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 2v12_1_O DATA FIRST_RESID 5 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSRL DATA SEQUENCE YTAcVYHKLF DASDSSSYKH NGTELTLRYS TGTVSGFLSQ DIITVGGITV DATA SEQUENCE TQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSXXXXSLGG QIVLGGSDPQ HYEGNFHYIN LIKTGVWQIQ DATA SEQUENCE MKGVSVGSST LLcEDGcLAL VDTGASYISG STSSIEKLME ALGAKKRLFD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYSSKK LcTLAIHAMD DATA SEQUENCE IPPPTGPTWA LGATFIRKFY TEFDRRNNRI GFALAR 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.527 175.510 0.028 0.000 1.280 5 N CA 0.000 53.065 53.050 0.025 0.000 0.885 5 N CB 0.000 38.502 38.487 0.025 0.000 1.341 6 T N 0.018 114.595 114.554 0.038 0.000 2.885 6 T HA 0.692 5.042 4.350 0.001 0.000 0.322 6 T C -1.063 173.671 174.700 0.057 0.000 1.387 6 T CA -0.410 61.714 62.100 0.040 0.000 1.041 6 T CB 2.265 71.153 68.868 0.033 0.000 1.287 6 T HN 0.297 nan 8.240 nan 0.000 0.491 7 T N 1.652 116.237 114.554 0.052 0.000 2.928 7 T HA 0.619 4.969 4.350 0.001 0.000 0.296 7 T C -0.919 173.807 174.700 0.044 0.000 1.000 7 T CA -0.470 61.667 62.100 0.061 0.000 0.989 7 T CB 1.640 70.545 68.868 0.062 0.000 1.005 7 T HN 0.522 nan 8.240 nan 0.000 0.442 8 S N 2.057 117.780 115.700 0.040 0.000 2.454 8 S HA 0.703 5.173 4.470 0.001 0.000 0.306 8 S C -0.565 174.033 174.600 -0.004 0.000 1.100 8 S CA -0.531 57.680 58.200 0.017 0.000 1.087 8 S CB 1.037 64.247 63.200 0.016 0.000 1.019 8 S HN 0.643 nan 8.310 nan 0.000 0.480 9 S N 3.991 119.687 115.700 -0.008 0.000 2.519 9 S HA 0.653 5.123 4.470 0.001 0.000 0.309 9 S C -1.101 173.474 174.600 -0.041 0.000 1.100 9 S CA -0.524 57.662 58.200 -0.023 0.000 1.059 9 S CB 0.986 64.198 63.200 0.021 0.000 1.008 9 S HN 0.525 nan 8.310 nan 0.000 0.478 10 V N 6.324 126.175 119.914 -0.106 0.000 2.370 10 V HA 0.477 4.597 4.120 0.001 0.000 0.283 10 V C -0.504 175.555 176.094 -0.059 0.000 1.023 10 V CA -0.635 61.606 62.300 -0.099 0.000 0.857 10 V CB 1.058 32.738 31.823 -0.238 0.000 0.985 10 V HN 0.822 nan 8.190 nan 0.000 0.443 11 I N 6.307 126.881 120.570 0.007 0.000 2.440 11 I HA 0.380 4.550 4.170 0.001 0.000 0.294 11 I C 0.154 176.294 176.117 0.038 0.000 0.995 11 I CA 0.228 61.549 61.300 0.036 0.000 1.306 11 I CB 0.842 38.875 38.000 0.054 0.000 1.407 11 I HN 0.337 nan 8.210 nan 0.000 0.501 12 L N 4.173 125.417 121.223 0.034 0.000 2.332 12 L HA 0.637 4.977 4.340 0.001 0.000 0.269 12 L C -0.116 176.709 176.870 -0.075 0.000 1.016 12 L CA -0.746 54.098 54.840 0.006 0.000 0.809 12 L CB 1.530 43.618 42.059 0.048 0.000 1.280 12 L HN 0.500 nan 8.230 nan 0.000 0.447 13 T N 0.767 115.172 114.554 -0.248 0.000 2.779 13 T HA 0.224 4.574 4.350 0.001 0.000 0.280 13 T C -0.305 174.061 174.700 -0.557 0.000 0.987 13 T CA -0.487 61.381 62.100 -0.387 0.000 0.966 13 T CB 0.983 69.540 68.868 -0.518 0.000 0.933 13 T HN 0.396 nan 8.240 nan 0.000 0.442 14 N N 2.595 121.010 118.700 -0.474 0.000 2.527 14 N HA 0.099 4.839 4.740 0.001 0.000 0.236 14 N C -1.424 173.778 175.510 -0.512 0.000 0.999 14 N CA -0.616 51.946 53.050 -0.813 0.000 0.935 14 N CB 0.231 38.322 38.487 -0.661 0.000 1.132 14 N HN 0.713 nan 8.380 nan 0.000 0.511 15 Y N 5.419 125.371 120.300 -0.580 0.000 2.595 15 Y HA 0.242 4.792 4.550 0.001 0.000 0.347 15 Y C 1.223 176.975 175.900 -0.246 0.000 1.025 15 Y CA -0.286 57.652 58.100 -0.270 0.000 1.295 15 Y CB 0.202 38.636 38.460 -0.044 0.000 1.147 15 Y HN 0.669 nan 8.280 nan 0.000 0.515 16 M N 4.236 123.479 119.600 -0.595 0.000 2.818 16 M HA -0.401 4.079 4.480 0.001 0.000 0.194 16 M C -0.042 176.049 176.300 -0.349 0.000 0.586 16 M CA 1.460 56.443 55.300 -0.527 0.000 0.664 16 M CB -0.801 31.369 32.600 -0.716 0.000 2.418 16 M HN 0.902 nan 8.290 nan 0.000 0.517 17 D N -1.593 118.622 120.400 -0.308 0.000 3.070 17 D HA -0.207 4.433 4.640 0.001 0.000 0.220 17 D C 0.993 177.335 176.300 0.070 0.000 1.176 17 D CA 1.900 55.852 54.000 -0.079 0.000 0.924 17 D CB -1.354 39.555 40.800 0.181 0.000 1.124 17 D HN 0.877 nan 8.370 nan 0.000 0.411 18 T N -3.044 111.483 114.554 -0.045 0.000 2.990 18 T HA 0.107 4.458 4.350 0.001 0.000 0.250 18 T C 0.793 175.522 174.700 0.048 0.000 1.041 18 T CA 0.097 62.202 62.100 0.008 0.000 1.010 18 T CB 0.651 69.529 68.868 0.016 0.000 1.003 18 T HN 0.423 nan 8.240 nan 0.000 0.499 19 Q N -0.119 119.710 119.800 0.048 0.000 2.327 19 Q HA 0.486 4.827 4.340 0.001 0.000 0.265 19 Q C -2.274 173.715 176.000 -0.018 0.000 0.993 19 Q CA -1.107 54.787 55.803 0.152 0.000 0.885 19 Q CB 1.144 30.089 28.738 0.345 0.000 1.379 19 Q HN 0.265 nan 8.270 nan 0.000 0.408 20 Y N 2.007 122.165 120.300 -0.236 0.000 2.326 20 Y HA 0.488 5.038 4.550 0.001 0.000 0.329 20 Y C -1.096 174.662 175.900 -0.237 0.000 0.973 20 Y CA -1.096 56.747 58.100 -0.428 0.000 1.162 20 Y CB 1.208 39.226 38.460 -0.737 0.000 1.147 20 Y HN 0.606 nan 8.280 nan 0.000 0.456 21 Y N -0.038 120.286 120.300 0.040 0.000 2.485 21 Y HA 0.998 5.548 4.550 0.001 0.000 0.345 21 Y C 0.064 176.018 175.900 0.090 0.000 0.998 21 Y CA -1.676 56.433 58.100 0.015 0.000 1.059 21 Y CB 1.436 39.872 38.460 -0.040 0.000 1.234 21 Y HN 0.648 nan 8.280 nan 0.000 0.461 22 G N 1.010 110.011 108.800 0.335 0.000 3.212 22 G HA2 0.695 4.655 3.960 0.001 0.000 0.188 22 G HA3 0.695 4.655 3.960 0.001 0.000 0.188 22 G C -1.401 173.664 174.900 0.275 0.000 1.254 22 G CA -1.183 44.090 45.100 0.289 0.000 0.957 22 G HN 0.793 nan 8.290 nan 0.000 0.596 23 E N -0.712 119.623 120.200 0.226 0.000 2.321 23 E HA 0.477 4.828 4.350 0.001 0.000 0.278 23 E C -0.893 175.780 176.600 0.121 0.000 0.902 23 E CA -0.766 55.719 56.400 0.141 0.000 0.758 23 E CB 2.285 32.042 29.700 0.095 0.000 1.213 23 E HN 0.686 nan 8.360 nan 0.000 0.426 24 I N -1.512 119.094 120.570 0.061 0.000 2.822 24 I HA 0.833 5.003 4.170 0.001 0.000 0.312 24 I C 0.082 176.219 176.117 0.034 0.000 1.011 24 I CA -1.163 60.157 61.300 0.035 0.000 1.105 24 I CB 1.935 39.904 38.000 -0.052 0.000 1.291 24 I HN 0.560 nan 8.210 nan 0.000 0.474 25 G N 4.073 112.882 108.800 0.015 0.000 2.513 25 G HA2 0.722 4.682 3.960 0.001 0.000 0.317 25 G HA3 0.722 4.682 3.960 0.001 0.000 0.317 25 G C -0.968 173.925 174.900 -0.011 0.000 1.277 25 G CA -0.696 44.417 45.100 0.023 0.000 0.955 25 G HN 0.601 nan 8.290 nan 0.000 0.484 26 I N 1.241 121.813 120.570 0.004 0.000 2.569 26 I HA 0.785 4.956 4.170 0.001 0.000 0.296 26 I C 0.670 176.821 176.117 0.057 0.000 1.028 26 I CA -0.490 60.746 61.300 -0.107 0.000 1.082 26 I CB 1.988 39.724 38.000 -0.440 0.000 1.264 26 I HN 1.000 nan 8.210 nan 0.000 0.429 27 G N 3.608 112.470 108.800 0.104 0.000 2.655 27 G HA2 -0.017 3.943 3.960 0.001 0.000 0.680 27 G HA3 -0.017 3.943 3.960 0.001 0.000 0.680 27 G C -0.635 174.356 174.900 0.152 0.000 1.302 27 G CA -0.502 44.733 45.100 0.225 0.000 0.872 27 G HN 0.858 nan 8.290 nan 0.000 0.540 28 T N -0.128 114.520 114.554 0.156 0.000 2.965 28 T HA 0.713 5.063 4.350 0.001 0.000 0.306 28 T C -2.389 172.374 174.700 0.104 0.000 0.991 28 T CA -0.935 61.229 62.100 0.107 0.000 1.001 28 T CB 2.833 71.757 68.868 0.093 0.000 0.984 28 T HN 0.731 nan 8.240 nan 0.000 0.446 29 P HA 0.215 nan 4.420 nan 0.000 0.270 29 P C -2.498 174.854 177.300 0.086 0.000 1.223 29 P CA -1.244 61.897 63.100 0.068 0.000 0.785 29 P CB -0.216 31.513 31.700 0.048 0.000 0.923 30 P HA 0.048 nan 4.420 nan 0.000 0.269 30 P C -0.644 176.693 177.300 0.062 0.000 1.209 30 P CA 0.404 63.544 63.100 0.068 0.000 0.776 30 P CB 0.544 32.267 31.700 0.039 0.000 0.876 31 Q N 0.934 120.784 119.800 0.083 0.000 2.454 31 Q HA 0.268 4.609 4.340 0.001 0.000 0.255 31 Q C 0.052 175.952 176.000 -0.167 0.000 1.034 31 Q CA -0.523 55.283 55.803 0.005 0.000 0.736 31 Q CB 1.111 29.966 28.738 0.196 0.000 1.210 31 Q HN 0.465 nan 8.270 nan 0.000 0.500 32 T N -0.740 113.675 114.554 -0.232 0.000 2.869 32 T HA 0.570 4.920 4.350 0.001 0.000 0.295 32 T C -0.293 174.171 174.700 -0.394 0.000 0.987 32 T CA -0.244 61.747 62.100 -0.182 0.000 1.109 32 T CB 0.333 69.156 68.868 -0.075 0.000 0.932 32 T HN 0.191 nan 8.240 nan 0.000 0.518 33 F N 0.882 120.779 119.950 -0.088 0.000 2.538 33 F HA 0.529 5.056 4.527 0.000 0.000 0.325 33 F C 0.695 176.423 175.800 -0.120 0.000 1.066 33 F CA -1.359 56.572 58.000 -0.115 0.000 0.946 33 F CB 1.997 40.894 39.000 -0.172 0.000 1.199 33 F HN 0.431 nan 8.300 nan 0.000 0.473 34 K N 2.146 122.565 120.400 0.033 0.000 2.312 34 K HA 0.519 4.839 4.320 0.001 0.000 0.287 34 K C -0.816 175.751 176.600 -0.055 0.000 1.062 34 K CA -0.455 55.829 56.287 -0.004 0.000 0.934 34 K CB 0.945 33.344 32.500 -0.168 0.000 1.027 34 K HN 0.476 nan 8.250 nan 0.000 0.478 35 V N 0.071 119.927 119.914 -0.096 0.000 2.864 35 V HA 0.526 4.646 4.120 0.001 0.000 0.314 35 V C -0.238 175.648 176.094 -0.347 0.000 1.073 35 V CA -1.101 61.006 62.300 -0.322 0.000 0.956 35 V CB 1.805 33.285 31.823 -0.572 0.000 1.023 35 V HN 0.395 nan 8.190 nan 0.000 0.435 36 V N 2.968 122.551 119.914 -0.552 0.000 2.686 36 V HA 0.486 4.607 4.120 0.001 0.000 0.295 36 V C -0.596 175.300 176.094 -0.330 0.000 1.057 36 V CA -0.102 61.944 62.300 -0.425 0.000 1.012 36 V CB 1.355 32.669 31.823 -0.848 0.000 1.006 36 V HN 0.753 nan 8.190 nan 0.000 0.477 37 F N 3.266 123.192 119.950 -0.040 0.000 2.388 37 F HA 0.378 4.906 4.527 0.001 0.000 0.358 37 F C 0.246 176.052 175.800 0.011 0.000 1.122 37 F CA -0.656 57.341 58.000 -0.004 0.000 1.056 37 F CB 1.229 40.268 39.000 0.066 0.000 1.155 37 F HN 0.363 nan 8.300 nan 0.000 0.461 38 D N 2.347 122.772 120.400 0.042 0.000 2.412 38 D HA 0.098 4.739 4.640 0.001 0.000 0.224 38 D C 1.009 177.277 176.300 -0.054 0.000 1.093 38 D CA -0.014 53.973 54.000 -0.021 0.000 0.850 38 D CB 1.288 42.074 40.800 -0.023 0.000 1.046 38 D HN 0.627 nan 8.370 nan 0.000 0.507 39 T N -0.116 114.323 114.554 -0.191 0.000 3.148 39 T HA 0.126 4.476 4.350 0.001 0.000 0.253 39 T C 1.467 176.193 174.700 0.043 0.000 1.134 39 T CA 0.105 62.076 62.100 -0.215 0.000 1.051 39 T CB 0.247 68.665 68.868 -0.751 0.000 0.959 39 T HN 0.286 nan 8.240 nan 0.000 0.525 40 G N 0.728 109.562 108.800 0.056 0.000 2.986 40 G HA2 0.426 4.386 3.960 0.001 0.000 0.213 40 G HA3 0.426 4.386 3.960 0.001 0.000 0.213 40 G C 0.261 175.254 174.900 0.155 0.000 1.156 40 G CA 0.026 45.199 45.100 0.122 0.000 0.763 40 G HN 0.661 nan 8.290 nan 0.000 0.547 41 S N -1.520 114.275 115.700 0.159 0.000 2.638 41 S HA 0.597 5.067 4.470 0.001 0.000 0.274 41 S C 0.016 174.705 174.600 0.148 0.000 1.157 41 S CA -0.493 57.818 58.200 0.185 0.000 0.826 41 S CB 1.879 65.275 63.200 0.327 0.000 1.139 41 S HN -0.074 nan 8.310 nan 0.000 0.474 42 S N 0.045 115.828 115.700 0.139 0.000 2.603 42 S HA 0.313 4.784 4.470 0.001 0.000 0.232 42 S C -0.340 174.330 174.600 0.117 0.000 1.016 42 S CA -0.337 57.935 58.200 0.121 0.000 0.976 42 S CB -0.241 63.032 63.200 0.121 0.000 0.921 42 S HN 0.660 nan 8.310 nan 0.000 0.516 43 N N 1.425 120.213 118.700 0.148 0.000 2.430 43 N HA 0.467 5.207 4.740 0.001 0.000 0.292 43 N C -0.795 174.824 175.510 0.181 0.000 1.051 43 N CA -0.392 52.749 53.050 0.151 0.000 0.917 43 N CB 1.304 39.878 38.487 0.144 0.000 1.164 43 N HN -0.100 nan 8.380 nan 0.000 0.484 44 V N 2.790 122.774 119.914 0.115 0.000 2.546 44 V HA 0.492 4.613 4.120 0.001 0.000 0.284 44 V C -0.200 175.983 176.094 0.149 0.000 1.050 44 V CA -0.476 61.834 62.300 0.017 0.000 0.981 44 V CB 0.007 31.800 31.823 -0.049 0.000 0.990 44 V HN 0.658 nan 8.190 nan 0.000 0.474 45 W N 4.383 125.630 121.300 -0.089 0.000 3.107 45 W HA 0.842 5.502 4.660 0.001 0.000 0.331 45 W C -1.529 174.860 176.519 -0.217 0.000 1.204 45 W CA -1.208 56.084 57.345 -0.088 0.000 1.184 45 W CB 1.279 