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 2nw3_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 RVAEQRRAYL 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 3.975 3.960 0.025 0.000 0.244 1 G C 0.000 174.745 174.900 -0.259 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 2 S N -0.079 115.422 115.700 -0.332 0.000 2.610 2 S HA 0.743 5.229 4.470 0.025 0.000 0.273 2 S C -0.797 173.483 174.600 -0.533 0.000 1.274 2 S CA -0.113 57.920 58.200 -0.278 0.000 1.023 2 S CB 0.947 64.066 63.200 -0.135 0.000 0.962 2 S HN 0.552 nan 8.310 nan 0.000 0.523 3 H N -0.352 118.737 119.070 0.031 0.000 3.012 3 H HA 0.597 5.169 4.556 0.026 0.000 0.367 3 H C -0.722 174.647 175.328 0.070 0.000 1.211 3 H CA -0.682 55.397 56.048 0.051 0.000 1.139 3 H CB 1.802 31.589 29.762 0.043 0.000 1.838 3 H HN 0.660 nan 8.280 nan 0.000 0.550 4 S N 1.717 117.556 115.700 0.232 0.000 2.588 4 S HA 0.631 5.116 4.470 0.025 0.000 0.275 4 S C -1.001 173.731 174.600 0.219 0.000 1.130 4 S CA -0.988 57.325 58.200 0.189 0.000 0.855 4 S CB 2.078 65.361 63.200 0.137 0.000 1.116 4 S HN 0.603 nan 8.310 nan 0.000 0.472 5 M N 1.871 121.599 119.600 0.214 0.000 2.393 5 M HA 0.620 5.116 4.480 0.025 0.000 0.316 5 M C -1.228 175.163 176.300 0.151 0.000 1.087 5 M CA -0.388 55.061 55.300 0.250 0.000 0.937 5 M CB 1.662 34.456 32.600 0.324 0.000 1.668 5 M HN 0.847 nan 8.290 nan 0.000 0.438 6 R N 2.950 123.475 120.500 0.042 0.000 2.651 6 R HA 0.428 4.783 4.340 0.025 0.000 0.278 6 R C -2.101 173.864 176.300 -0.558 0.000 1.010 6 R CA -0.695 55.228 56.100 -0.295 0.000 0.896 6 R CB 2.269 32.276 30.300 -0.489 0.000 1.211 6 R HN 0.661 nan 8.270 nan 0.000 0.456 7 Y N 1.314 121.150 120.300 -0.773 0.000 2.387 7 Y HA 0.463 5.028 4.550 0.024 0.000 0.336 7 Y C -0.327 175.023 175.900 -0.917 0.000 1.067 7 Y CA -0.445 57.249 58.100 -0.677 0.000 1.114 7 Y CB 1.431 39.448 38.460 -0.738 0.000 1.208 7 Y HN 0.381 nan 8.280 nan 0.000 0.458 8 F N 2.997 122.955 119.950 0.012 0.000 2.460 8 F HA 0.411 4.953 4.527 0.025 0.000 0.341 8 F C -1.163 174.740 175.800 0.171 0.000 1.130 8 F CA -1.109 56.897 58.000 0.010 0.000 0.962 8 F CB 0.780 39.784 39.000 0.008 0.000 1.171 8 F HN 0.286 nan 8.300 nan 0.000 0.436 9 Y N 1.120 121.465 120.300 0.075 0.000 2.360 9 Y HA 0.589 5.154 4.550 0.025 0.000 0.337 9 Y C 0.215 176.021 175.900 -0.158 0.000 1.039 9 Y CA -1.965 56.028 58.100 -0.180 0.000 1.109 9 Y CB 1.914 40.277 38.460 -0.161 0.000 1.201 9 Y HN 0.375 nan 8.280 nan 0.000 0.458 10 T N 2.523 116.985 114.554 -0.154 0.000 2.840 10 T HA 0.748 5.113 4.350 0.025 0.000 0.287 10 T C -0.680 173.953 174.700 -0.111 0.000 0.991 10 T CA -0.705 61.355 62.100 -0.067 0.000 0.964 10 T CB 1.179 70.018 68.868 -0.048 0.000 0.954 10 T HN 0.686 nan 8.240 nan 0.000 0.438 11 A N 4.178 127.040 122.820 0.071 0.000 2.304 11 A HA 0.837 5.172 4.320 0.025 0.000 0.314 11 A C -0.464 177.223 177.584 0.171 0.000 1.187 11 A CA -0.782 51.370 52.037 0.192 0.000 0.810 11 A CB 0.943 20.178 19.000 0.392 0.000 1.183 11 A HN 0.881 nan 8.150 nan 0.000 0.487 12 M N 3.812 123.489 119.600 0.129 0.000 2.197 12 M HA 0.446 4.941 4.480 0.025 0.000 0.301 12 M C -0.081 176.278 176.300 0.099 0.000 0.987 12 M CA -0.354 55.004 55.300 0.097 0.000 0.921 12 M CB 1.638 34.263 32.600 0.043 0.000 1.569 12 M HN 0.812 nan 8.290 nan 0.000 0.431 13 S N 4.913 120.682 115.700 0.115 0.000 2.614 13 S HA 0.638 5.123 4.470 0.025 0.000 0.265 13 S C -0.273 174.361 174.600 0.057 0.000 1.303 13 S CA -0.630 57.632 58.200 0.103 0.000 1.000 13 S CB 0.806 64.092 63.200 0.144 0.000 0.935 13 S HN 0.912 nan 8.310 nan 0.000 0.551 14 R N -0.901 119.627 120.500 0.047 0.000 2.924 14 R HA 0.329 4.684 4.340 0.025 0.000 0.233 14 R C -3.490 172.825 176.300 0.024 0.000 1.685 14 R CA -1.381 54.732 56.100 0.021 0.000 1.462 14 R CB -0.358 29.950 30.300 0.014 0.000 1.542 14 R HN 0.351 nan 8.270 nan 0.000 0.667 15 P HA 0.062 nan 4.420 nan 0.000 0.265 15 P C 0.963 178.274 177.300 0.018 0.000 1.193 15 P CA 1.579 64.698 63.100 0.030 0.000 0.765 15 P CB 0.947 32.669 31.700 0.038 0.000 0.823 16 G N 3.015 111.825 108.800 0.018 0.000 2.176 16 G HA2 -0.287 3.688 3.960 0.025 0.000 0.253 16 G HA3 -0.287 3.688 3.960 0.025 0.000 0.253 16 G C 0.593 175.499 174.900 0.010 0.000 0.979 16 G CA -0.265 44.842 45.100 0.012 0.000 0.641 16 G HN 0.576 nan 8.290 nan 0.000 0.530 17 R N 0.059 120.566 120.500 0.012 0.000 2.690 17 R HA 0.503 4.858 4.340 0.025 0.000 0.419 17 R C 0.982 177.290 176.300 0.014 0.000 1.090 17 R CA 0.362 56.467 56.100 0.009 0.000 1.064 17 R CB 0.704 31.006 30.300 0.004 0.000 1.391 17 R HN 1.499 nan 8.270 nan 0.000 0.586 18 G N 1.019 109.830 108.800 0.018 0.000 2.660 18 G HA2 -0.199 3.776 3.960 0.025 0.000 0.247 18 G HA3 -0.199 3.776 3.960 0.025 0.000 0.247 18 G C -0.752 174.167 174.900 0.032 0.000 1.328 18 G CA -0.921 44.193 45.100 0.022 0.000 0.884 18 G HN 0.110 nan 8.290 nan 0.000 0.531 19 E N 0.722 120.945 120.200 0.039 0.000 2.374 19 E HA 0.407 4.772 4.350 0.025 0.000 0.260 19 E C -2.016 174.625 176.600 0.068 0.000 1.101 19 E CA -1.301 55.130 56.400 0.052 0.000 0.907 19 E CB 0.248 29.979 29.700 0.052 0.000 1.014 19 E HN 0.253 nan 8.360 nan 0.000 0.427 20 P HA -0.010 nan 4.420 nan 0.000 0.265 20 P C -0.098 177.280 177.300 0.130 0.000 1.193 20 P CA 0.364 63.531 63.100 0.111 0.000 0.765 20 P CB 0.402 32.188 31.700 0.143 0.000 0.823 21 R N 3.354 123.919 120.500 0.108 0.000 2.543 21 R HA 0.323 4.678 4.340 0.025 0.000 0.277 21 R C -1.058 175.347 176.300 0.176 0.000 1.074 21 R CA -0.222 55.943 56.100 0.109 0.000 1.076 21 R CB 0.054 30.378 30.300 0.040 0.000 0.993 21 R HN 0.367 nan 8.270 nan 0.000 0.459 22 F N 5.909 125.887 119.950 0.046 0.000 2.493 22 F HA 0.517 5.059 4.527 0.024 0.000 0.329 22 F C -1.211 174.609 175.800 0.033 0.000 1.126 22 F CA -0.783 57.235 58.000 0.030 0.000 0.937 22 F CB 0.987 40.022 39.000 0.058 0.000 1.146 22 F HN 0.345 nan 8.300 nan 0.000 0.442 23 I N 5.373 125.493 120.570 -0.749 0.000 2.545 23 I HA 0.717 4.902 4.170 0.025 0.000 0.292 23 I C -0.866 174.751 176.117 -0.833 0.000 1.040 23 I CA -0.963 60.006 61.300 -0.552 0.000 1.068 23 I CB 2.053 39.885 38.000 -0.281 0.000 1.251 23 I HN 0.756 nan 8.210 nan 0.000 0.424 24 A N 5.817 128.277 122.820 -0.600 0.000 2.371 24 A HA 0.875 5.210 4.320 0.025 0.000 0.311 24 A C -0.880 176.590 177.584 -0.190 0.000 1.068 24 A CA -0.585 51.186 52.037 -0.442 0.000 0.744 24 A CB 1.709 20.152 19.000 -0.929 0.000 1.239 24 A HN 0.606 nan 8.150 nan 0.000 0.435 25 V N -0.341 119.609 119.914 0.061 0.000 2.823 25 V HA 1.003 5.138 4.120 0.025 0.000 0.312 25 V C 0.061 176.218 176.094 0.105 0.000 1.072 25 V CA -0.125 62.205 62.300 0.050 0.000 0.937 25 V CB 1.581 33.465 31.823 0.101 0.000 1.013 25 V HN 1.502 nan 8.190 nan 0.000 0.430 26 G N 1.844 110.473 108.800 -0.285 0.000 2.513 26 G HA2 0.700 4.676 3.960 0.025 0.000 0.317 26 G HA3 0.700 4.676 3.960 0.025 0.000 0.317 26 G C -1.979 172.626 174.900 -0.492 0.000 1.277 26 G CA -0.610 44.037 45.100 -0.755 0.000 0.955 26 G HN 0.675 nan 8.290 nan 0.000 0.484 27 Y N 0.361 120.660 120.300 -0.000 0.000 2.499 27 Y HA 0.540 5.106 4.550 0.027 0.000 0.347 27 Y C -0.030 176.194 175.900 0.541 0.000 0.987 27 Y CA -0.826 57.504 58.100 0.384 0.000 1.044 27 Y CB 2.841 41.519 38.460 0.362 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.461 28 V N 4.201 124.521 119.914 0.677 0.000 2.384 28 V HA 0.278 4.414 4.120 0.025 0.000 0.287 28 V C -0.192 176.180 176.094 0.464 0.000 1.020 28 V CA -0.779 61.784 62.300 0.438 0.000 0.850 28 V CB 0.937 32.902 31.823 0.236 0.000 0.987 28 V HN 0.966 nan 8.190 nan 0.000 0.436 29 D N 3.313 123.941 120.400 0.380 0.000 3.574 29 D HA -0.246 4.409 4.640 0.025 0.000 0.153 29 D C 0.515 177.051 176.300 0.394 0.000 0.965 29 D CA 1.806 56.000 54.000 0.324 0.000 1.047 29 D CB -0.274 40.730 40.800 0.341 0.000 0.492 29 D HN 0.715 nan 8.370 nan 0.000 0.492 30 D N 0.742 121.390 120.400 0.414 0.000 2.395 30 D HA 0.129 4.784 4.640 0.025 0.000 0.226 30 D C -0.259 176.501 176.300 0.767 0.000 1.146 30 D CA 0.434 54.742 54.000 0.513 0.000 0.830 30 D CB 0.104 41.072 40.800 0.281 0.000 0.958 30 D HN 0.057 nan 8.370 nan 0.000 0.501 31 T N 0.953 115.931 114.554 0.706 0.000 2.809 31 T HA 0.156 4.521 4.350 0.025 0.000 0.296 31 T C 0.064 174.898 174.700 0.223 0.000 1.015 31 T CA -0.547 61.847 62.100 0.490 0.000 0.954 31 T CB 2.308 71.478 68.868 0.503 0.000 0.950 31 T HN -0.025 nan 8.240 nan 0.000 0.450 32 Q N 2.415 122.043 119.800 -0.286 0.000 2.364 32 Q HA 0.268 4.623 4.340 0.025 0.000 0.267 32 Q C -0.084 175.777 176.000 -0.232 0.000 0.999 32 Q CA 0.021 55.370 55.803 -0.757 0.000 0.886 32 Q CB 0.340 28.563 28.738 -0.859 0.000 1.243 32 Q HN 0.829 nan 8.270 nan 0.000 0.415 33 F N 2.010 121.750 119.950 -0.351 0.000 2.834 33 F HA 0.310 4.851 4.527 0.023 0.000 0.332 33 F C -0.529 175.151 175.800 -0.200 0.000 1.056 33 F CA -0.416 57.346 58.000 -0.395 0.000 1.178 33 F CB 0.358 38.971 39.000 -0.646 0.000 1.037 33 F HN 0.185 nan 8.300 nan 0.000 0.580 34 V N 0.456 119.967 119.914 -0.672 0.000 3.114 34 V HA 0.819 4.954 4.120 0.025 0.000 0.308 34 V C -0.879 175.101 176.094 -0.190 0.000 1.168 34 V CA -1.228 60.929 62.300 -0.238 0.000 1.015 34 V CB 1.948 33.730 31.823 -0.069 0.000 1.050 34 V HN 0.560 nan 8.190 nan 0.000 0.433 35 R N 1.932 122.409 120.500 -0.038 0.000 2.774 35 R HA 0.875 5.230 4.340 0.025 0.000 0.272 35 R C -2.128 174.190 176.300 0.030 0.000 1.000 35 R CA -0.678 55.384 56.100 -0.064 0.000 0.906 35 R CB 2.384 32.627 30.300 -0.096 0.000 1.227 35 R HN 0.911 nan 8.270 nan 0.000 0.468 36 F N 1.354 121.156 