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 3enw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQDEMKKAAG WAALKYVEKG SIVGVGTGST VNHFIDALGT MSEEIKGAVS DATA SEQUENCE SSVASTEKLE ALGIKIFDCN EVASLDIYVD GADEINADRE MIKGGGAALT DATA SEQUENCE REKIVAAIAD KFICIVDGTK AVDVLGTFPL PVEVIPMARS YVARQLVKLG DATA SEQUENCE GDPCYREGVI TDNGNVILDV YGMKITNPKQ LEDQINAIPG VVTVGLFAHR DATA SEQUENCE GADVVITGTP EGAKIEE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 Q N 0.489 120.307 119.800 0.029 0.000 2.297 3 Q HA 0.614 4.951 4.340 -0.004 0.000 0.268 3 Q C 0.042 176.068 176.000 0.044 0.000 1.045 3 Q CA -0.562 55.260 55.803 0.031 0.000 0.861 3 Q CB 1.691 30.439 28.738 0.017 0.000 1.344 3 Q HN 0.650 nan 8.270 nan 0.000 0.452 4 D N 0.420 120.858 120.400 0.062 0.000 2.357 4 D HA -0.190 4.447 4.640 -0.004 0.000 0.216 4 D C 0.762 177.073 176.300 0.018 0.000 0.973 4 D CA 1.771 55.838 54.000 0.112 0.000 0.912 4 D CB 0.437 41.321 40.800 0.141 0.000 0.900 4 D HN 0.661 nan 8.370 nan 0.000 0.501 5 E N -0.998 119.187 120.200 -0.024 0.000 2.216 5 E HA 0.003 4.350 4.350 -0.004 0.000 0.192 5 E C 2.083 178.644 176.600 -0.065 0.000 0.973 5 E CA 0.333 56.681 56.400 -0.086 0.000 0.851 5 E CB 0.031 29.692 29.700 -0.066 0.000 0.804 5 E HN 0.416 nan 8.360 nan 0.000 0.477 6 M N 1.000 120.590 119.600 -0.017 0.000 2.099 6 M HA -0.088 4.390 4.480 -0.004 0.000 0.262 6 M C 2.068 178.386 176.300 0.029 0.000 1.067 6 M CA 1.384 56.686 55.300 0.004 0.000 1.124 6 M CB -0.494 32.115 32.600 0.014 0.000 1.353 6 M HN -0.061 nan 8.290 nan 0.000 0.410 7 K N 0.890 121.324 120.400 0.057 0.000 2.059 7 K HA -0.225 4.093 4.320 -0.004 0.000 0.212 7 K C 2.139 178.830 176.600 0.152 0.000 1.050 7 K CA 1.743 58.106 56.287 0.127 0.000 0.927 7 K CB -0.324 32.294 32.500 0.197 0.000 0.714 7 K HN 0.259 nan 8.250 nan 0.000 0.447 8 K N 0.504 120.878 120.400 -0.042 0.000 2.057 8 K HA -0.136 4.182 4.320 -0.004 0.000 0.207 8 K C 2.145 178.782 176.600 0.061 0.000 1.049 8 K CA 1.197 57.339 56.287 -0.242 0.000 0.931 8 K CB -0.093 31.953 32.500 -0.757 0.000 0.714 8 K HN 0.174 nan 8.250 nan 0.000 0.440 9 A N 1.135 123.955 122.820 0.001 0.000 1.877 9 A HA -0.144 4.174 4.320 -0.004 0.000 0.216 9 A C 2.325 179.989 177.584 0.133 0.000 1.186 9 A CA 1.974 54.038 52.037 0.045 0.000 0.620 9 A CB -0.876 18.128 19.000 0.006 0.000 0.822 9 A HN 0.478 nan 8.150 nan 0.000 0.443 10 A N -0.474 122.416 122.820 0.117 0.000 1.851 10 A HA 0.081 4.399 4.320 -0.004 0.000 0.216 10 A C 2.498 180.184 177.584 0.170 0.000 1.195 10 A CA 2.135 54.243 52.037 0.118 0.000 0.622 10 A CB -1.583 17.466 19.000 0.082 0.000 0.831 10 A HN 0.829 nan 8.150 nan 0.000 0.444 11 G N -1.913 107.027 108.800 0.234 0.000 2.440 11 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.218 11 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.218 11 G C 1.310 176.395 174.900 0.309 0.000 1.154 11 G CA 1.037 46.304 45.100 0.279 0.000 0.767 11 G HN 0.633 nan 8.290 nan 0.000 0.552 12 W N 0.783 122.180 121.300 0.163 0.000 2.519 12 W HA 0.350 5.008 4.660 -0.004 0.000 0.266 12 W C 2.804 179.404 176.519 0.134 0.000 1.253 12 W CA 0.560 57.992 57.345 0.145 0.000 1.274 12 W CB -0.082 29.417 29.460 0.066 0.000 1.114 12 W HN 0.254 nan 8.180 nan 0.000 0.596 13 A N 0.043 123.042 122.820 0.299 0.000 2.066 13 A HA 0.126 4.444 4.320 -0.004 0.000 0.218 13 A C 2.081 