30.692 29.460 -0.077 0.000 1.421 45 W HN 0.543 nan 8.180 nan 0.000 0.544 46 V N -1.752 118.199 119.914 0.060 0.000 3.078 46 V HA 0.663 4.783 4.120 0.001 0.000 0.311 46 V C -2.847 173.273 176.094 0.043 0.000 1.138 46 V CA -3.099 59.044 62.300 -0.260 0.000 1.007 46 V CB 1.687 32.928 31.823 -0.970 0.000 1.045 46 V HN 0.302 nan 8.190 nan 0.000 0.432 47 P HA 0.205 nan 4.420 nan 0.000 0.268 47 P C -0.424 176.980 177.300 0.172 0.000 1.208 47 P CA 0.448 63.638 63.100 0.149 0.000 0.777 47 P CB 0.600 32.424 31.700 0.207 0.000 0.875 48 S N 1.008 116.799 115.700 0.151 0.000 2.565 48 S HA 0.288 4.758 4.470 0.001 0.000 0.290 48 S C -0.014 174.687 174.600 0.169 0.000 1.150 48 S CA -0.469 57.842 58.200 0.184 0.000 1.058 48 S CB 0.105 63.389 63.200 0.140 0.000 1.032 48 S HN 0.229 nan 8.310 nan 0.000 0.510 49 S N 3.618 119.392 115.700 0.123 0.000 3.900 49 S HA 0.271 4.741 4.470 0.001 0.000 0.248 49 S C 0.570 175.215 174.600 0.075 0.000 1.310 49 S CA -0.075 58.170 58.200 0.075 0.000 0.915 49 S CB -0.395 62.802 63.200 -0.004 0.000 1.588 49 S HN 0.779 nan 8.310 nan 0.000 0.472 50 K N -0.142 120.323 120.400 0.109 0.000 1.615 50 K HA 0.008 4.328 4.320 0.001 0.000 0.100 50 K C 0.058 176.740 176.600 0.137 0.000 2.253 50 K CA -0.108 56.254 56.287 0.125 0.000 1.055 50 K CB -0.326 32.295 32.500 0.201 0.000 2.464 50 K HN 0.491 nan 8.250 nan 0.000 0.379 51 c N 3.942 122.628 118.600 0.143 0.000 2.638 51 c HA 0.209 4.779 4.570 0.001 0.000 0.410 51 c C 0.396 174.594 174.090 0.179 0.000 1.404 51 c CA -0.100 56.321 56.329 0.153 0.000 1.651 51 c CB -0.935 41.647 42.510 0.121 0.000 2.495 51 c HN 0.473 nan 8.230 nan 0.000 0.606 52 S N 7.227 123.073 115.700 0.245 0.000 2.998 52 S HA -0.054 4.417 4.470 0.001 0.000 0.348 52 S C 1.325 175.996 174.600 0.119 0.000 1.210 52 S CA 0.033 58.343 58.200 0.184 0.000 1.118 52 S CB 0.119 63.444 63.200 0.208 0.000 0.832 52 S HN 0.843 nan 8.310 nan 0.000 0.516 53 R N 1.319 121.842 120.500 0.039 0.000 2.388 53 R HA -0.161 4.180 4.340 0.001 0.000 0.233 53 R C 0.796 177.055 176.300 -0.067 0.000 1.156 53 R CA 0.943 57.040 56.100 -0.005 0.000 1.036 53 R CB -0.633 29.661 30.300 -0.010 0.000 0.847 53 R HN 0.615 nan 8.270 nan 0.000 0.483 54 L N -2.121 119.034 121.223 -0.113 0.000 2.513 54 L HA 0.087 4.427 4.340 0.001 0.000 0.222 54 L C 0.369 177.067 176.870 -0.287 0.000 1.096 54 L CA 0.356 55.072 54.840 -0.207 0.000 0.857 54 L CB -0.029 41.887 42.059 -0.239 0.000 1.026 54 L HN -0.051 nan 8.230 nan 0.000 0.469 55 Y N 1.072 121.325 120.300 -0.079 0.000 2.535 55 Y HA 0.093 4.643 4.550 0.001 0.000 0.349 55 Y C 1.824 177.610 175.900 -0.189 0.000 0.992 55 Y CA -0.422 57.624 58.100 -0.090 0.000 1.248 55 Y CB 0.459 38.895 38.460 -0.040 0.000 1.124 55 Y HN 0.093 nan 8.280 nan 0.000 0.520 56 T N -0.825 113.620 114.554 -0.181 0.000 2.737 56 T HA -0.341 4.009 4.350 0.001 0.000 0.269 56 T C 2.197 176.499 174.700 -0.663 0.000 1.040 56 T CA 1.228 62.965 62.100 -0.605 0.000 1.142 56 T CB -0.254 68.251 68.868 -0.605 0.000 0.861 56 T HN 0.704 nan 8.240 nan 0.000 0.456 57 A N 0.727 123.422 122.820 -0.208 0.000 1.986 57 A HA -0.129 4.191 4.320 0.001 0.000 0.220 57 A C 2.722 180.313 177.584 0.011 0.000 1.171 57 A CA 1.753 53.754 52.037 -0.060 0.000 0.640 57 A CB -1.480 17.585 19.000 0.108 0.000 0.811 57 A HN 0.756 nan 8.150 nan 0.000 0.451 58 c N -1.815 116.824 118.600 0.066 0.000 2.587 58 c HA 0.022 4.593 4.570 0.001 0.000 0.282 58 c C 2.562 176.713 174.090 0.101 0.000 1.277 58 c CA 0.538 56.941 56.329 0.124 0.000 1.702 58 c CB -1.349 41.247 42.510 0.142 0.000 2.113 58 c HN 0.439 nan 8.230 nan 0.000 0.490 59 V N 0.378 120.302 119.914 0.016 0.000 2.277 59 V HA -0.382 3.738 4.120 0.001 0.000 0.255 59 V C 2.119 178.325 176.094 0.188 0.000 1.074 59 V CA 2.524 64.844 62.300 0.032 0.000 1.058 59 V CB -1.080 30.669 31.823 -0.124 0.000 0.656 59 V HN 0.629 nan 8.190 nan 0.000 0.449 60 Y N -1.061 119.207 120.300 -0.053 0.000 2.163 60 Y HA -0.159 4.391 4.550 0.001 0.000 0.288 60 Y C 2.192 178.044 175.900 -0.081 0.000 1.136 60 Y CA 1.072 59.096 58.100 -0.128 0.000 1.147 60 Y CB -0.252 38.044 38.460 -0.274 0.000 0.987 60 Y HN 0.405 nan 8.280 nan 0.000 0.509 61 H N -0.069 119.121 119.070 0.201 0.000 1.758 61 H HA 0.045 4.601 4.556 0.001 0.000 0.283 61 H C 0.190 175.587 175.328 0.115 0.000 1.843 61 H CA -0.144 55.975 56.048 0.119 0.000 1.369 61 H CB 0.273 30.108 29.762 0.122 0.000 1.738 61 H HN -0.097 nan 8.280 nan 0.000 0.541 62 K N 0.142 120.730 120.400 0.313 0.000 2.267 62 K HA 0.461 4.781 4.320 0.001 0.000 0.246 62 K C -1.889 174.973 176.600 0.436 0.000 0.954 62 K CA -0.555 55.870 56.287 0.229 0.000 0.824 62 K CB 1.010 33.537 32.500 0.046 0.000 1.167 62 K HN 0.227 nan 8.250 nan 0.000 0.431 63 L N 3.226 124.689 121.223 0.400 0.000 2.408 63 L HA 0.452 4.793 4.340 0.001 0.000 0.268 63 L C -0.859 176.343 176.870 0.553 0.000 0.986 63 L CA -0.503 54.608 54.840 0.451 0.000 0.820 63 L CB 1.592 43.803 42.059 0.254 0.000 1.303 63 L HN 0.594 nan 8.230 nan 0.000 0.411 64 F N 1.570 121.756 119.950 0.393 0.000 2.427 64 F HA 0.305 4.832 4.527 0.000 0.000 0.352 64 F C 0.216 176.139 175.800 0.204 0.000 1.100 64 F CA -0.262 57.982 58.000 0.407 0.000 1.191 64 F CB 0.833 39.982 39.000 0.248 0.000 1.128 64 F HN 0.579 nan 8.300 nan 0.000 0.533 65 D N 5.289 125.509 120.400 -0.300 0.000 2.499 65 D HA 0.322 4.962 4.640 0.001 0.000 0.225 65 D C 0.825 176.549 176.300 -0.959 0.000 1.124 65 D CA 0.096 53.790 54.000 -0.510 0.000 0.938 65 D CB 1.203 41.896 40.800 -0.178 0.000 1.014 65 D HN 0.669 nan 8.370 nan 0.000 0.517 66 A N 2.326 124.412 122.820 -1.224 0.000 2.139 66 A HA -0.153 4.168 4.320 0.001 0.000 0.221 66 A C 1.872 178.955 177.584 -0.834 0.000 1.159 66 A CA 1.520 52.761 52.037 -1.327 0.000 0.662 66 A CB -0.293 18.003 19.000 -1.173 0.000 0.796 66 A HN 0.522 nan 8.150 nan 0.000 0.463 67 S N -1.614 113.805 115.700 -0.467 0.000 2.577 67 S HA 0.143 4.613 4.470 0.001 0.000 0.219 67 S C 0.323 174.843 174.600 -0.134 0.000 0.962 67 S CA 0.337 58.397 58.200 -0.235 0.000 0.921 67 S CB 0.132 63.234 63.200 -0.163 0.000 0.789 67 S HN 0.422 nan 8.310 nan 0.000 0.497 68 D N 1.415 121.738 120.400 -0.129 0.000 2.454 68 D HA 0.160 4.800 4.640 0.001 0.000 0.214 68 D C 0.260 176.587 176.300 0.044 0.000 1.088 68 D CA 0.190 54.173 54.000 -0.028 0.000 0.855 68 D CB 0.527 41.315 40.800 -0.019 0.000 1.025 68 D HN 0.380 nan 8.370 nan 0.000 0.502 69 S N 0.539 116.288 115.700 0.082 0.000 2.422 69 S HA 0.149 4.620 4.470 0.001 0.000 0.283 69 S C 1.403 176.117 174.600 0.191 0.000 1.163 69 S CA -0.399 57.924 58.200 0.205 0.000 1.054 69 S CB 0.506 63.944 63.200 0.396 0.000 0.967 69 S HN -0.008 nan 8.310 nan 0.000 0.499 70 S N 4.333 120.118 115.700 0.143 0.000 2.372 70 S HA -0.185 4.285 4.470 0.001 0.000 0.227 70 S C 2.103 176.804 174.600 0.169 0.000 1.044 70 S CA 1.872 60.149 58.200 0.128 0.000 1.050 70 S CB -0.758 62.499 63.200 0.095 0.000 0.901 70 S HN 1.018 nan 8.310 nan 0.000 0.447 71 S N 0.280 116.090 115.700 0.184 0.000 2.555 71 S HA -0.013 4.458 4.470 0.001 0.000 0.230 71 S C 0.468 175.205 174.600 0.227 0.000 0.978 71 S CA -0.161 58.146 58.200 0.177 0.000 0.934 71 S CB -0.810 62.478 63.200 0.148 0.000 0.766 71 S HN 0.506 nan 8.310 nan 0.000 0.533 72 Y N 3.649 124.059 120.300 0.183 0.000 2.717 72 Y HA 0.185 4.735 4.550 0.001 0.000 0.330 72 Y C 0.014 176.018 175.900 0.174 0.000 1.217 72 Y CA 0.086 58.324 58.100 0.230 0.000 1.506 72 Y CB 0.298 38.911 38.460 0.256 0.000 1.268 72 Y HN 0.100 nan 8.280 nan 0.000 0.561 73 K N 7.260 127.341 120.400 -0.531 0.000 2.559 73 K HA 0.157 4.477 4.320 0.001 0.000 0.249 73 K C -0.814 175.395 176.600 -0.651 0.000 0.958 73 K CA -0.785 55.290 56.287 -0.353 0.000 0.901 73 K CB 1.002 33.420 32.500 -0.137 0.000 1.124 73 K HN 0.873 nan 8.250 nan 0.000 0.437 74 H N 0.800 119.502 119.070 -0.613 0.000 2.801 74 H HA 0.156 4.712 4.556 0.001 0.000 0.377 74 H C -0.213 175.033 175.328 -0.137 0.000 1.304 74 H CA 0.125 55.996 56.048 -0.296 0.000 1.451 74 H CB 0.911 30.792 29.762 0.199 0.000 1.474 74 H HN 0.561 nan 8.280 nan 0.000 0.620 75 N N -0.048 118.267 118.700 -0.642 0.000 2.431 75 N HA 0.269 5.009 4.740 0.001 0.000 0.137 75 N C 0.573 175.846 175.510 -0.394 0.000 1.797 75 N CA 0.025 52.697 53.050 -0.631 0.000 1.247 75 N CB 0.940 39.244 38.487 -0.304 0.000 1.489 75 N HN 0.779 nan 8.380 nan 0.000 0.312 76 G N -0.729 108.016 108.800 -0.092 0.000 4.094 76 G HA2 0.038 3.998 3.960 0.001 0.000 0.177 76 G HA3 0.038 3.998 3.960 0.001 0.000 0.177 76 G C -0.771 174.181 174.900 0.087 0.000 1.135 76 G CA 0.102 45.228 45.100 0.044 0.000 0.922 76 G HN 0.441 nan 8.290 nan 0.000 0.533 77 T N 3.175 117.747 114.554 0.031 0.000 2.367 77 T HA 0.034 4.384 4.350 0.001 0.000 0.207 77 T C 0.022 174.761 174.700 0.065 0.000 1.065 77 T CA 0.753 62.869 62.100 0.028 0.000 1.252 77 T CB 0.397 69.262 68.868 -0.005 0.000 1.023 77 T HN 0.139 nan 8.240 nan 0.000 0.462 78 E N 2.503 122.735 120.200 0.053 0.000 2.238 78 E HA 0.118 4.468 4.350 0.001 0.000 0.264 78 E C -0.045 176.561 176.600 0.011 0.000 1.136 78 E CA -0.311 56.125 56.400 0.059 0.000 0.929 78 E CB 0.270 29.991 29.700 0.035 0.000 1.010 78 E HN 0.435 nan 8.360 nan 0.000 0.440 79 L N 4.045 125.264 121.223 -0.007 0.000 2.326 79 L HA 0.262 4.602 4.340 0.001 0.000 0.278 79 L C -0.269 176.545 176.870 -0.093 0.000 1.092 79 L CA 0.187 54.993 54.840 -0.057 0.000 0.810 79 L CB 1.156 43.169 42.059 -0.078 0.000 1.153 79 L HN 0.301 nan 8.230 nan 0.000 0.439 80 T N 5.413 119.905 114.554 -0.103 0.000 2.985 80 T HA 0.426 4.776 4.350 0.001 0.000 0.315 80 T C -0.374 174.223 174.700 -0.172 0.000 1.001 80 T CA -0.396 61.626 62.100 -0.130 0.000 1.016 80 T CB 0.401 69.217 68.868 -0.086 0.000 0.993 80 T HN 0.380 nan 8.240 nan 0.000 0.454 81 L N 3.566 124.636 121.223 -0.256 0.000 2.270 81 L HA 0.460 4.800 4.340 0.001 0.000 0.286 81 L C 0.578 177.206 176.870 -0.405 0.000 1.059 81 L CA -0.629 53.973 54.840 -0.397 0.000 0.839 81 L CB 0.359 42.134 42.059 -0.472 0.000 1.221 81 L HN 0.371 nan 8.230 nan 0.000 0.431 82 R N 2.897 123.217 120.500 -0.300 0.000 2.196 82 R HA 0.402 4.743 4.340 0.001 0.000 0.340 82 R C -1.147 175.038 176.300 -0.192 0.000 1.043 82 R CA -0.292 55.718 56.100 -0.150 0.000 0.883 82 R CB 0.643 30.904 30.300 -0.065 0.000 1.078 82 R HN 0.318 nan 8.270 nan 0.000 0.462 83 Y N -0.129 120.238 120.300 0.112 0.000 2.457 83 Y HA 0.070 4.621 4.550 0.001 0.000 0.333 83 Y C 1.595 177.576 175.900 0.135 0.000 1.119 83 Y CA -0.585 57.608 58.100 0.155 0.000 1.143 83 Y CB 1.914 40.532 38.460 0.264 0.000 1.230 83 Y HN 0.609 nan 8.280 nan 0.000 0.469 84 S N -1.464 114.422 115.700 0.309 0.000 2.571 84 S HA -0.154 4.316 4.470 0.001 0.000 0.245 84 S C 1.044 175.750 174.600 0.176 0.000 0.976 84 S CA 1.562 59.880 58.200 0.197 0.000 0.954 84 S CB -0.805 62.497 63.200 0.170 0.000 0.756 84 S HN 0.898 nan 8.310 nan 0.000 0.535 85 T N -4.211 110.465 114.554 0.204 0.000 2.969 85 T HA 0.598 4.949 4.350 0.001 0.000 0.258 85 T C 0.664 175.402 174.700 0.064 0.000 0.962 85 T CA 0.233 62.393 62.100 0.099 0.000 0.903 85 T CB 0.810 69.710 68.868 0.053 0.000 1.177 85 T HN 0.822 nan 8.240 nan 0.000 0.511 86 G N 0.007 108.939 108.800 0.220 0.000 2.387 86 G HA2 0.465 4.425 3.960 0.001 0.000 0.294 86 G HA3 0.465 4.425 3.960 0.001 0.000 0.294 86 G C -1.653 173.520 174.900 0.455 0.000 1.509 86 G CA -0.657 44.618 45.100 0.292 0.000 0.806 86 G HN 0.085 nan 8.290 nan 0.000 0.546 87 T N 0.773 115.508 114.554 0.301 0.000 2.791 87 T HA 0.609 4.959 4.350 0.001 0.000 0.288 87 T C 0.383 175.087 174.700 0.006 0.000 0.999 87 T CA -0.283 61.903 62.100 