119.950 -0.247 0.000 2.588 36 F HA 0.426 4.967 4.527 0.023 0.000 0.314 36 F C -1.901 173.788 175.800 -0.186 0.000 1.134 36 F CA -0.645 57.240 58.000 -0.192 0.000 0.961 36 F CB 2.422 41.234 39.000 -0.314 0.000 1.239 36 F HN 0.723 nan 8.300 nan 0.000 0.448 37 D N 2.810 122.740 120.400 -0.784 0.000 2.686 37 D HA 0.199 4.854 4.640 0.025 0.000 0.249 37 D C 0.497 176.411 176.300 -0.644 0.000 1.260 37 D CA 0.045 53.748 54.000 -0.495 0.000 0.910 37 D CB 2.091 42.716 40.800 -0.291 0.000 1.323 37 D HN 0.516 nan 8.370 nan 0.000 0.561 38 S N 2.441 117.967 115.700 -0.289 0.000 2.442 38 S HA -0.160 4.325 4.470 0.025 0.000 0.236 38 S C 1.023 175.570 174.600 -0.087 0.000 1.007 38 S CA 0.806 58.958 58.200 -0.081 0.000 0.965 38 S CB 0.067 63.405 63.200 0.229 0.000 0.773 38 S HN 0.390 nan 8.310 nan 0.000 0.504 39 D N 2.077 122.416 120.400 -0.101 0.000 2.355 39 D HA 0.386 5.041 4.640 0.025 0.000 0.218 39 D C 0.853 177.092 176.300 -0.101 0.000 1.004 39 D CA 0.514 54.469 54.000 -0.075 0.000 0.880 39 D CB -0.095 40.670 40.800 -0.059 0.000 0.911 39 D HN 0.616 nan 8.370 nan 0.000 0.528 40 A N 0.402 123.125 122.820 -0.161 0.000 2.466 40 A HA 0.410 4.745 4.320 0.025 0.000 0.238 40 A C 1.733 179.256 177.584 -0.101 0.000 1.074 40 A CA 0.399 52.349 52.037 -0.146 0.000 0.774 40 A CB 0.466 19.345 19.000 -0.202 0.000 1.015 40 A HN 0.150 nan 8.150 nan 0.000 0.498 41 A N 1.464 124.238 122.820 -0.077 0.000 1.903 41 A HA 0.005 4.341 4.320 0.025 0.000 0.219 41 A C 1.280 178.837 177.584 -0.046 0.000 1.191 41 A CA 2.171 54.177 52.037 -0.053 0.000 0.638 41 A CB -0.403 18.569 19.000 -0.046 0.000 0.823 41 A HN 0.941 nan 8.150 nan 0.000 0.451 42 S N 0.645 116.312 115.700 -0.055 0.000 2.539 42 S HA 0.469 4.954 4.470 0.025 0.000 0.235 42 S C -2.928 171.638 174.600 -0.056 0.000 1.326 42 S CA -0.985 57.193 58.200 -0.036 0.000 1.183 42 S CB 1.258 64.446 63.200 -0.020 0.000 1.073 42 S HN 0.155 nan 8.310 nan 0.000 0.480 43 P HA 0.197 nan 4.420 nan 0.000 0.266 43 P C -0.283 177.018 177.300 0.001 0.000 1.215 43 P CA -0.011 62.969 63.100 -0.200 0.000 0.763 43 P CB 0.309 31.865 31.700 -0.241 0.000 0.806 44 R N 0.393 120.889 120.500 -0.006 0.000 2.710 44 R HA 0.534 4.889 4.340 0.025 0.000 0.270 44 R C -1.218 175.299 176.300 0.362 0.000 1.021 44 R CA -0.841 55.417 56.100 0.264 0.000 0.889 44 R CB 0.173 30.566 30.300 0.154 0.000 1.243 44 R HN 0.113 nan 8.270 nan 0.000 0.464 45 T N 1.995 116.898 114.554 0.581 0.000 2.853 45 T HA 0.113 4.478 4.350 0.025 0.000 0.298 45 T C -0.419 174.529 174.700 0.413 0.000 0.978 45 T CA 0.103 62.572 62.100 0.616 0.000 1.152 45 T CB 0.354 69.673 68.868 0.751 0.000 0.914 45 T HN 0.409 nan 8.240 nan 0.000 0.539 46 E N 4.106 124.452 120.200 0.244 0.000 2.212 46 E HA 0.341 4.706 4.350 0.025 0.000 0.268 46 E C -2.449 174.162 176.600 0.018 0.000 0.902 46 E CA -2.499 53.886 56.400 -0.026 0.000 0.779 46 E CB 1.746 31.400 29.700 -0.078 0.000 1.172 46 E HN 0.361 nan 8.360 nan 0.000 0.409 47 P HA 0.133 nan 4.420 nan 0.000 0.275 47 P C -0.249 177.004 177.300 -0.077 0.000 1.228 47 P CA -0.307 62.799 63.100 0.011 0.000 0.786 47 P CB 1.032 32.661 31.700 -0.119 0.000 0.927 48 R N 0.635 121.074 120.500 -0.101 0.000 2.549 48 R HA 0.492 4.847 4.340 0.025 0.000 0.361 48 R C 0.032 176.207 176.300 -0.209 0.000 0.969 48 R CA -0.244 55.762 56.100 -0.156 0.000 1.158 48 R CB 0.744 30.941 30.300 -0.173 0.000 1.456 48 R HN 0.558 nan 8.270 nan 0.000 0.540 49 A N 0.991 123.622 122.820 -0.314 0.000 2.486 49 A HA 0.615 4.950 4.320 0.025 0.000 0.300 49 A C -2.302 174.979 177.584 -0.505 0.000 1.048 49 A CA -1.243 50.502 52.037 -0.487 0.000 0.696 49 A CB 2.017 20.474 19.000 -0.906 0.000 1.278 49 A HN -0.194 nan 8.150 nan 0.000 0.405 50 P HA -0.134 nan 4.420 nan 0.000 0.216 50 P C 1.372 178.629 177.300 -0.071 0.000 1.150 50 P CA 1.533 64.552 63.100 -0.136 0.000 0.837 50 P CB -0.039 31.647 31.700 -0.023 0.000 0.786 51 W N -1.210 120.111 121.300 0.034 0.000 2.611 51 W HA 0.045 4.720 4.660 0.024 0.000 0.251 51 W C 1.171 177.716 176.519 0.043 0.000 1.265 51 W CA -0.021 57.342 57.345 0.029 0.000 1.295 51 W CB -1.257 28.204 29.460 0.002 0.000 1.129 51 W HN -0.066 nan 8.180 nan 0.000 0.630 52 I N 1.639 122.116 120.570 -0.155 0.000 3.226 52 I HA -0.062 4.123 4.170 0.025 0.000 0.277 52 I C 2.237 178.486 176.117 0.220 0.000 1.243 52 I CA 1.039 62.333 61.300 -0.009 0.000 1.459 52 I CB -0.266 37.655 38.000 -0.133 0.000 1.093 52 I HN -0.137 nan 8.210 nan 0.000 0.453 53 E N 0.312 120.617 120.200 0.175 0.000 2.160 53 E HA -0.302 4.063 4.350 0.025 0.000 0.195 53 E C 1.917 178.671 176.600 0.258 0.000 0.991 53 E CA 1.399 57.931 56.400 0.219 0.000 0.810 53 E CB -0.178 29.562 29.700 0.067 0.000 0.742 53 E HN 0.698 nan 8.360 nan 0.000 0.466 54 Q N 1.012 120.930 119.800 0.195 0.000 2.437 54 Q HA -0.069 4.286 4.340 0.025 0.000 0.210 54 Q C 0.097 176.203 176.000 0.178 0.000 0.972 54 Q CA 0.577 56.481 55.803 0.169 0.000 0.903 54 Q CB -0.027 28.795 28.738 0.139 0.000 0.967 54 Q HN 0.049 nan 8.270 nan 0.000 0.486 55 E N 1.804 122.101 120.200 0.162 0.000 2.413 55 E HA 0.141 4.506 4.350 0.025 0.000 0.263 55 E C 0.279 177.035 176.600 0.260 0.000 1.015 55 E CA 0.620 57.037 56.400 0.029 0.000 0.916 55 E CB 0.571 29.880 29.700 -0.652 0.000 0.947 55 E HN 0.373 nan 8.360 nan 0.000 0.440 56 G N 2.480 111.413 108.800 0.222 0.000 2.616 56 G HA2 0.187 4.162 3.960 0.025 0.000 0.268 56 G HA3 0.187 4.162 3.960 0.025 0.000 0.268 56 G C -1.613 173.531 174.900 0.406 0.000 1.213 56 G CA -1.025 44.247 45.100 0.287 0.000 0.926 56 G HN 0.283 nan 8.290 nan 0.000 0.523 57 P HA -0.114 nan 4.420 nan 0.000 0.217 57 P C 1.535 179.012 177.300 0.295 0.000 1.148 57 P CA 1.125 64.444 63.100 0.364 0.000 0.828 57 P CB 0.346 32.180 31.700 0.222 0.000 0.783 58 E N -1.074 119.256 120.200 0.218 0.000 2.077 58 E HA -0.228 4.137 4.350 0.025 0.000 0.193 58 E C 1.946 178.620 176.600 0.123 0.000 0.989 58 E CA 1.324 57.816 56.400 0.153 0.000 0.800 58 E CB -1.299 28.481 29.700 0.134 0.000 0.746 58 E HN 0.245 nan 8.360 nan 0.000 0.452 59 Y N -0.701 119.594 120.300 -0.008 0.000 2.081 59 Y HA -0.280 4.284 4.550 0.023 0.000 0.280 59 Y C 1.906 177.653 175.900 -0.254 0.000 1.163 59 Y CA 2.538 60.518 58.100 -0.201 0.000 1.135 59 Y CB -0.582 37.671 38.460 -0.345 0.000 0.970 59 Y HN 0.131 nan 8.280 nan 0.000 0.498 60 W N 0.699 122.162 121.300 0.272 0.000 2.355 60 W HA -0.173 4.497 4.660 0.018 0.000 0.309 60 W C 2.276 178.827 176.519 0.055 0.000 1.206 60 W CA 1.097 58.549 57.345 0.179 0.000 1.284 60 W CB -0.545 29.045 29.460 0.217 0.000 1.145 60 W HN 0.059 nan 8.180 nan 0.000 0.502 61 D N -0.174 120.368 120.400 0.236 0.000 2.097 61 D HA -0.186 4.470 4.640 0.025 0.000 0.195 61 D C 2.012 178.309 176.300 -0.005 0.000 0.989 61 D CA 1.416 55.487 54.000 0.117 0.000 0.827 61 D CB -0.663 40.199 40.800 0.103 0.000 0.966 61 D HN 0.132 nan 8.370 nan 0.000 0.456 62 R N 0.735 121.186 120.500 -0.083 0.000 2.083 62 R HA -0.101 4.255 4.340 0.025 0.000 0.237 62 R C 1.949 178.056 176.300 -0.322 0.000 1.137 62 R CA 1.281 57.266 56.100 -0.191 0.000 0.951 62 R CB -0.080 30.091 30.300 -0.216 0.000 0.851 62 R HN 0.155 nan 8.270 nan 0.000 0.434 63 N N -0.602 117.851 118.700 -0.412 0.000 2.120 63 N HA -0.135 4.620 4.740 0.025 0.000 0.188 63 N C 1.537 176.793 175.510 -0.424 0.000 1.024 63 N CA 1.988 54.709 53.050 -0.549 0.000 0.852 63 N CB -0.159 38.071 38.487 -0.428 0.000 1.003 63 N HN 0.299 nan 8.380 nan 0.000 0.424 64 T N 1.652 116.163 114.554 -0.071 0.000 2.777 64 T HA -0.089 4.276 4.350 0.025 0.000 0.266 64 T C 1.893 176.538 174.700 -0.093 0.000 1.040 64 T CA 0.913 63.061 62.100 0.080 0.000 1.141 64 T CB -0.080 68.924 68.868 0.226 0.000 0.868 64 T HN 0.182 nan 8.240 nan 0.000 0.444 65 Q N 0.586 120.309 119.800 -0.128 0.000 2.061 65 Q HA -0.014 4.341 4.340 0.025 0.000 0.204 65 Q C 2.419 178.260 176.000 -0.266 0.000 0.984 65 Q CA 1.279 56.990 55.803 -0.153 0.000 0.846 65 Q CB -0.651 28.013 28.738 -0.124 0.000 0.902 65 Q HN 0.547 nan 8.270 nan 0.000 0.421 66 I N -0.110 120.211 120.570 -0.415 0.000 2.127 66 I HA -0.277 3.908 4.170 0.025 0.000 0.241 66 I C 1.938 177.731 176.117 -0.539 0.000 1.075 66 I CA 1.153 62.139 61.300 -0.523 0.000 1.334 66 I CB -0.322 37.237 38.000 -0.734 0.000 1.040 66 I HN 0.062 nan 8.210 nan 0.000 0.405 67 F N 1.092 120.728 119.950 -0.523 0.000 2.234 67 F HA -0.129 4.413 4.527 0.024 0.000 0.299 67 F C 2.408 177.660 175.800 -0.913 0.000 1.087 67 F CA 1.080 58.557 58.000 -0.872 0.000 1.340 67 F CB -0.869 37.299 39.000 -1.385 0.000 1.031 67 F HN -0.064 nan 8.300 nan 0.000 0.500 68 K N -0.358 119.781 120.400 -0.435 0.000 2.057 68 K HA -0.111 4.224 4.320 0.025 0.000 0.206 68 K C 2.016 178.507 176.600 -0.181 0.000 1.050 68 K CA 1.838 58.032 56.287 -0.155 0.000 0.935 68 K CB -0.593 31.904 32.500 -0.006 0.000 0.715 68 K HN 0.177 nan 8.250 nan 0.000 0.439 69 T N 1.603 116.030 114.554 -0.212 0.000 2.708 69 T HA -0.108 4.258 4.350 0.025 0.000 0.266 69 T C 1.557 176.118 174.700 -0.231 0.000 1.037 69 T CA 1.351 63.340 62.100 -0.186 0.000 1.146 69 T CB -0.286 68.479 68.868 -0.172 0.000 0.865 69 T HN 0.192 nan 8.240 nan 0.000 0.435 70 N N 0.957 119.450 118.700 -0.345 0.000 2.104 70 N HA -0.091 4.664 4.740 0.025 0.000 0.190 70 N C 2.070 177.195 175.510 -0.641 0.000 1.024 70 N CA 1.412 54.199 53.050 -0.438 0.000 0.853 70 N CB -0.943 37.162 38.487 -0.637 0.000 1.008 70 N HN 0.375 nan 8.380 nan 0.000 0.424 71 T N 2.025 116.106 114.554 -0.788 0.000 2.624 71 T HA -0.163 4.202 4.350 0.025 0.000 0.268 71 T C 1.817 176.444 174.700 -0.123 0.000 1.041 71 T CA 1.272 63.117 62.100 -0.425 0.000 1.159 71 T CB -0.182 68.659 68.868 -0.045 0.000 0.863 71 T HN 0.268 nan 8.240 nan 0.000 0.434 72 Q N 0.679 120.417 119.800 -0.104 0.000 2.050 72 Q HA -0.054 4.301 4.340 0.025 0.000 0.202 72 Q C 2.694 178.667 176.000 -0.044 0.000 0.980 72 Q CA 1.542 57.317 55.803 -0.047 0.000 0.840 72 Q CB -1.281 27.427 28.738 -0.049 0.000 0.898 72 Q HN 0.522 nan 8.270 nan 0.000 0.424 73 T N 0.674 115.181 114.554 -0.078 0.000 2.720 73 T HA -0.153 4.212 4.350 0.025 0.000 0.268 73 T C 1.692 176.314 174.700 -0.130 0.000 1.037 73 T CA 1.301 63.337 62.100 -0.106 0.000 1.144 73 T CB -0.410 68.373 68.868 -0.141 0.000 0.864 73 T HN 0.257 nan 8.240 nan 0.000 0.444 74 Y N 1.322 121.586 120.300 -0.060 0.000 2.352 74 Y HA 0.009 4.574 4.550 0.025 0.000 0.292 74 Y C 2.621 178.556 175.900 0.059 0.000 1.136 74 Y CA 0.726 58.857 58.100 0.052 0.000 1.227 74 Y CB -0.163 38.390 38.460 0.155 0.000 0.991 74 Y HN 0.081 nan 8.280 nan 0.000 0.545 75 R N -0.120 120.462 120.500 0.136 0.000 2.075 75 R HA -0.182 4.173 4.340 0.025 0.000 0.232 75 R C 2.174 178.489 176.300 0.025 0.000 1.126 75 R CA 1.577 57.731 56.100 0.090 0.000 0.963 75 R CB -0.324 30.018 30.300 0.070 0.000 0.858 75 R HN 0.395 nan 8.270 nan 0.000 0.435 76 E N 0.560 120.751 120.200 -0.015 0.000 2.058 76 E HA -0.193 4.172 4.350 0.025 0.000 0.194 76 E C 1.756 178.301 176.600 -0.093 0.000 0.997 76 E CA 1.710 58.078 56.400 -0.053 0.000 0.801 76 E CB 0.094 29.758 29.700 -0.060 0.000 0.746 76 E HN 0.167 nan 8.360 nan 0.000 0.450 77 S N 0.541 116.177 115.700 -0.106 0.000 2.368 77 S HA -0.142 4.343 4.470 0.025 0.000 0.225 77 S C 1.953 176.459 174.600 -0.157 0.000 1.030 77 S CA 0.951 59.059 58.200 -0.152 0.000 0.999 77 S CB -0.223 62.859 63.200 -0.196 0.000 0.844 77 S HN 0.258 nan 8.310 nan 0.000 0.459 78 L N 0.944 122.144 121.223 -0.038 0.000 2.046 78 L HA -0.109 4.246 4.340 0.025 0.000 0.208 78 L C 2.745 179.564 176.870 -0.086 0.000 1.077 78 L CA 1.232 56.072 54.840 0.001 0.000 0.747 78 L CB -0.374 41.756 42.059 0.120 0.000 0.896 78 L HN 0.225 nan 8.230 nan 0.000 0.432 79 R N -0.076 120.371 120.500 -0.089 0.000 2.083 79 R HA -0.165 4.191 4.340 0.025 0.000 0.237 79 R C 2.040 178.197 176.300 -0.237 0.000 1.137 79 R CA 1.903 57.934 56.100 -0.114 0.000 0.951 79 R CB -0.608 29.643 30.300 -0.081 0.000 0.851 79 R HN 0.545 nan 8.270 nan 0.000 0.434 80 N N 0.346 118.843 118.700 -0.338 0.000 2.058 80 N HA -0.176 4.580 4.740 0.025 0.000 0.191 80 N C 1.708 176.563 175.510 -1.092 0.000 1.037 80 N CA 0.881 53.546 53.050 -0.641 0.000 0.848 80 N CB -0.113 38.034 38.487 -0.566 0.000 1.021 80 N HN -0.003 nan 8.380 nan 0.000 0.422 81 L N 1.482 122.199 121.223 -0.843 0.000 2.083 81 L HA -0.112 4.243 4.340 0.025 0.000 0.209 81 L C 2.426 179.049 176.870 -0.411 0.000 1.083 81 L CA 1.291 55.662 54.840 -0.781 0.000 0.752 81 L CB -0.581 40.911 42.059 -0.946 0.000 0.899 81 L HN 0.144 nan 8.230 nan 0.000 0.433 82 R N -0.345 119.979 120.500 -0.294 0.000 2.096 82 R HA -0.189 4.166 4.340 0.025 0.000 0.240 82 R C 2.189 178.436 176.300 -0.088 0.000 1.139 82 R CA 1.718 57.732 56.100 -0.144 0.000 0.952 82 R CB -0.787 29.449 30.300 -0.107 0.000 0.854 82 R HN 0.459 nan 8.270 nan 0.000 0.436 83 G N -0.124 108.574 108.800 -0.171 0.000 2.440 83 G HA2 -0.270 3.705 3.960 0.025 0.000 0.218 83 G HA3 -0.270 3.705 3.960 0.025 0.000 0.218 83 G C 1.040 175.932 174.900 -0.013 0.000 1.154 83 G CA 0.804 45.844 45.100 -0.100 0.000 0.767 83 G HN 0.347 nan 8.290 nan 0.000 0.552 84 Y N -0.367 119.827 120.300 -0.178 0.000 2.274 84 Y HA -0.004 4.562 4.550 0.025 0.000 0.290 84 Y C 1.897 177.558 175.900 -0.397 0.000 1.145 84 Y CA -0.074 57.829 58.100 -0.329 0.000 1.203 84 Y CB -0.735 37.428 38.460 -0.495 0.000 0.984 84 Y HN 0.330 nan 8.280 nan 0.000 0.533 85 Y N 0.065 120.422 120.300 0.095 0.000 2.524 85 Y HA 0.161 4.727 4.550 0.025 0.000 0.266 85 Y C 0.420 176.354 175.900 0.056 0.000 1.180 85 Y CA -0.677 57.473 58.100 0.083 0.000 1.244 85 Y CB -0.548 37.981 38.460 0.115 0.000 1.125 85 Y HN 0.100 nan 8.280 nan 0.000 0.524 86 N N 0.870 119.650 118.700 0.134 0.000 2.721 86 N HA -0.244 4.511 4.740 0.025 0.000 0.249 86 N C -0.479 175.091 175.510 0.099 0.000 1.072 86 N CA 0.787 53.892 53.050 0.091 0.000 0.710 86 N CB -1.283 37.252 38.487 0.080 0.000 0.993 86 N HN 0.552 nan 8.380 nan 0.000 0.547 87 Q N 0.024 119.886 119.800 0.103 0.000 2.312 87 Q HA 0.365 4.720 4.340 0.025 0.000 0.236 87 Q C 0.508 176.558 176.000 0.084 0.000 0.965 87 Q CA -0.273 55.591 55.803 0.101 0.000 0.894 87 Q CB 1.011 29.789 28.738 0.066 0.000 1.225 87 Q HN 0.245 nan 8.270 nan 0.000 0.478 88 S N 0.399 116.163 115.700 0.107 0.000 2.579 88 S HA -0.040 4.445 4.470 0.025 0.000 0.275 88 S C 0.555 175.217 174.600 0.103 0.000 1.345 88 S CA -0.105 58.149 58.200 0.090 0.000 1.031 88 S CB 0.524 63.775 63.200 0.086 0.000 0.892 88 S HN 0.615 nan 8.310 nan 0.000 0.529 89 E N 2.229 122.473 120.200 0.072 0.000 2.511 89 E HA 0.014 4.380 4.350 0.025 0.000 0.196 89 E C 1.728 178.374 176.600 0.078 0.000 1.066 89 E CA 0.572 57.015 56.400 0.071 0.000 0.871 89 E CB -0.083 29.643 29.700 0.045 0.000 0.863 89 E HN 0.700 nan 8.360 nan 0.000 0.520 90 A N 1.090 123.955 122.820 0.075 0.000 2.021 90 A HA 0.129 4.464 4.320 0.025 0.000 0.216 90 A C 1.432 179.041 177.584 0.042 0.000 1.163 90 A CA 0.761 52.829 52.037 0.051 0.000 0.676 90 A CB -0.077 18.945 19.000 0.037 0.000 0.818 90 A HN 0.232 nan 8.150 nan 0.000 0.453 91 G N -0.558 108.284 108.800 0.070 0.000 2.476 91 G HA2 0.462 4.438 3.960 0.025 0.000 0.286 91 G HA3 0.462 4.438 3.960 0.025 0.000 0.286 91 G C -0.301 174.530 174.900 -0.114 0.000 1.177 91 G CA -0.119 44.951 45.100 -0.051 0.000 0.870 91 G HN 0.187 nan 8.290 nan 0.000 0.528 92 S N -0.119 115.430 115.700 -0.252 0.000 2.562 92 S HA 0.517 5.003 4.470 0.025 0.000 0.275 92 S C -0.612 173.677 174.600 -0.518 0.000 1.281 92 S CA -0.273 57.799 58.200 -0.213 0.000 1.045 92 S CB 0.897 64.018 63.200 -0.132 0.000 0.962 92 S HN 0.658 nan 8.310 nan 0.000 0.503 93 H N 0.021 119.079 119.070 -0.020 0.000 2.928 93 H HA 0.637 5.208 4.556 0.025 0.000 0.371 93 H C -0.852 174.457 175.328 -0.032 0.000 1.186 93 H CA -0.649 55.346 56.048 -0.088 0.000 1.134 93 H CB 1.225 30.980 29.762 -0.012 0.000 1.824 93 H HN 0.415 nan 8.280 nan 0.000 0.554 94 I N 2.347 122.928 120.570 0.018 0.000 2.533 94 I HA 0.322 4.507 4.170 0.025 0.000 0.290 94 I C -0.763 175.461 176.117 0.178 0.000 1.056 94 I CA -0.508 60.842 61.300 0.084 0.000 1.057 94 I CB 2.011 40.020 38.000 0.014 0.000 1.240 94 I HN 0.295 nan 8.210 nan 0.000 0.423 95 I N 5.538 126.278 120.570 0.283 0.000 2.359 95 I HA 0.352 4.537 4.170 0.025 0.000 0.294 95 I C -0.407 175.881 176.117 0.285 0.000 0.987 95 I CA -0.408 61.099 61.300 0.344 0.000 1.225 95 I CB 1.565 39.821 38.000 0.427 0.000 1.366 95 I HN 0.522 nan 8.210 nan 0.000 0.466 96 Q N 5.623 125.587 119.800 0.273 0.000 2.365 96 Q HA 0.656 5.011 4.340 0.025 0.000 0.269 96 Q C -0.853 175.334 176.000 0.311 0.000 1.061 96 Q CA -0.914 55.037 55.803 0.247 0.000 0.816 96 Q CB 3.191 32.041 28.738 0.187 0.000 1.325 96 Q HN 0.462 nan 8.270 nan 0.000 0.446 97 R N 2.396 123.075 120.500 0.299 0.000 2.621 97 R HA 0.610 4.965 4.340 0.025 0.000 0.284 97 R C -1.566 174.826 176.300 0.154 0.000 0.998 97 R CA -0.424 55.854 56.100 0.297 0.000 0.895 97 R CB 1.308 31.851 30.300 0.405 0.000 1.195 97 R HN 0.721 nan 8.270 nan 0.000 0.450 98 M N 3.465 123.148 119.600 0.138 0.000 2.395 98 M HA 0.535 5.031 4.480 0.025 0.000 0.307 98 M C -1.488 174.829 176.300 0.029 0.000 1.091 98 M CA -1.043 54.204 55.300 -0.089 0.000 0.919 98 M CB 2.028 34.589 32.600 -0.065 0.000 1.662 98 M HN 0.652 nan 8.290 nan 0.000 0.440 99 Y N -0.418 119.797 120.300 -0.141 0.000 2.609 99 Y HA 0.989 5.554 4.550 0.025 0.000 0.336 99 Y C -0.522 175.438 175.900 0.100 0.000 1.129 99 Y CA -0.474 57.650 58.100 0.040 0.000 1.040 99 Y CB 1.546 40.047 38.460 0.067 0.000 1.310 99 Y HN 1.159 nan 8.280 nan 0.000 0.460 100 G N -0.483 108.570 108.800 0.422 0.000 2.327 100 G HA2 0.432 4.408 3.960 0.025 0.000 0.291 100 G HA3 0.432 4.408 3.960 0.025 0.000 0.291 100 G C -1.716 173.398 174.900 0.358 0.000 1.290 100 G CA -0.478 44.844 45.100 0.371 0.000 0.857 100 G HN 1.578 nan 8.290 nan 0.000 0.520 101 c N -0.636 118.130 118.600 0.276 0.000 2.712 101 c HA 0.882 5.467 4.570 0.025 0.000 0.308 101 c C -1.194 173.016 174.090 0.200 0.000 1.201 101 c CA -1.298 55.158 56.329 0.212 0.000 1.554 101 c CB 1.601 44.181 42.510 0.117 0.000 2.117 101 c HN 0.679 nan 8.230 nan 0.000 0.480 102 D N 2.058 122.565 120.400 0.179 0.000 2.256 102 D HA 0.661 5.317 4.640 0.025 0.000 0.246 102 D C -0.449 175.909 176.300 0.095 0.000 1.042 102 D CA -0.045 54.045 54.000 0.149 0.000 0.841 102 D CB 1.782 42.686 40.800 0.174 0.000 1.223 102 D HN 0.597 nan 8.370 nan 0.000 0.470 103 L N 1.019 122.298 121.223 0.093 0.000 2.334 103 L HA 0.626 4.982 4.340 0.025 0.000 0.276 103 L C 1.185 178.086 176.870 0.050 0.000 1.014 103 L CA -1.024 53.858 54.840 0.070 0.000 0.815 103 L CB 1.790 43.903 42.059 0.090 0.000 1.268 103 L HN 0.312 nan 8.230 nan 0.000 0.428 104 G N 1.038 109.856 108.800 0.030 0.000 2.588 104 G HA2 0.324 4.299 3.960 0.025 0.000 0.281 104 G HA3 0.324 4.299 3.960 0.025 0.000 0.281 104 G C -1.693 173.216 174.900 0.015 0.000 1.236 104 G CA -0.923 44.183 45.100 0.010 0.000 0.969 104 G HN 0.503 nan 8.290 nan 0.000 0.504 105 P HA -0.065 nan 4.420 nan 0.000 0.228 105 P C 0.607 177.920 177.300 0.021 0.000 1.151 105 P CA 1.209 64.312 63.100 0.004 0.000 0.770 105 P CB 0.169 31.860 31.700 -0.015 0.000 0.786 106 D N -1.550 118.859 120.400 