179.783 177.584 0.197 0.000 1.157 13 A CA 1.571 53.729 52.037 0.203 0.000 0.670 13 A CB -0.872 18.220 19.000 0.154 0.000 0.804 13 A HN 0.117 nan 8.150 nan 0.000 0.453 14 A N -0.442 122.494 122.820 0.195 0.000 2.014 14 A HA 0.044 4.362 4.320 -0.004 0.000 0.218 14 A C 1.921 179.669 177.584 0.274 0.000 1.163 14 A CA 1.325 53.462 52.037 0.166 0.000 0.652 14 A CB -0.490 18.360 19.000 -0.249 0.000 0.808 14 A HN 0.617 nan 8.150 nan 0.000 0.449 15 L N 0.737 122.148 121.223 0.314 0.000 2.349 15 L HA -0.178 4.160 4.340 -0.004 0.000 0.220 15 L C 2.250 179.204 176.870 0.140 0.000 1.130 15 L CA 2.395 57.396 54.840 0.268 0.000 0.791 15 L CB -0.458 41.650 42.059 0.081 0.000 0.918 15 L HN 0.599 nan 8.230 nan 0.000 0.444 16 K N -2.548 117.886 120.400 0.056 0.000 2.439 16 K HA -0.145 4.173 4.320 -0.004 0.000 0.197 16 K C 1.122 177.577 176.600 -0.241 0.000 1.041 16 K CA 1.329 57.543 56.287 -0.121 0.000 0.970 16 K CB -0.409 31.958 32.500 -0.221 0.000 0.773 16 K HN 0.365 nan 8.250 nan 0.000 0.479 17 Y N 0.931 121.254 120.300 0.038 0.000 2.462 17 Y HA 0.170 4.718 4.550 -0.003 0.000 0.261 17 Y C 0.385 176.305 175.900 0.033 0.000 1.146 17 Y CA -0.587 57.525 58.100 0.020 0.000 1.283 17 Y CB 0.772 39.225 38.460 -0.012 0.000 1.090 17 Y HN -0.215 nan 8.280 nan 0.000 0.526 18 V N 2.716 122.741 119.914 0.184 0.000 2.397 18 V HA 0.004 4.121 4.120 -0.004 0.000 0.262 18 V C 0.402 176.540 176.094 0.074 0.000 1.047 18 V CA -0.387 61.996 62.300 0.139 0.000 1.003 18 V CB -0.161 31.748 31.823 0.144 0.000 1.037 18 V HN 0.227 nan 8.190 nan 0.000 0.480 19 E N 3.549 123.786 120.200 0.062 0.000 2.322 19 E HA 0.363 4.711 4.350 -0.004 0.000 0.257 19 E C -0.161 176.452 176.600 0.022 0.000 1.155 19 E CA -0.824 55.597 56.400 0.035 0.000 0.936 19 E CB 1.331 31.050 29.700 0.032 0.000 1.130 19 E HN 0.517 nan 8.360 nan 0.000 0.465 20 K N -0.400 120.008 120.400 0.013 0.000 2.270 20 K HA 0.206 4.523 4.320 -0.004 0.000 0.276 20 K C 0.673 177.275 176.600 0.003 0.000 1.023 20 K CA 0.690 56.981 56.287 0.007 0.000 0.955 20 K CB 0.754 33.257 32.500 0.005 0.000 0.975 20 K HN 0.786 nan 8.250 nan 0.000 0.471 21 G N 1.298 110.099 108.800 0.001 0.000 2.184 21 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.264 21 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.264 21 G C 0.201 175.089 174.900 -0.021 0.000 0.975 21 G CA 0.669 45.766 45.100 -0.006 0.000 0.642 21 G HN 0.698 nan 8.290 nan 0.000 0.536 22 S N -0.510 115.180 115.700 -0.016 0.000 2.614 22 S HA 0.711 5.179 4.470 -0.004 0.000 0.265 22 S C 0.167 174.740 174.600 -0.046 0.000 1.303 22 S CA -0.540 57.643 58.200 -0.029 0.000 1.000 22 S CB 1.764 64.963 63.200 -0.001 0.000 0.935 22 S HN 0.581 nan 8.310 nan 0.000 0.551 23 I N 1.669 122.190 120.570 -0.081 0.000 2.339 23 I HA 0.313 4.480 4.170 -0.004 0.000 0.290 23 I C -0.923 175.184 176.117 -0.016 0.000 0.994 23 I CA -0.875 60.369 61.300 -0.094 0.000 1.191 23 I CB 1.751 39.586 38.000 -0.275 0.000 1.343 23 I HN 0.423 nan 8.210 nan 0.000 0.458 24 V N 5.594 125.532 119.914 0.040 0.000 2.383 24 V HA 0.399 4.517 4.120 -0.004 0.000 0.275 24 V C 0.889 177.050 176.094 0.112 0.000 1.036 24 V CA -0.732 61.619 62.300 0.085 0.000 0.889 24 V CB 1.105 33.002 31.823 0.124 0.000 0.985 24 V HN 0.882 nan 8.190 nan 0.000 0.459 25 G N 4.079 112.953 108.800 0.123 0.000 2.343 25 G HA2 0.444 4.402 