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 2h6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.712 174.900 -0.314 0.000 0.946 1 G CA 0.000 44.993 45.100 -0.177 0.000 0.502 2 S N 1.251 116.751 115.700 -0.333 0.000 2.586 2 S HA 0.761 5.245 4.470 0.023 0.000 0.274 2 S C -0.564 173.748 174.600 -0.479 0.000 1.281 2 S CA -0.391 57.643 58.200 -0.278 0.000 1.035 2 S CB 1.406 64.529 63.200 -0.129 0.000 0.962 2 S HN 0.473 nan 8.310 nan 0.000 0.512 3 H N 0.343 119.427 119.070 0.022 0.000 2.865 3 H HA 0.727 5.298 4.556 0.024 0.000 0.372 3 H C -0.586 174.776 175.328 0.056 0.000 1.173 3 H CA -0.601 55.470 56.048 0.039 0.000 1.147 3 H CB 2.087 31.868 29.762 0.032 0.000 1.805 3 H HN 0.908 nan 8.280 nan 0.000 0.553 4 S N 1.118 116.949 115.700 0.219 0.000 2.556 4 S HA 0.585 5.069 4.470 0.023 0.000 0.271 4 S C -0.754 173.962 174.600 0.194 0.000 1.135 4 S CA -0.976 57.324 58.200 0.167 0.000 0.858 4 S CB 2.699 65.967 63.200 0.113 0.000 1.114 4 S HN 0.588 nan 8.310 nan 0.000 0.468 5 M N 2.248 121.957 119.600 0.181 0.000 2.383 5 M HA 0.641 5.135 4.480 0.023 0.000 0.325 5 M C -1.418 174.943 176.300 0.100 0.000 1.092 5 M CA -0.397 55.028 55.300 0.209 0.000 0.961 5 M CB 1.411 34.176 32.600 0.274 0.000 1.672 5 M HN 0.745 nan 8.290 nan 0.000 0.438 6 R N 3.646 124.151 120.500 0.008 0.000 2.621 6 R HA 0.423 4.777 4.340 0.023 0.000 0.284 6 R C -2.074 173.900 176.300 -0.543 0.000 0.998 6 R CA -0.550 55.363 56.100 -0.311 0.000 0.895 6 R CB 1.843 31.880 30.300 -0.438 0.000 1.195 6 R HN 0.717 nan 8.270 nan 0.000 0.450 7 Y N 1.572 121.441 120.300 -0.719 0.000 2.360 7 Y HA 0.473 5.036 4.550 0.022 0.000 0.337 7 Y C -0.144 175.270 175.900 -0.809 0.000 1.039 7 Y CA -0.498 57.229 58.100 -0.622 0.000 1.109 7 Y CB 1.462 39.490 38.460 -0.719 0.000 1.201 7 Y HN 0.366 nan 8.280 nan 0.000 0.458 8 F N 3.137 123.122 119.950 0.058 0.000 2.460 8 F HA 0.401 4.942 4.527 0.022 0.000 0.341 8 F C -1.092 174.824 175.800 0.193 0.000 1.130 8 F CA -1.157 56.877 58.000 0.056 0.000 0.962 8 F CB 0.695 39.724 39.000 0.049 0.000 1.171 8 F HN 0.296 nan 8.300 nan 0.000 0.436 9 Y N 1.177 121.555 120.300 0.130 0.000 2.342 9 Y HA 0.597 5.161 4.550 0.023 0.000 0.334 9 Y C 0.250 176.061 175.900 -0.148 0.000 1.067 9 Y CA -1.882 56.139 58.100 -0.131 0.000 1.128 9 Y CB 1.869 40.298 38.460 -0.051 0.000 1.200 9 Y HN 0.388 nan 8.280 nan 0.000 0.464 10 T N 2.454 116.887 114.554 -0.202 0.000 2.881 10 T HA 0.747 5.111 4.350 0.023 0.000 0.291 10 T C -0.762 173.834 174.700 -0.173 0.000 0.990 10 T CA -0.720 61.316 62.100 -0.108 0.000 0.976 10 T CB 1.269 70.097 68.868 -0.067 0.000 0.970 10 T HN 0.683 nan 8.240 nan 0.000 0.438 11 A N 4.693 127.530 122.820 0.028 0.000 2.319 11 A HA 0.843 5.177 4.320 0.023 0.000 0.310 11 A C -0.174 177.501 177.584 0.152 0.000 1.152 11 A CA -0.969 51.160 52.037 0.152 0.000 0.783 11 A CB 0.627 19.840 19.000 0.355 0.000 1.184 11 A HN 0.926 nan 8.150 nan 0.000 0.474 12 M N 2.233 121.901 119.600 0.114 0.000 2.197 12 M HA 0.592 5.086 4.480 0.023 0.000 0.301 12 M C -0.302 176.051 176.300 0.089 0.000 0.987 12 M CA -0.465 54.886 55.300 0.086 0.000 0.921 12 M CB 1.724 34.344 32.600 0.033 0.000 1.569 12 M HN 0.591 nan 8.290 nan 0.000 0.431 13 S N 3.502 119.264 115.700 0.103 0.000 2.592 13 S HA 0.656 5.140 4.470 0.023 0.000 0.271 13 S C -0.035 174.591 174.600 0.043 0.000 1.326 13 S CA -0.773 57.482 58.200 0.091 0.000 1.024 13 S CB 0.731 64.011 63.200 0.134 0.000 0.921 13 S HN 0.994 nan 8.310 nan 0.000 0.527 14 R N -0.504 120.018 120.500 0.036 0.000 2.837 14 R HA 0.341 4.694 4.340 0.023 0.000 0.245 14 R C -3.433 172.876 176.300 0.015 0.000 1.712 14 R CA -1.488 54.620 56.100 0.012 0.000 1.539 14 R CB -0.287 30.018 30.300 0.008 0.000 1.490 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA 0.004 nan 4.420 nan 0.000 0.260 15 P C 0.964 178.271 177.300 0.011 0.000 1.172 15 P CA 1.828 64.941 63.100 0.021 0.000 0.760 15 P CB 0.823 32.537 31.700 0.023 0.000 0.773 16 G N 3.301 112.108 108.800 0.012 0.000 2.176 16 G HA2 -0.297 3.677 3.960 0.023 0.000 0.253 16 G HA3 -0.297 3.677 3.960 0.023 0.000 0.253 16 G C 0.602 175.505 174.900 0.005 0.000 0.979 16 G CA -0.262 44.843 45.100 0.008 0.000 0.641 16 G HN 0.580 nan 8.290 nan 0.000 0.530 17 R N 0.056 120.560 120.500 0.007 0.000 2.727 17 R HA 0.499 4.853 4.340 0.023 0.000 0.410 17 R C 1.001 177.307 176.300 0.009 0.000 1.101 17 R CA 0.344 56.447 56.100 0.005 0.000 1.045 17 R CB 0.645 30.945 30.300 -0.000 0.000 1.380 17 R HN 1.488 nan 8.270 nan 0.000 0.587 18 G N 1.079 109.887 108.800 0.013 0.000 2.660 18 G HA2 -0.204 3.769 3.960 0.023 0.000 0.247 18 G HA3 -0.204 3.769 3.960 0.023 0.000 0.247 18 G C -0.733 174.183 174.900 0.028 0.000 1.328 18 G CA -0.906 44.205 45.100 0.018 0.000 0.884 18 G HN 0.127 nan 8.290 nan 0.000 0.531 19 E N 0.857 121.077 120.200 0.034 0.000 2.374 19 E HA 0.398 4.761 4.350 0.023 0.000 0.260 19 E C -1.973 174.663 176.600 0.061 0.000 1.101 19 E CA -1.272 55.157 56.400 0.047 0.000 0.907 19 E CB 0.273 30.002 29.700 0.048 0.000 1.014 19 E HN 0.264 nan 8.360 nan 0.000 0.427 20 P HA -0.010 nan 4.420 nan 0.000 0.265 20 P C -0.143 177.229 177.300 0.119 0.000 1.193 20 P CA 0.382 63.544 63.100 0.102 0.000 0.765 20 P CB 0.413 32.193 31.700 0.134 0.000 0.823 21 R N 3.404 123.965 120.500 0.101 0.000 2.390 21 R HA 0.366 4.719 4.340 0.023 0.000 0.291 21 R C -1.129 175.264 176.300 0.156 0.000 1.070 21 R CA -0.434 55.726 56.100 0.100 0.000 1.014 21 R CB 0.100 30.422 30.300 0.036 0.000 1.007 21 R HN 0.369 nan 8.270 nan 0.000 0.466 22 F N 6.144 126.112 119.950 0.029 0.000 2.449 22 F HA 0.491 5.031 4.527 0.022 0.000 0.342 22 F C -1.058 174.752 175.800 0.017 0.000 1.127 22 F CA -0.739 57.266 58.000 0.007 0.000 0.975 22 F CB 0.894 39.910 39.000 0.026 0.000 1.146 22 F HN 0.355 nan 8.300 nan 0.000 0.444 23 I N 5.683 125.841 120.570 -0.686 0.000 2.465 23 I HA 0.672 4.856 4.170 0.023 0.000 0.291 23 I C -0.726 174.907 176.117 -0.807 0.000 1.014 23 I CA -0.881 60.105 61.300 -0.524 0.000 1.093 23 I CB 1.900 39.739 38.000 -0.268 0.000 1.267 23 I HN 0.738 nan 8.210 nan 0.000 0.431 24 A N 6.262 128.744 122.820 -0.564 0.000 2.356 24 A HA 0.870 5.204 4.320 0.023 0.000 0.310 24 A C -0.789 176.686 177.584 -0.183 0.000 1.075 24 A CA -0.564 51.226 52.037 -0.411 0.000 0.746 24 A CB 1.627 20.124 19.000 -0.838 0.000 1.221 24 A HN 0.578 nan 8.150 nan 0.000 0.443 25 V N -0.403 119.548 119.914 0.062 0.000 2.914 25 V HA 1.007 5.141 4.120 0.023 0.000 0.314 25 V C 0.074 176.250 176.094 0.137 0.000 1.084 25 V CA -0.183 62.153 62.300 0.060 0.000 0.963 25 V CB 1.599 33.483 31.823 0.101 0.000 1.025 25 V HN 1.491 nan 8.190 nan 0.000 0.432 26 G N 1.466 110.128 108.800 -0.230 0.000 2.513 26 G HA2 0.700 4.674 3.960 0.023 0.000 0.317 26 G HA3 0.700 4.674 3.960 0.023 0.000 0.317 26 G C -2.037 172.581 174.900 -0.470 0.000 1.277 26 G CA -0.610 44.104 45.100 -0.643 0.000 0.955 26 G HN 0.677 nan 8.290 nan 0.000 0.484 27 Y N 0.481 120.794 120.300 0.022 0.000 2.462 27 Y HA 0.533 5.098 4.550 0.025 0.000 0.346 27 Y C -0.137 176.072 175.900 0.514 0.000 0.976 27 Y CA -0.758 57.568 58.100 0.376 0.000 1.044 27 Y CB 2.969 41.645 38.460 0.361 0.000 1.230 27 Y HN 0.368 nan 8.280 nan 0.000 0.455 28 V N 4.548 124.863 119.914 0.668 0.000 2.378 28 V HA 0.283 4.416 4.120 0.023 0.000 0.288 28 V C -0.290 176.071 176.094 0.445 0.000 1.016 28 V CA -0.768 61.791 62.300 0.432 0.000 0.840 28 V CB 0.744 32.709 31.823 0.236 0.000 0.994 28 V HN 0.987 nan 8.190 nan 0.000 0.431 29 D N 3.406 124.026 120.400 0.367 0.000 3.771 29 D HA -0.242 4.412 4.640 0.023 0.000 0.145 29 D C 0.527 177.054 176.300 0.378 0.000 0.892 29 D CA 1.781 55.971 54.000 0.316 0.000 1.080 29 D CB -0.319 40.678 40.800 0.328 0.000 0.498 29 D HN 0.685 nan 8.370 nan 0.000 0.499 30 D N 0.782 121.428 120.400 0.410 0.000 2.395 30 D HA 0.143 4.796 4.640 0.023 0.000 0.226 30 D C -0.261 176.504 176.300 0.775 0.000 1.146 30 D CA 0.430 54.738 54.000 0.514 0.000 0.830 30 D CB 0.133 41.125 40.800 0.320 0.000 0.958 30 D HN 0.056 nan 8.370 nan 0.000 0.501 31 T N 0.984 115.971 114.554 0.721 0.000 2.809 31 T HA 0.151 4.514 4.350 0.023 0.000 0.296 31 T C 0.032 174.906 174.700 0.291 0.000 1.015 31 T CA -0.544 61.868 62.100 0.521 0.000 0.954 31 T CB 2.314 71.489 68.868 0.511 0.000 0.950 31 T HN -0.030 nan 8.240 nan 0.000 0.450 32 Q N 2.637 122.312 119.800 -0.208 0.000 2.332 32 Q HA 0.270 4.624 4.340 0.023 0.000 0.263 32 Q C -0.103 175.777 176.000 -0.199 0.000 0.979 32 Q CA 0.004 55.378 55.803 -0.714 0.000 0.885 32 Q CB 0.360 28.559 28.738 -0.898 0.000 1.218 32 Q HN 0.854 nan 8.270 nan 0.000 0.405 33 F N 2.093 121.845 119.950 -0.331 0.000 2.819 33 F HA 0.300 4.840 4.527 0.021 0.000 0.325 33 F C -0.373 175.306 175.800 -0.201 0.000 1.041 33 F CA -0.476 57.297 58.000 -0.378 0.000 1.184 33 F CB 0.456 39.102 39.000 -0.590 0.000 1.019 33 F HN 0.192 nan 8.300 nan 0.000 0.590 34 V N 0.621 120.159 119.914 -0.627 0.000 3.078 34 V HA 0.826 4.960 4.120 0.023 0.000 0.311 34 V C -0.833 175.151 176.094 -0.184 0.000 1.138 34 V CA -1.194 60.960 62.300 -0.243 0.000 1.007 34 V CB 1.902 33.656 31.823 -0.115 0.000 1.045 34 V HN 0.557 nan 8.190 nan 0.000 0.432 35 R N 1.863 122.342 120.500 -0.035 0.000 2.774 35 R HA 0.855 5.209 4.340 0.023 0.000 0.272 35 R C -2.192 174.125 176.300 0.028 0.000 1.000 35 R CA -0.667 55.397 56.100 -0.061 0.000 0.906 35 R CB 2.301 32.548 30.300 -0.089 0.000 1.227 35 R HN 0.856 nan 8.270 nan 0.000 0.468 36 F N 1.259 121.061 119.950 -0.248 0.000 2.596 36 F HA 0.444 4.984 4.527 0.021 0.000 0.311 36 F C -1.816 173.878 