267 167 I C 0.685 176.930 176.117 0.214 0.000 1.263 167 I CA 1.098 62.462 61.300 0.108 0.000 1.471 167 I CB 0.017 38.067 38.000 0.084 0.000 1.089 167 I HN 0.597 nan 8.210 nan 0.000 0.468 168 Q N 0.989 121.038 119.800 0.415 0.000 2.356 168 Q HA 0.268 4.608 4.340 -0.000 0.000 0.205 168 Q C 0.193 176.297 176.000 0.174 0.000 0.901 168 Q CA 0.045 56.018 55.803 0.283 0.000 0.938 168 Q CB 1.009 29.920 28.738 0.287 0.000 1.081 168 Q HN 0.409 nan 8.270 nan 0.000 0.517 169 V N 0.768 120.787 119.914 0.174 0.000 2.407 169 V HA 0.726 4.846 4.120 -0.000 0.000 0.278 169 V C 0.449 176.619 176.094 0.126 0.000 1.037 169 V CA -0.026 62.340 62.300 0.110 0.000 0.900 169 V CB 1.071 32.923 31.823 0.047 0.000 0.983 169 V HN 0.407 nan 8.190 nan 0.000 0.459 170 G N 2.627 111.507 108.800 0.132 0.000 2.344 170 G HA2 0.423 4.383 3.960 -0.000 0.000 0.282 170 G HA3 0.423 4.383 3.960 -0.000 0.000 0.282 170 G C -0.632 174.339 174.900 0.117 0.000 1.281 170 G CA 0.281 45.451 45.100 0.117 0.000 0.877 170 G HN 0.492 nan 8.290 nan 0.000 0.494 171 D N -1.359 119.105 120.400 0.107 0.000 4.018 171 D HA -0.159 4.481 4.640 -0.000 0.000 0.207 171 D C 0.872 177.258 176.300 0.143 0.000 1.219 171 D CA 3.458 57.535 54.000 0.129 0.000 2.366 171 D CB -1.388 39.504 40.800 0.154 0.000 1.202 171 D HN 1.906 nan 8.370 nan 0.000 0.414 172 G N -0.408 108.478 108.800 0.142 0.000 2.673 172 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 172 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 172 G C -2.139 172.739 174.900 -0.036 0.000 1.450 172 G CA -0.282 44.852 45.100 0.056 0.000 0.837 172 G HN 0.308 nan 8.290 nan 0.000 0.505 173 L N 0.185 121.221 121.223 -0.311 0.000 2.376 173 L HA 0.815 5.155 4.340 -0.000 0.000 0.275 173 L C -0.502 176.258 176.870 -0.184 0.000 0.987 173 L CA -0.716 53.943 54.840 -0.302 0.000 0.828 173 L CB 1.934 43.757 42.059 -0.393 0.000 1.249 173 L HN 0.632 nan 8.230 nan 0.000 0.409 174 E N 4.451 124.633 120.200 -0.030 0.000 2.165 174 E HA 0.594 4.944 4.350 -0.000 0.000 0.266 174 E C -1.442 175.154 176.600 -0.007 0.000 0.889 174 E CA -0.651 55.822 56.400 0.122 0.000 0.756 174 E CB 1.158 31.001 29.700 0.239 0.000 1.131 174 E HN 0.616 nan 8.360 nan 0.000 0.411 175 I N 4.015 124.605 120.570 0.033 0.000 2.493 175 I HA 0.313 4.483 4.170 -0.000 0.000 0.298 175 I C -0.932 175.213 176.117 0.046 0.000 0.998 175 I CA -0.716 60.598 61.300 0.023 0.000 1.137 175 I CB 1.378 39.414 38.000 0.059 0.000 1.310 175 I HN 0.460 nan 8.210 nan 0.000 0.445 176 L N 6.618 127.865 121.223 0.040 0.000 2.349 176 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 176 L C -0.786 176.129 176.870 0.074 0.000 0.996 176 L CA -0.140 54.730 54.840 0.050 0.000 0.825 176 L CB 1.272 43.351 42.059 0.034 0.000 1.243 176 L HN 0.358 nan 8.230 nan 0.000 0.412 177 I N 4.015 124.635 120.570 0.084 0.000 2.359 177 I HA 0.503 4.673 4.170 -0.000 0.000 0.294 177 I C -0.335 175.847 176.117 0.108 0.000 0.987 177 I CA -0.535 60.834 61.300 0.115 0.000 1.225 177 I CB 1.784 39.846 38.000 0.103 0.000 1.366 177 I HN 0.110 nan 8.210 nan 0.000 0.466 178 V N 5.130 125.126 119.914 0.135 0.000 2.448 178 V HA 0.732 4.852 4.120 -0.000 0.000 0.295 178 V C 0.125 176.303 176.094 0.140 0.000 1.025 178 V CA -0.344 62.025 62.300 0.114 0.000 0.859 178 V CB 1.611 33.491 31.823 0.095 0.000 0.988 178 V HN 0.960 nan 8.190 nan 0.000 0.431 179 T N 1.394 116.014 114.554 0.109 0.000 2.804 179 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 179 T C -0.264 174.481 174.700 0.075 0.000 1.099 