3.960 -0.004 0.000 0.254 25 G HA3 0.444 4.402 3.960 -0.004 0.000 0.254 25 G C -0.533 174.484 174.900 0.195 0.000 1.277 25 G CA -0.037 45.197 45.100 0.223 0.000 0.909 25 G HN 0.607 nan 8.290 nan 0.000 0.502 26 V N 2.642 122.681 119.914 0.208 0.000 2.588 26 V HA 0.727 4.845 4.120 -0.004 0.000 0.304 26 V C 0.946 177.085 176.094 0.076 0.000 1.042 26 V CA -0.053 62.298 62.300 0.085 0.000 0.877 26 V CB 1.403 33.309 31.823 0.138 0.000 0.996 26 V HN 0.905 nan 8.190 nan 0.000 0.425 27 G N 2.107 110.797 108.800 -0.184 0.000 3.286 27 G HA2 0.624 4.582 3.960 -0.004 0.000 0.173 27 G HA3 0.624 4.582 3.960 -0.004 0.000 0.173 27 G C -0.002 174.887 174.900 -0.017 0.000 1.704 27 G CA 0.467 45.502 45.100 -0.108 0.000 1.041 27 G HN 0.914 nan 8.290 nan 0.000 0.561 28 T N -2.733 111.798 114.554 -0.039 0.000 2.886 28 T HA 0.608 4.955 4.350 -0.004 0.000 0.330 28 T C -0.543 174.144 174.700 -0.022 0.000 1.488 28 T CA 1.002 63.098 62.100 -0.007 0.000 1.054 28 T CB 1.175 70.056 68.868 0.022 0.000 1.348 28 T HN 2.412 nan 8.240 nan 0.000 0.489 29 G N 1.452 110.244 108.800 -0.014 0.000 2.362 29 G HA2 0.261 4.219 3.960 -0.004 0.000 0.656 29 G HA3 0.261 4.219 3.960 -0.004 0.000 0.656 29 G C 0.725 175.612 174.900 -0.023 0.000 1.376 29 G CA 0.489 45.580 45.100 -0.015 0.000 0.971 29 G HN 1.838 nan 8.290 nan 0.000 0.636 30 S N -0.828 114.861 115.700 -0.018 0.000 2.374 30 S HA -0.176 4.292 4.470 -0.004 0.000 0.227 30 S C 2.235 176.825 174.600 -0.017 0.000 1.037 30 S CA 2.807 60.981 58.200 -0.043 0.000 1.024 30 S CB -0.704 62.499 63.200 0.005 0.000 0.861 30 S HN 1.212 nan 8.310 nan 0.000 0.456 31 T N 2.144 116.733 114.554 0.059 0.000 2.777 31 T HA 0.029 4.376 4.350 -0.004 0.000 0.266 31 T C 1.913 176.682 174.700 0.115 0.000 1.040 31 T CA 1.342 63.520 62.100 0.130 0.000 1.141 31 T CB -0.584 68.331 68.868 0.079 0.000 0.868 31 T HN 0.304 nan 8.240 nan 0.000 0.444 32 V N 2.479 122.419 119.914 0.043 0.000 2.626 32 V HA -0.138 3.980 4.120 -0.004 0.000 0.252 32 V C 2.520 178.658 176.094 0.074 0.000 1.067 32 V CA 1.020 63.364 62.300 0.073 0.000 1.081 32 V CB -0.689 31.135 31.823 0.002 0.000 0.686 32 V HN 0.476 nan 8.190 nan 0.000 0.468 33 N N 0.067 118.754 118.700 -0.023 0.000 2.018 33 N HA -0.219 4.519 4.740 -0.004 0.000 0.196 33 N C 1.820 177.279 175.510 -0.085 0.000 1.043 33 N CA 1.898 54.883 53.050 -0.108 0.000 0.856 33 N CB -0.324 38.023 38.487 -0.233 0.000 1.042 33 N HN 0.551 nan 8.380 nan 0.000 0.423 34 H N -0.547 118.584 119.070 0.102 0.000 2.387 34 H HA -0.117 4.437 4.556 -0.004 0.000 0.299 34 H C 1.943 177.245 175.328 -0.044 0.000 1.090 34 H CA 0.784 56.929 56.048 0.161 0.000 1.332 34 H CB -0.746 29.198 29.762 0.303 0.000 1.386 34 H HN 0.264 nan 8.280 nan 0.000 0.516 35 F N 1.760 121.681 119.950 -0.049 0.000 2.126 35 F HA -0.184 4.340 4.527 -0.004 0.000 0.299 35 F C 2.362 177.998 175.800 -0.273 0.000 1.096 35 F CA 1.037 58.903 58.000 -0.222 0.000 1.255 35 F CB -0.704 38.211 39.000 -0.140 0.000 0.997 35 F HN -0.021 nan 8.300 nan 0.000 0.479 36 I N 0.245 120.585 120.570 -0.384 0.000 2.286 36 I HA -0.304 3.863 4.170 -0.004 0.000 0.248 36 I C 1.981 177.854 176.117 -0.407 0.000 1.115 36 I CA 1.446 62.478 61.300 -0.445 0.000 1.392 36 I CB -0.708 37.176 38.000 -0.193 0.000 1.065 36 I HN 0.095 nan 8.210 nan 0.000 0.418 37 D N 1.204 121.432 120.400 -0.286 0.000 2.149 37 