175.800 -0.176 0.000 1.116 36 F CA -0.570 57.312 58.000 -0.198 0.000 0.957 36 F CB 2.484 41.279 39.000 -0.341 0.000 1.250 36 F HN 0.708 nan 8.300 nan 0.000 0.444 37 D N 2.468 122.423 120.400 -0.742 0.000 2.686 37 D HA 0.195 4.849 4.640 0.023 0.000 0.249 37 D C 0.405 176.329 176.300 -0.625 0.000 1.260 37 D CA 0.009 53.721 54.000 -0.480 0.000 0.910 37 D CB 2.170 42.800 40.800 -0.284 0.000 1.323 37 D HN 0.523 nan 8.370 nan 0.000 0.561 38 S N 2.255 117.791 115.700 -0.273 0.000 2.474 38 S HA -0.130 4.354 4.470 0.023 0.000 0.235 38 S C 1.025 175.572 174.600 -0.089 0.000 0.997 38 S CA 0.719 58.866 58.200 -0.088 0.000 0.949 38 S CB 0.153 63.470 63.200 0.197 0.000 0.766 38 S HN 0.352 nan 8.310 nan 0.000 0.517 39 D N 2.068 122.404 120.400 -0.105 0.000 2.347 39 D HA 0.378 5.032 4.640 0.023 0.000 0.213 39 D C 0.908 177.148 176.300 -0.100 0.000 0.985 39 D CA 0.534 54.488 54.000 -0.077 0.000 0.879 39 D CB -0.127 40.636 40.800 -0.061 0.000 0.919 39 D HN 0.602 nan 8.370 nan 0.000 0.526 40 A N 0.399 123.125 122.820 -0.157 0.000 2.466 40 A HA 0.392 4.726 4.320 0.023 0.000 0.238 40 A C 1.702 179.223 177.584 -0.104 0.000 1.074 40 A CA 0.459 52.409 52.037 -0.145 0.000 0.774 40 A CB 0.429 19.308 19.000 -0.203 0.000 1.015 40 A HN 0.157 nan 8.150 nan 0.000 0.498 41 A N 1.589 124.361 122.820 -0.079 0.000 1.892 41 A HA 0.027 4.361 4.320 0.023 0.000 0.218 41 A C 1.257 178.812 177.584 -0.049 0.000 1.188 41 A CA 2.061 54.065 52.037 -0.055 0.000 0.631 41 A CB -0.409 18.562 19.000 -0.047 0.000 0.822 41 A HN 0.977 nan 8.150 nan 0.000 0.447 42 S N 0.871 116.536 115.700 -0.058 0.000 2.542 42 S HA 0.467 4.951 4.470 0.023 0.000 0.245 42 S C -2.931 171.631 174.600 -0.063 0.000 1.325 42 S CA -1.023 57.153 58.200 -0.041 0.000 1.176 42 S CB 1.180 64.364 63.200 -0.025 0.000 1.045 42 S HN 0.168 nan 8.310 nan 0.000 0.481 43 P HA 0.192 nan 4.420 nan 0.000 0.265 43 P C -0.230 177.081 177.300 0.017 0.000 1.222 43 P CA 0.039 63.016 63.100 -0.205 0.000 0.767 43 P CB 0.226 31.820 31.700 -0.178 0.000 0.801 44 R N 0.341 120.845 120.500 0.005 0.000 2.663 44 R HA 0.519 4.872 4.340 0.023 0.000 0.267 44 R C -1.285 175.235 176.300 0.367 0.000 1.038 44 R CA -0.851 55.414 56.100 0.275 0.000 0.886 44 R CB 0.146 30.527 30.300 0.135 0.000 1.249 44 R HN 0.093 nan 8.270 nan 0.000 0.463 45 T N 1.996 116.873 114.554 0.539 0.000 2.834 45 T HA 0.141 4.505 4.350 0.023 0.000 0.298 45 T C -0.444 174.464 174.700 0.346 0.000 0.966 45 T CA -0.017 62.417 62.100 0.558 0.000 1.141 45 T CB 0.479 69.757 68.868 0.683 0.000 0.905 45 T HN 0.419 nan 8.240 nan 0.000 0.535 46 E N 3.953 124.281 120.200 0.213 0.000 2.212 46 E HA 0.336 4.700 4.350 0.023 0.000 0.268 46 E C -2.458 174.167 176.600 0.041 0.000 0.902 46 E CA -2.544 53.845 56.400 -0.018 0.000 0.779 46 E CB 1.676 31.336 29.700 -0.067 0.000 1.172 46 E HN 0.357 nan 8.360 nan 0.000 0.409 47 P HA 0.093 nan 4.420 nan 0.000 0.271 47 P C -0.224 177.040 177.300 -0.060 0.000 1.216 47 P CA -0.215 62.904 63.100 0.032 0.000 0.776 47 P CB 0.925 32.572 31.700 -0.089 0.000 0.881 48 R N 0.771 121.219 120.500 -0.088 0.000 2.549 48 R HA 0.494 4.848 4.340 0.023 0.000 0.361 48 R C 0.019 176.203 176.300 -0.193 0.000 0.969 48 R CA -0.259 55.757 56.100 -0.141 0.000 1.158 48 R CB 0.741 30.947 30.300 -0.158 0.000 1.456 48 R HN 0.557 nan 8.270 nan 0.000 0.540 49 A N 0.916 123.557 122.820 -0.298 0.000 2.486 49 A HA 0.609 4.942 4.320 0.023 0.000 0.300 49 A C -2.303 174.986 177.584 -0.493 0.000 1.048 49 A CA -1.219 50.531 52.037 -0.478 0.000 0.696 49 A CB 1.979 20.438 19.000 -0.900 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.141 nan 4.420 nan 0.000 0.216 50 P C 1.354 178.615 177.300 -0.065 0.000 1.150 50 P CA 1.594 64.622 63.100 -0.121 0.000 0.837 50 P CB -0.059 31.637 31.700 -0.006 0.000 0.786 51 W N -1.291 120.031 121.300 0.036 0.000 2.699 51 W HA 0.090 4.764 4.660 0.022 0.000 0.249 51 W C 1.149 177.693 176.519 0.040 0.000 1.280 51 W CA -0.066 57.296 57.345 0.028 0.000 1.345 51 W CB -1.218 28.242 29.460 0.001 0.000 1.128 51 W HN -0.067 nan 8.180 nan 0.000 0.642 52 I N 1.646 122.111 120.570 -0.176 0.000 3.427 52 I HA -0.045 4.139 4.170 0.023 0.000 0.288 52 I C 2.163 178.421 176.117 0.236 0.000 1.249 52 I CA 0.976 62.258 61.300 -0.030 0.000 1.421 52 I CB -0.221 37.663 38.000 -0.193 0.000 1.086 52 I HN -0.150 nan 8.210 nan 0.000 0.448 53 E N 0.338 120.655 120.200 0.194 0.000 2.209 53 E HA -0.291 4.073 4.350 0.023 0.000 0.196 53 E C 1.845 178.607 176.600 0.272 0.000 0.993 53 E CA 1.291 57.835 56.400 0.241 0.000 0.819 53 E CB -0.179 29.567 29.700 0.078 0.000 0.745 53 E HN 0.699 nan 8.360 nan 0.000 0.477 54 Q N 0.988 120.914 119.800 0.209 0.000 2.436 54 Q HA -0.043 4.311 4.340 0.023 0.000 0.209 54 Q C 0.087 176.199 176.000 0.186 0.000 0.965 54 Q CA 0.529 56.438 55.803 0.176 0.000 0.910 54 Q CB 0.015 28.837 28.738 0.141 0.000 0.980 54 Q HN 0.061 nan 8.270 nan 0.000 0.491 55 E N 1.940 122.250 120.200 0.183 0.000 2.384 55 E HA 0.161 4.525 4.350 0.023 0.000 0.266 55 E C 0.278 177.044 176.600 0.276 0.000 1.012 55 E CA 0.495 56.916 56.400 0.035 0.000 0.901 55 E CB 0.715 30.031 29.700 -0.640 0.000 0.967 55 E HN 0.365 nan 8.360 nan 0.000 0.435 56 G N 2.983 111.917 108.800 0.222 0.000 2.634 56 G HA2 0.143 4.117 3.960 0.023 0.000 0.255 56 G HA3 0.143 4.117 3.960 0.023 0.000 0.255 56 G C -1.548 173.594 174.900 0.403 0.000 1.205 56 G CA -0.986 44.285 45.100 0.285 0.000 0.884 56 G HN 0.289 nan 8.290 nan 0.000 0.549 57 P HA -0.126 nan 4.420 nan 0.000 0.216 57 P C 1.517 178.993 177.300 0.294 0.000 1.150 57 P CA 1.396 64.705 63.100 0.347 0.000 0.843 57 P CB 0.233 32.060 31.700 0.210 0.000 0.787 58 E N -1.474 118.859 120.200 0.221 0.000 2.085 58 E HA -0.253 4.111 4.350 0.023 0.000 0.194 58 E C 1.987 178.671 176.600 0.140 0.000 0.994 58 E CA 0.934 57.431 56.400 0.161 0.000 0.801 58 E CB -0.561 29.227 29.700 0.146 0.000 0.743 58 E HN 0.202 nan 8.360 nan 0.000 0.453 59 Y N -0.331 119.975 120.300 0.010 0.000 2.097 59 Y HA -0.262 4.300 4.550 0.021 0.000 0.282 59 Y C 1.711 177.484 175.900 -0.211 0.000 1.152 59 Y CA 2.307 60.305 58.100 -0.170 0.000 1.136 59 Y CB -0.579 37.694 38.460 -0.312 0.000 0.975 59 Y HN 0.136 nan 8.280 nan 0.000 0.498 60 W N 0.729 122.149 121.300 0.201 0.000 2.388 60 W HA -0.143 4.527 4.660 0.017 0.000 0.294 60 W C 2.154 178.679 176.519 0.010 0.000 1.212 60 W CA 1.003 58.411 57.345 0.105 0.000 1.271 60 W CB -0.399 29.173 29.460 0.187 0.000 1.126 60 W HN 0.064 nan 8.180 nan 0.000 0.535 61 D N -0.070 120.462 120.400 0.220 0.000 2.117 61 D HA -0.164 4.490 4.640 0.023 0.000 0.197 61 D C 2.049 178.341 176.300 -0.013 0.000 0.987 61 D CA 1.280 55.344 54.000 0.107 0.000 0.829 61 D CB -0.402 40.457 40.800 0.098 0.000 0.961 61 D HN -0.009 nan 8.370 nan 0.000 0.460 62 R N 1.140 121.586 120.500 -0.089 0.000 2.075 62 R HA 0.015 4.368 4.340 0.023 0.000 0.232 62 R C 1.751 177.850 176.300 -0.336 0.000 1.126 62 R CA 1.161 57.145 56.100 -0.193 0.000 0.963 62 R CB -0.522 29.658 30.300 -0.200 0.000 0.858 62 R HN 0.136 nan 8.270 nan 0.000 0.435 63 N N -0.761 117.688 118.700 -0.418 0.000 2.043 63 N HA -0.150 4.604 4.740 0.023 0.000 0.193 63 N C 1.391 176.633 175.510 -0.446 0.000 1.037 63 N CA 2.242 54.966 53.050 -0.543 0.000 0.851 63 N CB -0.216 38.054 38.487 -0.362 0.000 1.027 63 N HN 0.302 nan 8.380 nan 0.000 0.422 64 T N 1.684 116.186 114.554 -0.087 0.000 2.746 64 T HA -0.171 4.193 4.350 0.023 0.000 0.267 64 T C 1.937 176.561 174.700 -0.126 0.000 1.039 64 T CA 1.007 63.126 62.100 0.032 0.000 1.142 64 T CB -0.268 68.716 68.868 0.193 0.000 0.866 64 T HN 0.290 nan 8.240 nan 0.000 0.444 65 Q N 0.868 120.581 119.800 -0.145 0.000 2.030 65 Q HA -0.135 4.219 4.340 0.023 0.000 0.204 65 Q C 2.355 178.196 176.000 -0.265 0.000 0.986 65 Q CA 1.617 57.324 55.803 -0.159 0.000 0.843 65 Q CB -0.514 28.145 28.738 -0.131 0.000 0.904 65 Q HN 0.551 nan 8.270 nan 0.000 0.420 66 I N 0.178 120.505 120.570 -0.406 0.000 2.163 66 I HA -0.284 3.900 4.170 0.023 0.000 0.243 66 I C 2.127 177.925 176.117 -0.532 0.000 1.085 66 I CA 1.231 62.229 61.300 -0.504 0.000 1.347 66 I CB -0.368 37.227 38.000 -0.674 0.000 1.044 66 I HN 0.115 nan 8.210 nan 0.000 0.408 67 F N 0.990 120.621 119.950 -0.531 0.000 2.259 67 F HA -0.104 4.436 4.527 0.022 0.000 0.298 67 F C 2.397 177.658 175.800 -0.899 0.000 1.088 67 F CA 1.018 58.498 58.000 -0.867 0.000 1.358 67 F CB -0.841 37.327 39.000 -1.388 0.000 1.040 67 F HN -0.079 nan 8.300 nan 0.000 0.505 68 K N -0.368 119.773 120.400 -0.432 0.000 2.057 68 K HA -0.105 4.228 4.320 0.023 0.000 0.206 68 K C 1.981 178.480 176.600 -0.169 0.000 1.050 68 K CA 1.816 58.015 56.287 -0.146 0.000 0.935 68 K CB -0.473 32.023 32.500 -0.007 0.000 0.715 68 K HN 0.175 nan 8.250 nan 0.000 0.439 69 T N 1.288 115.715 114.554 -0.211 0.000 2.777 69 T HA -0.071 4.293 4.350 0.023 0.000 0.266 69 T C 1.566 176.129 174.700 -0.228 0.000 1.040 69 T CA 0.956 62.947 62.100 -0.181 0.000 1.141 69 T CB -0.196 68.573 68.868 -0.165 0.000 0.868 69 T HN 0.180 nan 8.240 nan 0.000 0.444 70 N N 0.972 119.459 118.700 -0.354 0.000 2.149 70 N HA -0.089 4.665 4.740 0.023 0.000 0.188 70 N C 2.037 177.163 175.510 -0.639 0.000 1.019 70 N CA 1.359 54.132 53.050 -0.462 0.000 0.857 70 N CB -0.615 37.445 38.487 -0.712 0.000 0.997 70 N HN 0.365 nan 8.380 nan 0.000 0.426 71 T N 1.952 116.056 114.554 -0.749 0.000 2.665 71 T HA -0.153 4.211 4.350 0.023 0.000 0.268 71 T C 1.827 176.468 174.700 -0.099 0.000 1.035 71 T CA 1.198 63.077 62.100 -0.369 0.000 1.151 71 T CB -0.136 68.713 68.868 -0.031 0.000 0.862 71 T HN 0.280 nan 8.240 