0.015 0.000 2.339 106 D HA 0.075 4.730 4.640 0.025 0.000 0.217 106 D C 1.498 177.806 176.300 0.013 0.000 1.050 106 D CA 0.591 54.597 54.000 0.011 0.000 0.856 106 D CB -0.800 40.001 40.800 0.002 0.000 0.922 106 D HN 0.224 nan 8.370 nan 0.000 0.518 107 G N 0.337 109.154 108.800 0.028 0.000 2.176 107 G HA2 -0.311 3.664 3.960 0.025 0.000 0.253 107 G HA3 -0.311 3.664 3.960 0.025 0.000 0.253 107 G C 0.275 175.181 174.900 0.011 0.000 0.979 107 G CA -0.147 44.968 45.100 0.025 0.000 0.641 107 G HN 0.376 nan 8.290 nan 0.000 0.530 108 R N -0.263 120.241 120.500 0.008 0.000 2.490 108 R HA 0.577 4.932 4.340 0.025 0.000 0.280 108 R C 0.678 176.982 176.300 0.006 0.000 1.077 108 R CA -0.895 55.205 56.100 0.000 0.000 1.065 108 R CB 0.421 30.719 30.300 -0.003 0.000 1.003 108 R HN 0.383 nan 8.270 nan 0.000 0.470 109 L N 3.522 124.744 121.223 -0.001 0.000 2.584 109 L HA -0.027 4.328 4.340 0.025 0.000 0.272 109 L C 0.356 177.226 176.870 0.000 0.000 1.195 109 L CA 0.570 55.411 54.840 0.002 0.000 0.920 109 L CB 0.262 42.315 42.059 -0.010 0.000 1.173 109 L HN 0.674 nan 8.230 nan 0.000 0.489 110 L N 5.152 126.382 121.223 0.011 0.000 2.262 110 L HA 0.369 4.724 4.340 0.025 0.000 0.197 110 L C 0.797 177.658 176.870 -0.014 0.000 1.073 110 L CA 1.057 55.901 54.840 0.005 0.000 0.800 110 L CB -0.163 41.910 42.059 0.023 0.000 0.987 110 L HN 0.929 nan 8.230 nan 0.000 0.470 111 R N -2.367 118.122 120.500 -0.020 0.000 2.728 111 R HA 0.589 4.944 4.340 0.025 0.000 0.274 111 R C -0.857 175.364 176.300 -0.131 0.000 1.032 111 R CA -0.465 55.577 56.100 -0.097 0.000 0.866 111 R CB 0.346 30.553 30.300 -0.154 0.000 1.263 111 R HN -0.024 nan 8.270 nan 0.000 0.475 112 G N 0.097 108.773 108.800 -0.206 0.000 2.489 112 G HA2 0.662 4.637 3.960 0.025 0.000 0.327 112 G HA3 0.662 4.637 3.960 0.025 0.000 0.327 112 G C -1.242 173.443 174.900 -0.359 0.000 1.189 112 G CA -0.573 44.446 45.100 -0.135 0.000 0.962 112 G HN 0.546 nan 8.290 nan 0.000 0.486 113 H N 0.038 119.180 119.070 0.119 0.000 2.894 113 H HA 0.433 5.004 4.556 0.025 0.000 0.367 113 H C -1.707 173.737 175.328 0.194 0.000 1.144 113 H CA -0.534 55.592 56.048 0.130 0.000 1.180 113 H CB 3.111 32.942 29.762 0.116 0.000 1.758 113 H HN 0.521 nan 8.280 nan 0.000 0.541 114 D N 2.468 123.055 120.400 0.312 0.000 2.452 114 D HA 0.151 4.807 4.640 0.025 0.000 0.226 114 D C -1.078 175.447 176.300 0.376 0.000 1.366 114 D CA -0.286 53.919 54.000 0.341 0.000 0.986 114 D CB 1.331 42.300 40.800 0.281 0.000 1.420 114 D HN 0.544 nan 8.370 nan 0.000 0.583 115 Q N 1.122 121.137 119.800 0.357 0.000 2.372 115 Q HA 0.700 5.055 4.340 0.025 0.000 0.273 115 Q C -1.016 175.201 176.000 0.362 0.000 1.078 115 Q CA -0.911 55.101 55.803 0.348 0.000 0.806 115 Q CB 2.519 31.421 28.738 0.274 0.000 1.332 115 Q HN 0.224 nan 8.270 nan 0.000 0.435 116 S N 0.445 116.382 115.700 0.395 0.000 2.570 116 S HA 0.912 5.398 4.470 0.025 0.000 0.286 116 S C -1.340 173.492 174.600 0.387 0.000 1.099 116 S CA -0.778 57.667 58.200 0.409 0.000 0.913 116 S CB 1.900 65.399 63.200 0.498 0.000 1.085 116 S HN 0.680 nan 8.310 nan 0.000 0.480 117 A N 1.381 124.408 122.820 0.346 0.000 2.498 117 A HA 0.796 5.131 4.320 0.025 0.000 0.298 117 A C -2.110 175.663 177.584 0.315 0.000 1.075 117 A CA -0.544 51.683 52.037 0.317 0.000 0.714 117 A CB 1.263 20.399 19.000 0.226 0.000 1.299 117 A HN 0.764 nan 8.150 nan 0.000 0.407 118 Y N 1.172 121.546 120.300 0.124 0.000 2.338 118 Y HA 0.436 5.001 4.550 0.025 0.000 0.333 118 Y C -0.281 175.639 175.900 0.032 0.000 0.968 118 Y CA -0.984 57.130 58.100 0.023 0.000 1.123 118 Y CB 1.189 39.602 38.460 -0.079 0.000 1.165 118 Y HN 0.881 nan 8.280 nan 0.000 0.452 119 D N 4.524 124.695 120.400 -0.381 0.000 2.701 119 D HA -0.192 4.463 4.640 0.025 0.000 0.235 119 D C 1.196 177.427 176.300 -0.115 0.000 1.155 119 D CA 1.986 55.799 54.000 -0.312 0.000 0.649 119 D CB -1.136 39.378 40.800 -0.477 0.000 1.050 119 D HN 1.275 nan 8.370 nan 0.000 0.425 120 G N -0.738 108.048 108.800 -0.023 0.000 2.162 120 G HA2 -0.365 3.610 3.960 0.025 0.000 0.260 120 G HA3 -0.365 3.610 3.960 0.025 0.000 0.260 120 G C 0.266 175.196 174.900 0.051 0.000 0.976 120 G CA 0.684 45.796 45.100 0.020 0.000 0.655 120 G HN 0.476 nan 8.290 nan 0.000 0.533 121 K N 1.088 121.535 120.400 0.078 0.000 2.206 121 K HA 0.302 4.637 4.320 0.025 0.000 0.264 121 K C -0.329 176.387 176.600 0.194 0.000 0.967 121 K CA -0.885 55.471 56.287 0.114 0.000 0.844 121 K CB 1.095 33.654 32.500 0.100 0.000 1.099 121 K HN 0.172 nan 8.250 nan 0.000 0.441 122 D N 2.089 122.595 120.400 0.178 0.000 2.583 122 D HA -0.142 4.513 4.640 0.025 0.000 0.232 122 D C 0.063 176.530 176.300 0.279 0.000 1.128 122 D CA 1.113 55.242 54.000 0.216 0.000 0.859 122 D CB 0.596 41.492 40.800 0.161 0.000 1.169 122 D HN 0.556 nan 8.370 nan 0.000 0.481 123 Y N 2.928 123.333 120.300 0.174 0.000 2.740 123 Y HA 0.363 4.928 4.550 0.025 0.000 0.257 123 Y C 0.149 176.116 175.900 0.112 0.000 1.064 123 Y CA 0.070 58.269 58.100 0.166 0.000 1.351 123 Y CB 0.819 39.399 38.460 0.200 0.000 1.439 123 Y HN 0.407 nan 8.280 nan 0.000 0.488 124 I N 0.686 121.366 120.570 0.183 0.000 2.841 124 I HA 0.642 4.828 4.170 0.025 0.000 0.298 124 I C -1.911 174.410 176.117 0.341 0.000 1.304 124 I CA -1.017 60.347 61.300 0.107 0.000 1.019 124 I CB 2.081 40.009 38.000 -0.120 0.000 1.282 124 I HN 0.147 nan 8.210 nan 0.000 0.432 125 A N 6.098 129.158 122.820 0.399 0.000 2.455 125 A HA 0.640 4.975 4.320 0.025 0.000 0.300 125 A C -1.618 176.270 177.584 0.506 0.000 1.040 125 A CA -0.531 51.768 52.037 0.437 0.000 0.697 125 A CB 1.663 20.828 19.000 0.276 0.000 1.265 125 A HN 0.618 nan 8.150 nan 0.000 0.407 126 L N 2.394 123.843 121.223 0.377 0.000 2.477 126 L HA 0.200 4.555 4.340 0.025 0.000 0.272 126 L C 0.172 176.990 176.870 -0.086 0.000 1.157 126 L CA 0.109 54.857 54.840 -0.153 0.000 0.889 126 L CB -0.259 41.636 42.059 -0.274 0.000 1.158 126 L HN 0.704 nan 8.230 nan 0.000 0.473 127 N N 3.327 121.929 118.700 -0.162 0.000 2.371 127 N HA -0.046 4.709 4.740 0.025 0.000 0.243 127 N C 0.813 176.256 175.510 -0.111 0.000 1.287 127 N CA -0.029 52.967 53.050 -0.089 0.000 0.911 127 N CB 0.400 38.835 38.487 -0.086 0.000 1.142 127 N HN 0.696 nan 8.380 nan 0.000 0.451 128 E N 0.195 120.348 120.200 -0.078 0.000 2.265 128 E HA -0.212 4.153 4.350 0.025 0.000 0.196 128 E C 0.307 176.846 176.600 -0.101 0.000 0.996 128 E CA 1.007 57.349 56.400 -0.096 0.000 0.832 128 E CB 0.069 29.727 29.700 -0.071 0.000 0.756 128 E HN 0.559 nan 8.360 nan 0.000 0.491 129 D N 0.240 120.582 120.400 -0.097 0.000 2.350 129 D HA -0.200 4.455 4.640 0.025 0.000 0.216 129 D C 1.071 177.299 176.300 -0.121 0.000 0.968 129 D CA 0.516 54.458 54.000 -0.096 0.000 0.894 129 D CB -0.399 40.351 40.800 -0.083 0.000 0.909 129 D HN 0.365 nan 8.370 nan 0.000 0.520 130 L N -0.975 120.150 121.223 -0.163 0.000 4.040 130 L HA -0.253 4.102 4.340 0.025 0.000 0.410 130 L C 0.498 177.234 176.870 -0.224 0.000 1.187 130 L CA 0.626 55.352 54.840 -0.191 0.000 0.956 130 L CB -2.372 39.616 42.059 -0.118 0.000 2.022 130 L HN 0.117 nan 8.230 nan 0.000 0.897 131 S N -2.307 113.238 115.700 -0.257 0.000 2.648 131 S HA 0.173 4.658 4.470 0.025 0.000 0.270 131 S C 0.437 174.866 174.600 -0.285 0.000 1.082 131 S CA 0.388 58.458 58.200 -0.218 0.000 1.116 131 S CB 1.162 64.292 63.200 -0.118 0.000 1.040 131 S HN 0.617 nan 8.310 nan 0.000 0.572 132 S N -0.099 115.382 115.700 -0.365 0.000 2.627 132 S HA 0.795 5.280 4.470 0.025 0.000 0.283 132 S C -1.772 172.571 174.600 -0.429 0.000 1.127 132 S CA -0.908 57.117 58.200 -0.291 0.000 0.863 132 S CB 1.167 64.312 63.200 -0.092 0.000 1.121 132 S HN 0.356 nan 8.310 nan 0.000 0.479 133 W N 0.309 121.642 121.300 0.056 0.000 2.639 133 W HA 0.612 5.287 4.660 0.025 0.000 0.347 133 W C -0.397 176.139 176.519 0.028 0.000 1.067 133 W CA -0.581 56.803 57.345 0.065 0.000 1.218 133 W CB 2.058 31.565 29.460 0.078 0.000 1.393 133 W HN 0.577 nan 8.180 nan 0.000 0.557 134 T N 2.391 117.118 114.554 0.288 0.000 2.772 134 T HA 0.617 4.982 4.350 0.025 0.000 0.288 134 T C -0.321 174.447 174.700 0.114 0.000 0.994 134 T CA -0.463 61.732 62.100 0.157 0.000 0.951 134 T CB 0.716 69.651 68.868 0.112 0.000 0.933 134 T HN 0.482 nan 8.240 nan 0.000 0.447 135 A N 2.141 124.971 122.820 0.017 0.000 2.301 135 A HA 0.761 5.097 4.320 0.025 0.000 0.312 135 A C 1.304 178.824 177.584 -0.107 0.000 1.182 135 A CA -0.588 51.373 52.037 -0.127 0.000 0.826 135 A CB 0.581 19.455 19.000 -0.211 0.000 1.134 135 A HN 0.943 nan 8.150 nan 0.000 0.501 136 A N 1.868 124.602 122.820 -0.143 0.000 2.067 136 A HA 0.354 4.689 4.320 0.025 0.000 0.217 136 A C 0.573 178.139 177.584 -0.030 0.000 1.156 136 A CA 1.667 53.680 52.037 -0.040 0.000 0.683 136 A CB -0.370 18.643 19.000 0.023 0.000 0.808 136 A HN 1.012 nan 8.150 nan 0.000 0.455 137 D N -5.136 115.209 120.400 -0.091 0.000 2.738 137 D HA 0.160 4.815 4.640 0.025 0.000 0.308 137 D C 0.490 176.709 176.300 -0.135 0.000 1.311 137 D CA 0.271 54.241 54.000 -0.050 0.000 0.799 137 D CB -0.273 40.568 40.800 0.069 0.000 1.332 137 D HN -0.041 nan 8.370 nan 0.000 0.441 138 T N -2.972 111.513 114.554 -0.115 0.000 2.962 138 T HA 0.095 4.460 4.350 0.025 0.000 0.270 138 T C 1.808 176.330 174.700 -0.297 0.000 1.088 138 T CA 1.286 63.280 62.100 -0.178 0.000 1.127 138 T CB -0.511 68.278 68.868 -0.132 0.000 0.883 138 T HN 0.601 nan 8.240 nan 0.000 0.493 139 A N 2.083 124.697 122.820 -0.343 0.000 1.855 139 A HA 0.400 4.735 4.320 0.025 0.000 0.215 139 A C 2.846 180.120 177.584 -0.516 0.000 1.191 139 A CA 1.591 53.317 52.037 -0.518 0.000 0.613 