D HA -0.163 4.475 4.640 -0.004 0.000 0.198 37 D C 2.239 178.244 176.300 -0.492 0.000 0.990 37 D CA 1.664 55.553 54.000 -0.184 0.000 0.839 37 D CB -0.078 40.823 40.800 0.170 0.000 0.948 37 D HN 0.394 nan 8.370 nan 0.000 0.460 38 A N 0.335 122.461 122.820 -1.157 0.000 1.970 38 A HA -0.046 4.272 4.320 -0.004 0.000 0.216 38 A C 2.083 179.211 177.584 -0.759 0.000 1.170 38 A CA 0.441 51.545 52.037 -1.554 0.000 0.645 38 A CB -0.495 17.302 19.000 -2.006 0.000 0.816 38 A HN 0.188 nan 8.150 nan 0.000 0.447 39 L N 0.285 121.044 121.223 -0.775 0.000 2.191 39 L HA -0.030 4.308 4.340 -0.004 0.000 0.212 39 L C 2.302 178.975 176.870 -0.328 0.000 1.103 39 L CA 1.865 56.358 54.840 -0.578 0.000 0.769 39 L CB -0.810 40.776 42.059 -0.790 0.000 0.908 39 L HN 0.323 nan 8.230 nan 0.000 0.438 40 G N -2.102 106.525 108.800 -0.287 0.000 2.443 40 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.219 40 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.219 40 G C 1.510 176.349 174.900 -0.102 0.000 1.131 40 G CA 1.006 46.012 45.100 -0.156 0.000 0.775 40 G HN 0.498 nan 8.290 nan 0.000 0.547 41 T N -1.359 113.128 114.554 -0.113 0.000 3.051 41 T HA 0.022 4.370 4.350 -0.004 0.000 0.269 41 T C 1.764 176.441 174.700 -0.038 0.000 1.127 41 T CA 1.293 63.371 62.100 -0.038 0.000 1.107 41 T CB -0.277 68.600 68.868 0.015 0.000 0.898 41 T HN 0.467 nan 8.240 nan 0.000 0.517 42 M N 0.192 119.749 119.600 -0.072 0.000 3.002 42 M HA 0.483 4.961 4.480 -0.004 0.000 0.398 42 M C 1.189 177.462 176.300 -0.046 0.000 1.366 42 M CA -0.377 54.896 55.300 -0.046 0.000 0.824 42 M CB 0.548 33.123 32.600 -0.041 0.000 1.414 42 M HN 0.136 nan 8.290 nan 0.000 0.501 43 S N 0.392 116.062 115.700 -0.049 0.000 2.400 43 S HA -0.196 4.272 4.470 -0.004 0.000 0.232 43 S C 1.209 175.800 174.600 -0.015 0.000 1.025 43 S CA 1.918 60.096 58.200 -0.037 0.000 0.993 43 S CB -0.618 62.560 63.200 -0.037 0.000 0.808 43 S HN 0.757 nan 8.310 nan 0.000 0.478 44 E N 2.370 122.564 120.200 -0.010 0.000 2.268 44 E HA -0.097 4.251 4.350 -0.004 0.000 0.195 44 E C 1.634 178.236 176.600 0.003 0.000 0.995 44 E CA 1.126 57.526 56.400 -0.001 0.000 0.836 44 E CB -0.345 29.355 29.700 0.000 0.000 0.763 44 E HN 0.899 nan 8.360 nan 0.000 0.491 45 E N 0.610 120.809 120.200 -0.001 0.000 2.496 45 E HA 0.177 4.525 4.350 -0.004 0.000 0.200 45 E C -0.206 176.396 176.600 0.004 0.000 1.016 45 E CA -0.255 56.147 56.400 0.003 0.000 0.962 45 E CB 0.066 29.767 29.700 0.002 0.000 1.071 45 E HN 0.213 nan 8.360 nan 0.000 0.457 46 I N 1.513 122.086 120.570 0.006 0.000 2.404 46 I HA 0.139 4.307 4.170 -0.004 0.000 0.293 46 I C 1.322 177.457 176.117 0.030 0.000 0.992 46 I CA -0.507 60.800 61.300 0.011 0.000 1.149 46 I CB 2.342 40.344 38.000 0.003 0.000 1.315 46 I HN -0.168 nan 8.210 nan 0.000 0.446 47 K N 3.580 123.996 120.400 0.027 0.000 2.097 47 K HA 0.132 4.450 4.320 -0.004 0.000 0.205 47 K C 0.726 177.431 176.600 0.174 0.000 1.050 47 K CA 1.114 57.438 56.287 0.062 0.000 0.938 47 K CB 0.126 32.609 32.500 -0.028 0.000 0.718 47 K HN 0.927 nan 8.250 nan 0.000 0.442 48 G N -1.486 107.400 108.800 0.142 0.000 2.351 48 G HA2 0.434 4.392 3.960 -0.004 0.000 0.279 48 G HA3 0.434 4.392 3.960 -0.004 0.000 0.279 48 G C -1.909 173.098 174.900 0.179 0.000 1.297 48 G CA -0.367 44.879 45.100 0.244 0.000 0.886 48 G HN 0.304 nan 8.290 nan 0.000 0.493 