nan 0.000 0.438 72 Q N 0.610 120.356 119.800 -0.090 0.000 2.079 72 Q HA -0.030 4.323 4.340 0.023 0.000 0.200 72 Q C 2.679 178.661 176.000 -0.029 0.000 0.974 72 Q CA 1.391 57.173 55.803 -0.035 0.000 0.840 72 Q CB -1.172 27.541 28.738 -0.041 0.000 0.898 72 Q HN 0.509 nan 8.270 nan 0.000 0.430 73 T N 0.690 115.208 114.554 -0.061 0.000 2.746 73 T HA -0.147 4.216 4.350 0.023 0.000 0.267 73 T C 1.673 176.326 174.700 -0.078 0.000 1.039 73 T CA 1.272 63.324 62.100 -0.079 0.000 1.142 73 T CB -0.396 68.402 68.868 -0.118 0.000 0.866 73 T HN 0.253 nan 8.240 nan 0.000 0.444 74 Y N 1.287 121.554 120.300 -0.055 0.000 2.352 74 Y HA 0.019 4.582 4.550 0.023 0.000 0.292 74 Y C 2.625 178.563 175.900 0.063 0.000 1.136 74 Y CA 0.733 58.865 58.100 0.053 0.000 1.227 74 Y CB -0.153 38.401 38.460 0.156 0.000 0.991 74 Y HN 0.068 nan 8.280 nan 0.000 0.545 75 R N -0.117 120.478 120.500 0.159 0.000 2.075 75 R HA -0.189 4.165 4.340 0.023 0.000 0.232 75 R C 2.176 178.501 176.300 0.043 0.000 1.126 75 R CA 1.636 57.799 56.100 0.104 0.000 0.963 75 R CB -0.284 30.062 30.300 0.077 0.000 0.858 75 R HN 0.399 nan 8.270 nan 0.000 0.435 76 E N 0.344 120.547 120.200 0.005 0.000 2.077 76 E HA -0.160 4.204 4.350 0.023 0.000 0.193 76 E C 1.717 178.276 176.600 -0.068 0.000 0.989 76 E CA 1.428 57.808 56.400 -0.034 0.000 0.800 76 E CB 0.131 29.806 29.700 -0.042 0.000 0.746 76 E HN 0.160 nan 8.360 nan 0.000 0.452 77 S N 0.570 116.225 115.700 -0.075 0.000 2.368 77 S HA -0.123 4.361 4.470 0.023 0.000 0.225 77 S C 1.930 176.455 174.600 -0.125 0.000 1.030 77 S CA 0.816 58.944 58.200 -0.118 0.000 0.999 77 S CB -0.190 62.913 63.200 -0.162 0.000 0.844 77 S HN 0.260 nan 8.310 nan 0.000 0.459 78 L N 0.996 122.211 121.223 -0.014 0.000 2.083 78 L HA -0.113 4.241 4.340 0.023 0.000 0.209 78 L C 2.709 179.546 176.870 -0.055 0.000 1.083 78 L CA 1.217 56.073 54.840 0.026 0.000 0.752 78 L CB -0.367 41.775 42.059 0.138 0.000 0.899 78 L HN 0.230 nan 8.230 nan 0.000 0.433 79 R N -0.107 120.352 120.500 -0.068 0.000 2.081 79 R HA -0.156 4.198 4.340 0.023 0.000 0.235 79 R C 1.999 178.166 176.300 -0.221 0.000 1.131 79 R CA 1.862 57.904 56.100 -0.097 0.000 0.960 79 R CB -0.573 29.687 30.300 -0.067 0.000 0.856 79 R HN 0.547 nan 8.270 nan 0.000 0.436 80 N N 0.348 118.852 118.700 -0.326 0.000 2.084 80 N HA -0.151 4.603 4.740 0.023 0.000 0.190 80 N C 1.647 176.479 175.510 -1.129 0.000 1.030 80 N CA 0.772 53.435 53.050 -0.644 0.000 0.849 80 N CB -0.079 38.071 38.487 -0.561 0.000 1.012 80 N HN -0.006 nan 8.380 nan 0.000 0.423 81 L N 1.267 121.991 121.223 -0.831 0.000 2.093 81 L HA -0.075 4.279 4.340 0.023 0.000 0.208 81 L C 2.384 179.011 176.870 -0.405 0.000 1.085 81 L CA 1.240 55.634 54.840 -0.743 0.000 0.755 81 L CB -0.476 41.059 42.059 -0.873 0.000 0.904 81 L HN 0.122 nan 8.230 nan 0.000 0.435 82 R N -0.442 119.893 120.500 -0.276 0.000 2.096 82 R HA -0.185 4.169 4.340 0.023 0.000 0.240 82 R C 2.189 178.438 176.300 -0.085 0.000 1.139 82 R CA 1.637 57.664 56.100 -0.121 0.000 0.952 82 R CB -0.682 29.576 30.300 -0.070 0.000 0.854 82 R HN 0.458 nan 8.270 nan 0.000 0.436 83 G N -0.476 108.213 108.800 -0.185 0.000 2.422 83 G HA2 -0.248 3.726 3.960 0.023 0.000 0.218 83 G HA3 -0.248 3.726 3.960 0.023 0.000 0.218 83 G C 0.924 175.804 174.900 -0.034 0.000 1.146 83 G CA 0.555 45.583 45.100 -0.119 0.000 0.769 83 G HN 0.326 nan 8.290 nan 0.000 0.547 84 Y N -0.477 119.721 120.300 -0.171 0.000 2.333 84 Y HA 0.004 4.568 4.550 0.023 0.000 0.290 84 Y C 1.722 177.376 175.900 -0.410 0.000 1.144 84 Y CA -0.070 57.834 58.100 -0.327 0.000 1.228 84 Y CB -0.618 37.553 38.460 -0.481 0.000 0.985 84 Y HN 0.372 nan 8.280 nan 0.000 0.542 85 Y N -0.281 120.070 120.300 0.084 0.000 2.507 85 Y HA 0.182 4.745 4.550 0.023 0.000 0.254 85 Y C 0.343 176.273 175.900 0.050 0.000 1.171 85 Y CA -0.554 57.589 58.100 0.072 0.000 1.238 85 Y CB -0.088 38.428 38.460 0.093 0.000 1.148 85 Y HN 0.054 nan 8.280 nan 0.000 0.525 86 N N 1.221 119.999 118.700 0.130 0.000 2.735 86 N HA -0.228 4.526 4.740 0.023 0.000 0.248 86 N C -0.696 174.874 175.510 0.099 0.000 1.083 86 N CA 0.771 53.875 53.050 0.090 0.000 0.703 86 N CB -1.321 37.213 38.487 0.078 0.000 1.005 86 N HN 0.556 nan 8.380 nan 0.000 0.550 87 Q N 0.327 120.189 119.800 0.103 0.000 2.230 87 Q HA 0.419 4.772 4.340 0.023 0.000 0.248 87 Q C 0.673 176.729 176.000 0.092 0.000 0.915 87 Q CA -0.493 55.374 55.803 0.107 0.000 0.900 87 Q CB 1.083 29.872 28.738 0.084 0.000 1.229 87 Q HN 0.394 nan 8.270 nan 0.000 0.439 88 S N 0.668 116.432 115.700 0.108 0.000 2.600 88 S HA 0.069 4.553 4.470 0.023 0.000 0.265 88 S C 0.511 175.172 174.600 0.102 0.000 1.325 88 S CA -0.576 57.676 58.200 0.086 0.000 1.002 88 S CB 0.799 64.042 63.200 0.072 0.000 0.921 88 S HN 0.680 nan 8.310 nan 0.000 0.554 89 E N 0.308 120.551 120.200 0.072 0.000 2.511 89 E HA 0.038 4.402 4.350 0.023 0.000 0.196 89 E C 1.672 178.313 176.600 0.069 0.000 1.066 89 E CA 0.473 56.916 56.400 0.070 0.000 0.871 89 E CB -0.217 29.510 29.700 0.045 0.000 0.863 89 E HN 0.757 nan 8.360 nan 0.000 0.520 90 A N 0.927 123.787 122.820 0.067 0.000 2.044 90 A HA 0.174 4.508 4.320 0.023 0.000 0.213 90 A C 1.394 178.990 177.584 0.021 0.000 1.169 90 A CA 0.561 52.622 52.037 0.039 0.000 0.724 90 A CB 0.107 19.125 19.000 0.030 0.000 0.840 90 A HN 0.213 nan 8.150 nan 0.000 0.463 91 G N -0.290 108.532 108.800 0.037 0.000 2.448 91 G HA2 0.418 4.392 3.960 0.023 0.000 0.285 91 G HA3 0.418 4.392 3.960 0.023 0.000 0.285 91 G C -0.059 174.724 174.900 -0.195 0.000 1.176 91 G CA 0.373 45.419 45.100 -0.090 0.000 0.852 91 G HN 0.285 nan 8.290 nan 0.000 0.530 92 S N 0.332 115.844 115.700 -0.313 0.000 2.537 92 S HA 0.541 5.025 4.470 0.023 0.000 0.275 92 S C -0.442 173.836 174.600 -0.537 0.000 1.272 92 S CA -0.555 57.487 58.200 -0.264 0.000 1.050 92 S CB 0.308 63.417 63.200 -0.151 0.000 0.961 92 S HN 0.632 nan 8.310 nan 0.000 0.496 93 H N 1.805 120.862 119.070 -0.023 0.000 2.928 93 H HA 0.614 5.184 4.556 0.023 0.000 0.371 93 H C -0.814 174.488 175.328 -0.042 0.000 1.186 93 H CA -0.668 55.326 56.048 -0.090 0.000 1.134 93 H CB 1.481 31.221 29.762 -0.035 0.000 1.824 93 H HN 0.527 nan 8.280 nan 0.000 0.554 94 I N 2.591 123.164 120.570 0.004 0.000 2.498 94 I HA 0.332 4.515 4.170 0.023 0.000 0.290 94 I C -0.767 175.434 176.117 0.140 0.000 1.032 94 I CA -0.473 60.862 61.300 0.060 0.000 1.073 94 I CB 1.837 39.840 38.000 0.005 0.000 1.251 94 I HN 0.304 nan 8.210 nan 0.000 0.426 95 I N 5.743 126.470 120.570 0.262 0.000 2.404 95 I HA 0.367 4.551 4.170 0.023 0.000 0.293 95 I C -0.485 175.809 176.117 0.295 0.000 0.992 95 I CA -0.460 61.041 61.300 0.336 0.000 1.149 95 I CB 1.644 39.898 38.000 0.424 0.000 1.315 95 I HN 0.511 nan 8.210 nan 0.000 0.446 96 Q N 5.686 125.655 119.800 0.282 0.000 2.337 96 Q HA 0.611 4.965 4.340 0.023 0.000 0.266 96 Q C -0.835 175.369 176.000 0.340 0.000 1.023 96 Q CA -0.860 55.103 55.803 0.266 0.000 0.829 96 Q CB 3.149 32.009 28.738 0.202 0.000 1.306 96 Q HN 0.454 nan 8.270 nan 0.000 0.449 97 R N 2.829 123.541 120.500 0.353 0.000 2.575 97 R HA 0.585 4.939 4.340 0.023 0.000 0.293 97 R C -1.439 174.985 176.300 0.206 0.000 0.983 97 R CA -0.444 55.865 56.100 0.350 0.000 0.887 97 R CB 1.223 31.811 30.300 0.479 0.000 1.184 97 R HN 0.722 nan 8.270 nan 0.000 0.445 98 M N 3.227 122.930 119.600 0.172 0.000 2.326 98 M HA 0.520 5.014 4.480 0.023 0.000 0.306 98 M C -1.571 174.770 176.300 0.070 0.000 1.054 98 M CA -0.974 54.297 55.300 -0.049 0.000 0.922 98 M CB 1.988 34.532 32.600 -0.095 0.000 1.632 98 M HN 0.602 nan 8.290 nan 0.000 0.436 99 Y N -0.073 120.142 120.300 -0.141 0.000 2.625 99 Y HA 1.010 5.573 4.550 0.022 0.000 0.338 99 Y C -0.470 175.478 175.900 0.080 0.000 1.123 99 Y CA -0.399 57.716 58.100 0.025 0.000 1.046 99 Y CB 1.580 40.066 38.460 0.044 0.000 1.299 99 Y HN 1.185 nan 8.280 nan 0.000 0.464 100 G N -0.507 108.489 108.800 0.327 0.000 2.343 100 G HA2 0.411 4.385 3.960 0.023 0.000 0.289 100 G HA3 0.411 4.385 3.960 0.023 0.000 0.289 100 G C -1.681 173.409 174.900 0.318 0.000 1.295 100 G CA -0.519 44.756 45.100 0.292 0.000 0.869 100 G HN 1.541 nan 8.290 nan 0.000 0.522 101 c N -0.547 118.199 118.600 0.244 0.000 2.561 101 c HA 0.887 5.471 4.570 0.023 0.000 0.319 101 c C -0.966 173.236 174.090 0.188 0.000 1.198 101 c CA -1.309 55.143 56.329 0.205 0.000 1.665 101 c CB 1.550 44.129 42.510 0.115 0.000 2.258 101 c HN 0.683 nan 8.230 nan 0.000 0.493 102 D N 1.761 122.270 120.400 0.183 0.000 2.192 102 D HA 0.685 5.339 4.640 0.023 0.000 0.246 102 D C -0.448 175.909 176.300 0.095 0.000 1.042 102 D CA -0.044 54.042 54.000 0.144 0.000 0.847 102 D CB 1.751 42.654 40.800 0.171 0.000 1.186 102 D HN 0.592 nan 8.370 nan 0.000 0.461 103 L N 0.900 122.177 121.223 0.089 0.000 2.342 103 L HA 0.617 4.971 4.340 0.023 0.000 0.271 103 L C 1.181 178.079 176.870 0.046 0.000 1.008 103 L CA -0.985 53.895 54.840 0.068 0.000 0.818 103 L CB 1.927 44.039 42.059 0.087 0.000 1.296 103 L HN 0.338 nan 8.230 nan 0.000 0.427 104 G N 0.926 109.743 108.800 0.027 0.000 2.535 104 G HA2 0.352 4.326 3.960 0.023 0.000 0.282 104 G HA3 0.352 4.326 3.960 0.023 0.000 0.282 104 G C -2.250 172.654 174.900 0.006 0.000 1.350 104 G CA -0.920 44.184 45.100 0.006 0.000 1.039 104 G HN 0.486 nan 8.290 nan 0.000 0.509 105 P HA 0.156 nan 4.420 nan 0.000 0.254 105 P C -0.242 177.066 177.300 0.013 0.000 1.631 105 P CA 0.385 63.482 63.100 -0.004 0.000 0.861 105 P CB 0.205 31.892 31.700 -0.023 0.000 1.663 106 D N -2.881 117.530 120.400 0.019 0.000 2.097 106 D HA 0.100 4.754 4.640 0.023 0.000 0.325 106 D C 1.290 