139 A CB -1.456 17.064 19.000 -0.800 0.000 0.829 139 A HN 0.688 nan 8.150 nan 0.000 0.442 140 A N -0.679 121.813 122.820 -0.548 0.000 1.978 140 A HA -0.235 4.100 4.320 0.025 0.000 0.220 140 A C 2.055 179.270 177.584 -0.615 0.000 1.170 140 A CA 1.728 53.205 52.037 -0.934 0.000 0.636 140 A CB -0.622 17.667 19.000 -1.185 0.000 0.810 140 A HN 0.679 nan 8.150 nan 0.000 0.448 141 Q N -0.605 118.930 119.800 -0.442 0.000 2.181 141 Q HA -0.165 4.191 4.340 0.025 0.000 0.205 141 Q C 1.875 177.640 176.000 -0.392 0.000 0.980 141 Q CA 1.312 56.909 55.803 -0.343 0.000 0.862 141 Q CB -0.299 28.292 28.738 -0.245 0.000 0.905 141 Q HN 0.657 nan 8.270 nan 0.000 0.429 142 I N 0.230 120.492 120.570 -0.514 0.000 2.202 142 I HA -0.204 3.981 4.170 0.025 0.000 0.242 142 I C 2.140 177.947 176.117 -0.517 0.000 1.091 142 I CA 1.450 62.413 61.300 -0.562 0.000 1.368 142 I CB -1.622 35.829 38.000 -0.915 0.000 1.058 142 I HN 0.174 nan 8.210 nan 0.000 0.410 143 T N 0.681 114.882 114.554 -0.589 0.000 2.720 143 T HA -0.268 4.098 4.350 0.025 0.000 0.268 143 T C 1.878 176.041 174.700 -0.896 0.000 1.037 143 T CA 1.748 63.398 62.100 -0.751 0.000 1.144 143 T CB -0.273 68.118 68.868 -0.795 0.000 0.864 143 T HN 0.396 nan 8.240 nan 0.000 0.444 144 Q N 0.775 120.157 119.800 -0.696 0.000 2.030 144 Q HA -0.168 4.187 4.340 0.025 0.000 0.204 144 Q C 2.487 178.301 176.000 -0.310 0.000 0.986 144 Q CA 1.502 56.977 55.803 -0.547 0.000 0.843 144 Q CB -0.050 28.499 28.738 -0.316 0.000 0.904 144 Q HN 0.441 nan 8.270 nan 0.000 0.420 145 R N 0.240 120.593 120.500 -0.245 0.000 2.083 145 R HA -0.151 4.205 4.340 0.025 0.000 0.237 145 R C 2.484 178.733 176.300 -0.086 0.000 1.137 145 R CA 1.775 57.796 56.100 -0.132 0.000 0.951 145 R CB -0.221 29.996 30.300 -0.138 0.000 0.851 145 R HN 0.183 nan 8.270 nan 0.000 0.434 146 K N -0.459 119.862 120.400 -0.132 0.000 2.063 146 K HA -0.185 4.150 4.320 0.025 0.000 0.208 146 K C 1.737 178.427 176.600 0.149 0.000 1.048 146 K CA 1.444 57.719 56.287 -0.020 0.000 0.928 146 K CB -0.023 32.440 32.500 -0.061 0.000 0.713 146 K HN 0.197 nan 8.250 nan 0.000 0.442 147 W N 1.304 122.488 121.300 -0.192 0.000 2.453 147 W HA -0.002 4.673 4.660 0.026 0.000 0.289 147 W C 1.812 178.319 176.519 -0.021 0.000 1.215 147 W CA 0.407 57.640 57.345 -0.187 0.000 1.297 147 W CB -0.662 28.490 29.460 -0.514 0.000 1.113 147 W HN 0.210 nan 8.180 nan 0.000 0.551 148 E N 0.143 120.465 120.200 0.204 0.000 2.051 148 E HA -0.171 4.195 4.350 0.025 0.000 0.192 148 E C 2.334 179.017 176.600 0.139 0.000 0.991 148 E CA 1.633 58.163 56.400 0.216 0.000 0.799 148 E CB -0.418 29.380 29.700 0.163 0.000 0.748 148 E HN 0.101 nan 8.360 nan 0.000 0.449 149 A N 1.154 124.029 122.820 0.092 0.000 1.940 149 A HA -0.099 4.236 4.320 0.025 0.000 0.219 149 A C 2.193 179.817 177.584 0.067 0.000 1.176 149 A CA 1.694 53.769 52.037 0.064 0.000 0.631 149 A CB -0.373 18.649 19.000 0.037 0.000 0.814 149 A HN 0.273 nan 8.150 nan 0.000 0.446 150 A N -1.699 121.173 122.820 0.087 0.000 2.337 150 A HA 0.344 4.679 4.320 0.025 0.000 0.227 150 A C 0.757 178.374 177.584 0.055 0.000 1.259 150 A CA -0.063 52.009 52.037 0.058 0.000 0.870 150 A CB -0.112 18.917 19.000 0.048 0.000 0.927 150 A HN 0.315 nan 8.150 nan 0.000 0.497 151 R N -1.344 119.212 120.500 0.093 0.000 3.405 151 R HA -0.158 4.197 4.340 0.025 0.000 0.258 151 R C 0.863 177.217 176.300 0.090 0.000 1.030 151 R CA 0.825 56.983 56.100 0.097 0.000 0.691 151 R CB -2.980 27.353 30.300 0.055 0.000 1.093 151 R HN 0.371 nan 8.270 nan 0.000 0.448 152 V N -0.248 119.744 119.914 0.129 0.000 2.343 152 V HA -0.280 3.855 4.120 0.025 0.000 0.247 152 V C 2.603 178.801 176.094 0.174 0.000 1.051 152 V CA 2.305 64.643 62.300 0.063 0.000 1.036 152 V CB -0.472 31.275 31.823 -0.128 0.000 0.654 152 V HN 0.628 nan 8.190 nan 0.000 0.451 153 A N -0.013 123.007 122.820 0.333 0.000 1.908 153 A HA -0.279 4.056 4.320 0.025 0.000 0.218 153 A C 2.102 179.681 177.584 -0.009 0.000 1.181 153 A CA 2.170 54.247 52.037 0.067 0.000 0.627 153 A CB -0.524 18.397 19.000 -0.132 0.000 0.818 153 A HN 0.569 nan 8.150 nan 0.000 0.445 154 E N -0.044 120.170 120.200 0.023 0.000 2.110 154 E HA -0.194 4.171 4.350 0.025 0.000 0.193 154 E C 2.259 178.862 176.600 0.004 0.000 0.988 154 E CA 1.615 58.017 56.400 0.004 0.000 0.804 154 E CB -0.254 29.455 29.700 0.014 0.000 0.745 154 E HN 0.771 nan 8.360 nan 0.000 0.458 155 Q N -0.026 119.775 119.800 0.002 0.000 2.046 155 Q HA -0.060 4.295 4.340 0.025 0.000 0.200 155 Q C 2.189 178.191 176.000 0.003 0.000 0.975 155 Q CA 0.890 56.687 55.803 -0.010 0.000 0.836 155 Q CB -0.043 28.666 28.738 -0.048 0.000 0.896 155 Q HN 0.162 nan 8.270 nan 0.000 0.428 156 R N 0.721 121.213 120.500 -0.014 0.000 2.073 156 R HA -0.125 4.230 4.340 0.025 0.000 0.234 156 R C 2.237 178.576 176.300 0.065 0.000 1.134 156 R CA 1.181 57.285 56.100 0.007 0.000 0.952 156 R CB -0.639 29.652 30.300 -0.015 0.000 0.850 156 R HN 0.268 nan 8.270 nan 0.000 0.433 157 R N 0.908 121.413 120.500 0.008 0.000 2.096 157 R HA -0.146 4.209 4.340 0.025 0.000 0.240 157 R C 2.229 178.544 176.300 0.026 0.000 1.139 157 R CA 1.795 57.894 56.100 -0.000 0.000 0.952 157 R CB -0.308 29.970 30.300 -0.036 0.000 0.854 157 R HN 0.239 nan 8.270 nan 0.000 0.436 158 A N 0.163 123.005 122.820 0.037 0.000 1.883 158 A HA -0.245 4.090 4.320 0.025 0.000 0.217 158 A C 2.058 179.687 177.584 0.075 0.000 1.186 158 A CA 1.557 53.620 52.037 0.043 0.000 0.624 158 A CB -0.998 18.026 19.000 0.041 0.000 0.822 158 A HN 0.668 nan 8.150 nan 0.000 0.444 159 Y N 0.482 120.779 120.300 -0.005 0.000 2.114 159 Y HA -0.178 4.387 4.550 0.024 0.000 0.284 159 Y C 1.959 177.894 175.900 0.058 0.000 1.143 159 Y CA 1.996 60.108 58.100 0.020 0.000 1.135 159 Y CB -0.399 38.049 38.460 -0.021 0.000 0.980 159 Y HN 0.204 nan 8.280 nan 0.000 0.499 160 L N 0.080 121.300 121.223 -0.005 0.000 2.083 160 L HA -0.194 4.161 4.340 0.025 0.000 0.209 160 L C 2.215 179.025 176.870 -0.099 0.000 1.083 160 L CA 1.780 56.581 54.840 -0.065 0.000 0.752 160 L CB -0.460 41.648 42.059 0.080 0.000 0.899 160 L HN 0.314 nan 8.230 nan 0.000 0.433 161 E N -0.727 119.436 120.200 -0.061 0.000 2.385 161 E HA 0.001 4.366 4.350 0.025 0.000 0.194 161 E C 1.581 178.145 176.600 -0.060 0.000 1.013 161 E CA 0.526 56.896 56.400 -0.050 0.000 0.866 161 E CB 0.268 29.950 29.700 -0.031 0.000 0.832 161 E HN 0.539 nan 8.360 nan 0.000 0.500 162 G N 0.831 109.583 108.800 -0.079 0.000 2.727 162 G HA2 0.058 4.033 3.960 0.025 0.000 0.212 162 G HA3 0.058 4.033 3.960 0.025 0.000 0.212 162 G C 1.205 176.064 174.900 -0.069 0.000 2.076 162 G CA -0.376 44.691 45.100 -0.054 0.000 0.744 162 G HN -0.027 nan 8.290 nan 0.000 0.775 163 L N 0.240 121.442 121.223 -0.035 0.000 2.021 163 L HA -0.243 4.112 4.340 0.025 0.000 0.215 163 L C 3.013 179.886 176.870 0.005 0.000 1.074 163 L CA 1.529 56.431 54.840 0.103 0.000 0.760 163 L CB -0.545 41.650 42.059 0.228 0.000 0.889 163 L HN 0.485 nan 8.230 nan 0.000 0.433 164 c N -0.618 117.699 118.600 -0.471 0.000 2.398 164 c HA -0.168 4.417 4.570 0.025 0.000 0.276 164 c C 2.779 176.846 174.090 -0.038 0.000 1.222 164 c CA 1.204 57.327 56.329 -0.344 0.000 1.746 164 c CB -0.495 41.702 42.510 -0.522 0.000 2.039 164 c HN 0.386 nan 8.230 nan 0.000 0.470 165 V N 0.361 120.234 119.914 -0.067 0.000 2.407 165 V HA -0.134 4.001 4.120 0.025 0.000 0.245 165 V C 2.353 178.415 176.094 -0.055 0.000 1.041 165 V CA 2.153 64.434 62.300 -0.032 0.000 1.040 165 V CB -0.734 31.065 31.823 -0.040 0.000 0.671 165 V HN 0.589 nan 8.190 nan 0.000 0.455 166 E N -0.886 119.272 120.200 -0.071 0.000 2.051 166 E HA -0.260 4.105 4.350 0.025 0.000 0.192 166 E C 2.053 178.485 176.600 -0.280 0.000 0.991 166 E CA 1.902 58.202 56.400 -0.168 0.000 0.799 166 E CB -0.227 29.366 29.700 -0.179 0.000 0.748 166 E HN 0.700 nan 8.360 nan 0.000 0.449 167 W N 0.691 121.854 121.300 -0.229 0.000 2.418 167 W HA -0.088 4.585 4.660 0.021 0.000 0.292 167 W C 2.183 178.284 176.519 -0.698 0.000 1.213 167 W CA 0.139 57.199 57.345 -0.474 0.000 1.283 167 W CB -0.398 28.882 29.460 -0.300 0.000 1.119 167 W HN 0.121 nan 8.180 nan 0.000 0.542 168 L N 1.205 122.375 121.223 -0.089 0.000 2.012 168 L HA -0.168 4.187 4.340 0.025 0.000 0.210 168 L C 2.254 179.047 176.870 -0.128 0.000 1.073 168 L CA 1.932 56.757 54.840 -0.024 0.000 0.748 168 L CB -0.845 41.260 42.059 0.076 0.000 0.891 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.884 119.524 120.500 -0.153 0.000 2.096 169 R HA -0.155 4.200 4.340 0.025 0.000 0.235 169 R C 2.446 178.617 176.300 -0.215 0.000 1.127 169 R CA 1.459 57.460 56.100 -0.165 0.000 0.968 169 R CB -0.452 29.764 30.300 -0.140 0.000 0.861 169 R HN 0.411 nan 8.270 nan 0.000 0.440 170 R N 0.273 120.594 120.500 -0.299 0.000 2.080 170 R HA -0.193 4.162 4.340 0.025 0.000 0.236 170 R C 1.833 178.035 176.300 -0.163 0.000 1.137 170 R CA 1.724 57.647 56.100 -0.296 0.000 0.943 170 R CB -0.281 29.731 30.300 -0.480 0.000 0.846 170 R HN 0.182 nan 8.270 nan 0.000 0.431 171 Y N 1.001 121.207 120.300 -0.156 0.000 2.165 171 Y HA -0.175 4.389 4.550 0.023 0.000 0.286 171 Y C 2.245 177.775 175.900 -0.616 0.000 1.155 171 Y CA 0.898 58.778 58.100 -0.367 0.000 1.164 171 Y CB -0.770 37.446 38.460 -0.406 0.000 0.978 171 Y HN 0.073 nan 8.280 nan 0.000 0.513 172 L N -0.376 120.665 121.223 -0.303 0.000 2.083 172 L HA -0.209 4.146 4.340 0.025 0.000 0.209 172 L C 2.480 179.161 176.870 -0.316 0.000 1.083 172 L CA 1.740 56.346 54.840 -0.390 0.000 0.752 172 L CB -0.381 41.456 42.059 -0.369 0.000 0.899 172 L HN 0.152 nan 8.230 nan 0.000 0.433 173 E N 0.535 120.599 