0.144 0.000 0.952 87 T CB 1.081 69.977 68.868 0.048 0.000 0.938 87 T HN 1.392 nan 8.240 nan 0.000 0.444 88 V N 1.480 121.286 119.914 -0.182 0.000 2.732 88 V HA 0.970 5.090 4.120 0.001 0.000 0.310 88 V C -0.253 175.627 176.094 -0.357 0.000 1.053 88 V CA -0.945 61.101 62.300 -0.423 0.000 0.957 88 V CB 1.793 33.057 31.823 -0.931 0.000 1.018 88 V HN 0.880 nan 8.190 nan 0.000 0.452 89 S N 1.575 117.083 115.700 -0.319 0.000 2.614 89 S HA 0.958 5.429 4.470 0.001 0.000 0.288 89 S C -0.051 174.441 174.600 -0.180 0.000 1.137 89 S CA -0.013 58.065 58.200 -0.203 0.000 0.992 89 S CB 1.216 64.348 63.200 -0.113 0.000 1.026 89 S HN 1.695 nan 8.310 nan 0.000 0.486 90 G N 1.269 109.990 108.800 -0.133 0.000 2.871 90 G HA2 0.797 4.757 3.960 0.001 0.000 0.282 90 G HA3 0.797 4.757 3.960 0.001 0.000 0.282 90 G C -1.671 173.258 174.900 0.049 0.000 1.212 90 G CA -0.847 44.209 45.100 -0.074 0.000 0.812 90 G HN 1.009 nan 8.290 nan 0.000 0.547 91 F N -1.381 118.536 119.950 -0.055 0.000 2.588 91 F HA 0.808 5.335 4.527 0.001 0.000 0.310 91 F C -0.986 174.769 175.800 -0.076 0.000 1.082 91 F CA -1.473 56.496 58.000 -0.050 0.000 0.929 91 F CB 1.638 40.627 39.000 -0.017 0.000 1.254 91 F HN 0.433 nan 8.300 nan 0.000 0.455 92 L N 3.236 124.470 121.223 0.018 0.000 2.380 92 L HA 0.653 4.994 4.340 0.001 0.000 0.273 92 L C 0.152 176.914 176.870 -0.180 0.000 1.138 92 L CA 0.651 55.414 54.840 -0.128 0.000 0.832 92 L CB 0.969 42.977 42.059 -0.085 0.000 1.124 92 L HN 1.034 nan 8.230 nan 0.000 0.454 93 S N 3.467 118.927 115.700 -0.400 0.000 2.705 93 S HA 0.628 5.099 4.470 0.001 0.000 0.280 93 S C -1.079 173.231 174.600 -0.484 0.000 1.174 93 S CA -0.828 57.117 58.200 -0.425 0.000 0.823 93 S CB 1.502 64.532 63.200 -0.283 0.000 1.162 93 S HN 0.681 nan 8.310 nan 0.000 0.487 94 Q N 0.660 120.234 119.800 -0.376 0.000 2.337 94 Q HA 0.689 5.029 4.340 0.001 0.000 0.270 94 Q C -1.809 174.255 176.000 0.107 0.000 1.043 94 Q CA -0.459 55.288 55.803 -0.093 0.000 0.794 94 Q CB 1.802 30.475 28.738 -0.108 0.000 1.281 94 Q HN 0.738 nan 8.270 nan 0.000 0.446 95 D N 2.438 123.038 120.400 0.333 0.000 2.825 95 D HA 0.457 5.097 4.640 0.001 0.000 0.327 95 D C -1.105 175.284 176.300 0.148 0.000 1.277 95 D CA -0.494 53.686 54.000 0.301 0.000 0.950 95 D CB 1.527 42.628 40.800 0.502 0.000 1.438 95 D HN 0.654 nan 8.370 nan 0.000 0.526 96 I N 2.048 122.678 120.570 0.099 0.000 2.312 96 I HA 0.316 4.487 4.170 0.001 0.000 0.290 96 I C 0.013 176.117 176.117 -0.020 0.000 1.008 96 I CA -0.447 60.877 61.300 0.040 0.000 1.226 96 I CB 0.991 39.024 38.000 0.055 0.000 1.371 96 I HN 0.139 nan 8.210 nan 0.000 0.468 97 I N 5.848 126.382 120.570 -0.060 0.000 2.396 97 I HA 0.217 4.387 4.170 0.001 0.000 0.292 97 I C 0.113 176.208 176.117 -0.037 0.000 0.999 97 I CA -0.270 60.971 61.300 -0.099 0.000 1.310 97 I CB 1.636 39.548 38.000 -0.147 0.000 1.404 97 I HN 0.501 nan 8.210 nan 0.000 0.496 98 T N 5.429 119.971 114.554 -0.020 0.000 2.749 98 T HA 0.432 4.783 4.350 0.001 0.000 0.287 98 T C -0.169 174.542 174.700 0.019 0.000 0.970 98 T CA -0.559 61.544 62.100 0.005 0.000 0.980 98 T CB 1.546 70.422 68.868 0.013 0.000 0.924 98 T HN 0.211 nan 8.240 nan 0.000 0.456 99 V N 3.672 123.602 119.914 0.027 0.000 2.378 99 V HA 0.658 4.779 4.120 0.001 0.000 0.288 99 V C 1.238 177.348 176.094 0.027 0.000 1.016 99 V CA 0.281 62.611 62.300 0.051 0.000 0.840 99 V CB 0.419 32.281 31.823 0.064 0.000 0.994 99 V HN 1.232 nan 8.190 nan 0.000 0.431 100 G N 5.393 114.209 108.800 0.028 0.000 2.677 100 G HA2 -0.299 3.662 3.960 0.001 0.000 0.321 100 G HA3 -0.299 3.662 3.960 0.001 0.000 0.321 100 G C 1.071 175.981 174.900 0.017 0.000 1.181 100 G CA 0.920 46.028 45.100 0.013 0.000 0.965 100 G HN 1.274 nan 8.290 nan 0.000 0.548 101 G N 0.136 108.945 108.800 0.014 0.000 2.559 101 G HA2 0.472 4.432 3.960 0.001 0.000 0.209 101 G HA3 0.472 4.432 3.960 0.001 0.000 0.209 101 G C 1.075 175.982 174.900 0.013 0.000 1.151 101 G CA 0.521 45.630 45.100 0.015 0.000 0.824 101 G HN 0.893 nan 8.290 nan 0.000 0.543 102 I N 1.343 121.920 120.570 0.011 0.000 3.141 102 I HA 0.087 4.257 4.170 0.001 0.000 0.295 102 I C 0.010 176.131 176.117 0.007 0.000 1.252 102 I CA 0.749 62.053 61.300 0.007 0.000 1.406 102 I CB 0.501 38.504 38.000 0.004 0.000 1.333 102 I HN -0.101 nan 8.210 nan 0.000 0.594 103 T N 4.715 119.271 114.554 0.003 0.000 2.985 103 T HA 0.395 4.745 4.350 0.001 0.000 0.315 103 T C -0.839 173.860 174.700 -0.000 0.000 1.001 103 T CA -0.335 61.767 62.100 0.004 0.000 1.016 103 T CB 1.340 70.214 68.868 0.010 0.000 0.993 103 T HN 0.363 nan 8.240 nan 0.000 0.454 104 V N 3.929 123.841 119.914 -0.004 0.000 2.715 104 V HA 0.695 4.815 4.120 0.001 0.000 0.310 104 V C -0.218 175.879 176.094 0.004 0.000 1.054 104 V CA -0.355 61.942 62.300 -0.005 0.000 0.928 104 V CB 2.131 33.946 31.823 -0.013 0.000 1.007 104 V HN 0.889 nan 8.190 nan 0.000 0.437 105 T N 5.934 120.495 114.554 0.013 0.000 2.728 105 T HA 0.513 4.864 4.350 0.001 0.000 0.296 105 T C -0.576 174.144 174.700 0.033 0.000 0.940 105 T CA -0.048 62.069 62.100 0.028 0.000 1.013 105 T CB 0.927 69.811 68.868 0.027 0.000 0.912 105 T HN 0.746 nan 8.240 nan 0.000 0.484 106 Q N 3.322 123.156 119.800 0.057 0.000 2.305 106 Q HA 0.511 4.851 4.340 0.001 0.000 0.271 106 Q C -1.056 175.040 176.000 0.160 0.000 1.046 106 Q CA -0.523 55.324 55.803 0.073 0.000 0.798 106 Q CB 1.449 30.209 28.738 0.038 0.000 1.286 106 Q HN 0.634 nan 8.270 nan 0.000 0.435 107 M N 4.812 124.473 119.600 0.101 0.000 2.219 107 M HA 0.378 4.858 4.480 0.001 0.000 0.353 107 M C -0.715 175.681 176.300 0.160 0.000 1.304 107 M CA 0.066 55.411 55.300 0.075 0.000 1.115 107 M CB 0.170 32.767 32.600 -0.004 0.000 1.664 107 M HN 0.652 nan 8.290 nan 0.000 0.459 108 F N 0.250 120.163 119.950 -0.063 0.000 2.664 108 F HA 0.950 5.478 4.527 0.000 0.000 0.329 108 F C 0.059 175.818 175.800 -0.068 0.000 1.090 108 F CA -1.382 56.576 58.000 -0.070 0.000 0.978 108 F CB 0.751 39.673 39.000 -0.130 0.000 1.378 108 F HN 0.481 nan 8.300 nan 0.000 0.495 109 G N 0.209 109.068 108.800 0.098 0.000 2.377 109 G HA2 0.485 4.446 3.960 0.001 0.000 0.299 109 G HA3 0.485 4.446 3.960 0.001 0.000 0.299 109 G C -1.539 173.312 174.900 -0.082 0.000 1.150 109 G CA -0.591 44.469 45.100 -0.066 0.000 0.847 109 G HN 0.728 nan 8.290 nan 0.000 0.501 110 E N 0.877 120.843 120.200 -0.389 0.000 2.114 110 E HA 0.313 4.663 4.350 0.001 0.000 0.266 110 E C -0.529 175.850 176.600 -0.369 0.000 0.896 110 E CA -0.490 55.694 56.400 -0.360 0.000 0.750 110 E CB 2.092 31.348 29.700 -0.740 0.000 1.121 110 E HN 0.201 nan 8.360 nan 0.000 0.413 111 V N 3.500 123.323 119.914 -0.151 0.000 2.530 111 V HA 0.048 4.169 4.120 0.001 0.000 0.282 111 V C 0.686 176.700 176.094 -0.133 0.000 1.048 111 V CA 0.580 62.746 62.300 -0.223 0.000 0.997 111 V CB 1.477 33.119 31.823 -0.302 0.000 0.987 111 V HN 0.851 nan 8.190 nan 0.000 0.477 112 T N 3.229 117.705 114.554 -0.131 0.000 3.238 112 T HA 0.151 4.501 4.350 0.001 0.000 0.242 112 T C 0.321 174.941 174.700 -0.134 0.000 0.980 112 T CA -0.005 62.092 62.100 -0.004 0.000 1.235 112 T CB 0.207 69.172 68.868 0.162 0.000 1.069 112 T HN 0.687 nan 8.240 nan 0.000 0.407 113 E N 1.689 121.749 120.200 -0.232 0.000 2.152 113 E HA 0.428 4.778 4.350 0.001 0.000 0.285 113 E C -0.759 175.367 176.600 -0.789 0.000 1.043 113 E CA -0.018 56.083 56.400 -0.497 0.000 0.839 113 E CB 1.076 30.697 29.700 -0.131 0.000 1.069 113 E HN 0.247 nan 8.360 nan 0.000 0.399 114 M N 5.033 123.797 119.600 -1.393 0.000 2.060 114 M HA 0.344 4.824 4.480 0.001 0.000 0.275 114 M C -2.724 173.408 176.300 -0.279 0.000 0.919 114 M CA -2.154 52.733 55.300 -0.689 0.000 0.970 114 M CB 1.748 34.081 32.600 -0.445 0.000 1.670 114 M HN 0.110 nan 8.290 nan 0.000 0.440 115 P HA 0.246 nan 4.420 nan 0.000 0.273 115 P C 0.409 177.876 177.300 0.277 0.000 1.428 115 P CA 0.115 63.353 63.100 0.231 0.000 0.995 115 P CB 0.792 32.617 31.700 0.209 0.000 1.286 116 A N 4.747 127.716 122.820 0.248 0.000 1.883 116 A HA -0.257 4.063 4.320 0.001 0.000 0.269 116 A C 0.998 178.641 177.584 0.100 0.000 2.559 116 A CA 1.703 53.839 52.037 0.165 0.000 0.908 116 A CB -1.798 17.273 19.000 0.119 0.000 0.807 116 A HN 0.537 nan 8.150 nan 0.000 0.505 117 L N 2.044 123.303 121.223 0.060 0.000 2.385 117 L HA 0.381 4.721 4.340 0.001 0.000 0.281 117 L C -1.500 175.344 176.870 -0.043 0.000 1.106 117 L CA -0.991 53.847 54.840 -0.003 0.000 0.856 117 L CB 0.780 42.842 42.059 0.005 0.000 1.186 117 L HN 0.281 nan 8.230 nan 0.000 0.453 118 P HA 0.092 nan 4.420 nan 0.000 0.289 118 P C 0.849 177.955 177.300 -0.323 0.000 1.303 118 P CA 0.261 63.187 63.100 -0.289 0.000 0.946 118 P CB 0.293 31.778 31.700 -0.358 0.000 1.454 119 F N 0.027 120.006 119.950 0.049 0.000 2.722 119 F HA 0.173 4.701 4.527 0.001 0.000 0.298 119 F C 2.325 178.157 175.800 0.053 0.000 1.175 119 F CA 0.960 58.991 58.000 0.051 0.000 1.462 119 F CB -0.627 38.450 39.000 0.129 0.000 1.111 119 F HN -0.075 nan 8.300 nan 0.000 0.592 120 M N -0.899 118.754 119.600 0.088 0.000 2.509 120 M HA 0.040 4.521 4.480 0.001 0.000 0.250 120 M C 0.914 177.212 176.300 -0.003 0.000 1.132 120 M CA 0.672 55.994 55.300 0.037 0.000 1.080 120 M CB 0.169 32.818 32.600 0.081 0.000 1.408 120 M HN 0.017 nan 8.290 nan 0.000 0.484 121 L N 0.456 121.658 121.223 -0.035 0.000 2.375 121 L HA 0.294 4.635 4.340 0.001 0.000 0.215 121 L C 1.179 177.989 176.870 -0.100 0.000 1.108 121 L CA 0.336 55.150 54.840 -0.042 0.000 0.830 121 L CB -1.449 40.590 42.059 -0.034 0.000 0.959 121 L HN 0.221 nan 8.230 nan 0.000 0.457 122 A N 0.170 122.861 122.820 -0.215 0.000 2.496 122 A HA 0.003 4.323 4.320 0.001 0.000 0.278 122 A C 1.266 178.568 177.584 -0.471 0.000 1.137 122 A CA -0.019 51.644 52.037 -0.624 0.000 0.805 122 A CB -0.240 18.090 19.000 -1.117 0.000 1.077 122 A HN 0.238 nan 8.150 nan 0.000 0.513 123 E N 1.743 121.732 120.200 -0.351 0.000 2.516 123 E HA 0.079 4.429 4.350 0.001 0.000 0.199 123 E C 0.049 176.328 176.600 -0.534 0.000 1.069 123 E CA 0.602 56.758 56.400 -0.407 0.000 0.876 123 E CB -0.341 28.957 29.700 -0.670 0.000 0.843 123 E HN 0.722 nan 8.360 nan 0.000 0.530 124 F N -3.015 116.651 119.950 -0.474 0.000 2.611 124 F HA 0.545 5.073 4.527 0.001 0.000 0.374 124 F C 0.933 176.393 175.800 -0.567 0.000 1.110 124 F CA -1.012 56.610 58.000 -0.629 0.000 1.090 124 F CB 0.634 39.337 39.000 -0.495 0.000 1.388 124 F HN -0.335 nan 8.300 nan 0.000 0.501 125 D N -0.928 119.300 120.400 -0.288 0.000 2.470 125 D HA 0.307 4.948 4.640 0.001 0.000 0.238 125 D C 0.637 176.659 176.300 -0.464 0.000 1.054 125 D CA 0.717 54.431 54.000 -0.477 0.000 0.896 125 D CB 1.223 41.939 40.800 -0.141 0.000 1.118 125 D HN 0.744 nan 8.370 nan 0.000 0.497 126 G N 0.275 108.774 108.800 -0.502 0.000 2.721 126 G HA2 0.512 4.472 3.960 0.001 0.000 0.296 126 G HA3 0.512 4.472 3.960 0.001 0.000 0.296 126 G C -1.634 172.630 174.900 -1.060 0.000 1.383 126 G CA -0.353 44.019 45.100 -1.214 0.000 0.788 126 G HN 0.073 nan 8.290 nan 0.000 0.500 127 V N -1.529 117.589 119.914 -1.325 0.000 2.876 127 V HA 0.855 4.975 4.120 0.001 0.000 0.312 127 V C -0.949 174.787 176.094 -0.596 0.000 1.085 127 V CA -0.839 60.999 62.300 -0.771 0.000 0.945 127 V CB 1.647 33.181 31.823 -0.481 0.000 1.017 127 V HN 0.723 nan 8.190 nan 0.000 0.428 128 V N 4.215 123.800 119.914 -0.549 0.000 2.472 128 V HA 0.781 4.902 4.120 0.001 0.000 0.290 128 V C 0.966 176.955 176.094 -0.175 0.000 1.037 128 V CA 0.367 62.435 62.300 -0.387 0.000 0.908 128 V CB 1.578 33.062 31.823 -0.566 0.000 0.985 128 V HN 1.252 nan 8.190 nan 0.000 0.454 129 G N 4.028 112.804 108.800 -0.041 0.000 