177.597 176.300 0.012 0.000 1.087 106 D CA 0.814 54.822 54.000 0.012 0.000 0.917 106 D CB 0.102 40.903 40.800 0.002 0.000 1.784 106 D HN 0.190 nan 8.370 nan 0.000 0.532 107 G N 1.392 110.202 108.800 0.018 0.000 2.901 107 G HA2 -0.154 3.820 3.960 0.023 0.000 0.194 107 G HA3 -0.154 3.820 3.960 0.023 0.000 0.194 107 G C 0.372 175.272 174.900 -0.000 0.000 1.020 107 G CA 0.021 45.126 45.100 0.008 0.000 0.787 107 G HN 0.579 nan 8.290 nan 0.000 0.477 108 R N 0.468 120.967 120.500 -0.002 0.000 2.577 108 R HA 0.731 5.085 4.340 0.023 0.000 0.269 108 R C 0.154 176.455 176.300 0.002 0.000 1.084 108 R CA -0.763 55.333 56.100 -0.007 0.000 1.163 108 R CB 1.103 31.397 30.300 -0.010 0.000 1.100 108 R HN 0.369 nan 8.270 nan 0.000 0.547 109 L N 2.215 123.436 121.223 -0.003 0.000 2.534 109 L HA -0.009 4.345 4.340 0.023 0.000 0.271 109 L C 0.568 177.441 176.870 0.005 0.000 1.178 109 L CA 0.224 55.067 54.840 0.005 0.000 0.907 109 L CB 0.659 42.715 42.059 -0.004 0.000 1.164 109 L HN 0.815 nan 8.230 nan 0.000 0.482 110 L N 4.850 126.083 121.223 0.017 0.000 2.200 110 L HA 0.348 4.702 4.340 0.023 0.000 0.200 110 L C 0.719 177.589 176.870 0.000 0.000 1.072 110 L CA 0.803 55.651 54.840 0.013 0.000 0.787 110 L CB -0.101 41.974 42.059 0.027 0.000 0.957 110 L HN 0.811 nan 8.230 nan 0.000 0.459 111 R N -1.438 119.065 120.500 0.005 0.000 2.604 111 R HA 0.505 4.859 4.340 0.023 0.000 0.261 111 R C -1.117 175.133 176.300 -0.084 0.000 1.080 111 R CA -0.163 55.897 56.100 -0.066 0.000 0.917 111 R CB 1.088 31.338 30.300 -0.083 0.000 1.252 111 R HN 0.159 nan 8.270 nan 0.000 0.456 112 G N 2.022 110.718 108.800 -0.173 0.000 2.417 112 G HA2 0.544 4.518 3.960 0.023 0.000 0.334 112 G HA3 0.544 4.518 3.960 0.023 0.000 0.334 112 G C -1.205 173.511 174.900 -0.307 0.000 1.150 112 G CA -0.255 44.787 45.100 -0.097 0.000 0.923 112 G HN 0.557 nan 8.290 nan 0.000 0.485 113 H N -0.004 119.135 119.070 0.114 0.000 2.806 113 H HA 0.466 5.036 4.556 0.023 0.000 0.367 113 H C -1.634 173.806 175.328 0.187 0.000 1.136 113 H CA -0.531 55.592 56.048 0.124 0.000 1.178 113 H CB 3.001 32.826 29.762 0.105 0.000 1.718 113 H HN 0.604 nan 8.280 nan 0.000 0.540 114 D N 1.935 122.515 120.400 0.300 0.000 2.591 114 D HA 0.180 4.834 4.640 0.023 0.000 0.222 114 D C -1.263 175.257 176.300 0.366 0.000 1.360 114 D CA -0.266 53.933 54.000 0.333 0.000 0.967 114 D CB 1.375 42.350 40.800 0.292 0.000 1.456 114 D HN 0.401 nan 8.370 nan 0.000 0.588 115 Q N 1.525 121.535 119.800 0.351 0.000 2.372 115 Q HA 0.721 5.075 4.340 0.023 0.000 0.273 115 Q C -1.224 174.994 176.000 0.364 0.000 1.078 115 Q CA -1.056 54.955 55.803 0.347 0.000 0.806 115 Q CB 2.453 31.356 28.738 0.275 0.000 1.332 115 Q HN 0.338 nan 8.270 nan 0.000 0.435 116 S N 0.560 116.497 115.700 0.395 0.000 2.542 116 S HA 0.871 5.355 4.470 0.023 0.000 0.293 116 S C -1.335 173.490 174.600 0.374 0.000 1.089 116 S CA -0.691 57.753 58.200 0.407 0.000 0.961 116 S CB 1.818 65.312 63.200 0.490 0.000 1.062 116 S HN 0.657 nan 8.310 nan 0.000 0.483 117 A N 1.792 124.809 122.820 0.328 0.000 2.435 117 A HA 0.773 5.107 4.320 0.023 0.000 0.304 117 A C -1.985 175.769 177.584 0.284 0.000 1.064 117 A CA -0.535 51.681 52.037 0.299 0.000 0.727 117 A CB 1.117 20.249 19.000 0.220 0.000 1.284 117 A HN 0.759 nan 8.150 nan 0.000 0.415 118 Y N 1.437 121.800 120.300 0.104 0.000 2.328 118 Y HA 0.421 4.984 4.550 0.023 0.000 0.336 118 Y C -0.211 175.707 175.900 0.029 0.000 0.960 118 Y CA -0.872 57.233 58.100 0.009 0.000 1.134 118 Y CB 1.005 39.398 38.460 -0.112 0.000 1.166 118 Y HN 0.885 nan 8.280 nan 0.000 0.464 119 D N 4.515 124.688 120.400 -0.377 0.000 2.751 119 D HA -0.196 4.458 4.640 0.023 0.000 0.233 119 D C 1.201 177.439 176.300 -0.102 0.000 1.149 119 D CA 1.881 55.707 54.000 -0.290 0.000 0.682 119 D CB -1.174 39.380 40.800 -0.410 0.000 1.068 119 D HN 1.240 nan 8.370 nan 0.000 0.429 120 G N -0.769 108.020 108.800 -0.018 0.000 2.179 120 G HA2 -0.366 3.608 3.960 0.023 0.000 0.260 120 G HA3 -0.366 3.608 3.960 0.023 0.000 0.260 120 G C 0.298 175.232 174.900 0.056 0.000 0.977 120 G CA 0.691 45.805 45.100 0.024 0.000 0.641 120 G HN 0.472 nan 8.290 nan 0.000 0.533 121 K N 1.108 121.556 120.400 0.079 0.000 2.206 121 K HA 0.305 4.638 4.320 0.023 0.000 0.264 121 K C -0.443 176.273 176.600 0.193 0.000 0.967 121 K CA -0.868 55.489 56.287 0.116 0.000 0.844 121 K CB 0.953 33.514 32.500 0.101 0.000 1.099 121 K HN 0.141 nan 8.250 nan 0.000 0.441 122 D N 2.292 122.798 120.400 0.176 0.000 2.531 122 D HA -0.134 4.520 4.640 0.023 0.000 0.239 122 D C 0.102 176.563 176.300 0.267 0.000 1.144 122 D CA 1.024 55.151 54.000 0.211 0.000 0.869 122 D CB 0.567 41.462 40.800 0.158 0.000 1.160 122 D HN 0.557 nan 8.370 nan 0.000 0.484 123 Y N 3.254 123.650 120.300 0.161 0.000 2.740 123 Y HA 0.348 4.911 4.550 0.023 0.000 0.257 123 Y C 0.158 176.111 175.900 0.089 0.000 1.064 123 Y CA 0.033 58.221 58.100 0.147 0.000 1.351 123 Y CB 0.777 39.347 38.460 0.184 0.000 1.439 123 Y HN 0.401 nan 8.280 nan 0.000 0.488 124 I N 0.862 121.553 120.570 0.203 0.000 2.752 124 I HA 0.666 4.850 4.170 0.023 0.000 0.295 124 I C -1.810 174.506 176.117 0.332 0.000 1.219 124 I CA -0.973 60.392 61.300 0.108 0.000 1.030 124 I CB 2.036 39.953 38.000 -0.138 0.000 1.259 124 I HN 0.163 nan 8.210 nan 0.000 0.423 125 A N 6.242 129.295 122.820 0.389 0.000 2.486 125 A HA 0.672 5.006 4.320 0.023 0.000 0.300 125 A C -1.719 176.175 177.584 0.518 0.000 1.048 125 A CA -0.542 51.759 52.037 0.439 0.000 0.696 125 A CB 1.677 20.843 19.000 0.275 0.000 1.278 125 A HN 0.637 nan 8.150 nan 0.000 0.405 126 L N 2.117 123.568 121.223 0.379 0.000 2.360 126 L HA 0.280 4.633 4.340 0.023 0.000 0.276 126 L C 0.083 176.909 176.870 -0.072 0.000 1.121 126 L CA -0.021 54.745 54.840 -0.124 0.000 0.845 126 L CB 0.014 41.906 42.059 -0.279 0.000 1.143 126 L HN 0.707 nan 8.230 nan 0.000 0.452 127 N N 3.134 121.745 118.700 -0.148 0.000 2.371 127 N HA -0.024 4.730 4.740 0.023 0.000 0.243 127 N C 0.758 176.199 175.510 -0.115 0.000 1.287 127 N CA -0.077 52.921 53.050 -0.087 0.000 0.911 127 N CB 0.399 38.838 38.487 -0.080 0.000 1.142 127 N HN 0.700 nan 8.380 nan 0.000 0.451 128 E N 0.142 120.291 120.200 -0.085 0.000 2.204 128 E HA -0.215 4.149 4.350 0.023 0.000 0.195 128 E C 0.317 176.856 176.600 -0.103 0.000 0.990 128 E CA 1.059 57.397 56.400 -0.103 0.000 0.821 128 E CB 0.074 29.727 29.700 -0.078 0.000 0.750 128 E HN 0.567 nan 8.360 nan 0.000 0.477 129 D N 0.281 120.623 120.400 -0.097 0.000 2.378 129 D HA -0.195 4.459 4.640 0.023 0.000 0.222 129 D C 1.039 177.269 176.300 -0.116 0.000 0.980 129 D CA 0.460 54.404 54.000 -0.092 0.000 0.907 129 D CB -0.451 40.301 40.800 -0.080 0.000 0.899 129 D HN 0.372 nan 8.370 nan 0.000 0.527 130 L N -0.819 120.310 121.223 -0.158 0.000 4.001 130 L HA -0.258 4.096 4.340 0.023 0.000 0.413 130 L C 0.518 177.257 176.870 -0.218 0.000 1.185 130 L CA 0.609 55.335 54.840 -0.189 0.000 0.963 130 L CB -2.438 39.552 42.059 -0.115 0.000 1.976 130 L HN 0.092 nan 8.230 nan 0.000 0.939 131 S N -2.570 112.982 115.700 -0.246 0.000 2.691 131 S HA 0.157 4.641 4.470 0.023 0.000 0.258 131 S C 0.535 174.977 174.600 -0.265 0.000 1.078 131 S CA 0.353 58.431 58.200 -0.202 0.000 1.000 131 S CB 1.051 64.186 63.200 -0.110 0.000 0.942 131 S HN 0.608 nan 8.310 nan 0.000 0.521 132 S N 0.006 115.513 115.700 -0.322 0.000 2.677 132 S HA 0.803 5.287 4.470 0.023 0.000 0.304 132 S C -1.599 172.754 174.600 -0.411 0.000 1.108 132 S CA -0.865 57.178 58.200 -0.261 0.000 0.944 132 S CB 1.172 64.322 63.200 -0.083 0.000 1.127 132 S HN 0.387 nan 8.310 nan 0.000 0.511 133 W N 0.050 121.381 121.300 0.052 0.000 2.689 133 W HA 0.579 5.253 4.660 0.022 0.000 0.340 133 W C -0.526 176.007 176.519 0.023 0.000 1.060 133 W CA -0.628 56.753 57.345 0.061 0.000 1.218 133 W CB 2.094 31.599 29.460 0.075 0.000 1.410 133 W HN 0.545 nan 8.180 nan 0.000 0.528 134 T N 2.548 117.275 114.554 0.287 0.000 2.788 134 T HA 0.594 4.958 4.350 0.023 0.000 0.296 134 T C -0.262 174.499 174.700 0.101 0.000 1.009 134 T CA -0.440 61.750 62.100 0.150 0.000 0.949 134 T CB 0.543 69.476 68.868 0.109 0.000 0.946 134 T HN 0.478 nan 8.240 nan 0.000 0.453 135 A N 2.259 125.083 122.820 0.007 0.000 2.290 135 A HA 0.753 5.087 4.320 0.023 0.000 0.310 135 A C 1.382 178.894 177.584 -0.121 0.000 1.202 135 A CA -0.546 51.410 52.037 -0.135 0.000 0.837 135 A CB 0.491 19.359 19.000 -0.220 0.000 1.139 135 A HN 0.929 nan 8.150 nan 0.000 0.509 136 A N 2.167 124.893 122.820 -0.157 0.000 1.968 136 A HA 0.268 4.601 4.320 0.023 0.000 0.217 136 A C 0.714 178.263 177.584 -0.059 0.000 1.169 136 A CA 1.879 53.877 52.037 -0.065 0.000 0.638 136 A CB -0.385 18.611 19.000 -0.007 0.000 0.812 136 A HN 0.961 nan 8.150 nan 0.000 0.446 137 D N -4.953 115.370 120.400 -0.127 0.000 2.838 137 D HA 0.229 4.883 4.640 0.023 0.000 0.334 137 D C 0.627 176.824 176.300 -0.171 0.000 1.315 137 D CA 0.302 54.250 54.000 -0.087 0.000 0.917 137 D CB -0.246 40.567 40.800 0.022 0.000 1.435 137 D HN -0.024 nan 8.370 nan 0.000 0.517 138 T N -3.067 111.398 114.554 -0.148 0.000 2.915 138 T HA 0.064 4.428 4.350 0.023 0.000 0.269 138 T C 1.843 176.351 174.700 -0.321 0.000 1.071 138 T CA 1.291 63.271 62.100 -0.200 0.000 1.132 138 T CB -0.594 68.186 68.868 -0.146 0.000 0.878 138 T HN 0.567 nan 8.240 nan 0.000 0.479 139 A N 2.048 124.643 122.820 -0.374 0.000 1.855 139 A HA 0.396 4.730 4.320 0.023 0.000 0.215 139 A C 2.813 180.055 177.584 -0.570 0.000 1.191 139 A CA 1.610 53.319 52.037 -0.547 0.000 0.613 139 A CB -1.404 17.153 19.000 -0.737 0.000 0.829 139 A HN 0.710 