120.200 -0.226 0.000 2.028 173 E HA -0.174 4.191 4.350 0.025 0.000 0.190 173 E C 1.909 178.422 176.600 -0.145 0.000 0.984 173 E CA 1.295 57.598 56.400 -0.161 0.000 0.800 173 E CB -0.077 29.547 29.700 -0.126 0.000 0.758 173 E HN 0.257 nan 8.360 nan 0.000 0.448 174 N N -0.087 118.538 118.700 -0.125 0.000 2.149 174 N HA -0.088 4.667 4.740 0.025 0.000 0.188 174 N C 1.249 176.700 175.510 -0.097 0.000 1.019 174 N CA 1.523 54.547 53.050 -0.043 0.000 0.857 174 N CB -0.455 38.089 38.487 0.094 0.000 0.997 174 N HN 0.301 nan 8.380 nan 0.000 0.426 175 G N 0.469 109.023 108.800 -0.411 0.000 3.605 175 G HA2 0.021 3.996 3.960 0.025 0.000 0.277 175 G HA3 0.021 3.996 3.960 0.025 0.000 0.277 175 G C 1.151 175.832 174.900 -0.365 0.000 1.093 175 G CA -0.217 44.529 45.100 -0.591 0.000 0.821 175 G HN 0.382 nan 8.290 nan 0.000 0.532 176 K N 0.515 120.778 120.400 -0.228 0.000 2.152 176 K HA -0.104 4.231 4.320 0.025 0.000 0.206 176 K C 1.515 178.067 176.600 -0.081 0.000 1.048 176 K CA 1.431 57.626 56.287 -0.154 0.000 0.933 176 K CB -0.132 32.303 32.500 -0.107 0.000 0.721 176 K HN 0.316 nan 8.250 nan 0.000 0.447 177 E N 0.515 120.683 120.200 -0.053 0.000 2.265 177 E HA -0.121 4.245 4.350 0.025 0.000 0.196 177 E C 1.578 178.174 176.600 -0.007 0.000 0.996 177 E CA 1.686 58.079 56.400 -0.012 0.000 0.832 177 E CB 0.072 29.776 29.700 0.008 0.000 0.756 177 E HN 0.738 nan 8.360 nan 0.000 0.491 178 T N -2.029 112.506 114.554 -0.033 0.000 3.138 178 T HA 0.115 4.480 4.350 0.025 0.000 0.245 178 T C 1.968 176.633 174.700 -0.058 0.000 0.982 178 T CA -0.329 61.741 62.100 -0.050 0.000 1.134 178 T CB -0.416 68.440 68.868 -0.020 0.000 1.032 178 T HN -0.021 nan 8.240 nan 0.000 0.442 179 L N 0.918 122.088 121.223 -0.089 0.000 2.131 179 L HA 0.026 4.381 4.340 0.025 0.000 0.210 179 L C 2.311 179.251 176.870 0.117 0.000 1.092 179 L CA 1.363 56.195 54.840 -0.014 0.000 0.759 179 L CB -0.556 41.344 42.059 -0.264 0.000 0.903 179 L HN 0.369 nan 8.230 nan 0.000 0.435 180 Q N -0.333 119.490 119.800 0.038 0.000 2.189 180 Q HA 0.151 4.507 4.340 0.025 0.000 0.221 180 Q C 0.123 176.206 176.000 0.139 0.000 0.848 180 Q CA -0.107 55.767 55.803 0.118 0.000 1.007 180 Q CB 0.638 29.387 28.738 0.019 0.000 1.116 180 Q HN 0.232 nan 8.270 nan 0.000 0.481 181 R N 0.922 121.518 120.500 0.160 0.000 2.360 181 R HA 0.560 4.915 4.340 0.025 0.000 0.318 181 R C -1.330 175.138 176.300 0.279 0.000 0.950 181 R CA -0.244 55.953 56.100 0.162 0.000 0.837 181 R CB 1.144 31.505 30.300 0.101 0.000 1.165 181 R HN 0.060 nan 8.270 nan 0.000 0.458 182 A N 4.366 127.346 122.820 0.266 0.000 2.260 182 A HA 0.274 4.609 4.320 0.025 0.000 0.308 182 A C -0.921 176.866 177.584 0.339 0.000 1.254 182 A CA -0.665 51.581 52.037 0.349 0.000 0.874 182 A CB 0.568 19.708 19.000 0.232 0.000 1.153 182 A HN 0.719 nan 8.150 nan 0.000 0.527 183 D N 5.156 125.808 120.400 0.420 0.000 2.317 183 D HA 0.354 5.009 4.640 0.025 0.000 0.234 183 D C -2.381 174.078 176.300 0.265 0.000 1.112 183 D CA -1.069 53.112 54.000 0.301 0.000 0.840 183 D CB 1.449 42.411 40.800 0.269 0.000 1.078 183 D HN 0.326 nan 8.370 nan 0.000 0.486 184 P HA 0.180 nan 4.420 nan 0.000 0.274 184 P C -2.622 174.696 177.300 0.030 0.000 1.237 184 P CA -1.396 61.757 63.100 0.089 0.000 0.793 184 P CB 0.087 31.857 31.700 0.116 0.000 0.977 185 P HA 0.169 nan 4.420 nan 0.000 0.276 185 P C -0.505 176.857 177.300 0.102 0.000 1.230 185 P CA 0.007 63.148 63.100 0.067 0.000 0.776 185 P CB 0.558 32.167 31.700 -0.152 0.000 0.888 186 K N 1.718 122.219 120.400 0.169 0.000 2.312 186 K HA 0.358 4.693 4.320 0.025 0.000 0.287 186 K C 0.538 177.267 176.600 0.216 0.000 1.062 186 K CA -0.171 56.212 56.287 0.160 0.000 0.934 186 K CB 0.305 32.895 32.500 0.151 0.000 1.027 186 K HN 0.496 nan 8.250 nan 0.000 0.478 187 T N 0.549 115.216 114.554 0.189 0.000 2.863 187 T HA 0.469 4.834 4.350 0.025 0.000 0.285 187 T C -0.632 174.235 174.700 0.278 0.000 1.009 187 T CA -0.971 61.250 62.100 0.201 0.000 0.989 187 T CB 1.322 70.240 68.868 0.083 0.000 1.004 187 T HN 0.788 nan 8.240 nan 0.000 0.455 188 H N -0.403 118.784 119.070 0.194 0.000 3.014 188 H HA 0.667 5.238 4.556 0.025 0.000 0.337 188 H C -2.096 173.410 175.328 0.297 0.000 1.320 188 H CA -1.042 55.122 56.048 0.194 0.000 1.128 188 H CB 1.171 31.020 29.762 0.144 0.000 1.862 188 H HN 0.554 nan 8.280 nan 0.000 0.536 189 V N 2.093 122.205 119.914 0.330 0.000 2.448 189 V HA 0.386 4.521 4.120 0.025 0.000 0.295 189 V C 0.414 176.771 176.094 0.439 0.000 1.025 189 V CA -0.296 62.222 62.300 0.364 0.000 0.859 189 V CB 1.497 33.589 31.823 0.448 0.000 0.988 189 V HN 1.027 nan 8.190 nan 0.000 0.431 190 T N 0.737 115.490 114.554 0.332 0.000 2.945 190 T HA 0.567 4.932 4.350 0.025 0.000 0.286 190 T C -0.687 173.878 174.700 -0.225 0.000 1.025 190 T CA -0.625 61.559 62.100 0.141 0.000 1.039 190 T CB 1.861 70.838 68.868 0.181 0.000 1.068 190 T HN 0.716 nan 8.240 nan 0.000 0.497 191 H N 0.766 119.439 119.070 -0.662 0.000 2.689 191 H HA 0.355 4.926 4.556 0.025 0.000 0.346 191 H C -1.477 173.344 175.328 -0.844 0.000 1.037 191 H CA -0.507 55.004 56.048 -0.896 0.000 1.234 191 H CB 1.214 30.082 29.762 -1.490 0.000 1.572 191 H HN 0.922 nan 8.280 nan 0.000 0.524 192 H N 5.217 123.966 119.070 -0.536 0.000 3.036 192 H HA 0.251 4.822 4.556 0.025 0.000 0.295 192 H C -2.465 172.632 175.328 -0.385 0.000 1.124 192 H CA -1.733 54.131 56.048 -0.307 0.000 1.507 192 H CB 1.373 30.998 29.762 -0.229 0.000 1.591 192 H HN 0.454 nan 8.280 nan 0.000 0.510 193 P HA -0.132 nan 4.420 nan 0.000 0.262 193 P C 1.073 178.286 177.300 -0.145 0.000 1.182 193 P CA 0.221 63.223 63.100 -0.163 0.000 0.761 193 P CB 1.029 32.703 31.700 -0.043 0.000 0.795 194 V N 1.108 120.909 119.914 -0.188 0.000 2.795 194 V HA 0.151 4.286 4.120 0.025 0.000 0.243 194 V C 0.662 176.660 176.094 -0.160 0.000 1.069 194 V CA 1.598 63.799 62.300 -0.164 0.000 1.089 194 V CB -0.306 31.408 31.823 -0.180 0.000 0.756 194 V HN 0.643 nan 8.190 nan 0.000 0.471 195 S N -1.252 114.325 115.700 -0.206 0.000 2.790 195 S HA 0.398 4.883 4.470 0.025 0.000 0.292 195 S C 0.050 174.536 174.600 -0.189 0.000 1.197 195 S CA 0.148 58.220 58.200 -0.213 0.000 0.851 195 S CB 1.081 64.078 63.200 -0.339 0.000 1.217 195 S HN 0.104 nan 8.310 nan 0.000 0.526 196 D N 0.883 121.205 120.400 -0.129 0.000 2.219 196 D HA -0.010 4.645 4.640 0.025 0.000 0.205 196 D C 1.282 177.589 176.300 0.012 0.000 0.970 196 D CA 1.708 55.698 54.000 -0.017 0.000 0.851 196 D CB -0.267 40.577 40.800 0.072 0.000 0.943 196 D HN 0.772 nan 8.370 nan 0.000 0.488 197 H N -1.777 117.282 119.070 -0.018 0.000 2.923 197 H HA 0.455 5.026 4.556 0.025 0.000 0.268 197 H C -0.155 175.151 175.328 -0.036 0.000 1.148 197 H CA -0.206 55.832 56.048 -0.017 0.000 1.146 197 H CB 0.841 30.596 29.762 -0.011 0.000 1.607 197 H HN -0.008 nan 8.280 nan 0.000 0.566 198 E N 0.747 120.774 120.200 -0.287 0.000 2.356 198 E HA 0.725 5.090 4.350 0.025 0.000 0.275 198 E C -1.393 175.053 176.600 -0.257 0.000 0.904 198 E CA -1.062 55.200 56.400 -0.229 0.000 0.757 198 E CB 2.965 32.514 29.700 -0.250 0.000 1.232 198 E HN 0.366 nan 8.360 nan 0.000 0.442 199 A N 1.193 123.823 122.820 -0.316 0.000 2.539 199 A HA 0.652 4.987 4.320 0.025 0.000 0.296 199 A C -0.805 176.462 177.584 -0.529 0.000 1.073 199 A CA -0.661 51.087 52.037 -0.481 0.000 0.700 199 A CB 1.856 20.410 19.000 -0.743 0.000 1.296 199 A HN 0.415 nan 8.150 nan 0.000 0.405 200 T N 2.265 116.510 114.554 -0.514 0.000 2.771 200 T HA 0.513 4.878 4.350 0.025 0.000 0.291 200 T C -0.254 174.115 174.700 -0.551 0.000 0.954 200 T CA 0.090 61.925 62.100 -0.442 0.000 1.045 200 T CB 0.079 68.791 68.868 -0.259 0.000 0.917 200 T HN 0.403 nan 8.240 nan 0.000 0.484 201 L N 3.840 124.717 121.223 -0.575 0.000 2.296 201 L HA 0.576 4.931 4.340 0.025 0.000 0.286 201 L C 0.406 177.151 176.870 -0.208 0.000 1.023 201 L CA -0.732 53.818 54.840 -0.484 0.000 0.812 201 L CB 1.344 42.934 42.059 -0.783 0.000 1.223 201 L HN 0.434 nan 8.230 nan 0.000 0.421 202 R N 2.886 123.401 120.500 0.025 0.000 2.439 202 R HA 0.417 4.772 4.340 0.025 0.000 0.310 202 R C -1.321 175.086 176.300 0.178 0.000 0.955 202 R CA -0.431 55.696 56.100 0.044 0.000 0.853 202 R CB 1.631 31.768 30.300 -0.272 0.000 1.171 202 R HN 0.695 nan 8.270 nan 0.000 0.449 203 c N 6.538 125.281 118.600 0.238 0.000 2.273 203 c HA 0.534 5.119 4.570 0.025 0.000 0.328 203 c C -0.901 173.141 174.090 -0.081 0.000 1.275 203 c CA -0.618 55.738 56.329 0.045 0.000 1.704 203 c CB -0.559 41.785 42.510 -0.278 0.000 2.326 203 c HN 0.899 nan 8.230 nan 0.000 0.517 204 W N 4.347 125.592 121.300 -0.092 0.000 2.469 204 W HA 0.614 5.289 4.660 0.025 0.000 0.320 204 W C 0.005 176.539 176.519 0.024 0.000 1.086 204 W CA -0.349 56.970 57.345 -0.043 0.000 1.211 204 W CB 1.463 30.705 29.460 -0.365 0.000 1.298 204 W HN 0.904 nan 8.180 nan 0.000 0.525 205 A N 4.592 127.652 122.820 0.401 0.000 2.353 205 A HA 0.858 5.194 4.320 0.025 0.000 0.299 205 A C -1.475 176.472 177.584 0.606 0.000 1.089 205 A CA -0.594 51.645 52.037 0.336 0.000 0.736 205 A CB 0.648 19.679 19.000 0.052 0.000 1.195 205 A HN 0.671 nan 8.150 nan 0.000 0.447 206 L N 1.283 122.816 121.223 0.517 0.000 2.354 206 L HA 0.728 5.083 4.340 0.025 0.000 0.264 206 L C 1.169 178.235 176.870 0.327 0.000 1.008 206 L CA -0.295 54.792 54.840 0.411 0.000 0.819 206 L CB 2.131 44.371 42.059 0.301 0.000 1.339 206 L HN 1.282 nan 8.230 nan 0.000 0.420 207 G N 1.620 110.505 108.800 0.142 0.000 2.198 207 G HA2 -0.303 3.672 3.960 0.025 0.000 0.260 207 G HA3 -0.303 3.672 3.960 0.025 0.000 0.260 207 G C -0.249 174.739 174.900 