179 T CA -1.061 61.104 62.100 0.109 0.000 1.011 179 T CB 1.831 70.754 68.868 0.092 0.000 1.291 179 T HN 0.690 nan 8.240 nan 0.000 0.523 183 G N 0.336 109.161 108.800 0.041 0.000 2.306 183 G HA2 0.025 3.985 3.960 -0.000 0.000 0.262 183 G HA3 0.025 3.985 3.960 -0.000 0.000 0.262 183 G C -1.444 173.487 174.900 0.051 0.000 1.263 183 G CA -0.320 44.805 45.100 0.042 0.000 1.088 183 G HN 0.160 nan 8.290 nan 0.000 0.489 184 V N 1.298 121.241 119.914 0.048 0.000 2.384 184 V HA 0.748 4.868 4.120 -0.000 0.000 0.287 184 V C 0.568 176.689 176.094 0.045 0.000 1.020 184 V CA -0.401 61.931 62.300 0.053 0.000 0.850 184 V CB 1.352 33.209 31.823 0.057 0.000 0.987 184 V HN 0.911 nan 8.190 nan 0.000 0.436 185 R N 3.886 124.415 120.500 0.047 0.000 2.778 185 R HA 0.707 5.047 4.340 -0.000 0.000 0.277 185 R C -0.977 175.348 176.300 0.042 0.000 0.977 185 R CA -0.836 55.287 56.100 0.038 0.000 0.950 185 R CB 1.815 32.134 30.300 0.033 0.000 1.165 185 R HN 0.671 nan 8.270 nan 0.000 0.474 186 K N 1.566 121.987 120.400 0.035 0.000 2.371 186 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 186 K C -1.226 175.394 176.600 0.032 0.000 0.934 186 K CA -0.679 55.632 56.287 0.040 0.000 0.798 186 K CB 2.388 34.911 32.500 0.039 0.000 1.204 186 K HN 0.515 nan 8.250 nan 0.000 0.427 187 E N 1.653 121.880 120.200 0.046 0.000 2.317 187 E HA 0.424 4.774 4.350 -0.000 0.000 0.270 187 E C -1.630 174.965 176.600 -0.010 0.000 0.885 187 E CA -0.880 55.516 56.400 -0.006 0.000 0.760 187 E CB 2.184 31.931 29.700 0.079 0.000 1.227 187 E HN 0.306 nan 8.360 nan 0.000 0.434 188 F N 2.219 121.910 119.950 -0.431 0.000 2.569 188 F HA 0.500 5.027 4.527 -0.000 0.000 0.312 188 F C -1.882 173.487 175.800 -0.719 0.000 1.109 188 F CA -0.485 57.287 58.000 -0.379 0.000 0.919 188 F CB 1.137 39.999 39.000 -0.229 0.000 1.211 188 F HN 0.382 nan 8.300 nan 0.000 0.446 189 Y N 3.142 122.825 120.300 -1.029 0.000 2.492 189 Y HA 0.391 4.941 4.550 -0.000 0.000 0.346 189 Y C -0.263 175.062 175.900 -0.958 0.000 0.997 189 Y CA -1.158 56.505 58.100 -0.728 0.000 1.025 189 Y CB 1.626 39.865 38.460 -0.367 0.000 1.263 189 Y HN 0.460 nan 8.280 nan 0.000 0.454 190 E N 3.004 122.987 120.200 -0.362 0.000 2.373 190 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 190 E C -0.931 175.613 176.600 -0.093 0.000 1.073 190 E CA -0.250 56.035 56.400 -0.191 0.000 0.894 190 E CB 1.349 31.040 29.700 -0.014 0.000 1.008 190 E HN 0.497 nan 8.360 nan 0.000 0.420 191 L N 1.193 122.397 121.223 -0.031 0.000 2.350 191 L HA 0.371 4.711 4.340 -0.000 0.000 0.260 191 L C 0.059 176.952 176.870 0.039 0.000 1.015 191 L CA -1.084 53.763 54.840 0.012 0.000 0.821 191 L CB 1.848 43.930 42.059 0.038 0.000 1.370 191 L HN 0.281 nan 8.230 nan 0.000 0.416 192 K N 0.748 121.173 120.400 0.041 0.000 2.489 192 K HA 0.024 4.344 4.320 -0.000 0.000 0.278 192 K C 0.311 176.945 176.600 0.058 0.000 1.000 192 K CA 0.333 56.646 56.287 0.043 0.000 1.012 192 K CB 0.548 33.070 32.500 0.036 0.000 0.903 192 K HN 0.428 nan 8.250 nan 0.000 0.485 193 R N 1.570 122.104 120.500 0.056 0.000 2.388 193 R HA -0.012 4.328 4.340 -0.000 0.000 0.247 193 R C 0.099 176.435 176.300 0.059 0.000 0.931 193 R CA -0.048 56.091 56.100 0.065 0.000 1.082 193 R CB -0.092 30.247 30.300 0.064 0.000 1.135 193 R HN 0.674 nan 8.270 nan 0.000 0.525 194 D N 0.000 120.431 120.400 0.051 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.027 54.000 0.045 0.000 0.868 194 D CB 0.000 40.819 40.800 0.032 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683