nan 8.150 nan 0.000 0.442 140 A N -0.822 121.626 122.820 -0.621 0.000 2.070 140 A HA -0.171 4.163 4.320 0.023 0.000 0.220 140 A C 2.028 179.240 177.584 -0.621 0.000 1.159 140 A CA 1.534 53.002 52.037 -0.948 0.000 0.656 140 A CB -0.517 17.761 19.000 -1.205 0.000 0.800 140 A HN 0.677 nan 8.150 nan 0.000 0.453 141 Q N -0.514 119.008 119.800 -0.463 0.000 2.170 141 Q HA -0.113 4.241 4.340 0.023 0.000 0.203 141 Q C 1.824 177.592 176.000 -0.387 0.000 0.976 141 Q CA 1.119 56.709 55.803 -0.355 0.000 0.858 141 Q CB -0.212 28.371 28.738 -0.257 0.000 0.907 141 Q HN 0.649 nan 8.270 nan 0.000 0.433 142 I N 0.259 120.529 120.570 -0.500 0.000 2.202 142 I HA -0.207 3.977 4.170 0.023 0.000 0.242 142 I C 2.102 177.932 176.117 -0.478 0.000 1.091 142 I CA 1.419 62.409 61.300 -0.518 0.000 1.368 142 I CB -1.465 36.026 38.000 -0.848 0.000 1.058 142 I HN 0.187 nan 8.210 nan 0.000 0.410 143 T N 0.638 114.852 114.554 -0.567 0.000 2.720 143 T HA -0.277 4.087 4.350 0.023 0.000 0.268 143 T C 1.889 176.037 174.700 -0.920 0.000 1.037 143 T CA 1.710 63.386 62.100 -0.706 0.000 1.144 143 T CB -0.312 68.143 68.868 -0.688 0.000 0.864 143 T HN 0.381 nan 8.240 nan 0.000 0.444 144 Q N 0.610 119.975 119.800 -0.724 0.000 2.061 144 Q HA -0.145 4.209 4.340 0.023 0.000 0.204 144 Q C 2.544 178.358 176.000 -0.309 0.000 0.984 144 Q CA 1.388 56.845 55.803 -0.578 0.000 0.846 144 Q CB -0.075 28.450 28.738 -0.355 0.000 0.902 144 Q HN 0.386 nan 8.270 nan 0.000 0.421 145 R N 0.067 120.423 120.500 -0.241 0.000 2.096 145 R HA -0.121 4.233 4.340 0.023 0.000 0.235 145 R C 2.229 178.487 176.300 -0.069 0.000 1.127 145 R CA 1.593 57.619 56.100 -0.123 0.000 0.968 145 R CB 0.083 30.305 30.300 -0.130 0.000 0.861 145 R HN 0.181 nan 8.270 nan 0.000 0.440 146 K N -0.825 119.512 120.400 -0.105 0.000 2.057 146 K HA -0.175 4.159 4.320 0.023 0.000 0.207 146 K C 1.788 178.496 176.600 0.180 0.000 1.049 146 K CA 1.436 57.734 56.287 0.018 0.000 0.931 146 K CB -0.112 32.396 32.500 0.013 0.000 0.714 146 K HN 0.241 nan 8.250 nan 0.000 0.440 147 W N 1.714 122.901 121.300 -0.188 0.000 2.467 147 W HA -0.028 4.647 4.660 0.024 0.000 0.275 147 W C 1.700 178.208 176.519 -0.017 0.000 1.239 147 W CA 0.459 57.691 57.345 -0.189 0.000 1.266 147 W CB -0.512 28.628 29.460 -0.533 0.000 1.112 147 W HN 0.197 nan 8.180 nan 0.000 0.576 148 E N -0.118 120.207 120.200 0.208 0.000 2.107 148 E HA -0.095 4.268 4.350 0.023 0.000 0.191 148 E C 2.342 179.021 176.600 0.132 0.000 0.982 148 E CA 1.321 57.845 56.400 0.207 0.000 0.809 148 E CB -0.350 29.445 29.700 0.157 0.000 0.756 148 E HN 0.103 nan 8.360 nan 0.000 0.459 149 A N 1.223 124.099 122.820 0.094 0.000 1.930 149 A HA -0.010 4.324 4.320 0.023 0.000 0.217 149 A C 2.214 179.835 177.584 0.061 0.000 1.175 149 A CA 1.473 53.547 52.037 0.063 0.000 0.627 149 A CB -0.300 18.726 19.000 0.042 0.000 0.815 149 A HN 0.253 nan 8.150 nan 0.000 0.443 150 A N -1.444 121.421 122.820 0.075 0.000 2.307 150 A HA 0.310 4.644 4.320 0.023 0.000 0.218 150 A C 0.858 178.463 177.584 0.036 0.000 1.228 150 A CA 0.090 52.151 52.037 0.041 0.000 0.857 150 A CB -0.179 18.835 19.000 0.023 0.000 0.897 150 A HN 0.368 nan 8.150 nan 0.000 0.495 151 R N -1.562 118.984 120.500 0.077 0.000 3.525 151 R HA -0.161 4.192 4.340 0.023 0.000 0.276 151 R C 0.828 177.177 176.300 0.082 0.000 1.116 151 R CA 0.826 56.975 56.100 0.082 0.000 0.745 151 R CB -2.912 27.413 30.300 0.043 0.000 1.185 151 R HN 0.382 nan 8.270 nan 0.000 0.454 152 V N -0.001 119.985 119.914 0.120 0.000 2.295 152 V HA -0.275 3.859 4.120 0.023 0.000 0.246 152 V C 2.663 178.865 176.094 0.181 0.000 1.049 152 V CA 2.419 64.758 62.300 0.066 0.000 1.024 152 V CB -0.492 31.253 31.823 -0.129 0.000 0.648 152 V HN 0.620 nan 8.190 nan 0.000 0.447 153 A N -0.141 122.882 122.820 0.339 0.000 1.933 153 A HA -0.232 4.102 4.320 0.023 0.000 0.218 153 A C 2.103 179.680 177.584 -0.011 0.000 1.175 153 A CA 1.983 54.050 52.037 0.049 0.000 0.628 153 A CB -0.468 18.442 19.000 -0.151 0.000 0.814 153 A HN 0.550 nan 8.150 nan 0.000 0.444 154 E N 0.082 120.301 120.200 0.031 0.000 2.072 154 E HA -0.164 4.200 4.350 0.023 0.000 0.191 154 E C 2.217 178.826 176.600 0.015 0.000 0.985 154 E CA 1.498 57.906 56.400 0.014 0.000 0.801 154 E CB -0.347 29.367 29.700 0.025 0.000 0.750 154 E HN 0.758 nan 8.360 nan 0.000 0.452 155 Q N -0.089 119.719 119.800 0.014 0.000 2.084 155 Q HA -0.092 4.261 4.340 0.023 0.000 0.202 155 Q C 2.270 178.285 176.000 0.025 0.000 0.978 155 Q CA 0.957 56.762 55.803 0.004 0.000 0.844 155 Q CB -0.145 28.568 28.738 -0.041 0.000 0.898 155 Q HN 0.276 nan 8.270 nan 0.000 0.426 156 L N 0.186 121.414 121.223 0.009 0.000 2.056 156 L HA -0.188 4.166 4.340 0.023 0.000 0.207 156 L C 2.699 179.624 176.870 0.092 0.000 1.078 156 L CA 1.114 55.980 54.840 0.044 0.000 0.749 156 L CB -0.319 41.741 42.059 0.002 0.000 0.901 156 L HN 0.180 nan 8.230 nan 0.000 0.433 157 R N 0.067 120.583 120.500 0.026 0.000 2.083 157 R HA -0.216 4.138 4.340 0.023 0.000 0.237 157 R C 2.288 178.613 176.300 0.042 0.000 1.137 157 R CA 1.591 57.700 56.100 0.015 0.000 0.951 157 R CB -0.281 30.006 30.300 -0.022 0.000 0.851 157 R HN 0.365 nan 8.270 nan 0.000 0.434 158 A N 0.087 122.940 122.820 0.055 0.000 1.883 158 A HA -0.241 4.093 4.320 0.023 0.000 0.217 158 A C 2.041 179.686 177.584 0.102 0.000 1.186 158 A CA 1.525 53.599 52.037 0.063 0.000 0.624 158 A CB -0.946 18.090 19.000 0.060 0.000 0.822 158 A HN 0.647 nan 8.150 nan 0.000 0.444 159 Y N 0.433 120.747 120.300 0.023 0.000 2.133 159 Y HA -0.132 4.432 4.550 0.022 0.000 0.287 159 Y C 1.950 177.904 175.900 0.089 0.000 1.134 159 Y CA 1.928 60.062 58.100 0.056 0.000 1.133 159 Y CB -0.345 38.136 38.460 0.036 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N 0.065 121.326 121.223 0.062 0.000 2.083 160 L HA -0.180 4.174 4.340 0.023 0.000 0.209 160 L C 2.199 179.036 176.870 -0.055 0.000 1.083 160 L CA 1.732 56.565 54.840 -0.011 0.000 0.752 160 L CB -0.455 41.672 42.059 0.113 0.000 0.899 160 L HN 0.297 nan 8.230 nan 0.000 0.433 161 E N -0.600 119.582 120.200 -0.030 0.000 2.299 161 E HA -0.022 4.342 4.350 0.023 0.000 0.193 161 E C 1.761 178.333 176.600 -0.045 0.000 0.998 161 E CA 0.611 56.993 56.400 -0.030 0.000 0.851 161 E CB 0.148 29.838 29.700 -0.016 0.000 0.795 161 E HN 0.535 nan 8.360 nan 0.000 0.492 162 G N 0.719 109.485 108.800 -0.057 0.000 2.529 162 G HA2 0.032 4.006 3.960 0.023 0.000 0.220 162 G HA3 0.032 4.006 3.960 0.023 0.000 0.220 162 G C 1.258 176.115 174.900 -0.071 0.000 1.976 162 G CA -0.348 44.724 45.100 -0.047 0.000 0.789 162 G HN -0.027 nan 8.290 nan 0.000 0.695 163 L N 0.272 121.465 121.223 -0.049 0.000 2.042 163 L HA -0.158 4.196 4.340 0.023 0.000 0.210 163 L C 3.000 179.860 176.870 -0.017 0.000 1.076 163 L CA 1.121 55.998 54.840 0.062 0.000 0.749 163 L CB -0.460 41.742 42.059 0.238 0.000 0.893 163 L HN 0.467 nan 8.230 nan 0.000 0.432 164 c N -0.552 117.768 118.600 -0.466 0.000 2.413 164 c HA -0.154 4.430 4.570 0.023 0.000 0.277 164 c C 2.799 176.855 174.090 -0.056 0.000 1.228 164 c CA 1.047 57.167 56.329 -0.349 0.000 1.731 164 c CB -0.465 41.753 42.510 -0.486 0.000 2.042 164 c HN 0.366 nan 8.230 nan 0.000 0.468 165 V N 0.701 120.567 119.914 -0.080 0.000 2.307 165 V HA -0.195 3.939 4.120 0.023 0.000 0.245 165 V C 2.389 178.437 176.094 -0.076 0.000 1.045 165 V CA 2.384 64.655 62.300 -0.048 0.000 1.024 165 V CB -0.849 30.945 31.823 -0.048 0.000 0.651 165 V HN 0.600 nan 8.190 nan 0.000 0.449 166 E N -1.026 119.111 120.200 -0.104 0.000 2.058 166 E HA -0.273 4.090 4.350 0.023 0.000 0.194 166 E C 2.047 178.460 176.600 -0.312 0.000 0.997 166 E CA 2.011 58.286 56.400 -0.208 0.000 0.801 166 E CB -0.245 29.307 29.700 -0.245 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.450 167 W N 0.568 121.719 121.300 -0.247 0.000 2.418 167 W HA -0.083 4.589 4.660 0.019 0.000 0.292 167 W C 2.179 178.251 176.519 -0.745 0.000 1.213 167 W CA 0.061 57.111 57.345 -0.492 0.000 1.283 167 W CB -0.339 28.929 29.460 -0.320 0.000 1.119 167 W HN 0.126 nan 8.180 nan 0.000 0.542 168 L N 1.227 122.371 121.223 -0.132 0.000 2.012 168 L HA -0.157 4.197 4.340 0.023 0.000 0.210 168 L C 2.254 179.033 176.870 -0.151 0.000 1.073 168 L CA 1.928 56.727 54.840 -0.068 0.000 0.748 168 L CB -0.877 41.209 42.059 0.044 0.000 0.891 168 L HN -0.057 nan 8.230 nan 0.000 0.431 169 R N -0.829 119.572 120.500 -0.166 0.000 2.096 169 R HA -0.153 4.201 4.340 0.023 0.000 0.235 169 R C 2.436 178.610 176.300 -0.211 0.000 1.127 169 R CA 1.396 57.392 56.100 -0.173 0.000 0.968 169 R CB -0.451 29.761 30.300 -0.146 0.000 0.861 169 R HN 0.423 nan 8.270 nan 0.000 0.440 170 R N 0.254 120.584 120.500 -0.284 0.000 2.073 170 R HA -0.165 4.189 4.340 0.023 0.000 0.234 170 R C 1.754 177.974 176.300 -0.133 0.000 1.134 170 R CA 1.528 57.469 56.100 -0.265 0.000 0.952 170 R CB -0.163 29.888 30.300 -0.415 0.000 0.850 170 R HN 0.179 nan 8.270 nan 0.000 0.433 171 Y N 0.937 121.155 120.300 -0.137 0.000 2.200 171 Y HA -0.134 4.429 4.550 0.021 0.000 0.290 171 Y C 2.203 177.750 175.900 -0.589 0.000 1.137 171 Y CA 0.717 58.618 58.100 -0.332 0.000 1.163 171 Y CB -0.732 37.509 38.460 -0.366 0.000 0.988 171 Y HN 0.043 nan 8.280 nan 0.000 0.518 172 L N -0.319 120.724 121.223 -0.299 0.000 2.083 172 L HA -0.215 4.138 4.340 0.023 0.000 0.209 172 L C 2.466 179.153 176.870 -0.305 0.000 1.083 172 L CA 1.777 56.389 54.840 -0.380 0.000 0.752 172 L CB -0.369 41.466 42.059 -0.373 0.000 0.899 172 L HN 0.144 nan 8.230 nan 0.000 0.433 173 E N 0.425 120.494 120.200 -0.217 0.000 2.051 173 E HA -0.161 4.203 4.350 