2.335 129 G HA2 0.480 4.441 3.960 0.001 0.000 0.316 129 G HA3 0.480 4.441 3.960 0.001 0.000 0.316 129 G C 0.336 175.248 174.900 0.020 0.000 1.129 129 G CA -0.553 44.562 45.100 0.025 0.000 0.899 129 G HN 0.516 nan 8.290 nan 0.000 0.448 130 M N 2.582 122.170 119.600 -0.020 0.000 2.495 130 M HA 0.159 4.639 4.480 0.001 0.000 0.237 130 M C 1.656 177.987 176.300 0.052 0.000 1.131 130 M CA -0.695 54.534 55.300 -0.119 0.000 1.032 130 M CB -0.357 32.007 32.600 -0.394 0.000 1.513 130 M HN 0.556 nan 8.290 nan 0.000 0.488 131 G N 0.322 109.176 108.800 0.089 0.000 2.443 131 G HA2 0.165 4.126 3.960 0.001 0.000 0.286 131 G HA3 0.165 4.126 3.960 0.001 0.000 0.286 131 G C -0.461 174.456 174.900 0.027 0.000 1.393 131 G CA -0.364 44.786 45.100 0.084 0.000 1.080 131 G HN 0.167 nan 8.290 nan 0.000 0.566 132 F N -1.303 118.675 119.950 0.045 0.000 2.408 132 F HA 0.383 4.911 4.527 0.000 0.000 0.325 132 F C 1.471 177.285 175.800 0.023 0.000 1.082 132 F CA -1.436 56.562 58.000 -0.003 0.000 1.032 132 F CB 1.287 40.215 39.000 -0.121 0.000 1.259 132 F HN 0.138 nan 8.300 nan 0.000 0.503 133 I N 1.170 121.898 120.570 0.264 0.000 2.264 133 I HA -0.232 3.938 4.170 0.001 0.000 0.248 133 I C 1.580 177.745 176.117 0.079 0.000 1.111 133 I CA 1.623 62.998 61.300 0.126 0.000 1.382 133 I CB -0.423 37.622 38.000 0.074 0.000 1.060 133 I HN 0.662 nan 8.210 nan 0.000 0.418 134 E N 0.211 120.444 120.200 0.055 0.000 2.331 134 E HA -0.213 4.137 4.350 0.001 0.000 0.199 134 E C 1.877 178.512 176.600 0.058 0.000 1.008 134 E CA 0.809 57.223 56.400 0.023 0.000 0.843 134 E CB -0.042 29.638 29.700 -0.033 0.000 0.761 134 E HN 0.516 nan 8.360 nan 0.000 0.507 135 Q N -0.656 119.205 119.800 0.102 0.000 2.352 135 Q HA 0.241 4.582 4.340 0.001 0.000 0.212 135 Q C 0.162 176.198 176.000 0.061 0.000 0.888 135 Q CA 0.245 56.098 55.803 0.082 0.000 0.934 135 Q CB 0.711 29.514 28.738 0.108 0.000 1.093 135 Q HN 0.168 nan 8.270 nan 0.000 0.523 136 A N 1.877 124.738 122.820 0.067 0.000 2.475 136 A HA 0.161 4.482 4.320 0.001 0.000 0.293 136 A C 0.315 177.913 177.584 0.022 0.000 1.252 136 A CA -0.167 51.903 52.037 0.053 0.000 0.920 136 A CB -0.736 18.301 19.000 0.062 0.000 1.125 136 A HN 0.286 nan 8.150 nan 0.000 0.528 137 I N 2.476 123.046 120.570 0.000 0.000 2.978 137 I HA -0.067 4.104 4.170 0.001 0.000 0.293 137 I C 1.477 177.584 176.117 -0.017 0.000 1.218 137 I CA 1.779 63.064 61.300 -0.024 0.000 1.393 137 I CB -0.235 37.727 38.000 -0.063 0.000 1.394 137 I HN 1.023 nan 8.210 nan 0.000 0.541 138 G N 6.248 115.039 108.800 -0.015 0.000 2.149 138 G HA2 -0.290 3.671 3.960 0.001 0.000 0.235 138 G HA3 -0.290 3.671 3.960 0.001 0.000 0.235 138 G C 0.598 175.495 174.900 -0.005 0.000 1.018 138 G CA -0.259 44.833 45.100 -0.013 0.000 0.728 138 G HN 0.708 nan 8.290 nan 0.000 0.508 139 R N -3.072 117.430 120.500 0.003 0.000 3.610 139 R HA -0.192 4.148 4.340 0.001 0.000 0.274 139 R C 0.762 177.069 176.300 0.011 0.000 1.123 139 R CA 1.112 57.217 56.100 0.008 0.000 0.747 139 R CB -2.802 27.498 30.300 -0.000 0.000 1.149 139 R HN 0.978 nan 8.270 nan 0.000 0.471 140 V N 1.605 121.529 119.914 0.016 0.000 2.614 140 V HA 0.070 4.190 4.120 0.001 0.000 0.291 140 V C 1.173 177.287 176.094 0.035 0.000 1.049 140 V CA 0.154 62.465 62.300 0.018 0.000 1.038 140 V CB 1.614 33.449 31.823 0.019 0.000 0.980 140 V HN 0.206 nan 8.190 nan 0.000 0.481 141 T N 7.993 122.567 114.554 0.033 0.000 2.738 141 T HA 0.209 4.560 4.350 0.001 0.000 0.293 141 T C -2.088 172.648 174.700 0.061 0.000 0.913 141 T CA -0.770 61.357 62.100 0.046 0.000 1.103 141 T CB 0.485 69.372 68.868 0.032 0.000 0.880 141 T HN 0.574 nan 8.240 nan 0.000 0.526 142 P HA 0.109 nan 4.420 nan 0.000 0.268 142 P C 1.197 178.553 177.300 0.094 0.000 1.208 142 P CA -0.422 62.738 63.100 0.100 0.000 0.777 142 P CB 1.050 32.833 31.700 0.137 0.000 0.875 143 I N 1.212 121.831 120.570 0.081 0.000 2.151 143 I HA -0.305 3.865 4.170 0.001 0.000 0.243 143 I C 2.143 178.312 176.117 0.087 0.000 1.080 143 I CA 1.645 62.984 61.300 0.064 0.000 1.339 143 I CB -0.234 37.799 38.000 0.056 0.000 1.039 143 I HN 0.249 nan 8.210 nan 0.000 0.409 144 F N 1.510 121.455 119.950 -0.008 0.000 2.113 144 F HA -0.280 4.247 4.527 0.001 0.000 0.297 144 F C 2.082 177.927 175.800 0.074 0.000 1.103 144 F CA 1.844 59.849 58.000 0.008 0.000 1.248 144 F CB -0.187 38.808 39.000 -0.008 0.000 0.999 144 F HN 0.115 nan 8.300 nan 0.000 0.475 145 D N -0.279 120.222 120.400 0.168 0.000 2.265 145 D HA -0.205 4.435 4.640 0.001 0.000 0.208 145 D C 1.729 178.014 176.300 -0.026 0.000 0.977 145 D CA 1.030 55.083 54.000 0.088 0.000 0.871 145 D CB -0.521 40.362 40.800 0.139 0.000 0.925 145 D HN 0.439 nan 8.370 nan 0.000 0.485 146 N N -0.385 118.293 118.700 -0.037 0.000 2.402 146 N HA 0.039 4.779 4.740 0.001 0.000 0.174 146 N C 1.775 177.227 175.510 -0.096 0.000 1.027 146 N CA 0.023 53.044 53.050 -0.048 0.000 0.891 146 N CB 0.391 38.870 38.487 -0.012 0.000 1.016 146 N HN 0.071 nan 8.380 nan 0.000 0.439 147 I N 1.169 121.638 120.570 -0.168 0.000 2.286 147 I HA -0.214 3.957 4.170 0.001 0.000 0.245 147 I C 2.221 178.191 176.117 -0.245 0.000 1.104 147 I CA 0.469 61.652 61.300 -0.195 0.000 1.397 147 I CB -0.108 37.752 38.000 -0.234 0.000 1.072 147 I HN 0.186 nan 8.210 nan 0.000 0.417 148 I N 0.568 120.905 120.570 -0.388 0.000 2.091 148 I HA -0.379 3.791 4.170 0.001 0.000 0.239 148 I C 2.801 178.837 176.117 -0.135 0.000 1.061 148 I CA 1.654 62.778 61.300 -0.294 0.000 1.317 148 I CB -0.975 36.847 38.000 -0.296 0.000 1.031 148 I HN 0.256 nan 8.210 nan 0.000 0.401 149 S N 0.804 116.445 115.700 -0.097 0.000 2.414 149 S HA -0.331 4.140 4.470 0.001 0.000 0.238 149 S C 1.970 176.540 174.600 -0.050 0.000 1.055 149 S CA 2.694 60.862 58.200 -0.053 0.000 1.174 149 S CB -0.557 62.620 63.200 -0.038 0.000 1.087 149 S HN 0.671 nan 8.310 nan 0.000 0.428 150 Q N 0.390 120.157 119.800 -0.054 0.000 2.364 150 Q HA 0.105 4.446 4.340 0.001 0.000 0.209 150 Q C 1.081 177.060 176.000 -0.035 0.000 0.977 150 Q CA 0.869 56.649 55.803 -0.038 0.000 0.885 150 Q CB -1.078 27.640 28.738 -0.034 0.000 0.941 150 Q HN 0.790 nan 8.270 nan 0.000 0.464 151 G N 0.044 108.815 108.800 -0.048 0.000 2.462 151 G HA2 -0.177 3.783 3.960 0.001 0.000 0.283 151 G HA3 -0.177 3.783 3.960 0.001 0.000 0.283 151 G C 0.073 174.960 174.900 -0.021 0.000 1.043 151 G CA 0.159 45.239 45.100 -0.033 0.000 1.300 151 G HN 0.267 nan 8.290 nan 0.000 0.518 152 V N 1.244 121.143 119.914 -0.026 0.000 3.159 152 V HA 0.252 4.373 4.120 0.001 0.000 0.234 152 V C 1.435 177.531 176.094 0.003 0.000 1.313 152 V CA 1.382 63.676 62.300 -0.011 0.000 1.271 152 V CB -0.140 31.674 31.823 -0.016 0.000 1.053 152 V HN 0.779 nan 8.190 nan 0.000 0.476 153 L N -0.724 120.499 121.223 0.000 0.000 2.453 153 L HA 0.503 4.844 4.340 0.001 0.000 0.261 153 L C 0.890 177.789 176.870 0.048 0.000 1.179 153 L CA 0.248 55.109 54.840 0.035 0.000 0.813 153 L CB -0.194 41.901 42.059 0.060 0.000 1.110 153 L HN -0.155 nan 8.230 nan 0.000 0.466 154 K N -0.281 120.159 120.400 0.067 0.000 2.404 154 K HA 0.315 4.636 4.320 0.001 0.000 0.194 154 K C -0.619 176.025 176.600 0.072 0.000 1.023 154 K CA 0.437 56.760 56.287 0.061 0.000 1.094 154 K CB 0.009 32.541 32.500 0.054 0.000 0.841 154 K HN 0.806 nan 8.250 nan 0.000 0.523 155 E N 0.646 120.907 120.200 0.102 0.000 2.451 155 E HA 0.034 4.384 4.350 0.001 0.000 0.295 155 E C -1.858 174.855 176.600 0.188 0.000 0.966 155 E CA -0.563 55.903 56.400 0.109 0.000 0.808 155 E CB 1.353 31.108 29.700 0.091 0.000 1.242 155 E HN 0.103 nan 8.360 nan 0.000 0.412 156 D N 2.162 122.694 120.400 0.220 0.000 2.494 156 D HA 0.263 4.904 4.640 0.001 0.000 0.217 156 D C -0.131 176.366 176.300 0.329 0.000 1.153 156 D CA -0.402 53.860 54.000 0.437 0.000 0.954 156 D CB 0.364 41.441 40.800 0.462 0.000 1.034 156 D HN 0.139 nan 8.370 nan 0.000 0.518 157 V N -1.046 119.021 119.914 0.255 0.000 3.007 157 V HA 0.868 4.988 4.120 0.001 0.000 0.311 157 V C -0.703 175.385 176.094 -0.010 0.000 1.120 157 V CA -1.321 60.965 62.300 -0.024 0.000 0.980 157 V CB 1.482 33.265 31.823 -0.066 0.000 1.033 157 V HN 0.333 nan 8.190 nan 0.000 0.429 158 F N -0.163 119.689 119.950 -0.163 0.000 2.613 158 F HA 0.973 5.501 4.527 0.000 0.000 0.310 158 F C -0.276 175.491 175.800 -0.055 0.000 1.085 158 F CA -0.770 57.128 58.000 -0.171 0.000 0.945 158 F CB 1.720 40.479 39.000 -0.402 0.000 1.298 158 F HN 0.523 nan 8.300 nan 0.000 0.455 159 S N 0.599 116.343 115.700 0.074 0.000 2.632 159 S HA 0.751 5.222 4.470 0.001 0.000 0.289 159 S C -1.629 172.886 174.600 -0.141 0.000 1.115 159 S CA -0.791 57.432 58.200 0.039 0.000 0.889 159 S CB 1.866 65.083 63.200 0.028 0.000 1.116 159 S HN 0.543 nan 8.310 nan 0.000 0.486 160 F N 1.609 121.348 119.950 -0.353 0.000 2.507 160 F HA 0.503 5.031 4.527 0.001 0.000 0.325 160 F C -0.808 174.663 175.800 -0.547 0.000 1.116 160 F CA -0.789 56.984 58.000 -0.378 0.000 0.930 160 F CB 1.413 40.171 39.000 -0.403 0.000 1.146 160 F HN 0.606 nan 8.300 nan 0.000 0.447 161 Y N 4.353 124.474 120.300 -0.298 0.000 2.341 161 Y HA 0.535 5.086 4.550 0.001 0.000 0.338 161 Y C -2.001 173.935 175.900 0.060 0.000 0.965 161 Y CA -1.714 56.267 58.100 -0.198 0.000 1.108 161 Y CB 0.664 39.092 38.460 -0.054 0.000 1.180 161 Y HN 0.404 nan 8.280 nan 0.000 0.458 162 Y N 5.424 125.374 120.300 -0.583 0.000 2.350 162 Y HA 0.321 4.872 4.550 0.001 0.000 0.338 162 Y C 0.213 175.703 175.900 -0.684 0.000 0.961 162 Y CA -1.601 56.084 58.100 -0.691 0.000 1.100 162 Y CB 1.569 39.564 38.460 -0.775 0.000 1.179 162 Y HN 0.720 nan 8.280 nan 0.000 0.454 163 N N 1.921 120.375 118.700 -0.410 0.000 2.434 163 N HA 0.355 5.096 4.740 0.001 0.000 0.266 163 N C -0.581 174.949 175.510 0.033 0.000 1.223 163 N CA -0.565 52.330 53.050 -0.258 0.000 0.972 163 N CB 0.977 39.315 38.487 -0.250 0.000 1.207 163 N HN 0.545 nan 8.380 nan 0.000 0.525 164 R N 0.281 120.805 120.500 0.039 0.000 2.532 164 R HA 0.110 4.450 4.340 0.001 0.000 0.272 164 R C 0.286 176.601 176.300 0.026 0.000 1.032 164 R CA -0.227 55.912 56.100 0.065 0.000 1.089 164 R CB 0.877 31.215 30.300 0.062 0.000 1.098 164 R HN 0.663 nan 8.270 nan 0.000 0.526 165 D N 0.006 120.414 120.400 0.012 0.000 2.162 165 D HA 0.124 4.764 4.640 0.001 0.000 0.203 165 D C -0.107 176.183 176.300 -0.017 0.000 0.967 165 D CA 1.732 55.707 54.000 -0.042 0.000 0.840 165 D CB 0.415 41.162 40.800 -0.088 0.000 0.972 165 D HN 0.611 nan 8.370 nan 0.000 0.482 172 L N 2.341 123.617 121.223 0.089 0.000 2.072 172 L HA 0.358 4.698 4.340 0.001 0.000 0.205 172 L C 1.669 178.578 176.870 0.066 0.000 1.079 172 L CA 3.032 57.937 54.840 0.108 0.000 0.752 172 L CB -0.971 41.208 42.059 0.201 0.000 0.906 172 L HN 1.343 nan 8.230 nan 0.000 0.436 173 G N -1.663 107.152 108.800 0.026 0.000 3.211 173 G HA2 0.059 4.019 3.960 0.001 0.000 0.206 173 G HA3 0.059 4.019 3.960 0.001 0.000 0.206 173 G C 0.785 175.677 174.900 -0.013 0.000 1.418 173 G CA -0.250 44.834 45.100 -0.026 0.000 0.958 173 G HN 1.419 nan 8.290 nan 0.000 0.567 174 G N -0.696 108.113 108.800 0.015 0.000 2.352 174 G HA2 0.659 4.619 3.960 0.001 0.000 0.303 174 G HA3 0.659 4.619 3.960 0.001 0.000 0.303 174 G C -1.049 173.927 174.900 0.126 0.000 1.593 174 G CA 0.737 45.812 45.100 -0.040 0.000 0.963 174 G HN 1.693 nan 8.290 nan 0.000 0.685 175 Q N -0.119 119.802 119.800 0.202 0.000 2.416 175 Q HA 0.798 5.138 4.340 0.001 0.000 0.281 175 Q C -1.368 174.579 176.000 -0.088 0.000 1.067 175 Q CA -1.152 54.701 55.803 0.083 0.000 0.809 175 Q CB 2.584 31.405 28.738 0.139 0.000 1.418 175 Q HN 0.565 nan 8.270 nan 0.000 0.411 176 I N 1.878 122.277 120.570 -0.285 0.000 2.359 176 I HA 0.385 4.556 4.170 0.001 0.000 0.294 176 I C -0.910 175.024 176.117 -0.304 0.000 0.987 176 I CA -1.233 59.732 61.300 -0.557 0.000 1.225 176 I CB 1.985 39.432 38.000 -0.921 0.000 1.366 176 I HN 0.464 nan 8.210 nan 0.000 0.466 177 V N 7.668 127.465 119.914 -0.194 0.000 2.326 177 V HA 0.312 4.432 4.120 0.001 0.000 0.281 177 V C -0.201 175.900 176.094 0.012 0.000 1.015 177 V CA -0.613 61.664 62.300 -0.038 0.000 0.823 177 V CB 1.273 33.141 31.823 0.076 0.000 1.009 177 V HN 0.425 nan 8.190 nan 0.000 0.436 178 L N 4.695 125.935 121.223 0.027 0.000 2.281 178 L HA 0.747 5.087 4.340 0.001 0.000 0.285 178 L C 1.244 178.240 176.870 0.210 0.000 1.074 178 L CA 1.031 55.977 54.840 0.178 0.000 0.817 178 L CB 0.800 42.973 42.059 0.191 0.000 1.168 178 L HN 0.887 nan 8.230 nan 0.000 0.434 179 G N 1.376 110.340 108.800 0.273 0.000 2.380 179 G HA2 0.140 4.100 3.960 0.001 0.000 0.197 179 G HA3 0.140 4.100 3.960 0.001 0.000 0.197 179 G C 0.222 175.217 174.900 0.159 0.000 1.001 179 G CA -0.179 45.043 45.100 0.203 0.000 0.668 179 G HN 1.213 nan 8.290 nan 0.000 0.483 180 G N -0.983 107.907 108.800 0.150 0.000 2.356 180 G HA2 0.656 4.616 3.960 0.001 0.000 0.281 180 G HA3 0.656 4.616 3.960 0.001 0.000 0.281 180 G C -0.662 174.348 174.900 0.182 0.000 1.246 180 G CA 0.836 46.020 45.100 0.140 0.000 0.889 180 G HN 1.521 nan 8.290 nan 0.000 0.486 181 S N -0.652 115.197 115.700 0.248 0.000 2.607 181 S HA 0.662 5.132 4.470 0.001 0.000 0.303 181 S C -1.416 173.384 174.600 0.334 0.000 1.086 181 S CA -0.574 57.858 58.200 0.387 0.000 0.995 181 S CB 2.169 65.641 63.200 0.453 0.000 1.084 181 S HN 0.840 nan 8.310 nan 0.000 0.507 182 D N 0.506 121.146 120.400 0.399 0.000 2.441 182 D HA 0.496 5.136 4.640 0.001 0.000 0.231 182 D C -2.202 174.177 176.300 0.132 0.000 1.073 182 D CA -2.190 51.949 54.000 0.231 0.000 0.850 182 D CB 1.562 42.508 40.800 0.245 0.000 1.062 182 D HN 0.099 nan 8.370 nan 0.000 0.524 183 P HA -0.049 nan 4.420 nan 0.000 0.227 183 P C 1.194 178.240 177.300 -0.424 0.000 1.161 183 P CA 0.379 63.337 63.100 -0.237 0.000 0.788 183 P CB 0.293 31.868 31.700 -0.209 0.000 0.822 184 Q N -0.819 118.778 119.800 -0.338 0.000 2.368 184 Q HA -0.173 4.167 4.340 0.001 0.000 0.210 184 Q C 0.764 176.460 176.000 -0.507 0.000 0.982 184 Q CA 1.396 56.935 55.803 -0.439 0.000 0.884 184 Q CB -0.911 27.515 28.738 -0.520 0.000 0.933 184 Q HN 0.622 nan 8.270 nan 0.000 0.460 185 H N -1.346 117.571 119.070 -0.255 0.000 2.528 185 H HA 0.153 4.709 4.556 0.001 0.000 0.282 185 H C -0.726 174.512 175.328 -0.148 0.000 1.097 185 H CA -0.514 55.358 56.048 -0.293 0.000 1.121 185 H CB 0.281 29.730 29.762 -0.522 0.000 1.590 185 H HN 0.150 nan 8.280 nan 0.000 0.553 186 Y N -1.075 119.039 120.300 -0.310 0.000 2.609 186 Y HA 0.450 5.001 4.550 0.001 0.000 0.336 186 Y C -1.662 174.074 175.900 -0.274 0.000 1.129 186 Y CA -1.744 56.162 58.100 -0.324 0.000 1.040 186 Y CB 1.213 39.300 38.460 -0.621 0.000 1.310 186 Y HN 0.057 nan 8.280 nan 0.000 0.460 187 E N 1.535 121.674 120.200 -0.102 0.000 2.290 187 E HA 0.674 5.024 4.350 0.001 0.000 0.274 187 E C -0.147 176.409 176.600 -0.073 0.000 0.889 187 E CA -0.801 55.490 56.400 -0.182 0.000 0.760 187 E CB 2.041 31.662 29.700 -0.131 0.000 1.206 187 E HN 1.679 nan 8.360 nan 0.000 0.419 188 G N 2.423 111.151 108.800 -0.119 0.000 2.500 188 G HA2 -0.157 3.803 3.960 0.001 0.000 0.209 188 G HA3 -0.157 3.803 3.960 0.001 0.000 0.209 188 G C -1.252 173.630 174.900 -0.028 0.000 1.283 188 G CA -0.541 44.527 45.100 -0.054 0.000 0.960 188 G HN 0.651 nan 8.290 nan 0.000 0.528 189 N N -1.019 117.686 118.700 0.008 0.000 2.335 189 N HA 0.698 5.438 4.740 0.001 0.000 0.304 189 N C 0.027 175.542 175.510 0.007 0.000 1.135 189 N CA -0.635 52.438 53.050 0.038 0.000 0.817 189 N CB 1.033 39.576 38.487 0.093 0.000 1.294 189 N HN 0.473 nan 8.380 nan 0.000 0.497 190 F N 0.592 120.528 119.950 -0.023 0.000 2.650 190 F HA -0.027 4.500 4.527 0.001 0.000 0.355 190 F C 0.884 176.542 175.800 -0.236 0.000 1.163 190 F CA 0.851 58.686 58.000 -0.275 0.000 1.374 190 F CB 0.242 38.855 39.000 -0.645 0.000 1.065 190 F HN 0.508 nan 8.300 nan 0.000 0.616 191 H N 1.839 120.816 119.070 -0.155 0.000 2.934 191 H HA 0.370 4.926 4.556 0.001 0.000 0.340 191 H C -1.609 173.588 175.328 -0.218 0.000 1.008 191 H CA -0.840 55.147 56.048 -0.101 0.000 1.317 191 H CB 0.565 30.377 29.762 0.084 0.000 1.670 191 H HN 0.425 nan 8.280 nan 0.000 0.516 192 Y N 4.117 124.199 120.300 -0.363 0.000 2.301 192 Y HA 0.363 4.914 4.550 0.001 0.000 0.325 192 Y C -0.080 175.609 175.900 -0.351 0.000 1.203 192 Y CA -0.515 57.370 58.100 -0.357 0.000 1.255 192 Y CB 0.634 38.920 38.460 -0.290 0.000 1.232 192 Y HN 0.480 nan 8.280 nan 0.000 0.501 193 I N 1.765 122.284 120.570 -0.084 0.000 2.797 193 I HA 0.318 4.488 4.170 0.001 0.000 0.307 193 I C -0.782 175.329 176.117 -0.009 0.000 1.033 193 I CA -1.083 60.207 61.300 -0.017 0.000 1.071 193 I CB 1.866 39.892 38.000 0.043 0.000 1.255 193 I HN 0.588 nan 8.210 nan 0.000 0.445 194 N N 3.006 121.717 118.700 0.019 0.000 2.314 194 N HA 0.563 5.303 4.740 0.001 0.000 0.304 194 N C -1.271 174.265 175.510 0.043 0.000 1.073 194 N CA -0.804 52.258 53.050 0.021 0.000 0.822 194 N CB 1.455 39.947 38.487 0.008 0.000 1.280 194 N HN 0.245 nan 8.380 nan 0.000 0.489 195 L N 2.374 123.630 121.223 0.056 0.000 2.483 195 L HA 0.024 4.365 4.340 0.001 0.000 0.276 195 L C 1.262 178.154 176.870 0.037 0.000 1.213 195 L CA 0.420 55.301 54.840 0.068 0.000 0.843 195 L CB 0.293 42.392 42.059 0.066 0.000 1.107 195 L HN 0.664 nan 8.230 nan 0.000 0.487 196 I N 1.345 121.940 120.570 0.041 0.000 2.500 196 I HA -0.062 4.109 4.170 0.001 0.000 0.252 196 I C 0.568 176.687 176.117 0.005 0.000 1.142 196 I CA 1.031 62.346 61.300 0.025 0.000 1.451 196 I CB -1.158 36.863 38.000 0.034 0.000 1.093 196 I HN 0.651 nan 8.210 nan 0.000 0.430 197 K N -0.310 120.087 120.400 -0.005 0.000 2.589 197 K HA 0.263 4.584 4.320 0.001 0.000 0.265 197 K C -0.576 175.984 176.600 -0.067 0.000 0.935 197 K CA -0.563 55.702 56.287 -0.035 0.000 0.850 197 K CB 1.434 33.920 32.500 -0.024 0.000 1.372 197 K HN -0.170 nan 8.250 nan 0.000 0.420 198 T N -0.185 114.285 114.554 -0.140 0.000 2.897 198 T HA 0.531 4.881 4.350 0.001 0.000 0.294 198 T C 0.964 175.474 174.700 -0.316 0.000 1.004 198 T CA 1.368 63.291 62.100 -0.294 0.000 1.106 198 T CB 0.461 69.116 68.868 -0.355 0.000 0.949 198 T HN 0.973 nan 8.240 nan 0.000 0.520 199 G N 2.689 111.260 108.800 -0.382 0.000 2.624 199 G HA2 -0.007 3.954 3.960 0.001 0.000 0.190 199 G HA3 -0.007 3.954 3.960 0.001 0.000 0.190 199 G C -0.302 174.782 174.900 0.307 0.000 1.008 199 G CA 0.074 45.130 45.100 -0.073 0.000 0.731 199 G HN 0.993 nan 8.290 nan 0.000 0.478 200 V N -0.026 120.015 119.914 0.212 0.000 2.971 200 V HA 0.558 4.679 4.120 0.001 0.000 0.309 200 V C -0.891 175.191 176.094 -0.020 0.000 1.130 200 V CA -0.773 61.576 62.300 0.081 0.000 0.964 200 V CB 2.006 33.885 31.823 0.093 0.000 1.029 200 V HN 0.316 nan 8.190 nan 0.000 0.427 201 W N 3.342 124.674 121.300 0.055 0.000 1.395 201 W HA 0.474 5.134 4.660 0.000 0.000 0.451 201 W C 0.499 177.064 176.519 0.076 0.000 0.619 201 W CA 0.040 57.419 57.345 0.055 0.000 2.212 201 W CB 0.257 29.730 29.460 0.022 0.000 1.537 201 W HN 0.507 nan 8.180 nan 0.000 0.275 202 Q N 2.185 122.127 119.800 0.238 0.000 2.365 202 Q HA 0.673 5.013 4.340 0.001 0.000 0.269 202 Q C -0.529 175.552 176.000 0.135 0.000 1.061 202 Q CA -0.863 55.040 55.803 0.167 0.000 0.816 202 Q CB 1.815 30.631 28.738 0.129 0.000 1.325 202 Q HN 0.399 nan 8.270 nan 0.000 0.446 203 I N -1.589 119.047 120.570 0.110 0.000 3.354 203 I HA 0.520 4.690 4.170 0.001 0.000 0.316 203 I C -1.369 174.787 176.117 0.065 0.000 1.182 203 I CA -1.020 60.331 61.300 0.086 0.000 0.942 203 I CB 2.201 40.255 38.000 0.091 0.000 1.299 203 I HN 0.538 nan 8.210 nan 0.000 0.473 204 Q N 2.139 121.970 119.800 0.053 0.000 2.333 204 Q HA 0.581 4.921 4.340 0.001 0.000 0.265 204 Q C -1.538 174.471 176.000 0.016 0.000 0.989 204 Q CA -0.776 55.047 55.803 0.033 0.000 0.842 204 Q CB 1.531 30.284 28.738 0.025 0.000 1.262 204 Q HN 0.664 nan 8.270 nan 0.000 0.451 205 M N 3.457 123.050 119.600 -0.012 0.000 2.108 205 M HA 0.261 4.742 4.480 0.001 0.000 0.354 205 M C -0.166 176.088 176.300 -0.076 0.000 1.229 205 M CA -0.400 54.872 55.300 -0.047 0.000 1.081 205 M CB 1.054 33.577 32.600 -0.129 0.000 1.606 205 M HN 0.298 nan 8.290 nan 0.000 0.467 206 K N 2.270 122.597 120.400 -0.123 0.000 2.994 206 K HA 0.449 4.769 4.320 0.001 0.000 0.231 206 K C -0.111 176.410 176.600 -0.131 0.000 1.174 206 K CA -0.102 56.087 56.287 -0.163 0.000 1.221 206 K CB 0.152 32.470 32.500 -0.303 0.000 1.166 206 K HN 0.936 nan 8.250 nan 0.000 0.453 207 G N -1.277 107.458 108.800 -0.107 0.000 2.317 207 G HA2 0.132 4.092 3.960 0.001 0.000 0.445 207 G HA3 0.132 4.092 3.960 0.001 0.000 0.445 207 G C -1.837 172.929 174.900 -0.224 0.000 1.486 207 G CA -1.052 43.983 45.100 -0.108 0.000 0.991 207 G HN -0.063 nan 8.290 nan 0.000 0.660 208 V N 1.006 120.754 119.914 -0.277 0.000 2.524 208 V HA 0.728 4.849 4.120 0.001 0.000 0.297 208 V C 0.193 176.117 176.094 -0.283 0.000 1.035 208 V CA -0.580 61.426 62.300 -0.491 0.000 0.867 208 V CB 1.641 33.072 31.823 -0.654 0.000 1.004 208 V HN 1.017 nan 8.190 nan 0.000 0.426 209 S N 3.070 118.608 115.700 -0.271 0.000 2.681 209 S HA 0.817 5.287 4.470 0.001 0.000 0.299 209 S C -0.610 173.901 174.600 -0.148 0.000 1.113 209 S CA -0.693 57.417 58.200 -0.150 0.000 1.013 209 S CB 2.216 65.355 63.200 -0.101 0.000 1.076 209 S HN 0.462 nan 8.310 nan 0.000 0.534 210 V N 1.894 121.759 119.914 -0.082 0.000 2.462 210 V HA 0.606 4.726 4.120 0.001 0.000 0.288 210 V C 0.909 176.990 176.094 -0.021 0.000 1.020 210 V CA 0.202 62.470 62.300 -0.053 0.000 0.857 210 V CB 0.327 32.122 31.823 -0.045 0.000 1.013 210 V HN 1.221 nan 8.190 nan 0.000 0.431 211 G N 5.421 114.219 108.800 -0.004 0.000 4.430 211 G HA2 -0.346 3.614 3.960 0.001 0.000 0.332 211 G HA3 -0.346 3.614 3.960 0.001 0.000 0.332 211 G C 1.011 175.908 174.900 -0.006 0.000 1.338 211 G CA 1.154 46.260 45.100 0.010 0.000 1.024 211 G HN 0.701 nan 8.290 nan 0.000 0.750 212 S N 0.539 116.234 115.700 -0.008 0.000 2.836 212 S HA 0.444 4.914 4.470 0.001 0.000 0.164 212 S C 1.013 175.601 174.600 -0.020 0.000 0.714 212 S CA 0.685 58.877 58.200 -0.013 0.000 0.906 212 S CB -0.332 62.864 63.200 -0.007 0.000 0.702 212 S HN 1.460 nan 8.310 nan 0.000 0.571 213 S N 3.285 118.976 115.700 -0.016 0.000 3.225 213 S HA -0.014 4.456 4.470 0.001 0.000 0.378 213 S C -0.047 174.537 174.600 -0.027 0.000 1.190 213 S CA 0.031 58.221 58.200 -0.017 0.000 1.104 213 S CB -0.786 62.408 63.200 -0.010 0.000 0.795 213 S HN 0.447 nan 8.310 nan 0.000 0.517 214 T N 5.025 119.563 114.554 -0.028 0.000 2.656 214 T HA -0.018 4.332 4.350 0.001 0.000 0.263 214 T C 1.397 176.078 174.700 -0.031 0.000 1.017 214 T CA 0.223 62.300 62.100 -0.037 0.000 1.216 214 T CB -0.168 68.687 68.868 -0.021 0.000 0.989 214 T HN 0.454 nan 8.240 nan 0.000 0.507 215 L N 2.998 124.196 121.223 -0.042 0.000 2.117 215 L HA 0.344 4.684 4.340 0.001 0.000 0.200 215 L C 1.074 177.944 176.870 0.001 0.000 1.110 215 L CA 0.680 55.509 54.840 -0.017 0.000 0.774 215 L CB -0.328 41.721 42.059 -0.016 0.000 0.934 215 L HN 0.539 nan 8.230 nan 0.000 0.456 216 L N -2.624 118.609 121.223 0.016 0.000 2.341 216 L HA 0.335 4.675 4.340 0.001 0.000 0.267 216 L C 0.742 177.631 176.870 0.032 0.000 1.022 216 L CA -0.388 54.484 54.840 0.053 0.000 0.844 216 L CB 1.627 43.758 42.059 0.122 0.000 1.436 216 L HN 0.357 nan 8.230 nan 0.000 