49 A N -1.498 121.473 122.820 0.250 0.000 2.556 49 A HA 0.874 5.192 4.320 -0.004 0.000 0.294 49 A C -1.276 176.435 177.584 0.211 0.000 1.091 49 A CA -0.481 51.658 52.037 0.170 0.000 0.704 49 A CB 1.998 21.062 19.000 0.106 0.000 1.300 49 A HN 1.722 nan 8.150 nan 0.000 0.406 50 V N 0.951 120.958 119.914 0.154 0.000 2.487 50 V HA 0.720 4.838 4.120 -0.004 0.000 0.298 50 V C 0.143 176.314 176.094 0.128 0.000 1.028 50 V CA -0.392 61.990 62.300 0.138 0.000 0.860 50 V CB 1.574 33.459 31.823 0.103 0.000 0.991 50 V HN 0.950 nan 8.190 nan 0.000 0.427 51 S N 2.237 118.003 115.700 0.109 0.000 2.536 51 S HA 0.496 4.964 4.470 -0.004 0.000 0.298 51 S C 0.675 175.336 174.600 0.103 0.000 1.083 51 S CA 0.052 58.322 58.200 0.118 0.000 0.995 51 S CB 1.931 65.182 63.200 0.085 0.000 1.058 51 S HN 0.965 nan 8.310 nan 0.000 0.488 52 S N 1.844 117.627 115.700 0.138 0.000 2.582 52 S HA 0.339 4.807 4.470 -0.004 0.000 0.234 52 S C 0.194 174.852 174.600 0.096 0.000 0.961 52 S CA -0.268 57.998 58.200 0.110 0.000 0.953 52 S CB -0.074 63.216 63.200 0.151 0.000 0.800 52 S HN 0.635 nan 8.310 nan 0.000 0.471 53 S N -0.143 115.605 115.700 0.081 0.000 2.575 53 S HA 0.508 4.976 4.470 -0.004 0.000 0.278 53 S C 0.700 175.325 174.600 0.042 0.000 1.139 53 S CA -0.594 57.642 58.200 0.060 0.000 0.954 53 S CB 1.572 64.806 63.200 0.056 0.000 1.054 53 S HN 0.006 nan 8.310 nan 0.000 0.483 54 V N 4.536 124.470 119.914 0.034 0.000 2.295 54 V HA -0.095 4.023 4.120 -0.004 0.000 0.246 54 V C 2.880 178.985 176.094 0.017 0.000 1.049 54 V CA 2.562 64.876 62.300 0.024 0.000 1.024 54 V CB -1.284 30.552 31.823 0.022 0.000 0.648 54 V HN 0.977 nan 8.190 nan 0.000 0.447 55 A N -0.285 122.545 122.820 0.016 0.000 1.902 55 A HA -0.213 4.104 4.320 -0.004 0.000 0.217 55 A C 2.476 180.062 177.584 0.003 0.000 1.181 55 A CA 2.389 54.431 52.037 0.008 0.000 0.623 55 A CB -0.690 18.313 19.000 0.005 0.000 0.818 55 A HN 0.536 nan 8.150 nan 0.000 0.443 56 S N -0.487 115.219 115.700 0.010 0.000 2.368 56 S HA -0.119 4.349 4.470 -0.004 0.000 0.224 56 S C 2.043 176.647 174.600 0.007 0.000 1.029 56 S CA 1.629 59.834 58.200 0.007 0.000 0.988 56 S CB -0.661 62.553 63.200 0.023 0.000 0.838 56 S HN 0.679 nan 8.310 nan 0.000 0.462 57 T N 2.520 117.084 114.554 0.016 0.000 2.635 57 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 57 T C 1.712 176.412 174.700 -0.000 0.000 1.040 57 T CA 1.583 63.691 62.100 0.013 0.000 1.156 57 T CB -0.405 68.472 68.868 0.016 0.000 0.863 57 T HN 0.517 nan 8.240 nan 0.000 0.430 58 E N 0.284 120.483 120.200 -0.002 0.000 2.150 58 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 58 E C 2.257 178.850 176.600 -0.012 0.000 0.985 58 E CA 0.746 57.142 56.400 -0.007 0.000 0.814 58 E CB -0.029 29.668 29.700 -0.004 0.000 0.752 58 E HN 0.398 nan 8.360 nan 0.000 0.466 59 K N 0.863 121.254 120.400 -0.015 0.000 2.062 59 K HA -0.092 4.225 4.320 -0.004 0.000 0.205 59 K C 2.050 178.630 176.600 -0.033 0.000 1.051 59 K CA 0.612 56.885 56.287 -0.024 0.000 0.941 59 K CB 0.055 32.537 32.500 -0.030 0.000 0.719 59 K HN 0.016 nan 8.250 nan 0.000 0.440 60 L N 1.036 122.240 121.223 -0.031 0.000 2.012 60 L HA -0.220 4.117 4.340 -0.004 0.000 0.210 60 L C 2.354 179.208 176.870 -0.026 0.000 1.073 60 L CA 1.648 56.467 54.840 -0.035 0.000 0.748 60 L CB -0.508 41.540 42.059 -0.019 0.000 0.891 60 L HN 0.262 