0.023 0.000 0.189 173 E C 1.916 178.437 176.600 -0.132 0.000 0.979 173 E CA 1.194 57.503 56.400 -0.153 0.000 0.803 173 E CB -0.015 29.614 29.700 -0.118 0.000 0.761 173 E HN 0.281 nan 8.360 nan 0.000 0.451 174 N N -0.167 118.465 118.700 -0.113 0.000 2.166 174 N HA -0.057 4.696 4.740 0.023 0.000 0.186 174 N C 1.174 176.634 175.510 -0.084 0.000 1.019 174 N CA 1.478 54.510 53.050 -0.029 0.000 0.856 174 N CB -0.358 38.196 38.487 0.112 0.000 0.993 174 N HN 0.264 nan 8.380 nan 0.000 0.426 175 G N 0.640 109.202 108.800 -0.398 0.000 3.707 175 G HA2 0.036 4.010 3.960 0.023 0.000 0.286 175 G HA3 0.036 4.010 3.960 0.023 0.000 0.286 175 G C 1.110 175.773 174.900 -0.394 0.000 1.112 175 G CA -0.293 44.441 45.100 -0.610 0.000 0.861 175 G HN 0.357 nan 8.290 nan 0.000 0.534 176 K N 0.323 120.583 120.400 -0.233 0.000 2.152 176 K HA -0.081 4.253 4.320 0.023 0.000 0.206 176 K C 1.455 178.004 176.600 -0.085 0.000 1.048 176 K CA 1.301 57.494 56.287 -0.156 0.000 0.933 176 K CB -0.075 32.361 32.500 -0.108 0.000 0.721 176 K HN 0.315 nan 8.250 nan 0.000 0.447 177 E N 0.586 120.752 120.200 -0.057 0.000 2.338 177 E HA -0.097 4.266 4.350 0.023 0.000 0.197 177 E C 1.419 178.013 176.600 -0.010 0.000 1.007 177 E CA 1.561 57.952 56.400 -0.014 0.000 0.849 177 E CB 0.142 29.845 29.700 0.006 0.000 0.774 177 E HN 0.718 nan 8.360 nan 0.000 0.506 178 T N -2.262 112.267 114.554 -0.041 0.000 3.138 178 T HA 0.116 4.480 4.350 0.023 0.000 0.245 178 T C 1.951 176.606 174.700 -0.076 0.000 0.982 178 T CA -0.338 61.726 62.100 -0.059 0.000 1.134 178 T CB -0.387 68.466 68.868 -0.024 0.000 1.032 178 T HN -0.025 nan 8.240 nan 0.000 0.442 179 L N 0.875 122.036 121.223 -0.104 0.000 2.093 179 L HA 0.071 4.425 4.340 0.023 0.000 0.208 179 L C 2.264 179.204 176.870 0.118 0.000 1.085 179 L CA 1.306 56.136 54.840 -0.016 0.000 0.755 179 L CB -0.533 41.373 42.059 -0.255 0.000 0.904 179 L HN 0.338 nan 8.230 nan 0.000 0.435 180 Q N -0.192 119.627 119.800 0.031 0.000 2.201 180 Q HA 0.160 4.514 4.340 0.023 0.000 0.236 180 Q C 0.070 176.141 176.000 0.118 0.000 0.857 180 Q CA -0.101 55.763 55.803 0.101 0.000 1.025 180 Q CB 0.640 29.383 28.738 0.007 0.000 1.124 180 Q HN 0.215 nan 8.270 nan 0.000 0.473 181 R N 1.038 121.623 120.500 0.142 0.000 2.337 181 R HA 0.528 4.882 4.340 0.023 0.000 0.319 181 R C -1.277 175.175 176.300 0.253 0.000 0.954 181 R CA -0.240 55.947 56.100 0.146 0.000 0.840 181 R CB 1.028 31.381 30.300 0.089 0.000 1.164 181 R HN 0.073 nan 8.270 nan 0.000 0.472 182 A N 4.415 127.381 122.820 0.243 0.000 2.302 182 A HA 0.246 4.580 4.320 0.023 0.000 0.295 182 A C -0.793 176.983 177.584 0.320 0.000 1.235 182 A CA -0.556 51.671 52.037 0.316 0.000 0.876 182 A CB 0.439 19.555 19.000 0.193 0.000 1.133 182 A HN 0.706 nan 8.150 nan 0.000 0.533 183 D N 5.148 125.794 120.400 0.409 0.000 2.317 183 D HA 0.353 5.007 4.640 0.023 0.000 0.234 183 D C -2.404 174.083 176.300 0.312 0.000 1.112 183 D CA -1.092 53.094 54.000 0.310 0.000 0.840 183 D CB 1.397 42.359 40.800 0.271 0.000 1.078 183 D HN 0.321 nan 8.370 nan 0.000 0.486 184 P HA 0.157 nan 4.420 nan 0.000 0.272 184 P C -2.576 174.769 177.300 0.075 0.000 1.223 184 P CA -1.306 61.886 63.100 0.153 0.000 0.784 184 P CB -0.015 31.770 31.700 0.141 0.000 0.923 185 P HA 0.155 nan 4.420 nan 0.000 0.275 185 P C -0.452 176.922 177.300 0.123 0.000 1.227 185 P CA 0.021 63.179 63.100 0.097 0.000 0.781 185 P CB 0.651 32.303 31.700 -0.081 0.000 0.906 186 K N 1.711 122.218 120.400 0.179 0.000 2.276 186 K HA 0.355 4.689 4.320 0.023 0.000 0.285 186 K C 0.454 177.189 176.600 0.225 0.000 1.062 186 K CA -0.201 56.185 56.287 0.167 0.000 0.918 186 K CB 0.449 33.039 32.500 0.149 0.000 1.055 186 K HN 0.505 nan 8.250 nan 0.000 0.477 187 T N 0.515 115.189 114.554 0.201 0.000 2.863 187 T HA 0.464 4.828 4.350 0.023 0.000 0.285 187 T C -0.569 174.308 174.700 0.295 0.000 1.009 187 T CA -0.940 61.292 62.100 0.221 0.000 0.989 187 T CB 1.425 70.356 68.868 0.105 0.000 1.004 187 T HN 0.784 nan 8.240 nan 0.000 0.455 188 H N -0.383 118.810 119.070 0.206 0.000 3.014 188 H HA 0.640 5.210 4.556 0.023 0.000 0.337 188 H C -2.101 173.418 175.328 0.319 0.000 1.320 188 H CA -1.030 55.141 56.048 0.204 0.000 1.128 188 H CB 1.135 30.985 29.762 0.146 0.000 1.862 188 H HN 0.552 nan 8.280 nan 0.000 0.536 189 V N 2.128 122.234 119.914 0.320 0.000 2.448 189 V HA 0.398 4.532 4.120 0.023 0.000 0.295 189 V C 0.413 176.772 176.094 0.443 0.000 1.025 189 V CA -0.315 62.204 62.300 0.366 0.000 0.859 189 V CB 1.392 33.482 31.823 0.445 0.000 0.988 189 V HN 1.004 nan 8.190 nan 0.000 0.431 190 T N 0.573 115.341 114.554 0.356 0.000 2.925 190 T HA 0.526 4.890 4.350 0.023 0.000 0.285 190 T C -0.652 173.965 174.700 -0.138 0.000 1.021 190 T CA -0.632 61.581 62.100 0.187 0.000 1.042 190 T CB 1.801 70.811 68.868 0.236 0.000 1.037 190 T HN 0.715 nan 8.240 nan 0.000 0.481 191 H N 1.204 119.945 119.070 -0.549 0.000 2.589 191 H HA 0.339 4.909 4.556 0.023 0.000 0.335 191 H C -1.332 173.532 175.328 -0.772 0.000 1.019 191 H CA -0.485 55.087 56.048 -0.794 0.000 1.213 191 H CB 0.826 29.808 29.762 -1.300 0.000 1.472 191 H HN 0.865 nan 8.280 nan 0.000 0.508 192 H N 5.558 124.290 119.070 -0.564 0.000 2.887 192 H HA 0.261 4.831 4.556 0.023 0.000 0.300 192 H C -2.459 172.607 175.328 -0.436 0.000 1.038 192 H CA -1.766 54.070 56.048 -0.353 0.000 1.352 192 H CB 1.422 31.039 29.762 -0.242 0.000 1.473 192 H HN 0.489 nan 8.280 nan 0.000 0.503 193 P HA -0.087 nan 4.420 nan 0.000 0.267 193 P C 0.904 178.128 177.300 -0.127 0.000 1.205 193 P CA -0.009 62.980 63.100 -0.186 0.000 0.765 193 P CB 1.207 32.865 31.700 -0.069 0.000 0.828 194 V N 0.795 120.626 119.914 -0.139 0.000 3.212 194 V HA 0.202 4.336 4.120 0.023 0.000 0.244 194 V C 0.602 176.645 176.094 -0.084 0.000 1.151 194 V CA 1.302 63.538 62.300 -0.105 0.000 1.119 194 V CB -0.253 31.502 31.823 -0.113 0.000 0.838 194 V HN 0.620 nan 8.190 nan 0.000 0.470 195 S N -1.153 114.491 115.700 -0.093 0.000 2.790 195 S HA 0.426 4.910 4.470 0.023 0.000 0.292 195 S C 0.043 174.559 174.600 -0.140 0.000 1.197 195 S CA 0.178 58.324 58.200 -0.090 0.000 0.851 195 S CB 1.167 64.330 63.200 -0.061 0.000 1.217 195 S HN 0.056 nan 8.310 nan 0.000 0.526 196 D N 0.313 120.583 120.400 -0.216 0.000 2.264 196 D HA 0.054 4.708 4.640 0.023 0.000 0.208 196 D C 0.602 176.487 176.300 -0.690 0.000 0.966 196 D CA 1.343 55.064 54.000 -0.465 0.000 0.864 196 D CB -0.124 40.313 40.800 -0.604 0.000 0.933 196 D HN 0.617 nan 8.370 nan 0.000 0.499 197 H N -1.088 117.970 119.070 -0.020 0.000 3.007 197 H HA 0.373 4.943 4.556 0.023 0.000 0.251 197 H C -0.167 175.138 175.328 -0.038 0.000 1.188 197 H CA -0.133 55.905 56.048 -0.017 0.000 1.017 197 H CB 1.137 30.894 29.762 -0.008 0.000 1.805 197 H HN 0.110 nan 8.280 nan 0.000 0.659 198 E N 0.822 121.016 120.200 -0.009 0.000 2.340 198 E HA 0.747 5.111 4.350 0.023 0.000 0.273 198 E C -1.086 175.421 176.600 -0.154 0.000 0.891 198 E CA -0.915 55.442 56.400 -0.072 0.000 0.757 198 E CB 3.249 32.907 29.700 -0.069 0.000 1.231 198 E HN 0.256 nan 8.360 nan 0.000 0.439 199 A N 1.306 123.978 122.820 -0.248 0.000 2.549 199 A HA 0.610 4.944 4.320 0.023 0.000 0.297 199 A C -0.856 176.440 177.584 -0.481 0.000 1.061 199 A CA -0.679 51.106 52.037 -0.419 0.000 0.690 199 A CB 1.850 20.462 19.000 -0.647 0.000 1.287 199 A HN 0.415 nan 8.150 nan 0.000 0.402 200 T N 2.388 116.657 114.554 -0.474 0.000 2.771 200 T HA 0.501 4.865 4.350 0.023 0.000 0.291 200 T C -0.231 174.174 174.700 -0.492 0.000 0.954 200 T CA 0.075 61.929 62.100 -0.411 0.000 1.045 200 T CB 0.052 68.768 68.868 -0.254 0.000 0.917 200 T HN 0.406 nan 8.240 nan 0.000 0.484 201 L N 4.010 124.906 121.223 -0.545 0.000 2.272 201 L HA 0.531 4.885 4.340 0.023 0.000 0.289 201 L C 0.529 177.279 176.870 -0.201 0.000 1.032 201 L CA -0.636 53.932 54.840 -0.454 0.000 0.810 201 L CB 1.055 42.665 42.059 -0.748 0.000 1.205 201 L HN 0.425 nan 8.230 nan 0.000 0.422 202 R N 3.102 123.631 120.500 0.049 0.000 2.360 202 R HA 0.372 4.726 4.340 0.023 0.000 0.318 202 R C -1.174 175.247 176.300 0.201 0.000 0.950 202 R CA -0.454 55.686 56.100 0.067 0.000 0.837 202 R CB 1.465 31.620 30.300 -0.241 0.000 1.165 202 R HN 0.677 nan 8.270 nan 0.000 0.458 203 c N 6.851 125.627 118.600 0.294 0.000 2.265 203 c HA 0.479 5.063 4.570 0.023 0.000 0.332 203 c C -0.769 173.298 174.090 -0.038 0.000 1.248 203 c CA -0.665 55.721 56.329 0.094 0.000 1.727 203 c CB -0.768 41.615 42.510 -0.210 0.000 2.348 203 c HN 0.875 nan 8.230 nan 0.000 0.519 204 W N 4.420 125.677 121.300 -0.072 0.000 2.417 204 W HA 0.592 5.265 4.660 0.023 0.000 0.317 204 W C 0.076 176.629 176.519 0.056 0.000 1.121 204 W CA -0.353 56.982 57.345 -0.016 0.000 1.208 204 W CB 1.271 30.549 29.460 -0.303 0.000 1.253 204 W HN 0.882 nan 8.180 nan 0.000 0.533 205 A N 4.608 127.676 122.820 0.413 0.000 2.353 205 A HA 0.868 5.202 4.320 0.023 0.000 0.299 205 A C -1.487 176.451 177.584 0.591 0.000 1.089 205 A CA -0.605 51.652 52.037 0.366 0.000 0.736 205 A CB 0.580 19.647 19.000 0.113 0.000 1.195 205 A HN 0.669 nan 8.150 nan 0.000 0.447 206 L N 1.354 122.876 121.223 0.498 0.000 2.422 206 L HA 0.727 5.081 4.340 0.023 0.000 0.264 206 L C 1.063 178.097 176.870 0.273 0.000 0.984 206 L CA -0.212 54.852 54.840 0.374 0.000 0.819 206 L CB 2.249 44.486 42.059 0.297 0.000 1.330 206 L HN 1.308 nan 8.230 nan 0.000 0.410 207 G N 1.733 110.597 108.800 0.108 0.000 2.176 207 G HA2 -0.294 3.680 3.960 0.023 0.000 0.252 207 G HA3 -0.294 3.680 3.960 0.023 0.000 0.252 207 G C -0.271 174.701 174.900 0.120 0.000 1.024 207 G CA 0.501 