0.483 217 c N 0.342 118.985 118.600 0.071 0.000 4.392 217 c HA -0.136 4.434 4.570 0.001 0.000 0.280 217 c C 0.611 174.701 174.090 -0.000 0.000 1.381 217 c CA 0.683 57.048 56.329 0.060 0.000 1.871 217 c CB -2.900 39.648 42.510 0.064 0.000 1.323 217 c HN 1.101 nan 8.230 nan 0.000 0.772 218 E N 1.115 121.313 120.200 -0.004 0.000 2.398 218 E HA 0.361 4.711 4.350 0.001 0.000 0.263 218 E C 0.227 176.825 176.600 -0.003 0.000 1.046 218 E CA 0.909 57.300 56.400 -0.015 0.000 0.908 218 E CB 0.261 29.955 29.700 -0.009 0.000 0.963 218 E HN 0.646 nan 8.360 nan 0.000 0.431 219 D N 0.860 121.253 120.400 -0.012 0.000 3.515 219 D HA -0.080 4.561 4.640 0.001 0.000 0.247 219 D C 0.467 176.770 176.300 0.005 0.000 1.084 219 D CA 1.256 55.254 54.000 -0.004 0.000 1.030 219 D CB -1.832 38.972 40.800 0.006 0.000 0.946 219 D HN 0.756 nan 8.370 nan 0.000 0.420 220 G N -0.148 108.645 108.800 -0.011 0.000 2.670 220 G HA2 0.303 4.263 3.960 0.001 0.000 0.233 220 G HA3 0.303 4.263 3.960 0.001 0.000 0.233 220 G C 1.041 175.959 174.900 0.029 0.000 1.251 220 G CA 0.278 45.372 45.100 -0.010 0.000 0.849 220 G HN 1.031 nan 8.290 nan 0.000 0.588 221 c N 0.559 119.186 118.600 0.046 0.000 2.967 221 c HA 0.841 5.412 4.570 0.001 0.000 0.372 221 c C 0.306 174.461 174.090 0.107 0.000 1.455 221 c CA -1.511 54.886 56.329 0.113 0.000 1.638 221 c CB 0.351 42.991 42.510 0.216 0.000 2.096 221 c HN 0.649 nan 8.230 nan 0.000 0.466 222 L N 1.592 122.912 121.223 0.161 0.000 2.379 222 L HA 0.626 4.967 4.340 0.001 0.000 0.269 222 L C 0.409 177.375 176.870 0.160 0.000 1.084 222 L CA -0.213 54.708 54.840 0.135 0.000 0.802 222 L CB 1.325 43.460 42.059 0.127 0.000 1.175 222 L HN 0.998 nan 8.230 nan 0.000 0.448 223 A N 4.026 126.911 122.820 0.109 0.000 2.375 223 A HA 0.510 4.830 4.320 0.001 0.000 0.291 223 A C -0.922 176.723 177.584 0.101 0.000 1.160 223 A CA -0.438 51.655 52.037 0.092 0.000 0.747 223 A CB 0.973 19.974 19.000 0.002 0.000 1.170 223 A HN 0.663 nan 8.150 nan 0.000 0.458 224 L N 3.306 124.601 121.223 0.120 0.000 2.326 224 L HA 0.470 4.810 4.340 0.001 0.000 0.278 224 L C -0.713 176.217 176.870 0.100 0.000 1.092 224 L CA -0.547 54.370 54.840 0.129 0.000 0.810 224 L CB 1.445 43.583 42.059 0.130 0.000 1.153 224 L HN 0.432 nan 8.230 nan 0.000 0.439 225 V N 3.977 123.972 119.914 0.135 0.000 2.288 225 V HA 0.155 4.276 4.120 0.001 0.000 0.266 225 V C -0.460 175.669 176.094 0.059 0.000 1.048 225 V CA -0.413 61.941 62.300 0.089 0.000 0.842 225 V CB 1.050 32.966 31.823 0.156 0.000 1.064 225 V HN 0.599 nan 8.190 nan 0.000 0.472 226 D N 3.262 123.669 120.400 0.011 0.000 2.427 226 D HA 0.218 4.859 4.640 0.001 0.000 0.226 226 D C 1.458 177.703 176.300 -0.090 0.000 1.076 226 D CA -0.073 53.913 54.000 -0.023 0.000 0.849 226 D CB 1.793 42.613 40.800 0.033 0.000 1.052 226 D HN 0.572 nan 8.370 nan 0.000 0.515 227 T N 0.090 114.500 114.554 -0.241 0.000 2.962 227 T HA 0.007 4.358 4.350 0.001 0.000 0.270 227 T C 1.466 176.158 174.700 -0.014 0.000 1.088 227 T CA 0.373 62.307 62.100 -0.276 0.000 1.127 227 T CB -0.048 68.353 68.868 -0.779 0.000 0.883 227 T HN 0.330 nan 8.240 nan 0.000 0.493 228 G N 0.950 109.729 108.800 -0.036 0.000 3.741 228 G HA2 0.591 4.551 3.960 0.001 0.000 0.263 228 G HA3 0.591 4.551 3.960 0.001 0.000 0.263 228 G C -0.155 174.748 174.900 0.005 0.000 1.175 228 G CA -0.144 44.948 45.100 -0.013 0.000 1.642 228 G HN 0.808 nan 8.290 nan 0.000 0.644 229 A N -0.207 122.625 122.820 0.019 0.000 2.488 229 A HA 0.663 4.983 4.320 0.001 0.000 0.298 229 A C 0.841 178.397 177.584 -0.047 0.000 1.044 229 A CA -0.304 51.733 52.037 -0.001 0.000 0.693 229 A CB 1.162 20.180 19.000 0.030 0.000 1.272 229 A HN 0.232 nan 8.150 nan 0.000 0.402 230 S N 0.446 116.004 115.700 -0.236 0.000 2.436 230 S HA 0.126 4.597 4.470 0.001 0.000 0.228 230 S C 0.287 174.675 174.600 -0.353 0.000 1.014 230 S CA 1.228 59.177 58.200 -0.418 0.000 0.950 230 S CB -0.306 62.343 63.200 -0.918 0.000 0.784 230 S HN 0.682 nan 8.310 nan 0.000 0.504 231 Y N -0.395 119.964 120.300 0.099 0.000 2.833 231 Y HA 0.634 5.184 4.550 0.001 0.000 0.319 231 Y C -0.202 175.760 175.900 0.104 0.000 1.254 231 Y CA -2.212 55.946 58.100 0.097 0.000 1.138 231 Y CB 0.095 38.598 38.460 0.072 0.000 1.352 231 Y HN -0.129 nan 8.280 nan 0.000 0.546 232 I N 1.268 122.032 120.570 0.323 0.000 2.396 232 I HA 0.433 4.604 4.170 0.001 0.000 0.292 232 I C -0.339 175.966 176.117 0.314 0.000 0.999 232 I CA 0.130 61.574 61.300 0.240 0.000 1.310 232 I CB 1.039 39.180 38.000 0.235 0.000 1.404 232 I HN 0.625 nan 8.210 nan 0.000 0.496 233 S N 4.040 119.920 115.700 0.300 0.000 2.548 233 S HA 0.940 5.410 4.470 0.001 0.000 0.286 233 S C -0.464 174.183 174.600 0.078 0.000 1.098 233 S CA -0.671 57.657 58.200 0.213 0.000 0.930 233 S CB 1.965 65.280 63.200 0.191 0.000 1.070 233 S HN 0.785 nan 8.310 nan 0.000 0.480 234 G N 0.746 109.389 108.800 -0.261 0.000 3.015 234 G HA2 0.667 4.627 3.960 0.001 0.000 0.281 234 G HA3 0.667 4.627 3.960 0.001 0.000 0.281 234 G C -0.490 174.143 174.900 -0.446 0.000 1.386 234 G CA -0.683 43.910 45.100 -0.845 0.000 0.959 234 G HN 1.238 nan 8.290 nan 0.000 0.522 235 S N -0.974 114.428 115.700 -0.497 0.000 2.592 235 S HA 0.284 4.754 4.470 0.001 0.000 0.271 235 S C 1.435 175.920 174.600 -0.193 0.000 1.326 235 S CA 0.387 58.439 58.200 -0.247 0.000 1.024 235 S CB 1.248 64.320 63.200 -0.213 0.000 0.921 235 S HN 0.570 nan 8.310 nan 0.000 0.527 236 T N 2.238 116.737 114.554 -0.092 0.000 2.665 236 T HA -0.169 4.181 4.350 0.001 0.000 0.268 236 T C 2.076 176.747 174.700 -0.048 0.000 1.035 236 T CA 2.021 64.094 62.100 -0.045 0.000 1.151 236 T CB -0.855 68.007 68.868 -0.010 0.000 0.862 236 T HN 0.858 nan 8.240 nan 0.000 0.438 237 S N 1.176 116.842 115.700 -0.056 0.000 2.461 237 S HA 0.022 4.493 4.470 0.001 0.000 0.228 237 S C 2.297 176.854 174.600 -0.072 0.000 1.005 237 S CA 0.639 58.814 58.200 -0.043 0.000 0.942 237 S CB -0.370 62.814 63.200 -0.027 0.000 0.776 237 S HN 0.324 nan 8.310 nan 0.000 0.514 238 S N 1.913 117.524 115.700 -0.148 0.000 2.345 238 S HA 0.059 4.529 4.470 0.001 0.000 0.220 238 S C 1.788 176.301 174.600 -0.146 0.000 1.031 238 S CA 0.962 59.067 58.200 -0.159 0.000 0.996 238 S CB -0.382 62.578 63.200 -0.400 0.000 0.882 238 S HN 0.358 nan 8.310 nan 0.000 0.445 239 I N 2.003 122.436 120.570 -0.227 0.000 2.335 239 I HA -0.146 4.024 4.170 0.001 0.000 0.251 239 I C 2.310 178.332 176.117 -0.159 0.000 1.129 239 I CA 1.291 62.473 61.300 -0.196 0.000 1.402 239 I CB -1.373 36.520 38.000 -0.178 0.000 1.069 239 I HN 0.402 nan 8.210 nan 0.000 0.424 240 E N 0.447 120.606 120.200 -0.068 0.000 2.038 240 E HA -0.255 4.096 4.350 0.001 0.000 0.195 240 E C 2.239 178.816 176.600 -0.037 0.000 1.000 240 E CA 1.192 57.587 56.400 -0.008 0.000 0.803 240 E CB -0.104 29.613 29.700 0.029 0.000 0.750 240 E HN 0.215 nan 8.360 nan 0.000 0.448 241 K N 1.177 121.559 120.400 -0.030 0.000 2.147 241 K HA -0.167 4.153 4.320 0.001 0.000 0.205 241 K C 2.153 178.736 176.600 -0.029 0.000 1.049 241 K CA 0.747 57.025 56.287 -0.015 0.000 0.936 241 K CB -0.270 32.231 32.500 0.002 0.000 0.722 241 K HN 0.104 nan 8.250 nan 0.000 0.446 242 L N 1.098 122.293 121.223 -0.047 0.000 2.027 242 L HA -0.108 4.232 4.340 0.001 0.000 0.206 242 L C 2.288 179.089 176.870 -0.116 0.000 1.074 242 L CA 1.496 56.302 54.840 -0.058 0.000 0.745 242 L CB -0.501 41.543 42.059 -0.024 0.000 0.898 242 L HN 0.090 nan 8.230 nan 0.000 0.433 243 M N -0.760 118.709 119.600 -0.218 0.000 2.159 243 M HA -0.204 4.276 4.480 0.001 0.000 0.263 243 M C 2.222 178.467 176.300 -0.092 0.000 1.063 243 M CA 1.417 56.555 55.300 -0.271 0.000 1.110 243 M CB -1.301 30.894 32.600 -0.675 0.000 1.374 243 M HN 0.389 nan 8.290 nan 0.000 0.411 244 E N 0.023 120.191 120.200 -0.052 0.000 2.118 244 E HA -0.140 4.210 4.350 0.001 0.000 0.195 244 E C 1.885 178.483 176.600 -0.003 0.000 0.992 244 E CA 1.519 57.919 56.400 -0.001 0.000 0.804 244 E CB 0.098 29.802 29.700 0.006 0.000 0.741 244 E HN 0.478 nan 8.360 nan 0.000 0.458 245 A N 0.017 122.827 122.820 -0.015 0.000 2.021 245 A HA 0.037 4.357 4.320 0.001 0.000 0.216 245 A C 1.978 179.563 177.584 0.003 0.000 1.163 245 A CA 0.298 52.332 52.037 -0.005 0.000 0.676 245 A CB -0.209 18.786 19.000 -0.009 0.000 0.818 245 A HN 0.242 nan 8.150 nan 0.000 0.453 246 L N -1.277 119.945 121.223 -0.002 0.000 2.376 246 L HA 0.084 4.425 4.340 0.001 0.000 0.219 246 L C 1.985 178.879 176.870 0.040 0.000 1.133 246 L CA 0.822 55.681 54.840 0.033 0.000 0.816 246 L CB -0.270 41.819 42.059 0.048 0.000 0.933 246 L HN 0.572 nan 8.230 nan 0.000 0.449 247 G N -0.571 108.245 108.800 0.027 0.000 2.241 247 G HA2 -0.289 3.671 3.960 0.001 0.000 0.244 247 G HA3 -0.289 3.671 3.960 0.001 0.000 0.244 247 G C 0.518 175.446 174.900 0.046 0.000 0.998 247 G CA -0.050 45.070 45.100 0.033 0.000 0.621 247 G HN 0.540 nan 8.290 nan 0.000 0.519 248 A N 0.281 123.131 122.820 0.050 0.000 2.520 248 A HA 0.561 4.882 4.320 0.001 0.000 0.235 248 A C 0.529 178.198 177.584 0.143 0.000 1.065 248 A CA 1.104 53.191 52.037 0.083 0.000 0.764 248 A CB 0.267 19.302 19.000 0.059 0.000 1.002 248 A HN 0.520 nan 8.150 nan 0.000 0.502 249 K N 0.392 120.899 120.400 0.179 0.000 2.385 249 K HA 0.374 4.694 4.320 0.001 0.000 0.248 249 K C -0.537 176.169 176.600 0.176 0.000 0.955 249 K CA -0.859 55.540 56.287 0.188 0.000 0.816 249 K CB 2.197 34.741 32.500 0.074 0.000 1.250 249 K HN 0.745 nan 8.250 nan 0.000 0.434 250 K N 2.099 122.479 120.400 -0.034 0.000 2.326 250 K HA 0.089 4.410 4.320 0.001 0.000 0.275 250 K C 0.376 176.855 176.600 -0.202 0.000 1.018 250 K CA 0.031 56.079 56.287 -0.398 0.000 0.962 250 K CB 1.020 33.114 32.500 -0.675 0.000 0.953 250 K HN 0.516 nan 8.250 nan 0.000 0.475 251 R N 3.060 123.448 120.500 -0.186 0.000 1.741 251 R HA 0.251 4.592 4.340 0.001 0.000 0.135 251 R C 1.082 177.246 176.300 -0.226 0.000 2.034 251 R CA 0.079 56.097 56.100 -0.136 0.000 1.732 251 R CB -0.270 29.987 30.300 -0.071 0.000 1.201 251 R HN 0.704 nan 8.270 nan 0.000 0.485 252 L N -0.519 120.525 121.223 -0.298 0.000 3.013 252 L HA 0.331 4.671 4.340 0.001 0.000 0.181 252 L C 0.084 176.654 176.870 -0.501 0.000 1.369 252 L CA -0.450 54.050 54.840 -0.567 0.000 1.743 252 L CB -0.380 41.048 42.059 -1.050 0.000 1.790 252 L HN 0.123 nan 8.230 nan 0.000 0.899 253 F N 0.971 120.886 119.950 -0.057 0.000 2.471 253 F HA 0.289 4.816 4.527 0.001 0.000 0.353 253 F C 0.021 175.773 175.800 -0.080 0.000 1.113 253 F CA -0.835 57.133 58.000 -0.053 0.000 1.262 253 F CB -0.331 38.673 39.000 0.007 0.000 1.146 253 F HN 0.233 nan 8.300 nan 0.000 0.578 254 D N -0.789 119.601 120.400 -0.016 0.000 10.579 254 D HA -0.234 4.406 4.640 0.001 0.000 0.361 254 D C -1.409 174.789 176.300 -0.170 0.000 3.052 254 D CA 0.153 54.103 54.000 -0.084 0.000 2.480 254 D CB -0.561 40.282 40.800 0.072 0.000 1.162 254 D HN 0.553 nan 8.370 nan 0.000 0.997 255 Y N -0.966 119.281 120.300 -0.088 0.000 2.446 255 Y HA 0.580 5.130 4.550 0.001 0.000 0.338 255 Y C 0.921 176.822 175.900 0.002 0.000 1.055 255 Y CA -0.726 57.345 58.100 -0.047 0.000 1.101 255 Y CB 1.888 40.311 38.460 -0.062 0.000 1.221 255 Y HN 0.401 nan 8.280 nan 0.000 0.460 256 V N 0.195 120.221 119.914 0.188 0.000 3.156 256 V HA 0.912 5.033 4.120 0.001 0.000 0.310 256 V C -1.624 174.537 176.094 0.112 0.000 1.234 256 V CA -0.794 61.585 62.300 0.132 0.000 1.065 256 V CB 1.726 33.602 31.823 0.089 0.000 1.088 256 V HN 0.593 nan 8.190 nan 0.000 0.451 257 V N 0.571 120.533 119.914 0.081 0.000 3.182 257 V HA 0.630 4.750 4.120 0.001 0.000 0.308 257 V C -1.134 174.976 176.094 0.026 0.000 1.240 257 V CA -0.759 