nan 8.230 nan 0.000 0.431 61 E N 0.129 120.318 120.200 -0.020 0.000 2.035 61 E HA -0.324 4.024 4.350 -0.004 0.000 0.204 61 E C 2.302 178.890 176.600 -0.021 0.000 1.025 61 E CA 1.516 57.904 56.400 -0.021 0.000 0.835 61 E CB -0.329 29.359 29.700 -0.020 0.000 0.764 61 E HN 0.499 nan 8.360 nan 0.000 0.457 62 A N 1.061 123.869 122.820 -0.019 0.000 1.915 62 A HA -0.237 4.080 4.320 -0.004 0.000 0.220 62 A C 2.139 179.712 177.584 -0.019 0.000 1.198 62 A CA 1.668 53.694 52.037 -0.017 0.000 0.647 62 A CB -0.940 18.051 19.000 -0.015 0.000 0.825 62 A HN 0.235 nan 8.150 nan 0.000 0.456 63 L N -1.023 120.184 121.223 -0.026 0.000 2.622 63 L HA 0.109 4.447 4.340 -0.004 0.000 0.233 63 L C 1.593 178.447 176.870 -0.026 0.000 1.156 63 L CA 0.437 55.259 54.840 -0.030 0.000 0.866 63 L CB -0.697 41.333 42.059 -0.049 0.000 0.980 63 L HN 0.666 nan 8.230 nan 0.000 0.448 64 G N 1.087 109.874 108.800 -0.021 0.000 2.198 64 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.257 64 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.257 64 G C 0.061 174.953 174.900 -0.013 0.000 1.042 64 G CA -0.198 44.892 45.100 -0.017 0.000 0.791 64 G HN 0.325 nan 8.290 nan 0.000 0.502 65 I N 0.388 120.949 120.570 -0.014 0.000 2.331 65 I HA 0.248 4.416 4.170 -0.004 0.000 0.292 65 I C 0.955 177.078 176.117 0.010 0.000 0.998 65 I CA -0.708 60.593 61.300 0.002 0.000 1.267 65 I CB 1.334 39.330 38.000 -0.006 0.000 1.386 65 I HN 0.058 nan 8.210 nan 0.000 0.476 66 K N 6.572 126.990 120.400 0.030 0.000 2.451 66 K HA 0.171 4.488 4.320 -0.004 0.000 0.280 66 K C -0.532 176.062 176.600 -0.009 0.000 1.020 66 K CA -0.215 56.059 56.287 -0.022 0.000 1.008 66 K CB 0.536 33.034 32.500 -0.003 0.000 0.917 66 K HN 0.432 nan 8.250 nan 0.000 0.478 67 I N 5.867 126.364 120.570 -0.120 0.000 2.331 67 I HA 0.188 4.356 4.170 -0.004 0.000 0.292 67 I C -0.019 175.967 176.117 -0.220 0.000 0.998 67 I CA -0.263 61.000 61.300 -0.061 0.000 1.267 67 I CB 0.317 38.296 38.000 -0.035 0.000 1.386 67 I HN 0.472 nan 8.210 nan 0.000 0.476 68 F N 4.369 124.323 119.950 0.006 0.000 2.432 68 F HA 0.303 4.828 4.527 -0.004 0.000 0.329 68 F C 0.903 176.706 175.800 0.005 0.000 1.076 68 F CA -0.534 57.469 58.000 0.005 0.000 1.018 68 F CB 1.202 40.205 39.000 0.005 0.000 1.201 68 F HN 0.490 nan 8.300 nan 0.000 0.489 69 D N 0.345 120.843 120.400 0.163 0.000 2.268 69 D HA 0.134 4.772 4.640 -0.004 0.000 0.249 69 D C 0.554 176.918 176.300 0.108 0.000 1.008 69 D CA -0.498 53.563 54.000 0.102 0.000 0.939 69 D CB 1.772 42.601 40.800 0.048 0.000 1.170 69 D HN 0.550 nan 8.370 nan 0.000 0.468 70 C N 1.352 120.688 119.300 0.060 0.000 2.413 70 C HA -0.136 4.322 4.460 -0.004 0.000 0.276 70 C C 2.265 177.274 174.990 0.031 0.000 1.248 70 C CA 0.795 59.833 59.018 0.033 0.000 1.742 70 C CB -1.688 26.056 27.740 0.005 0.000 2.017 70 C HN 0.714 nan 8.230 nan 0.000 0.481 71 N N 0.215 118.934 118.700 0.033 0.000 2.520 71 N HA -0.094 4.643 4.740 -0.004 0.000 0.185 71 N C 1.359 176.895 175.510 0.043 0.000 1.068 71 N CA 0.575 53.642 53.050 0.028 0.000 0.911 71 N CB -0.100 38.400 38.487 0.021 0.000 0.961 71 N HN 0.653 nan 8.380 nan 0.000 0.446 72 E N 0.364 120.611 120.200 0.078 0.000 2.478 72 E HA 0.002 4.350 4.350 -0.004 0.000 0.194 72 E C 0.064 176.703 176.600 0.065 0.000 1.045 72 E CA 0.149 56.614 56.400 0.108 0.000 0.868 72 E CB 0.497 