45.641 45.100 0.066 0.000 0.755 207 G HN 0.572 nan 8.290 nan 0.000 0.507 208 F N -1.035 118.979 119.950 0.106 0.000 2.397 208 F HA 0.844 5.385 4.527 0.023 0.000 0.331 208 F C -0.216 175.778 175.800 0.324 0.000 1.090 208 F CA -2.579 55.450 58.000 0.049 0.000 1.065 208 F CB 1.121 39.915 39.000 -0.343 0.000 1.184 208 F HN 0.147 nan 8.300 nan 0.000 0.499 209 Y N 3.978 124.552 120.300 0.457 0.000 2.479 209 Y HA 0.522 5.087 4.550 0.024 0.000 0.338 209 Y C -2.803 173.434 175.900 0.563 0.000 1.055 209 Y CA -2.544 55.860 58.100 0.506 0.000 1.023 209 Y CB 2.468 41.127 38.460 0.332 0.000 1.287 209 Y HN 0.525 nan 8.280 nan 0.000 0.447 210 P HA 0.163 nan 4.420 nan 0.000 0.286 210 P C -0.116 177.174 177.300 -0.017 0.000 1.293 210 P CA 0.376 63.066 63.100 -0.685 0.000 0.770 210 P CB 0.883 32.231 31.700 -0.588 0.000 1.206 211 A N -0.869 121.718 122.820 -0.389 0.000 2.019 211 A HA -0.130 4.204 4.320 0.023 0.000 0.219 211 A C 1.143 178.720 177.584 -0.011 0.000 1.164 211 A CA 1.096 52.836 52.037 -0.496 0.000 0.644 211 A CB -1.195 17.061 19.000 -1.241 0.000 0.805 211 A HN 0.604 nan 8.150 nan 0.000 0.449 212 E N -0.080 120.074 120.200 -0.077 0.000 2.493 212 E HA 0.355 4.719 4.350 0.023 0.000 0.255 212 E C -0.542 176.055 176.600 -0.004 0.000 0.999 212 E CA 0.488 56.847 56.400 -0.069 0.000 0.934 212 E CB -0.090 29.532 29.700 -0.130 0.000 0.940 212 E HN 0.420 nan 8.360 nan 0.000 0.473 213 I N 3.054 123.593 120.570 -0.053 0.000 2.908 213 I HA 0.309 4.492 4.170 0.023 0.000 0.300 213 I C -1.374 174.675 176.117 -0.113 0.000 1.385 213 I CA -0.381 60.851 61.300 -0.114 0.000 1.004 213 I CB 2.264 40.017 38.000 -0.412 0.000 1.309 213 I HN 0.444 nan 8.210 nan 0.000 0.449 214 T N 6.947 121.436 114.554 -0.108 0.000 2.791 214 T HA 0.556 4.920 4.350 0.023 0.000 0.288 214 T C -0.704 173.939 174.700 -0.094 0.000 0.999 214 T CA -0.371 61.678 62.100 -0.085 0.000 0.952 214 T CB 0.916 69.747 68.868 -0.063 0.000 0.938 214 T HN 0.267 nan 8.240 nan 0.000 0.444 215 L N 4.279 125.448 121.223 -0.090 0.000 2.325 215 L HA 0.656 5.010 4.340 0.023 0.000 0.281 215 L C 0.183 177.012 176.870 -0.069 0.000 1.004 215 L CA -0.693 54.086 54.840 -0.102 0.000 0.823 215 L CB 1.684 43.679 42.059 -0.106 0.000 1.236 215 L HN 0.759 nan 8.230 nan 0.000 0.415 216 T N -1.934 112.572 114.554 -0.079 0.000 2.912 216 T HA 0.504 4.868 4.350 0.023 0.000 0.299 216 T C -1.187 173.502 174.700 -0.019 0.000 1.052 216 T CA -0.719 61.384 62.100 0.005 0.000 0.996 216 T CB 1.348 70.238 68.868 0.037 0.000 1.070 216 T HN 0.344 nan 8.240 nan 0.000 0.465 217 W N 1.260 122.645 121.300 0.142 0.000 2.469 217 W HA 0.568 5.242 4.660 0.023 0.000 0.320 217 W C 0.282 176.917 176.519 0.194 0.000 1.086 217 W CA -0.546 56.912 57.345 0.189 0.000 1.211 217 W CB 1.657 31.227 29.460 0.182 0.000 1.298 217 W HN 0.595 nan 8.180 nan 0.000 0.525 218 Q N 2.813 122.932 119.800 0.531 0.000 2.365 218 Q HA 0.445 4.799 4.340 0.023 0.000 0.269 218 Q C -0.718 175.379 176.000 0.161 0.000 1.061 218 Q CA -1.226 54.761 55.803 0.306 0.000 0.816 218 Q CB 2.930 31.836 28.738 0.280 0.000 1.325 218 Q HN 0.371 nan 8.270 nan 0.000 0.446 219 R N 2.297 122.763 120.500 -0.057 0.000 2.360 219 R HA 0.150 4.504 4.340 0.023 0.000 0.318 219 R C -1.018 175.174 176.300 -0.181 0.000 0.950 219 R CA -0.103 55.765 56.100 -0.386 0.000 0.837 219 R CB 0.552 30.516 30.300 -0.561 0.000 1.165 219 R HN 0.669 nan 8.270 nan 0.000 0.458 220 D N 3.448 123.761 120.400 -0.145 0.000 2.945 220 D HA -0.179 4.475 4.640 0.023 0.000 0.225 220 D C 0.625 176.917 176.300 -0.014 0.000 1.158 220 D CA 1.800 55.765 54.000 -0.059 0.000 0.805 220 D CB -1.186 39.578 40.800 -0.060 0.000 1.098 220 D HN 1.070 nan 8.370 nan 0.000 0.426 221 G N -0.030 108.780 108.800 0.017 0.000 2.136 221 G HA2 -0.334 3.639 3.960 0.023 0.000 0.242 221 G HA3 -0.334 3.639 3.960 0.023 0.000 0.242 221 G C -0.048 174.855 174.900 0.005 0.000 0.989 221 G CA 0.485 45.605 45.100 0.032 0.000 0.682 221 G HN 0.610 nan 8.290 nan 0.000 0.522 222 E N 0.594 120.797 120.200 0.005 0.000 2.199 222 E HA 0.417 4.781 4.350 0.023 0.000 0.265 222 E C -0.852 175.766 176.600 0.030 0.000 0.882 222 E CA -0.914 55.487 56.400 0.002 0.000 0.759 222 E CB 0.849 30.546 29.700 -0.006 0.000 1.148 222 E HN 0.131 nan 8.360 nan 0.000 0.412 223 D N 3.245 123.660 120.400 0.026 0.000 2.493 223 D HA -0.033 4.621 4.640 0.023 0.000 0.240 223 D C -0.087 176.263 176.300 0.083 0.000 1.142 223 D CA 0.612 54.647 54.000 0.057 0.000 0.872 223 D CB 0.667 41.482 40.800 0.025 0.000 1.173 223 D HN 0.279 nan 8.370 nan 0.000 0.467 224 Q N 1.836 121.720 119.800 0.141 0.000 2.465 224 Q HA 0.093 4.447 4.340 0.023 0.000 0.361 224 Q C 0.832 176.909 176.000 0.128 0.000 0.957 224 Q CA -0.100 55.791 55.803 0.147 0.000 1.065 224 Q CB 0.257 29.130 28.738 0.225 0.000 1.274 224 Q HN 0.441 nan 8.270 nan 0.000 0.421 225 T N 0.120 114.728 114.554 0.089 0.000 2.720 225 T HA -0.225 4.139 4.350 0.023 0.000 0.268 225 T C 1.694 176.429 174.700 0.057 0.000 1.037 225 T CA 1.571 63.712 62.100 0.069 0.000 1.144 225 T CB 0.188 69.080 68.868 0.041 0.000 0.864 225 T HN 0.236 nan 8.240 nan 0.000 0.444 226 Q N 0.943 120.772 119.800 0.049 0.000 2.230 226 Q HA -0.057 4.297 4.340 0.023 0.000 0.202 226 Q C 1.390 177.413 176.000 0.039 0.000 0.963 226 Q CA 1.179 57.004 55.803 0.036 0.000 0.866 226 Q CB -0.087 28.668 28.738 0.029 0.000 0.931 226 Q HN 0.437 nan 8.270 nan 0.000 0.452 227 D N -0.840 119.592 120.400 0.054 0.000 2.369 227 D HA 0.062 4.716 4.640 0.023 0.000 0.211 227 D C -0.419 175.910 176.300 0.048 0.000 1.077 227 D CA 0.233 54.260 54.000 0.044 0.000 0.842 227 D CB 0.538 41.369 40.800 0.051 0.000 0.947 227 D HN 0.069 nan 8.370 nan 0.000 0.509 228 T N 1.130 115.734 114.554 0.084 0.000 2.767 228 T HA 0.141 4.504 4.350 0.023 0.000 0.288 228 T C 0.101 174.856 174.700 0.093 0.000 0.963 228 T CA -0.420 61.754 62.100 0.123 0.000 1.019 228 T CB 2.167 71.163 68.868 0.213 0.000 0.923 228 T HN -0.040 nan 8.240 nan 0.000 0.468 229 E N 3.910 124.175 120.200 0.108 0.000 2.152 229 E HA 0.307 4.671 4.350 0.023 0.000 0.285 229 E C -1.067 175.561 176.600 0.046 0.000 1.043 229 E CA -0.411 56.041 56.400 0.086 0.000 0.839 229 E CB 0.406 30.196 29.700 0.150 0.000 1.069 229 E HN 0.506 nan 8.360 nan 0.000 0.399 230 L N 6.187 127.361 121.223 -0.081 0.000 2.316 230 L HA 0.286 4.640 4.340 0.023 0.000 0.280 230 L C -0.235 176.422 176.870 -0.355 0.000 1.006 230 L CA -0.996 53.727 54.840 -0.195 0.000 0.836 230 L CB 1.602 43.604 42.059 -0.095 0.000 1.221 230 L HN 0.435 nan 8.230 nan 0.000 0.418 231 V N 0.169 119.664 119.914 -0.698 0.000 2.924 231 V HA 0.258 4.392 4.120 0.023 0.000 0.305 231 V C 0.425 176.297 176.094 -0.369 0.000 1.073 231 V CA -0.772 61.143 62.300 -0.642 0.000 1.098 231 V CB 1.028 32.235 31.823 -1.027 0.000 1.000 231 V HN 0.827 nan 8.190 nan 0.000 0.484 232 E N 1.666 121.723 120.200 -0.238 0.000 2.452 232 E HA 0.070 4.434 4.350 0.023 0.000 0.261 232 E C -0.057 176.483 176.600 -0.100 0.000 0.987 232 E CA -0.215 56.104 56.400 -0.136 0.000 0.926 232 E CB 0.479 30.124 29.700 -0.092 0.000 0.934 232 E HN 0.896 nan 8.360 nan 0.000 0.452 233 T N 5.508 120.039 114.554 -0.038 0.000 2.908 233 T HA 0.050 4.413 4.350 0.023 0.000 0.301 233 T C 0.087 174.848 174.700 0.101 0.000 1.019 233 T CA 0.219 62.355 62.100 0.059 0.000 1.152 233 T CB 0.076 68.982 68.868 0.064 0.000 0.966 233 T HN 0.441 nan 8.240 nan 0.000 0.540 234 R N 3.190 123.792 120.500 0.170 0.000 2.686 234 R HA 0.573 4.927 4.340 0.023 0.000 0.286 234 R C -3.260 173.164 176.300 0.207 0.000 0.969 234 R CA -2.523 53.678 56.100 0.169 0.000 0.898 234 R CB 1.451 31.806 30.300 0.092 0.000 1.183 234 R HN 0.265 nan 8.270 nan 0.000 0.456 235 P HA 0.096 nan 4.420 nan 0.000 0.280 235 P C -0.057 177.151 177.300 -0.154 0.000 1.244 235 P CA -0.189 62.793 63.100 -0.197 0.000 0.784 235 P CB 1.669 33.276 31.700 -0.155 0.000 0.913 236 A N 3.102 125.781 122.820 -0.234 0.000 2.067 236 A HA 0.299 4.633 4.320 0.023 0.000 0.217 236 A C 1.670 179.188 177.584 -0.109 0.000 1.156 236 A CA 1.377 53.339 52.037 -0.124 0.000 0.683 236 A CB -1.186 17.742 19.000 -0.119 0.000 0.808 236 A HN 0.689 nan 8.150 nan 0.000 0.455 237 G N -0.035 108.673 108.800 -0.154 0.000 2.195 237 G HA2 -0.238 3.736 3.960 0.023 0.000 0.224 237 G HA3 -0.238 3.736 3.960 0.023 0.000 0.224 237 G C 0.181 175.018 174.900 -0.104 0.000 0.990 237 G CA 0.661 45.696 45.100 -0.109 0.000 0.639 237 G HN 0.845 nan 8.290 nan 0.000 0.514 238 D N -0.197 120.130 120.400 -0.121 0.000 2.559 238 D HA 0.338 4.992 4.640 0.023 0.000 0.234 238 D C 1.274 177.507 176.300 -0.111 0.000 1.226 238 D CA 0.340 54.283 54.000 -0.094 0.000 0.830 238 D CB -0.219 40.541 40.800 -0.067 0.000 1.028 238 D HN 1.093 nan 8.370 nan 0.000 0.492 239 R N -1.335 119.072 120.500 -0.155 0.000 3.415 239 R HA -0.240 4.114 4.340 0.023 0.000 0.433 239 R C -0.318 175.847 176.300 -0.225 0.000 0.524 239 R CA 1.754 57.762 56.100 -0.154 0.000 1.484 239 R CB -2.944 27.283 30.300 -0.122 0.000 2.053 239 R HN 0.344 nan 8.270 nan 0.000 0.346 240 T N -1.324 113.083 114.554 -0.245 0.000 2.824 240 T HA 0.678 5.042 4.350 0.023 0.000 0.277 240 T C 0.060 174.386 174.700 -0.623 0.000 0.975 240 T CA -0.398 61.566 62.100 -0.228 0.000 0.966 240 T CB 0.905 69.722 68.868 -0.086 0.000 1.054 240 T HN 0.213 nan 8.240 nan 0.000 0.533 241 F N -0.350 119.334 119.950 -0.443 0.000 2.611 241 F HA 0.579 5.120 4.527 0.023 0.000 0.324 241 F C 0.391 175.660 175.800 -0.884 0.000 1.061 241 F CA -1.028 56.585 58.000 -0.644 0.000 0.954 241 F CB 2.439 41.015 39.000 -0.707 0.000 1.301 241 