61.573 62.300 0.054 0.000 1.063 257 V CB 2.704 34.562 31.823 0.059 0.000 1.076 257 V HN 1.239 nan 8.190 nan 0.000 0.446 258 K N 0.980 121.377 120.400 -0.005 0.000 2.185 258 K HA 0.407 4.727 4.320 0.001 0.000 0.269 258 K C 0.722 177.282 176.600 -0.066 0.000 0.987 258 K CA -0.410 55.861 56.287 -0.028 0.000 0.865 258 K CB 1.108 33.584 32.500 -0.040 0.000 1.090 258 K HN 0.600 nan 8.250 nan 0.000 0.450 259 c N 2.457 121.024 118.600 -0.056 0.000 2.353 259 c HA -0.278 4.293 4.570 0.001 0.000 0.272 259 c C 2.268 176.237 174.090 -0.202 0.000 1.165 259 c CA 1.960 58.248 56.329 -0.069 0.000 1.786 259 c CB -1.781 40.713 42.510 -0.026 0.000 2.071 259 c HN 1.184 nan 8.230 nan 0.000 0.451 260 N N 0.640 119.106 118.700 -0.390 0.000 2.585 260 N HA -0.181 4.559 4.740 0.001 0.000 0.188 260 N C 1.393 176.449 175.510 -0.757 0.000 1.102 260 N CA 1.250 53.696 53.050 -1.007 0.000 0.920 260 N CB -0.323 37.593 38.487 -0.953 0.000 0.963 260 N HN 0.771 nan 8.380 nan 0.000 0.447 261 E N -0.658 119.353 120.200 -0.314 0.000 2.526 261 E HA 0.114 4.464 4.350 0.001 0.000 0.208 261 E C 1.702 178.265 176.600 -0.062 0.000 0.997 261 E CA -0.114 56.195 56.400 -0.151 0.000 0.961 261 E CB 0.052 29.689 29.700 -0.105 0.000 1.030 261 E HN 0.495 nan 8.360 nan 0.000 0.483 262 G N 1.979 110.745 108.800 -0.056 0.000 2.422 262 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 262 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 262 G C -0.775 174.120 174.900 -0.008 0.000 1.146 262 G CA 0.368 45.452 45.100 -0.027 0.000 0.769 262 G HN 0.277 nan 8.290 nan 0.000 0.547 263 P HA -0.106 nan 4.420 nan 0.000 0.217 263 P C 1.998 179.326 177.300 0.046 0.000 1.148 263 P CA 1.556 64.701 63.100 0.076 0.000 0.834 263 P CB -0.096 31.715 31.700 0.186 0.000 0.783 264 T N -0.792 113.787 114.554 0.042 0.000 2.821 264 T HA -0.025 4.325 4.350 0.001 0.000 0.267 264 T C 0.773 175.493 174.700 0.032 0.000 1.046 264 T CA 0.411 62.532 62.100 0.034 0.000 1.139 264 T CB -0.743 68.141 68.868 0.026 0.000 0.871 264 T HN -0.028 nan 8.240 nan 0.000 0.454 265 L N 3.339 124.580 121.223 0.031 0.000 2.514 265 L HA 0.150 4.490 4.340 0.001 0.000 0.280 265 L C -1.451 175.479 176.870 0.101 0.000 1.223 265 L CA -1.350 53.532 54.840 0.069 0.000 0.864 265 L CB -0.226 41.883 42.059 0.083 0.000 1.118 265 L HN 0.142 nan 8.230 nan 0.000 0.494 266 P HA 0.090 nan 4.420 nan 0.000 0.275 266 P C -1.176 176.233 177.300 0.182 0.000 1.270 266 P CA -0.440 62.727 63.100 0.112 0.000 0.791 266 P CB 0.634 32.378 31.700 0.074 0.000 1.089 267 D N -0.522 119.956 120.400 0.129 0.000 2.277 267 D HA 0.415 5.056 4.640 0.001 0.000 0.250 267 D C 0.178 176.536 176.300 0.097 0.000 1.032 267 D CA -0.169 53.934 54.000 0.170 0.000 0.947 267 D CB 0.576 41.445 40.800 0.115 0.000 1.159 267 D HN 0.131 nan 8.370 nan 0.000 0.460 268 I N 0.243 120.872 120.570 0.097 0.000 2.607 268 I HA 0.379 4.550 4.170 0.001 0.000 0.305 268 I C 0.046 176.183 176.117 0.033 0.000 0.995 268 I CA -0.639 60.636 61.300 -0.042 0.000 1.148 268 I CB 1.300 39.244 38.000 -0.093 0.000 1.323 268 I HN 0.120 nan 8.210 nan 0.000 0.461 269 S N 4.464 120.082 115.700 -0.136 0.000 2.677 269 S HA 0.570 5.040 4.470 0.001 0.000 0.283 269 S C -0.955 173.508 174.600 -0.228 0.000 1.159 269 S CA -0.400 57.788 58.200 -0.020 0.000 1.001 269 S CB 1.082 64.259 63.200 -0.038 0.000 1.032 269 S HN 0.248 nan 8.310 nan 0.000 0.487 270 F N 2.467 122.450 119.950 0.056 0.000 2.308 270 F HA 0.276 4.804 4.527 0.001 0.000 0.370 270 F C 0.829 176.695 175.800 0.112 0.000 1.100 270 F CA -0.665 57.341 58.000 0.010 0.000 1.108 270 F CB 0.422 39.410 39.000 -0.019 0.000 1.293 270 F HN 0.687 nan 8.300 nan 0.000 0.478 271 H N 4.525 123.619 119.070 0.040 0.000 3.291 271 H HA 0.280 4.836 4.556 0.001 0.000 0.256 271 H C -0.938 174.463 175.328 0.121 0.000 1.315 271 H CA -0.672 55.410 56.048 0.056 0.000 1.521 271 H CB 0.225 29.977 29.762 -0.017 0.000 1.621 271 H HN 0.305 nan 8.280 nan 0.000 0.498 272 L N 4.182 125.710 121.223 0.508 0.000 2.282 272 L HA 0.251 4.591 4.340 0.001 0.000 0.288 272 L C 0.933 178.099 176.870 0.493 0.000 1.033 272 L CA -0.188 54.895 54.840 0.406 0.000 0.807 272 L CB 1.074 43.334 42.059 0.336 0.000 1.209 272 L HN 0.852 nan 8.230 nan 0.000 0.423 273 G N 2.863 111.848 108.800 0.308 0.000 2.167 273 G HA2 0.080 4.040 3.960 0.001 0.000 0.233 273 G HA3 0.080 4.040 3.960 0.001 0.000 0.233 273 G C 1.139 176.281 174.900 0.402 0.000 0.493 273 G CA 1.234 46.500 45.100 0.278 0.000 1.034 273 G HN 1.434 nan 8.290 nan 0.000 0.410 274 G N 1.480 110.516 108.800 0.392 0.000 3.909 274 G HA2 -0.328 3.632 3.960 0.001 0.000 0.218 274 G HA3 -0.328 3.632 3.960 0.001 0.000 0.218 274 G C 0.983 175.966 174.900 0.139 0.000 1.404 274 G CA 1.066 46.360 45.100 0.323 0.000 0.905 274 G HN 0.888 nan 8.290 nan 0.000 0.589 275 K N 1.626 122.043 120.400 0.029 0.000 2.273 275 K HA 0.637 4.958 4.320 0.001 0.000 0.240 275 K C 0.146 176.491 176.600 -0.424 0.000 1.056 275 K CA -0.027 56.073 56.287 -0.311 0.000 0.910 275 K CB 0.374 32.573 32.500 -0.502 0.000 1.196 275 K HN 0.595 nan 8.250 nan 0.000 0.509 276 E N 0.430 120.246 120.200 -0.639 0.000 2.274 276 E HA 0.189 4.539 4.350 0.001 0.000 0.269 276 E C -1.409 174.822 176.600 -0.615 0.000 0.891 276 E CA -0.343 55.763 56.400 -0.490 0.000 0.784 276 E CB 1.105 30.585 29.700 -0.367 0.000 1.225 276 E HN 0.299 nan 8.360 nan 0.000 0.412 277 Y N 1.638 121.916 120.300 -0.037 0.000 2.454 277 Y HA 0.235 4.785 4.550 0.001 0.000 0.345 277 Y C 0.513 176.555 175.900 0.237 0.000 0.970 277 Y CA -0.184 57.861 58.100 -0.092 0.000 1.204 277 Y CB 1.414 39.692 38.460 -0.304 0.000 1.122 277 Y HN 0.266 nan 8.280 nan 0.000 0.514 278 T N 5.348 120.094 114.554 0.320 0.000 2.902 278 T HA 0.611 4.961 4.350 0.001 0.000 0.283 278 T C -0.499 174.378 174.700 0.294 0.000 1.009 278 T CA -0.652 61.610 62.100 0.269 0.000 1.051 278 T CB 0.579 69.522 68.868 0.125 0.000 0.999 278 T HN 0.372 nan 8.240 nan 0.000 0.474 279 L N 3.294 124.694 121.223 0.294 0.000 2.381 279 L HA 0.488 4.828 4.340 0.001 0.000 0.274 279 L C 0.743 177.786 176.870 0.289 0.000 0.988 279 L CA -1.006 53.990 54.840 0.260 0.000 0.824 279 L CB 2.138 44.407 42.059 0.350 0.000 1.263 279 L HN 0.733 nan 8.230 nan 0.000 0.410 280 T N -2.190 112.473 114.554 0.181 0.000 2.862 280 T HA 0.184 4.535 4.350 0.001 0.000 0.276 280 T C 1.333 176.013 174.700 -0.033 0.000 0.974 280 T CA -0.174 62.001 62.100 0.126 0.000 0.966 280 T CB 1.423 70.310 68.868 0.032 0.000 1.072 280 T HN 0.665 nan 8.240 nan 0.000 0.538 281 S N 1.059 116.604 115.700 -0.259 0.000 2.372 281 S HA -0.247 4.223 4.470 0.001 0.000 0.227 281 S C 2.429 176.692 174.600 -0.562 0.000 1.044 281 S CA 1.110 58.863 58.200 -0.745 0.000 1.050 281 S CB -1.484 61.506 63.200 -0.349 0.000 0.901 281 S HN 1.038 nan 8.310 nan 0.000 0.447 282 A N 2.691 125.365 122.820 -0.242 0.000 1.927 282 A HA -0.225 4.095 4.320 0.001 0.000 0.220 282 A C 1.939 179.461 177.584 -0.103 0.000 1.185 282 A CA 1.970 53.931 52.037 -0.127 0.000 0.639 282 A CB -0.881 18.082 19.000 -0.062 0.000 0.820 282 A HN 0.609 nan 8.150 nan 0.000 0.451 283 D N -2.110 118.246 120.400 -0.072 0.000 2.323 283 D HA -0.012 4.629 4.640 0.001 0.000 0.209 283 D C 1.155 177.484 176.300 0.049 0.000 0.973 283 D CA 1.420 55.420 54.000 -0.000 0.000 0.874 283 D CB -0.076 40.740 40.800 0.027 0.000 0.930 283 D HN 0.874 nan 8.370 nan 0.000 0.521 284 Y N -1.399 118.877 120.300 -0.041 0.000 2.527 284 Y HA 0.442 4.992 4.550 0.001 0.000 0.247 284 Y C 0.025 175.831 175.900 -0.156 0.000 1.138 284 Y CA -0.582 57.462 58.100 -0.093 0.000 1.228 284 Y CB 0.157 38.617 38.460 -0.001 0.000 1.252 284 Y HN -0.365 nan 8.280 nan 0.000 0.531 285 V N 2.225 121.965 119.914 -0.291 0.000 2.483 285 V HA 0.226 4.346 4.120 0.001 0.000 0.295 285 V C -0.512 175.557 176.094 -0.043 0.000 1.035 285 V CA -0.701 61.507 62.300 -0.154 0.000 0.896 285 V CB 1.440 33.141 31.823 -0.203 0.000 0.986 285 V HN 0.259 nan 8.190 nan 0.000 0.447 286 F N 3.883 123.870 119.950 0.061 0.000 2.566 286 F HA 0.207 4.735 4.527 0.001 0.000 0.349 286 F C 1.173 176.994 175.800 0.035 0.000 1.245 286 F CA -0.286 57.749 58.000 0.058 0.000 1.169 286 F CB 0.439 39.489 39.000 0.082 0.000 1.470 286 F HN 0.469 nan 8.300 nan 0.000 0.634 287 Q N 3.895 123.829 119.800 0.224 0.000 3.027 287 Q HA 0.051 4.391 4.340 0.001 0.000 0.260 287 Q C -0.327 175.733 176.000 0.101 0.000 1.379 287 Q CA 0.056 55.936 55.803 0.128 0.000 1.038 287 Q CB 0.086 28.875 28.738 0.085 0.000 1.578 287 Q HN 0.668 nan 8.270 nan 0.000 0.571 288 E N 1.597 121.848 120.200 0.086 0.000 1.892 288 E HA 0.183 4.533 4.350 0.001 0.000 0.271 288 E C -0.066 176.567 176.600 0.056 0.000 1.146 288 E CA -0.266 56.165 56.400 0.051 0.000 1.096 288 E CB 0.004 29.719 29.700 0.025 0.000 1.155 288 E HN 0.605 nan 8.360 nan 0.000 0.458 289 S N 0.858 116.600 115.700 0.071 0.000 3.921 289 S HA -0.228 4.242 4.470 0.001 0.000 0.689 289 S C -0.585 174.101 174.600 0.144 0.000 0.953 289 S CA -0.438 57.819 58.200 0.096 0.000 1.103 289 S CB -0.717 62.529 63.200 0.077 0.000 0.507 289 S HN 0.617 nan 8.310 nan 0.000 0.639 290 Y N 1.285 121.591 120.300 0.010 0.000 2.708 290 Y HA 0.589 5.140 4.550 0.001 0.000 0.287 290 Y C 0.786 176.692 175.900 0.010 0.000 1.145 290 Y CA 0.188 58.293 58.100 0.008 0.000 1.249 290 Y CB 0.135 38.597 38.460 0.004 0.000 1.152 290 Y HN 0.954 nan 8.280 nan 0.000 0.532 291 S N 0.187 115.914 115.700 0.045 0.000 2.510 291 S HA 0.052 4.523 4.470 0.001 0.000 0.279 291 S C 1.282 175.833 174.600 -0.082 0.000 1.284 291 S CA 0.372 58.577 58.200 0.008 0.000 1.059 291 S CB 0.721 63.933 63.200 0.021 0.000 0.901 291 S HN 0.666 nan 8.310 nan 0.000 0.491 292 S N 4.911 120.555 115.700 -0.093 0.000 2.387 292 S HA -0.154 4.317 4.470 0.001 0.000 0.230 292 S C 1.380 175.945 174.600 -0.060 0.000 1.035 292 S CA 1.452 59.589 58.200 -0.106 0.000 1.014 292 S CB -0.213 62.953 63.200 -0.058 0.000 0.836 292 S HN 0.764 nan 8.310 nan 0.000 0.466 293 K N 0.812 121.194 120.400 -0.030 0.000 2.505 293 K HA 0.153 4.473 4.320 0.001 0.000 0.192 293 K C 0.141 176.733 176.600 -0.012 0.000 1.025 293 K CA 0.523 56.801 56.287 -0.015 0.000 1.086 293 K CB 0.198 32.696 32.500 -0.002 0.000 0.840 293 K HN 0.286 nan 8.250 nan 0.000 0.514 294 K N 0.397 120.786 120.400 -0.018 0.000 2.443 294 K HA 0.335 4.656 4.320 0.001 0.000 0.251 294 K C -1.161 175.437 176.600 -0.003 0.000 0.972 294 K CA -1.145 55.140 56.287 -0.004 0.000 0.833 294 K CB 1.836 34.339 32.500 0.006 0.000 1.317 294 K HN -0.216 nan 8.250 nan 0.000 0.441 295 L N 1.221 122.452 121.223 0.013 0.000 2.312 295 L HA 0.320 4.660 4.340 0.001 0.000 0.281 295 L C -0.713 176.185 176.870 0.047 0.000 1.070 295 L CA -0.214 54.641 54.840 0.025 0.000 0.805 295 L CB 1.153 43.229 42.059 0.029 0.000 1.174 295 L HN 0.679 nan 8.230 nan 0.000 0.434 296 c N 1.602 120.238 118.600 0.060 0.000 2.364 296 c HA 0.577 5.147 4.570 0.001 0.000 0.324 296 c C 0.353 174.521 174.090 0.130 0.000 1.234 296 c CA -0.916 55.470 56.329 0.094 0.000 1.417 296 c CB 1.167 43.724 42.510 0.079 0.000 2.101 296 c HN 0.924 nan 8.230 nan 0.000 0.466 297 T N 2.691 117.359 114.554 0.191 0.000 2.898 297 T HA 0.483 4.834 4.350 0.001 0.000 0.301 297 T C -0.100 174.737 174.700 0.228 0.000 1.049 297 T CA -0.377 61.864 62.100 0.235 0.000 1.095 297 T CB 0.506 69.561 68.868 0.312 0.000 0.976 297 T HN 0.488 nan 8.240 nan 0.000 0.539 298 L N 1.208 122.535 121.223 0.173 0.000 2.375 298 L HA 0.581 4.921 4.340 0.001 0.000 0.268 298 L C 1.100 177.984 176.870 0.024 0.000 1.058 298 L CA -1.249 53.654 54.840 0.106 0.000 0.803 298 L CB 1.324 43.460 42.059 0.128 