0.146 0.000 1.025 207 G CA 0.633 45.783 45.100 0.084 0.000 0.769 207 G HN 0.549 nan 8.290 nan 0.000 0.507 208 F N -1.375 118.634 119.950 0.099 0.000 2.399 208 F HA 0.854 5.396 4.527 0.026 0.000 0.328 208 F C -0.179 175.820 175.800 0.332 0.000 1.084 208 F CA -2.637 55.386 58.000 0.038 0.000 1.053 208 F CB 1.125 39.919 39.000 -0.344 0.000 1.209 208 F HN 0.185 nan 8.300 nan 0.000 0.502 209 Y N 2.969 123.544 120.300 0.458 0.000 2.482 209 Y HA 0.499 5.065 4.550 0.026 0.000 0.334 209 Y C -2.960 173.278 175.900 0.563 0.000 1.091 209 Y CA -2.502 55.902 58.100 0.507 0.000 1.027 209 Y CB 2.318 40.979 38.460 0.336 0.000 1.306 209 Y HN 0.521 nan 8.280 nan 0.000 0.446 210 P HA 0.206 nan 4.420 nan 0.000 0.279 210 P C -0.046 177.207 177.300 -0.078 0.000 1.282 210 P CA 0.407 63.031 63.100 -0.794 0.000 0.788 210 P CB 0.964 32.293 31.700 -0.618 0.000 1.139 211 A N -0.738 121.804 122.820 -0.463 0.000 2.019 211 A HA -0.142 4.193 4.320 0.025 0.000 0.219 211 A C 1.141 178.714 177.584 -0.019 0.000 1.164 211 A CA 1.195 52.887 52.037 -0.574 0.000 0.644 211 A CB -1.203 16.992 19.000 -1.342 0.000 0.805 211 A HN 0.601 nan 8.150 nan 0.000 0.449 212 E N -0.096 120.051 120.200 -0.088 0.000 2.493 212 E HA 0.360 4.726 4.350 0.025 0.000 0.255 212 E C -0.562 176.037 176.600 -0.002 0.000 0.999 212 E CA 0.496 56.852 56.400 -0.073 0.000 0.934 212 E CB -0.091 29.525 29.700 -0.140 0.000 0.940 212 E HN 0.413 nan 8.360 nan 0.000 0.473 213 I N 3.040 123.588 120.570 -0.036 0.000 2.908 213 I HA 0.306 4.491 4.170 0.025 0.000 0.300 213 I C -1.327 174.729 176.117 -0.102 0.000 1.385 213 I CA -0.400 60.842 61.300 -0.098 0.000 1.004 213 I CB 2.279 40.070 38.000 -0.348 0.000 1.309 213 I HN 0.445 nan 8.210 nan 0.000 0.449 214 T N 6.741 121.233 114.554 -0.104 0.000 2.809 214 T HA 0.576 4.941 4.350 0.025 0.000 0.284 214 T C -0.774 173.870 174.700 -0.095 0.000 0.992 214 T CA -0.393 61.657 62.100 -0.082 0.000 0.957 214 T CB 1.064 69.896 68.868 -0.060 0.000 0.942 214 T HN 0.265 nan 8.240 nan 0.000 0.439 215 L N 4.080 125.248 121.223 -0.092 0.000 2.349 215 L HA 0.669 5.024 4.340 0.025 0.000 0.278 215 L C 0.124 176.947 176.870 -0.078 0.000 0.996 215 L CA -0.673 54.100 54.840 -0.110 0.000 0.825 215 L CB 1.878 43.867 42.059 -0.117 0.000 1.243 215 L HN 0.787 nan 8.230 nan 0.000 0.412 216 T N -1.983 112.518 114.554 -0.088 0.000 2.903 216 T HA 0.535 4.901 4.350 0.025 0.000 0.299 216 T C -1.192 173.473 174.700 -0.058 0.000 1.093 216 T CA -0.737 61.361 62.100 -0.003 0.000 1.002 216 T CB 1.446 70.337 68.868 0.038 0.000 1.127 216 T HN 0.335 nan 8.240 nan 0.000 0.488 217 W N 1.076 122.460 121.300 0.139 0.000 2.469 217 W HA 0.571 5.246 4.660 0.026 0.000 0.320 217 W C 0.326 176.962 176.519 0.194 0.000 1.086 217 W CA -0.580 56.882 57.345 0.194 0.000 1.211 217 W CB 1.575 31.151 29.460 0.194 0.000 1.298 217 W HN 0.610 nan 8.180 nan 0.000 0.525 218 Q N 2.709 122.827 119.800 0.530 0.000 2.345 218 Q HA 0.479 4.834 4.340 0.025 0.000 0.268 218 Q C -0.535 175.576 176.000 0.186 0.000 1.054 218 Q CA -1.242 54.742 55.803 0.303 0.000 0.835 218 Q CB 2.780 31.662 28.738 0.239 0.000 1.339 218 Q HN 0.310 nan 8.270 nan 0.000 0.447 219 R N 2.175 122.647 120.500 -0.048 0.000 2.360 219 R HA 0.126 4.481 4.340 0.025 0.000 0.318 219 R C -1.070 175.121 176.300 -0.181 0.000 0.950 219 R CA -0.089 55.781 56.100 -0.383 0.000 0.837 219 R CB 0.605 30.560 30.300 -0.576 0.000 1.165 219 R HN 0.716 nan 8.270 nan 0.000 0.458 220 D N 3.550 123.864 120.400 -0.144 0.000 2.811 220 D HA -0.192 4.463 4.640 0.025 0.000 0.231 220 D C 0.730 177.021 176.300 -0.014 0.000 1.157 220 D CA 1.766 55.732 54.000 -0.057 0.000 0.716 220 D CB -1.110 39.654 40.800 -0.060 0.000 1.077 220 D HN 1.072 nan 8.370 nan 0.000 0.428 221 G N -0.047 108.764 108.800 0.019 0.000 2.162 221 G HA2 -0.359 3.616 3.960 0.025 0.000 0.260 221 G HA3 -0.359 3.616 3.960 0.025 0.000 0.260 221 G C 0.045 174.940 174.900 -0.008 0.000 0.976 221 G CA 0.608 45.722 45.100 0.023 0.000 0.655 221 G HN 0.629 nan 8.290 nan 0.000 0.533 222 E N 0.795 120.991 120.200 -0.006 0.000 2.166 222 E HA 0.415 4.780 4.350 0.025 0.000 0.275 222 E C -0.648 175.964 176.600 0.020 0.000 0.941 222 E CA -0.926 55.471 56.400 -0.006 0.000 0.784 222 E CB 0.652 30.345 29.700 -0.011 0.000 1.115 222 E HN 0.146 nan 8.360 nan 0.000 0.399 223 D N 3.388 123.798 120.400 0.017 0.000 2.455 223 D HA -0.012 4.644 4.640 0.025 0.000 0.241 223 D C -0.013 176.333 176.300 0.077 0.000 1.138 223 D CA 0.379 54.409 54.000 0.050 0.000 0.877 223 D CB 0.889 41.703 40.800 0.023 0.000 1.187 223 D HN 0.389 nan 8.370 nan 0.000 0.451 224 Q N 1.555 121.436 119.800 0.134 0.000 2.341 224 Q HA 0.084 4.440 4.340 0.025 0.000 0.325 224 Q C 1.053 177.126 176.000 0.122 0.000 0.920 224 Q CA -0.133 55.755 55.803 0.142 0.000 1.065 224 Q CB 0.216 29.087 28.738 0.222 0.000 1.218 224 Q HN 0.419 nan 8.270 nan 0.000 0.434 225 T N 0.675 115.280 114.554 0.086 0.000 2.624 225 T HA -0.258 4.108 4.350 0.025 0.000 0.268 225 T C 1.699 176.434 174.700 0.058 0.000 1.041 225 T CA 1.886 64.026 62.100 0.066 0.000 1.159 225 T CB 0.132 69.023 68.868 0.039 0.000 0.863 225 T HN 0.269 nan 8.240 nan 0.000 0.434 226 Q N 0.905 120.734 119.800 0.047 0.000 2.224 226 Q HA -0.086 4.270 4.340 0.025 0.000 0.203 226 Q C 1.374 177.398 176.000 0.041 0.000 0.970 226 Q CA 1.285 57.109 55.803 0.036 0.000 0.865 226 Q CB -0.136 28.619 28.738 0.028 0.000 0.922 226 Q HN 0.471 nan 8.270 nan 0.000 0.445 227 D N -0.820 119.613 120.400 0.055 0.000 2.349 227 D HA 0.052 4.707 4.640 0.025 0.000 0.214 227 D C -0.403 175.928 176.300 0.052 0.000 1.063 227 D CA 0.240 54.268 54.000 0.047 0.000 0.847 227 D CB 0.448 41.279 40.800 0.052 0.000 0.933 227 D HN 0.071 nan 8.370 nan 0.000 0.513 228 T N 1.119 115.725 114.554 0.086 0.000 2.767 228 T HA 0.148 4.514 4.350 0.025 0.000 0.288 228 T C 0.115 174.875 174.700 0.099 0.000 0.963 228 T CA -0.465 61.712 62.100 0.128 0.000 1.019 228 T CB 2.167 71.161 68.868 0.210 0.000 0.923 228 T HN -0.028 nan 8.240 nan 0.000 0.468 229 E N 3.221 123.493 120.200 0.121 0.000 2.152 229 E HA 0.332 4.698 4.350 0.025 0.000 0.285 229 E C -1.216 175.422 176.600 0.062 0.000 1.043 229 E CA -0.656 55.805 56.400 0.102 0.000 0.839 229 E CB 0.462 30.265 29.700 0.172 0.000 1.069 229 E HN 0.310 nan 8.360 nan 0.000 0.399 230 L N 6.900 128.074 121.223 -0.083 0.000 2.342 230 L HA 0.258 4.613 4.340 0.025 0.000 0.276 230 L C -0.684 175.971 176.870 -0.357 0.000 0.997 230 L CA -0.809 53.921 54.840 -0.183 0.000 0.838 230 L CB 1.445 43.456 42.059 -0.081 0.000 1.224 230 L HN 0.420 nan 8.230 nan 0.000 0.416 231 V N 1.438 120.931 119.914 -0.702 0.000 3.003 231 V HA 0.434 4.570 4.120 0.025 0.000 0.305 231 V C 0.408 176.274 176.094 -0.379 0.000 1.078 231 V CA -0.782 61.117 62.300 -0.668 0.000 1.083 231 V CB 1.117 32.295 31.823 -1.073 0.000 1.039 231 V HN 0.880 nan 8.190 nan 0.000 0.481 232 E N 1.693 121.745 120.200 -0.247 0.000 2.414 232 E HA 0.108 4.473 4.350 0.025 0.000 0.263 232 E C -0.078 176.466 176.600 -0.093 0.000 1.000 232 E CA -0.320 55.998 56.400 -0.136 0.000 0.914 232 E CB 0.565 30.209 29.700 -0.093 0.000 0.948 232 E HN 0.896 nan 8.360 nan 0.000 0.444 233 T N 5.275 119.814 114.554 -0.025 0.000 2.908 233 T HA 0.046 4.411 4.350 0.025 0.000 0.301 233 T C 0.042 174.810 174.700 0.113 0.000 1.019 233 T CA 0.269 62.418 62.100 0.081 0.000 1.152 233 T CB 0.067 68.990 68.868 0.092 0.000 0.966 233 T HN 0.452 nan 8.240 nan 0.000 0.540 234 R N 3.156 123.765 120.500 0.182 0.000 2.686 234 R HA 0.567 4.923 4.340 0.025 0.000 0.283 234 R C -3.298 173.114 176.300 0.187 0.000 0.978 234 R CA -2.471 53.730 56.100 0.168 0.000 0.897 234 R CB 1.587 31.942 30.300 0.091 0.000 1.192 234 R HN 0.269 nan 8.270 nan 0.000 0.457 235 P HA 0.112 nan 4.420 nan 0.000 0.280 235 P C -0.020 177.170 177.300 -0.185 0.000 1.244 235 P CA -0.245 62.714 63.100 -0.235 0.000 0.784 235 P CB 1.728 33.323 31.700 -0.174 0.000 0.913 236 A N 3.094 125.749 122.820 -0.276 0.000 2.067 236 A HA 0.282 4.617 4.320 0.025 0.000 0.217 236 A C 1.659 179.168 177.584 -0.125 0.000 1.156 236 A CA 1.358 53.305 52.037 -0.149 0.000 0.683 236 A CB -1.270 17.644 19.000 -0.143 0.000 0.808 236 A HN 0.702 nan 8.150 nan 0.000 0.455 237 G N -0.158 108.541 108.800 -0.168 0.000 2.176 237 G HA2 -0.233 3.742 3.960 0.025 0.000 0.232 237 G HA3 -0.233 3.742 3.960 0.025 0.000 0.232 237 G C 0.105 174.939 174.900 -0.112 0.000 0.986 237 G CA 0.718 45.748 45.100 -0.118 0.000 0.643 237 G HN 0.871 nan 8.290 nan 0.000 0.522 238 D N -0.521 119.799 120.400 -0.134 0.000 2.623 238 D HA 0.323 4.978 4.640 0.025 0.000 0.252 238 D C 1.253 177.481 176.300 -0.119 0.000 1.294 238 D CA 0.370 54.309 54.000 -0.103 0.000 0.824 238 D CB -0.260 40.494 40.800 -0.077 0.000 1.070 238 D HN 1.123 nan 8.370 nan 0.000 0.487 239 R N -1.307 119.094 120.500 -0.164 0.000 3.415 239 R HA -0.233 4.123 4.340 0.025 0.000 0.433 239 R C -0.368 175.787 176.300 -0.242 0.000 0.524 239 R CA 1.732 57.740 56.100 -0.154 0.000 1.484 239 R CB -3.005 27.225 30.300 -0.116 0.000 2.053 239 R HN 0.327 nan 8.270 nan 0.000 0.346 240 T N -1.340 113.042 114.554 -0.288 0.000 2.862 240 T HA 0.704 5.070 4.350 0.025 0.000 0.276 240 T C 0.070 174.315 174.700 -0.757 0.000 0.974 240 T CA -0.437 61.498 62.100 -0.276 0.000 0.966 240 T CB 0.942 69.742 68.868 -0.113 0.000 1.072 240 T HN 0.206 nan 8.240 nan 0.000 0.538 241 F N -0.431 119.213 119.950 -0.509 0.000 2.631 241 F HA 0.608 5.150 4.527 0.025 0.000 0.328 241 F C 0.395 175.637 175.800 -0.931 0.000 1.067 241 F CA -1.031 56.545 58.000 -0.706 0.000 0.969 241 F CB 2.301 40.841 39.000 -0.767 0.000 1.332 241 F HN 0.561 nan 8.300 nan 0.000 0.490 242 Q N 1.007 120.703 119.800 -0.173 0.000 2.421 242 Q HA 0.618 4.974 4.340 0.025 0.000 0.280 242 Q C -1.415 174.818 176.000 0.388 0.000 1.085 242 Q CA -1.262 54.662 55.803 0.201 0.000 0.807 242 Q CB 3.799 32.691 28.738 0.257 0.000 1.405 242 Q HN 0.528 nan 8.270 nan 0.000 0.419 243 K N 1.494 122.195 120.400 0.502 0.000 2.568 243 K HA 0.518 4.853 4.320 0.025 0.000 0.273 243 K C -1.944 174.743 176.600 0.144 0.000 0.951 243 K CA -0.616 55.804 56.287 0.221 0.000 0.854 243 K CB 1.992 34.630 32.500 0.230 0.000 1.424 243 K HN 0.751 nan 8.250 nan 0.000 0.427 244 W N 0.718 121.910 121.300 -0.179 0.000 3.083 244 W HA 0.810 5.485 4.660 0.025 0.000 0.333 244 W C -1.912 174.472 176.519 -0.224 0.000 1.217 244 W CA -1.106 56.004 57.345 -0.391 0.000 1.170 244 W CB 1.328 30.164 29.460 -1.041 0.000 1.437 244 W HN 0.670 nan 8.180 nan 0.000 0.557 245 A N 1.444 124.457 122.820 0.323 0.000 2.374 245 A HA 0.869 5.205 4.320 0.025 0.000 0.305 245 A C -1.288 176.668 177.584 0.621 0.000 1.053 245 A CA -0.544 51.717 52.037 0.374 0.000 0.726 245 A CB 1.273 20.390 19.000 0.195 0.000 1.229 245 A HN 1.255 nan 8.150 nan 0.000 0.431 246 A N 1.176 124.314 122.820 0.529 0.000 2.401 246 A HA 0.842 5.178 4.320 0.025 0.000 0.310 246 A C -1.142 176.432 177.584 -0.015 0.000 1.075 246 A CA -0.661 51.512 52.037 0.227 0.000 0.746 246 A CB 1.712 20.759 19.000 0.079 0.000 1.277 246 A HN 1.978 nan 8.150 nan 0.000 0.425 247 V N 2.262 121.939 119.914 -0.394 0.000 2.841 247 V HA 0.589 4.724 4.120 0.025 0.000 0.310 247 V C -1.069 174.724 176.094 -0.502 0.000 1.090 247 V CA -0.479 61.543 62.300 -0.463 0.000 0.930 247 V CB 2.200 33.615 31.823 -0.681 0.000 1.014 247 V HN 0.809 nan 8.190 nan 0.000 0.425 248 V N 6.956 126.664 119.914 -0.344 0.000 2.383 248 V HA 0.543 4.678 4.120 0.025 0.000 0.275 248 V C 0.048 175.931 176.094 -0.351 0.000 1.036 248 V CA -0.112 61.992 62.300 -0.327 0.000 0.889 248 V CB 1.357 33.059 31.823 -0.202 0.000 0.985 248 V HN 0.856 nan 8.190 nan 0.000 0.459 249 V N 3.936 123.590 119.914 -0.434 0.000 2.864 249 V HA 0.769 4.904 4.120 0.025 0.000 0.314 249 V C -2.818 173.169 176.094 -0.179 0.000 1.073 249 V CA -3.012 59.047 62.300 -0.402 0.000 0.956 249 V CB 2.058 33.386 31.823 -0.826 0.000 1.023 249 V HN 0.642 nan 8.190 nan 0.000 0.435 250 P HA 0.240 nan 4.420 nan 0.000 0.271 250 P C -0.101 177.213 177.300 0.024 0.000 1.216 250 P CA 0.291 63.408 63.100 0.029 0.000 0.771 250 P CB 0.547 32.296 31.700 0.083 0.000 0.864 251 S N 2.345 118.062 115.700 0.028 0.000 2.546 251 S HA 0.302 4.787 4.470 0.025 0.000 0.290 251 S C 1.613 176.264 174.600 0.084 0.000 1.290 251 S CA 1.283 59.514 58.200 0.051 0.000 1.069 251 S CB -0.606 62.625 63.200 0.052 0.000 0.846 251 S HN 0.896 nan 8.310 nan 0.000 0.495 252 G N 3.231 112.097 108.800 0.110 0.000 2.234 252 G HA2 -0.225 3.750 3.960 0.025 0.000 0.235 252 G HA3 -0.225 3.750 3.960 0.025 0.000 0.235 252 G C 0.342 175.322 174.900 0.134 0.000 0.997 252 G CA 0.213 45.383 45.100 0.117 0.000 0.623 252 G HN 0.668 nan 8.290 nan 0.000 0.514 253 E N 0.288 120.575 120.200 0.146 0.000 2.465 253 E HA 0.260 4.625 4.350 0.025 0.000 0.195 253 E C 1.624 178.395 176.600 0.285 0.000 1.028 253 E CA 0.067 56.583 56.400 0.192 0.000 0.899 253 E CB 0.161 29.986 29.700 0.209 0.000 1.032 253 E HN 0.561 nan 8.360 nan 0.000 0.468 254 E N 0.876 121.226 120.200 0.251 0.000 2.118 254 E HA -0.195 4.170 4.350 0.025 0.000 0.195 254 E C 1.629 178.459 176.600 0.383 0.000 0.992 254 E CA 0.969 57.544 56.400 0.293 0.000 0.804 254 E CB 0.100 30.028 29.700 0.380 0.000 0.741 254 E HN 0.123 nan 8.360 nan 0.000 0.458 255 Q N -0.080 119.900 119.800 0.300 0.000 2.472 255 Q HA 0.004 4.359 4.340 0.025 0.000 0.208 255 Q C 1.362 177.485 176.000 0.205 0.000 0.958 255 Q CA 0.573 56.520 55.803 0.240 0.000 0.932 255 Q CB 0.101 28.932 28.738 0.156 0.000 1.007 255 Q HN 0.297 nan 8.270 nan 0.000 0.508 256 R N -0.700 119.923 120.500 0.205 0.000 2.299 256 R HA 0.035 4.390 4.340 0.025 0.000 0.197 256 R C -0.150 176.117 176.300 -0.056 0.000 0.971 256 R CA 0.216 56.340 56.100 0.042 0.000 1.030 256 R CB 0.275 30.536 30.300 -0.064 0.000 0.932 256 R HN 0.123 nan 8.270 nan 0.000 0.477 257 Y N 0.310 120.715 120.300 0.174 0.000 2.341 257 Y HA 0.224 4.789 4.550 0.025 0.000 0.337 257 Y C 0.371 176.534 175.900 0.439 0.000 1.014 257 Y CA -0.770 57.496 58.100 0.276 0.000 1.111 257 Y CB 1.920 40.445 38.460 0.108 0.000 1.194 257 Y HN -0.134 nan 8.280 nan 0.000 0.462 258 T N -0.525 114.387 114.554 0.596 0.000 2.841 258 T HA 0.363 4.728 4.350 0.025 0.000 0.285 258 T C -0.848 173.844 174.700 -0.013 0.000 0.991 258 T CA -0.812 61.444 62.100 0.260 0.000 0.966 258 T CB 0.776 69.680 68.868 0.060 0.000 0.962 258 T HN 0.768 nan 8.240 nan 0.000 0.438 259 c N 4.397 122.636 118.600 -0.601 0.000 2.415 259 c HA 0.596 5.181 4.570 0.025 0.000 0.369 259 c C -0.349 173.339 174.090 -0.670 0.000 1.279 259 c CA -0.146 55.586 56.329 -0.994 0.000 1.886 259 c CB -1.624 40.113 42.510 -1.289 0.000 2.468 259 c HN 1.014 nan 8.230 nan 0.000 0.553 260 H N 2.884 121.781 119.070 -0.289 0.000 2.466 260 H HA 0.628 5.199 4.556 0.025 0.000 0.338 260 H C -0.506 174.727 175.328 -0.159 0.000 1.091 260 H CA -0.353 55.600 56.048 -0.158 0.000 1.207 260 H CB 1.540 31.246 29.762 -0.093 0.000 1.466 260 H HN 0.496 nan 8.280 nan 0.000 0.493 261 V N 3.860 123.753 119.914 -0.034 0.000 2.483 261 V HA 0.306 4.441 4.120 0.025 0.000 0.297 261 V C -0.528 175.549 176.094 -0.029 0.000 1.027 261 V CA -0.815 61.445 62.300 -0.067 0.000 0.855 261 V CB 1.536 33.302 31.823 -0.095 0.000 0.995 261 V HN 0.760 nan 8.190 nan 0.000 0.424 262 Q N 3.129 122.907 119.800 -0.036 0.000 2.340 262 Q HA 0.704 5.059 4.340 0.025 0.000 0.268 262 Q C -1.273 174.727 176.000 -0.001 0.000 1.031 262 Q CA -0.704 55.089 55.803 -0.017 0.000 0.804 262 Q CB 2.903 31.623 28.738 -0.029 0.000 1.286 262 Q HN 0.900 nan 8.270 nan 0.000 0.448 263 H N -0.065 118.951 119.070 -0.091 0.000 3.112 263 H HA 0.043 4.614 4.556 0.025 0.000 0.347 263 H C 0.040 175.346 175.328 -0.036 0.000 1.188 263 H CA -0.300 55.692 56.048 -0.094 0.000 1.240 263 H CB 1.555 31.229 29.762 -0.146 0.000 1.920 263 H HN 0.745 nan 8.280 nan 0.000 0.535 264 E N 2.467 122.357 120.200 -0.516 0.000 2.171 264 E HA -0.152 4.213 4.350 0.025 0.000 0.197 264 E C 1.485 178.090 176.600 0.008 0.000 0.997 264 E CA 1.546 57.795 56.400 -0.251 0.000 0.810 264 E CB -0.261 29.249 29.700 -0.317 0.000 0.738 264 E HN 0.811 nan 8.360 nan 0.000 0.467 265 G N 0.385 109.357 108.800 0.286 0.000 2.744 265 G HA2 0.007 3.983 3.960 0.025 0.000 0.211 265 G HA3 0.007 3.983 3.960 0.025 0.000 0.211 265 G C 0.619 175.635 174.900 0.193 0.000 1.143 265 G CA -0.210 45.070 45.100 0.300 0.000 0.788 265 G HN 0.066 nan 8.290 nan 0.000 0.534 266 L N 0.852 122.175 121.223 0.166 0.000 2.290 266 L HA 0.242 4.597 4.340 0.025 0.000 0.284 266 L C -1.035 175.875 176.870 0.066 0.000 1.078 266 L CA -1.724 53.177 54.840 0.101 0.000 0.815 266 L CB 1.753 43.862 42.059 0.083 0.000 1.162 266 L HN -0.060 nan 8.230 nan 0.000 0.435 267 P HA -0.138 nan 4.420 nan 0.000 0.216 267 P C -0.239 177.080 177.300 0.031 0.000 1.150 267 P CA 1.335 64.459 63.100 0.040 0.000 0.843 267 P CB 0.201 31.923 31.700 0.037 0.000 0.787 268 K N -2.158 118.261 120.400 0.031 0.000 2.527 268 K HA 0.436 4.771 4.320 0.025 0.000 0.260 268 K C -2.935 173.680 176.600 0.026 0.000 0.937 268 K CA -2.505 53.797 56.287 0.025 0.000 0.826 268 K CB 1.019 33.533 32.500 0.022 0.000 1.359 268 K HN -0.347 nan 8.250 nan 0.000 0.434 269 P HA -0.019 nan 4.420 nan 0.000 0.264 269 P C -0.917 176.396 177.300 0.022 0.000 1.179 269 P CA 0.293 63.407 63.100 0.024 0.000 0.763 269 P CB 0.313 32.031 31.700 0.030 0.000 0.806 270 L N 2.343 123.570 121.223 0.006 0.000 2.322 270 L HA 0.478 4.833 4.340 0.025 0.000 0.279 270 L C 0.484 177.316 176.870 -0.064 0.000 1.036 270 L CA -0.301 54.527 54.840 -0.020 0.000 0.807 270 L CB 1.432 43.473 42.059 -0.031 0.000 1.226 270 L HN 0.250 nan 8.230 nan 0.000 0.433 271 T N 3.619 118.117 114.554 -0.094 0.000 2.809 271 T HA 0.685 5.051 4.350 0.025 0.000 0.284 271 T C -0.574 174.031 174.700 -0.157 0.000 0.992 271 T CA -0.442 61.522 62.100 -0.227 0.000 0.957 271 T CB 1.319 70.100 68.868 -0.145 0.000 0.942 271 T HN 0.124 nan 8.240 nan 0.000 0.439 272 L N 2.650 123.752 121.223 -0.202 0.000 2.341 272 L HA 0.745 5.100 4.340 0.025 0.000 0.267 272 L C 0.265 177.124 176.870 -0.018 0.000 1.009 272 L CA -0.845 53.946 54.840 -0.081 0.000 0.819 272 L CB 1.722 43.745 42.059 -0.059 0.000 1.323 272 L HN 0.417 nan 8.230 nan 0.000 0.425 273 R N -0.549 120.011 120.500 0.100 0.000 2.888 273 R HA 0.399 4.754 4.340 0.025 0.000 0.264 273 R C -1.616 174.878 176.300 0.324 0.000 1.045 273 R CA -0.838 55.409 56.100 0.246 0.000 0.962 273 R CB 1.607 32.023 30.300 0.193 0.000 1.210 273 R HN 0.619 nan 8.270 nan 0.000 0.479 274 W N 2.111 123.546 121.300 0.226 0.000 2.264 274 W HA 0.045 4.720 4.660 0.025 0.000 0.331 274 W C -0.690 175.888 176.519 0.097 0.000 1.364 274 W CA 0.078 57.525 57.345 0.169 0.000 1.253 274 W CB 0.483 30.043 29.460 0.166 0.000 1.215 274 W HN 0.406 nan 8.180 nan 0.000 0.561 275 E N 7.245 127.213 120.200 -0.387 0.000 2.183 275 E HA 0.213 4.578 4.350 0.025 0.000 0.250 275 E C -1.786 174.298 176.600 -0.861 0.000 0.901 275 E CA -1.668 54.432 56.400 -0.500 0.000 0.741 275 E CB 0.608 30.197 29.700 -0.185 0.000 1.182 275 E HN 0.248 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.394 63.100 -1.176 0.000 0.800 276 P CB 0.000 31.089 31.700 -1.018 0.000 0.726