F HN 0.562 nan 8.300 nan 0.000 0.482 242 Q N 1.223 120.929 119.800 -0.157 0.000 2.397 242 Q HA 0.630 4.984 4.340 0.023 0.000 0.275 242 Q C -1.391 174.808 176.000 0.332 0.000 1.090 242 Q CA -1.260 54.636 55.803 0.155 0.000 0.809 242 Q CB 3.657 32.536 28.738 0.234 0.000 1.362 242 Q HN 0.506 nan 8.270 nan 0.000 0.431 243 K N 1.637 122.307 120.400 0.451 0.000 2.562 243 K HA 0.500 4.834 4.320 0.023 0.000 0.267 243 K C -1.968 174.713 176.600 0.135 0.000 0.938 243 K CA -0.631 55.774 56.287 0.196 0.000 0.840 243 K CB 1.895 34.520 32.500 0.208 0.000 1.390 243 K HN 0.744 nan 8.250 nan 0.000 0.428 244 W N 1.066 122.278 121.300 -0.148 0.000 3.033 244 W HA 0.811 5.484 4.660 0.023 0.000 0.336 244 W C -1.849 174.553 176.519 -0.196 0.000 1.173 244 W CA -1.111 56.028 57.345 -0.344 0.000 1.185 244 W CB 1.334 30.223 29.460 -0.952 0.000 1.425 244 W HN 0.661 nan 8.180 nan 0.000 0.536 245 A N 1.673 124.675 122.820 0.304 0.000 2.343 245 A HA 0.850 5.184 4.320 0.023 0.000 0.308 245 A C -1.173 176.796 177.584 0.641 0.000 1.092 245 A CA -0.601 51.665 52.037 0.382 0.000 0.751 245 A CB 1.172 20.308 19.000 0.226 0.000 1.203 245 A HN 1.163 nan 8.150 nan 0.000 0.452 246 A N 1.391 124.527 122.820 0.526 0.000 2.365 246 A HA 0.813 5.147 4.320 0.023 0.000 0.318 246 A C -1.037 176.517 177.584 -0.050 0.000 1.091 246 A CA -0.660 51.500 52.037 0.205 0.000 0.763 246 A CB 1.629 20.679 19.000 0.083 0.000 1.248 246 A HN 1.926 nan 8.150 nan 0.000 0.442 247 V N 2.816 122.463 119.914 -0.445 0.000 2.760 247 V HA 0.547 4.681 4.120 0.023 0.000 0.309 247 V C -0.952 174.835 176.094 -0.511 0.000 1.077 247 V CA -0.488 61.524 62.300 -0.480 0.000 0.910 247 V CB 2.146 33.578 31.823 -0.652 0.000 1.008 247 V HN 0.779 nan 8.190 nan 0.000 0.424 248 V N 7.275 126.985 119.914 -0.340 0.000 2.408 248 V HA 0.433 4.567 4.120 0.023 0.000 0.267 248 V C 0.136 176.016 176.094 -0.357 0.000 1.047 248 V CA -0.036 62.074 62.300 -0.317 0.000 0.937 248 V CB 1.258 32.968 31.823 -0.187 0.000 0.999 248 V HN 0.831 nan 8.190 nan 0.000 0.472 249 V N 4.250 123.897 119.914 -0.446 0.000 2.667 249 V HA 0.741 4.875 4.120 0.023 0.000 0.308 249 V C -2.730 173.247 176.094 -0.195 0.000 1.048 249 V CA -2.977 59.056 62.300 -0.445 0.000 0.928 249 V CB 1.840 33.172 31.823 -0.818 0.000 1.004 249 V HN 0.638 nan 8.190 nan 0.000 0.444 250 P HA 0.240 nan 4.420 nan 0.000 0.271 250 P C -0.176 177.140 177.300 0.028 0.000 1.216 250 P CA 0.275 63.381 63.100 0.010 0.000 0.771 250 P CB 0.537 32.271 31.700 0.057 0.000 0.864 251 S N 2.214 117.945 115.700 0.053 0.000 2.537 251 S HA 0.353 4.837 4.470 0.023 0.000 0.286 251 S C 1.559 176.226 174.600 0.111 0.000 1.299 251 S CA 1.041 59.289 58.200 0.080 0.000 1.067 251 S CB -0.402 62.852 63.200 0.089 0.000 0.864 251 S HN 0.895 nan 8.310 nan 0.000 0.494 252 G N 3.057 111.933 108.800 0.126 0.000 2.213 252 G HA2 -0.218 3.756 3.960 0.023 0.000 0.236 252 G HA3 -0.218 3.756 3.960 0.023 0.000 0.236 252 G C 0.282 175.266 174.900 0.140 0.000 0.991 252 G CA 0.142 45.320 45.100 0.130 0.000 0.629 252 G HN 0.667 nan 8.290 nan 0.000 0.517 253 E N 0.080 120.372 120.200 0.153 0.000 2.501 253 E HA 0.263 4.627 4.350 0.023 0.000 0.200 253 E C 1.580 178.358 176.600 0.297 0.000 1.016 253 E CA 0.015 56.534 56.400 0.198 0.000 0.921 253 E CB 0.216 30.039 29.700 0.206 0.000 1.034 253 E HN 0.534 nan 8.360 nan 0.000 0.468 254 E N 0.857 121.214 120.200 0.261 0.000 2.118 254 E HA -0.187 4.177 4.350 0.023 0.000 0.195 254 E C 1.615 178.454 176.600 0.398 0.000 0.992 254 E CA 0.953 57.540 56.400 0.312 0.000 0.804 254 E CB 0.114 30.049 29.700 0.393 0.000 0.741 254 E HN 0.092 nan 8.360 nan 0.000 0.458 255 Q N -0.035 119.949 119.800 0.307 0.000 2.472 255 Q HA 0.022 4.376 4.340 0.023 0.000 0.208 255 Q C 1.326 177.448 176.000 0.204 0.000 0.958 255 Q CA 0.540 56.487 55.803 0.240 0.000 0.932 255 Q CB 0.167 28.998 28.738 0.155 0.000 1.007 255 Q HN 0.309 nan 8.270 nan 0.000 0.508 256 R N -0.709 119.918 120.500 0.212 0.000 2.299 256 R HA 0.044 4.398 4.340 0.023 0.000 0.197 256 R C -0.140 176.137 176.300 -0.039 0.000 0.971 256 R CA 0.221 56.352 56.100 0.051 0.000 1.030 256 R CB 0.303 30.577 30.300 -0.044 0.000 0.932 256 R HN 0.150 nan 8.270 nan 0.000 0.477 257 Y N 0.666 121.079 120.300 0.187 0.000 2.341 257 Y HA 0.195 4.759 4.550 0.023 0.000 0.337 257 Y C 0.461 176.615 175.900 0.424 0.000 1.014 257 Y CA -0.681 57.595 58.100 0.294 0.000 1.111 257 Y CB 1.892 40.456 38.460 0.174 0.000 1.194 257 Y HN -0.124 nan 8.280 nan 0.000 0.462 258 T N -0.481 114.390 114.554 0.527 0.000 2.861 258 T HA 0.439 4.802 4.350 0.023 0.000 0.287 258 T C -0.840 173.795 174.700 -0.107 0.000 1.003 258 T CA -0.834 61.377 62.100 0.185 0.000 0.977 258 T CB 1.015 69.870 68.868 -0.022 0.000 0.996 258 T HN 0.756 nan 8.240 nan 0.000 0.448 259 c N 3.788 122.015 118.600 -0.622 0.000 2.350 259 c HA 0.693 5.277 4.570 0.023 0.000 0.348 259 c C -0.592 173.087 174.090 -0.684 0.000 1.260 259 c CA -0.238 55.517 56.329 -0.955 0.000 1.966 259 c CB -1.102 40.635 42.510 -1.288 0.000 2.380 259 c HN 1.040 nan 8.230 nan 0.000 0.535 260 H N 2.851 121.746 119.070 -0.290 0.000 2.505 260 H HA 0.604 5.174 4.556 0.023 0.000 0.338 260 H C -0.544 174.689 175.328 -0.158 0.000 1.057 260 H CA -0.405 55.546 56.048 -0.161 0.000 1.202 260 H CB 1.559 31.261 29.762 -0.099 0.000 1.466 260 H HN 0.509 nan 8.280 nan 0.000 0.499 261 V N 3.712 123.609 119.914 -0.029 0.000 2.448 261 V HA 0.331 4.465 4.120 0.023 0.000 0.295 261 V C -0.426 175.655 176.094 -0.023 0.000 1.025 261 V CA -0.835 61.430 62.300 -0.059 0.000 0.859 261 V CB 1.532 33.306 31.823 -0.081 0.000 0.988 261 V HN 0.768 nan 8.190 nan 0.000 0.431 262 Q N 3.250 123.029 119.800 -0.036 0.000 2.325 262 Q HA 0.668 5.022 4.340 0.023 0.000 0.270 262 Q C -1.243 174.758 176.000 0.002 0.000 1.020 262 Q CA -0.578 55.214 55.803 -0.018 0.000 0.785 262 Q CB 2.539 31.258 28.738 -0.033 0.000 1.259 262 Q HN 0.888 nan 8.270 nan 0.000 0.452 263 H N 0.034 119.049 119.070 -0.093 0.000 3.046 263 H HA 0.087 4.657 4.556 0.023 0.000 0.363 263 H C 0.014 175.320 175.328 -0.036 0.000 1.203 263 H CA -0.389 55.602 56.048 -0.095 0.000 1.169 263 H CB 1.745 31.425 29.762 -0.137 0.000 1.851 263 H HN 0.689 nan 8.280 nan 0.000 0.546 264 E N 2.235 122.117 120.200 -0.529 0.000 2.153 264 E HA -0.113 4.251 4.350 0.023 0.000 0.194 264 E C 1.534 178.115 176.600 -0.031 0.000 0.988 264 E CA 1.306 57.550 56.400 -0.260 0.000 0.811 264 E CB -0.239 29.274 29.700 -0.312 0.000 0.746 264 E HN 0.839 nan 8.360 nan 0.000 0.466 265 G N 0.613 109.520 108.800 0.179 0.000 2.598 265 G HA2 -0.026 3.948 3.960 0.023 0.000 0.215 265 G HA3 -0.026 3.948 3.960 0.023 0.000 0.215 265 G C 0.659 175.673 174.900 0.189 0.000 1.131 265 G CA -0.085 45.178 45.100 0.272 0.000 0.785 265 G HN 0.064 nan 8.290 nan 0.000 0.539 266 L N 1.111 122.433 121.223 0.164 0.000 2.326 266 L HA 0.250 4.604 4.340 0.023 0.000 0.278 266 L C -0.669 176.240 176.870 0.064 0.000 1.092 266 L CA -1.724 53.177 54.840 0.103 0.000 0.810 266 L CB 1.635 43.748 42.059 0.089 0.000 1.153 266 L HN -0.045 nan 8.230 nan 0.000 0.439 267 P HA -0.074 nan 4.420 nan 0.000 0.219 267 P C -0.054 177.263 177.300 0.029 0.000 1.150 267 P CA 1.106 64.229 63.100 0.038 0.000 0.814 267 P CB 0.434 32.155 31.700 0.036 0.000 0.787 268 K N -0.621 119.797 120.400 0.031 0.000 2.523 268 K HA 0.446 4.780 4.320 0.023 0.000 0.257 268 K C -2.932 173.685 176.600 0.027 0.000 0.932 268 K CA -2.303 53.999 56.287 0.024 0.000 0.812 268 K CB 1.906 34.419 32.500 0.022 0.000 1.326 268 K HN -0.318 nan 8.250 nan 0.000 0.433 269 P HA -0.003 nan 4.420 nan 0.000 0.265 269 P C -1.013 176.304 177.300 0.029 0.000 1.187 269 P CA 0.167 63.282 63.100 0.026 0.000 0.766 269 P CB 0.387 32.104 31.700 0.028 0.000 0.820 270 L N 2.327 123.560 121.223 0.017 0.000 2.325 270 L HA 0.434 4.788 4.340 0.023 0.000 0.279 270 L C 0.462 177.308 176.870 -0.040 0.000 1.054 270 L CA -0.247 54.590 54.840 -0.005 0.000 0.804 270 L CB 1.265 43.314 42.059 -0.015 0.000 1.200 270 L HN 0.265 nan 8.230 nan 0.000 0.436 271 T N 4.177 118.691 114.554 -0.067 0.000 2.786 271 T HA 0.658 5.022 4.350 0.023 0.000 0.283 271 T C -0.353 174.256 174.700 -0.151 0.000 0.992 271 T CA -0.427 61.557 62.100 -0.193 0.000 0.954 271 T CB 0.931 69.724 68.868 -0.125 0.000 0.934 271 T HN 0.257 nan 8.240 nan 0.000 0.440 272 L N 3.041 124.139 121.223 -0.208 0.000 2.354 272 L HA 0.739 5.093 4.340 0.023 0.000 0.269 272 L C 0.225 177.074 176.870 -0.035 0.000 1.005 272 L CA -1.145 53.639 54.840 -0.093 0.000 0.819 272 L CB 2.079 44.092 42.059 -0.076 0.000 1.311 272 L HN 0.356 nan 8.230 nan 0.000 0.423 273 R N -0.057 120.493 120.500 0.083 0.000 2.867 273 R HA 0.340 4.694 4.340 0.023 0.000 0.268 273 R C -1.595 174.884 176.300 0.298 0.000 1.014 273 R CA -0.831 55.400 56.100 0.218 0.000 0.946 273 R CB 2.145 32.545 30.300 0.166 0.000 1.208 273 R HN 0.556 nan 8.270 nan 0.000 0.477 274 W N 2.362 123.787 121.300 0.208 0.000 2.253 274 W HA 0.085 4.759 4.660 0.023 0.000 0.322 274 W C -0.706 175.867 176.519 0.090 0.000 1.342 274 W CA -0.038 57.405 57.345 0.163 0.000 1.218 274 W CB 0.568 30.130 29.460 0.171 0.000 1.205 274 W HN 0.400 nan 8.180 nan 0.000 0.551 275 E N 7.512 127.440 120.200 -0.453 0.000 2.101 275 E HA 0.217 4.581 4.350 0.023 0.000 0.260 275 E C -1.812 174.251 176.600 -0.896 0.000 0.897 275 E CA -1.700 54.363 56.400 -0.561 0.000 0.744 275 E CB 0.720 30.294 29.700 -0.211 0.000 1.140 275 E HN 0.267 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.519 63.100 -0.968 0.000 0.800 276 P CB 0.000 31.168 31.700 -0.887 0.000 0.726