0.000 1.212 298 L HN 0.921 nan 8.230 nan 0.000 0.451 299 A N 2.838 125.582 122.820 -0.125 0.000 2.507 299 A HA 0.448 4.768 4.320 0.001 0.000 0.270 299 A C 0.265 177.880 177.584 0.051 0.000 1.318 299 A CA -0.091 51.833 52.037 -0.188 0.000 0.924 299 A CB -0.362 18.339 19.000 -0.498 0.000 1.061 299 A HN 0.527 nan 8.150 nan 0.000 0.516 300 I N -0.004 120.612 120.570 0.077 0.000 2.433 300 I HA 0.416 4.586 4.170 0.001 0.000 0.292 300 I C -0.466 175.740 176.117 0.149 0.000 1.001 300 I CA -0.438 60.943 61.300 0.135 0.000 1.119 300 I CB 1.513 39.546 38.000 0.055 0.000 1.289 300 I HN 0.252 nan 8.210 nan 0.000 0.438 301 H N 3.103 122.175 119.070 0.004 0.000 2.961 301 H HA 0.564 5.120 4.556 0.001 0.000 0.371 301 H C -0.795 174.565 175.328 0.055 0.000 1.190 301 H CA -0.844 55.211 56.048 0.011 0.000 1.138 301 H CB 2.554 32.345 29.762 0.048 0.000 1.816 301 H HN 0.703 nan 8.280 nan 0.000 0.551 302 A N 2.627 125.518 122.820 0.118 0.000 2.340 302 A HA 0.573 4.893 4.320 0.001 0.000 0.268 302 A C -0.315 177.340 177.584 0.118 0.000 1.100 302 A CA -0.188 51.885 52.037 0.059 0.000 0.803 302 A CB 0.541 19.565 19.000 0.040 0.000 1.043 302 A HN 0.674 nan 8.150 nan 0.000 0.488 303 M N 2.205 121.847 119.600 0.071 0.000 2.331 303 M HA 0.149 4.629 4.480 0.001 0.000 0.249 303 M C -2.053 174.277 176.300 0.050 0.000 1.010 303 M CA -0.362 54.996 55.300 0.096 0.000 0.939 303 M CB 1.634 34.318 32.600 0.140 0.000 2.126 303 M HN 0.746 nan 8.290 nan 0.000 0.472 304 D N 5.701 126.131 120.400 0.048 0.000 2.365 304 D HA 0.290 4.930 4.640 0.001 0.000 0.237 304 D C -0.218 176.112 176.300 0.051 0.000 1.190 304 D CA -0.063 53.956 54.000 0.032 0.000 0.867 304 D CB 1.197 42.014 40.800 0.028 0.000 1.050 304 D HN 0.387 nan 8.370 nan 0.000 0.491 305 I N 4.006 124.607 120.570 0.052 0.000 2.396 305 I HA 0.276 4.447 4.170 0.001 0.000 0.292 305 I C -2.214 173.937 176.117 0.057 0.000 0.999 305 I CA -2.526 58.815 61.300 0.068 0.000 1.310 305 I CB 0.773 38.822 38.000 0.081 0.000 1.404 305 I HN -0.002 nan 8.210 nan 0.000 0.496 306 P HA 0.439 nan 4.420 nan 0.000 0.289 306 P C -2.648 174.679 177.300 0.044 0.000 1.293 306 P CA -1.869 61.258 63.100 0.046 0.000 0.897 306 P CB 0.844 32.571 31.700 0.045 0.000 1.166 307 P HA 0.243 nan 4.420 nan 0.000 0.206 307 P C -1.896 175.422 177.300 0.031 0.000 1.854 307 P CA -1.292 61.829 63.100 0.035 0.000 0.969 307 P CB -0.318 31.400 31.700 0.030 0.000 1.843 308 P HA -0.083 nan 4.420 nan 0.000 0.209 308 P C 1.377 178.703 177.300 0.042 0.000 1.201 308 P CA 1.565 64.684 63.100 0.032 0.000 0.911 308 P CB -0.678 31.039 31.700 0.029 0.000 0.758 309 T N -2.126 112.459 114.554 0.053 0.000 2.812 309 T HA 0.099 4.449 4.350 0.001 0.000 0.264 309 T C 1.509 176.252 174.700 0.071 0.000 1.042 309 T CA 0.768 62.908 62.100 0.067 0.000 1.140 309 T CB -1.373 67.542 68.868 0.079 0.000 0.870 309 T HN 0.249 nan 8.240 nan 0.000 0.445 310 G N 3.139 111.978 108.800 0.065 0.000 2.651 310 G HA2 0.493 4.453 3.960 0.001 0.000 0.260 310 G HA3 0.493 4.453 3.960 0.001 0.000 0.260 310 G C -2.688 172.245 174.900 0.054 0.000 1.216 310 G CA -1.289 43.849 45.100 0.062 0.000 0.913 310 G HN 0.312 nan 8.290 nan 0.000 0.535 311 P HA 0.367 nan 4.420 nan 0.000 0.300 311 P C -0.751 176.587 177.300 0.064 0.000 1.326 311 P CA -0.174 62.953 63.100 0.045 0.000 0.844 311 P CB 2.059 33.775 31.700 0.026 0.000 0.992 312 T N 2.359 116.956 114.554 0.072 0.000 2.843 312 T HA 0.513 4.863 4.350 0.001 0.000 0.302 312 T C -1.633 173.161 174.700 0.157 0.000 1.232 312 T CA -0.480 61.703 62.100 0.138 0.000 1.009 312 T CB 0.571 69.525 68.868 0.143 0.000 1.254 312 T HN 0.163 nan 8.240 nan 0.000 0.504 313 W N 1.764 123.098 121.300 0.056 0.000 2.313 313 W HA 0.689 5.349 4.660 0.001 0.000 0.328 313 W C 0.153 176.696 176.519 0.039 0.000 1.197 313 W CA -0.152 57.229 57.345 0.060 0.000 1.235 313 W CB 1.149 30.653 29.460 0.074 0.000 1.158 313 W HN 0.826 nan 8.180 nan 0.000 0.578 314 A N 3.825 126.822 122.820 0.294 0.000 2.393 314 A HA 0.751 5.072 4.320 0.001 0.000 0.306 314 A C -1.558 176.076 177.584 0.083 0.000 1.050 314 A CA -0.820 51.310 52.037 0.154 0.000 0.724 314 A CB 0.885 19.963 19.000 0.131 0.000 1.248 314 A HN 0.610 nan 8.150 nan 0.000 0.424 315 L N 3.416 124.611 121.223 -0.045 0.000 2.283 315 L HA 0.580 4.920 4.340 0.001 0.000 0.281 315 L C 0.805 177.644 176.870 -0.051 0.000 1.033 315 L CA -0.366 54.367 54.840 -0.178 0.000 0.848 315 L CB 1.007 42.727 42.059 -0.564 0.000 1.226 315 L HN 0.868 nan 8.230 nan 0.000 0.429 316 G N 0.924 109.737 108.800 0.022 0.000 2.795 316 G HA2 0.527 4.487 3.960 0.001 0.000 0.267 316 G HA3 0.527 4.487 3.960 0.001 0.000 0.267 316 G C 0.921 175.878 174.900 0.094 0.000 1.362 316 G CA 0.133 45.261 45.100 0.047 0.000 1.048 316 G HN 0.581 nan 8.290 nan 0.000 0.547 317 A N -0.728 122.171 122.820 0.131 0.000 1.916 317 A HA -0.257 4.063 4.320 0.001 0.000 0.224 317 A C 2.465 180.151 177.584 0.168 0.000 1.366 317 A CA 3.592 55.746 52.037 0.195 0.000 0.692 317 A CB -1.752 17.372 19.000 0.206 0.000 0.841 317 A HN 0.783 nan 8.150 nan 0.000 0.480 318 T N -1.513 113.150 114.554 0.182 0.000 2.684 318 T HA -0.264 4.086 4.350 0.001 0.000 0.267 318 T C 1.583 176.365 174.700 0.137 0.000 1.032 318 T CA 1.894 64.092 62.100 0.164 0.000 1.155 318 T CB -0.472 68.510 68.868 0.191 0.000 0.857 318 T HN 0.488 nan 8.240 nan 0.000 0.457 319 F N 0.743 120.669 119.950 -0.040 0.000 2.118 319 F HA 0.137 4.664 4.527 0.001 0.000 0.293 319 F C 2.073 177.856 175.800 -0.028 0.000 1.102 319 F CA 0.897 58.855 58.000 -0.070 0.000 1.247 319 F CB -0.082 38.808 39.000 -0.183 0.000 1.017 319 F HN 0.034 nan 8.300 nan 0.000 0.475 320 I N 0.022 120.645 120.570 0.088 0.000 2.756 320 I HA -0.234 3.936 4.170 0.001 0.000 0.262 320 I C 2.069 178.139 176.117 -0.077 0.000 1.225 320 I CA 0.910 62.181 61.300 -0.049 0.000 1.472 320 I CB -0.425 37.428 38.000 -0.246 0.000 1.094 320 I HN 0.120 nan 8.210 nan 0.000 0.454 321 R N 0.674 121.151 120.500 -0.038 0.000 2.115 321 R HA -0.161 4.179 4.340 0.001 0.000 0.230 321 R C 2.190 178.433 176.300 -0.094 0.000 1.111 321 R CA 1.019 57.103 56.100 -0.026 0.000 0.976 321 R CB -0.117 30.205 30.300 0.038 0.000 0.870 321 R HN 0.139 nan 8.270 nan 0.000 0.445 322 K N -0.007 120.234 120.400 -0.265 0.000 2.168 322 K HA 0.073 4.394 4.320 0.001 0.000 0.201 322 K C -0.326 175.808 176.600 -0.776 0.000 1.049 322 K CA 0.780 56.726 56.287 -0.568 0.000 0.974 322 K CB 0.423 32.399 32.500 -0.873 0.000 0.792 322 K HN -0.109 nan 8.250 nan 0.000 0.463 323 F N 1.008 120.827 119.950 -0.219 0.000 2.402 323 F HA 0.244 4.771 4.527 0.001 0.000 0.355 323 F C -0.516 175.327 175.800 0.072 0.000 1.123 323 F CA -1.446 56.480 58.000 -0.124 0.000 1.021 323 F CB 0.850 39.616 39.000 -0.390 0.000 1.160 323 F HN -0.108 nan 8.300 nan 0.000 0.451 324 Y N 3.278 123.697 120.300 0.199 0.000 2.729 324 Y HA 0.098 4.649 4.550 0.001 0.000 0.331 324 Y C 0.319 176.332 175.900 0.189 0.000 1.208 324 Y CA 0.277 58.484 58.100 0.178 0.000 1.521 324 Y CB 0.198 38.722 38.460 0.108 0.000 1.233 324 Y HN 0.532 nan 8.280 nan 0.000 0.539 325 T N 7.100 121.676 114.554 0.038 0.000 2.867 325 T HA 0.256 4.606 4.350 0.001 0.000 0.282 325 T C -0.892 173.602 174.700 -0.344 0.000 1.000 325 T CA -0.784 61.251 62.100 -0.107 0.000 1.042 325 T CB 1.030 69.754 68.868 -0.239 0.000 0.973 325 T HN 0.695 nan 8.240 nan 0.000 0.465 326 E N 1.957 121.783 120.200 -0.624 0.000 2.222 326 E HA 0.450 4.801 4.350 0.001 0.000 0.267 326 E C -1.554 174.436 176.600 -1.016 0.000 0.884 326 E CA -0.746 55.273 56.400 -0.636 0.000 0.764 326 E CB 0.918 30.211 29.700 -0.677 0.000 1.169 326 E HN 0.453 nan 8.360 nan 0.000 0.413 327 F N 3.092 122.497 119.950 -0.908 0.000 2.325 327 F HA 0.195 4.723 4.527 0.001 0.000 0.369 327 F C 0.072 175.350 175.800 -0.871 0.000 1.095 327 F CA -0.871 56.399 58.000 -1.216 0.000 1.082 327 F CB 1.182 38.892 39.000 -2.149 0.000 1.289 327 F HN 0.372 nan 8.300 nan 0.000 0.462 328 D N 3.719 123.934 120.400 -0.309 0.000 2.483 328 D HA 0.122 4.762 4.640 0.001 0.000 0.220 328 D C 1.425 177.811 176.300 0.143 0.000 1.173 328 D CA 0.134 54.057 54.000 -0.127 0.000 0.964 328 D CB 0.448 41.110 40.800 -0.230 0.000 1.046 328 D HN 0.379 nan 8.370 nan 0.000 0.517 329 R N 2.309 122.936 120.500 0.212 0.000 2.073 329 R HA -0.145 4.195 4.340 0.001 0.000 0.234 329 R C 1.916 178.372 176.300 0.259 0.000 1.134 329 R CA 1.213 57.560 56.100 0.413 0.000 0.952 329 R CB -0.119 30.488 30.300 0.512 0.000 0.850 329 R HN 0.492 nan 8.270 nan 0.000 0.433 330 R N 0.078 120.677 120.500 0.165 0.000 2.285 330 R HA 0.021 4.361 4.340 0.001 0.000 0.213 330 R C 0.895 177.213 176.300 0.030 0.000 1.068 330 R CA 1.360 57.516 56.100 0.093 0.000 1.004 330 R CB -0.088 30.250 30.300 0.063 0.000 0.873 330 R HN 0.099 nan 8.270 nan 0.000 0.467 331 N N 0.315 119.017 118.700 0.003 0.000 2.170 331 N HA 0.035 4.776 4.740 0.001 0.000 0.222 331 N C -0.783 174.718 175.510 -0.015 0.000 1.218 331 N CA -0.126 52.898 53.050 -0.044 0.000 0.889 331 N CB 0.542 38.949 38.487 -0.134 0.000 1.083 331 N HN 0.142 nan 8.380 nan 0.000 0.520 332 N N 1.758 120.493 118.700 0.059 0.000 2.688 332 N HA -0.217 4.524 4.740 0.001 0.000 0.258 332 N C -0.577 174.988 175.510 0.092 0.000 1.016 332 N CA 0.829 53.936 53.050 0.094 0.000 0.747 332 N CB -0.533 37.961 38.487 0.013 0.000 0.895 332 N HN 0.549 nan 8.380 nan 0.000 0.543 333 R N -0.993 119.578 120.500 0.118 0.000 2.810 333 R HA 0.776 5.116 4.340 0.001 0.000 0.266 333 R C -1.196 175.106 176.300 0.004 0.000 1.061 333 R CA -0.937 55.188 56.100 0.042 0.000 0.943 333 R CB 1.275 31.532 30.300 -0.071 0.000 1.237 333 R HN 0.064 nan 8.270 nan 0.000 0.459 334 I N 0.145 120.622 120.570 -0.155 0.000 2.582 334 I HA 0.489 4.660 4.170 0.001 0.000 0.292 334 I C -0.209 175.532 176.117 -0.626 0.000 1.066 334 I CA -0.937 60.052 61.300 -0.519 0.000 1.053 334 I CB 2.525 40.142 38.000 -0.639 0.000 1.241 334 I HN 0.878 nan 8.210 nan 0.000 0.421 335 G N 4.502 112.816 108.800 -0.809 0.000 2.454 335 G HA2 0.789 4.749 3.960 0.001 0.000 0.329 335 G HA3 0.789 4.749 3.960 0.001 0.000 0.329 335 G C -1.409 173.025 174.900 -0.776 0.000 1.177 335 G CA -0.350 44.184 45.100 -0.943 0.000 0.951 335 G HN 0.397 nan 8.290 nan 0.000 0.485 336 F N -0.195 119.752 119.950 -0.006 0.000 2.588 336 F HA 0.714 5.242 4.527 0.001 0.000 0.310 336 F C 0.334 176.212 175.800 0.130 0.000 1.082 336 F CA -0.697 57.319 58.000 0.027 0.000 0.929 336 F CB 2.882 41.672 39.000 -0.349 0.000 1.254 336 F HN 0.760 nan 8.300 nan 0.000 0.455 337 A N 1.780 124.775 122.820 0.292 0.000 2.609 337 A HA 0.697 5.017 4.320 0.001 0.000 0.291 337 A C -1.968 175.806 177.584 0.317 0.000 1.096 337 A CA -0.819 51.294 52.037 0.126 0.000 0.684 337 A CB 1.426 20.216 19.000 -0.351 0.000 1.282 337 A HN 0.672 nan 8.150 nan 0.000 0.412 338 L N 1.456 122.836 121.223 0.263 0.000 2.513 338 L HA 0.450 4.790 4.340 0.001 0.000 0.272 338 L C 0.775 177.720 176.870 0.126 0.000 1.187 338 L CA 0.973 55.916 54.840 0.171 0.000 0.895 338 L CB 0.339 42.451 42.059 0.087 0.000 1.147 338 L HN 0.962 nan 8.230 nan 0.000 0.483 339 A N 5.554 128.431 122.820 0.096 0.000 2.316 339 A HA 0.874 5.194 4.320 0.001 0.000 0.284 339 A C -0.181 177.489 177.584 0.144 0.000 1.115 339 A CA -0.459 51.703 52.037 0.209 0.000 0.812 339 A CB 0.650 19.826 19.000 0.294 0.000 1.064 339 A HN 0.835 nan 8.150 nan 0.000 0.489 340 R N 0.000 120.595 120.500 0.158 0.000 2.786 340 R HA 0.000 4.340 4.340 0.001 0.000 0.208 340 R CA 0.000 56.173 56.100 0.122 0.000 0.921 340 R CB 0.000 30.325 30.300 0.041 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535