30.337 29.700 0.233 0.000 0.885 72 E HN 0.198 nan 8.360 nan 0.000 0.505 73 V N -3.175 116.755 119.914 0.028 0.000 2.823 73 V HA 0.685 4.802 4.120 -0.004 0.000 0.312 73 V C 0.382 176.465 176.094 -0.019 0.000 1.072 73 V CA -0.473 61.813 62.300 -0.023 0.000 0.937 73 V CB 1.760 33.547 31.823 -0.059 0.000 1.013 73 V HN -0.083 nan 8.190 nan 0.000 0.430 74 A N 3.044 125.847 122.820 -0.028 0.000 2.147 74 A HA 0.644 4.962 4.320 -0.004 0.000 0.211 74 A C 1.033 178.601 177.584 -0.026 0.000 1.160 74 A CA 0.835 52.859 52.037 -0.022 0.000 0.781 74 A CB -0.384 18.604 19.000 -0.019 0.000 0.842 74 A HN 1.834 nan 8.150 nan 0.000 0.475 75 S N -2.148 113.531 115.700 -0.034 0.000 2.611 75 S HA 0.703 5.171 4.470 -0.004 0.000 0.268 75 S C -1.240 173.337 174.600 -0.039 0.000 1.156 75 S CA -0.775 57.406 58.200 -0.031 0.000 0.817 75 S CB 0.768 63.954 63.200 -0.022 0.000 1.122 75 S HN 0.177 nan 8.310 nan 0.000 0.466 76 L N 1.364 122.570 121.223 -0.028 0.000 2.342 76 L HA 0.524 4.862 4.340 -0.004 0.000 0.271 76 L C 0.270 177.136 176.870 -0.006 0.000 1.008 76 L CA -0.850 53.977 54.840 -0.022 0.000 0.818 76 L CB 1.578 43.634 42.059 -0.006 0.000 1.296 76 L HN 0.728 nan 8.230 nan 0.000 0.427 77 D N 1.657 122.055 120.400 -0.003 0.000 2.084 77 D HA -0.001 4.636 4.640 -0.004 0.000 0.196 77 D C 0.318 176.631 176.300 0.021 0.000 0.985 77 D CA 1.688 55.695 54.000 0.013 0.000 0.826 77 D CB 0.198 41.010 40.800 0.019 0.000 0.978 77 D HN 0.445 nan 8.370 nan 0.000 0.456 78 I N -4.159 116.425 120.570 0.024 0.000 2.865 78 I HA 0.515 4.683 4.170 -0.004 0.000 0.302 78 I C -1.596 174.541 176.117 0.034 0.000 1.140 78 I CA -1.312 59.992 61.300 0.007 0.000 1.021 78 I CB 2.641 40.626 38.000 -0.024 0.000 1.233 78 I HN -0.273 nan 8.210 nan 0.000 0.427 79 Y N 4.572 124.748 120.300 -0.207 0.000 2.326 79 Y HA 0.708 5.256 4.550 -0.003 0.000 0.329 79 Y C -1.490 174.105 175.900 -0.509 0.000 0.973 79 Y CA -1.033 56.876 58.100 -0.319 0.000 1.162 79 Y CB 1.710 39.946 38.460 -0.373 0.000 1.147 79 Y HN 0.468 nan 8.280 nan 0.000 0.456 80 V N 6.609 126.042 119.914 -0.802 0.000 2.370 80 V HA 0.504 4.622 4.120 -0.004 0.000 0.279 80 V C -0.693 174.804 176.094 -0.995 0.000 1.029 80 V CA -0.265 61.498 62.300 -0.895 0.000 0.870 80 V CB 1.250 32.448 31.823 -1.042 0.000 0.984 80 V HN 0.797 nan 8.190 nan 0.000 0.451 81 D N 2.349 122.251 120.400 -0.830 0.000 2.648 81 D HA 0.551 5.189 4.640 -0.004 0.000 0.244 81 D C -0.038 176.117 176.300 -0.241 0.000 1.244 81 D CA -0.002 53.627 54.000 -0.618 0.000 0.772 81 D CB 2.315 42.549 40.800 -0.944 0.000 1.379 81 D HN 0.666 nan 8.370 nan 0.000 0.428 82 G N -0.441 108.274 108.800 -0.142 0.000 2.522 82 G HA2 0.744 4.702 3.960 -0.004 0.000 0.304 82 G HA3 0.744 4.702 3.960 -0.004 0.000 0.304 82 G C -0.948 173.906 174.900 -0.076 0.000 1.210 82 G CA -0.016 45.036 45.100 -0.080 0.000 0.960 82 G HN 0.550 nan 8.290 nan 0.000 0.497 83 A N -0.895 121.853 122.820 -0.120 0.000 2.479 83 A HA 0.656 4.973 4.320 -0.004 0.000 0.296 83 A C 0.343 177.760 177.584 -0.278 0.000 1.121 83 A CA -0.501 51.411 52.037 -0.209 0.000 0.743 83 A CB 1.455 20.323 19.000 -0.220 0.000 1.323 83 A HN 0.441 nan 8.150 nan 0.000 0.415 84 D N 0.173 120.313 120.400 -0.433 0.000 2.149 84 D HA 0.086 4.723 4.640 -0.004 0.000 0.206 84 D C 0.079 176.055 176.300 -0.539 0.000 0.967 84 D CA 1.396 54.946 54.000 -0.750 0.000 0.848 84 D CB 0.399 40.325 40.800 -1.458 0.000 0.998 84 D HN 0.673 nan 8.370 nan 0.000 0.474 85 E N -0.414 119.560 120.200 -0.377 0.000 2.356 85 E HA 0.553 4.901 4.350 -0.004 0.000 0.275 85 E C -1.083 175.414 176.600 -0.171 0.000 0.904 85 E CA -0.545 55.736 56.400 -0.199 0.000 0.757 85 E CB 3.204 32.832 29.700 -0.119 0.000 1.232 85 E HN -0.088 nan 8.360 nan 0.000 0.442 86 I N 2.733 123.230 120.570 -0.122 0.000 2.569 86 I HA 0.296 4.464 4.170 -0.004 0.000 0.290 86 I C -1.045 175.025 176.117 -0.078 0.000 1.088 86 I CA -0.651 60.579 61.300 -0.116 0.000 1.047 86 I CB 1.298 39.219 38.000 -0.133 0.000 1.237 86 I HN 0.600 nan 8.210 nan 0.000 0.421 87 N N 5.977 124.634 118.700 -0.073 0.000 2.476 87 N HA 0.388 5.126 4.740 -0.004 0.000 0.287 87 N C 0.579 176.059 175.510 -0.050 0.000 1.262 87 N CA -0.037 52.982 53.050 -0.052 0.000 0.980 87 N CB 0.747 39.208 38.487 -0.043 0.000 1.163 87 N HN 0.557 nan 8.380 nan 0.000 0.592 88 A N -1.369 121.429 122.820 -0.038 0.000 2.119 88 A HA -0.076 4.241 4.320 -0.004 0.000 0.217 88 A C 1.240 178.802 177.584 -0.037 0.000 1.153 88 A CA 1.315 53.332 52.037 -0.033 0.000 0.692 88 A CB -0.751 18.235 19.000 -0.023 0.000 0.799 88 A HN 0.754 nan 8.150 nan 0.000 0.458 89 D N -0.871 119.503 120.400 -0.043 0.000 2.328 89 D HA 0.086 4.724 4.640 -0.004 0.000 0.221 89 D C 0.533 176.796 176.300 -0.062 0.000 1.072 89 D CA -0.079 53.892 54.000 -0.047 0.000 0.850 89 D CB -0.367 40.405 40.800 -0.047 0.000 0.922 89 D HN 0.321 nan 8.370 nan 0.000 0.516 90 R N -0.099 120.358 120.500 -0.072 0.000 3.770 90 R HA -0.190 4.148 4.340 -0.004 0.000 0.305 90 R C -0.624 175.598 176.300 -0.131 0.000 1.184 90 R CA 0.758 56.797 56.100 -0.102 0.000 0.823 90 R CB -2.025 28.219 30.300 -0.094 0.000 1.285 90 R HN 0.390 nan 8.270 nan 0.000 0.499 91 E N 0.392 120.528 120.200 -0.106 0.000 2.266 91 E HA 0.454 4.802 4.350 -0.004 0.000 0.277 91 E C 0.136 176.670 176.600 -0.111 0.000 1.018 91 E CA -0.200 56.141 56.400 -0.098 0.000 0.840 91 E CB 1.059 30.713 29.700 -0.075 0.000 1.082 91 E HN 0.092 nan 8.360 nan 0.000 0.395 92 M N 2.092 121.626 119.600 -0.110 0.000 2.591 92 M HA 0.465 4.943 4.480 -0.004 0.000 0.306 92 M C -0.638 175.604 176.300 -0.097 0.000 1.190 92 M CA -0.742 54.462 55.300 -0.159 0.000 0.889 92 M CB 1.923 34.337 32.600 -0.310 0.000 1.728 92 M HN 0.307 nan 8.290 nan 0.000 0.458 93 I N 2.073 122.559 120.570 -0.141 0.000 2.331 93 I HA 0.366 4.534 4.170 -0.004 0.000 0.292 93 I C -0.332 175.630 176.117 -0.257 0.000 0.998 93 I CA -0.292 60.937 61.300 -0.118 0.000 1.267 93 I CB 0.878 38.833 38.000 -0.075 0.000 1.386 93 I HN 0.593 nan 8.210 nan 0.000 0.476 94 K N 3.353 123.640 120.400 -0.188 0.000 2.443 94 K HA 0.655 4.973 4.320 -0.004 0.000 0.251 94 K C 0.326 176.915 176.600 -0.019 0.000 0.972 94 K CA -0.553 55.580 56.287 -0.257 0.000 0.833 94 K CB 2.132 34.224 32.500 -0.680 0.000 1.317 94 K HN 0.765 nan 8.250 nan 0.000 0.441 95 G N 0.198 108.993 108.800 -0.008 0.000 2.179 95 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.220 95 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.220 95 G C 0.840 175.809 174.900 0.115 0.000 0.990 95 G CA 0.236 45.389 45.100 0.087 0.000 0.646 95 G HN 0.803 nan 8.290 nan 0.000 0.517 96 G N 0.513 109.400 108.800 0.146 0.000 2.446 96 G HA2 0.262 4.220 3.960 -0.004 0.000 0.217 96 G HA3 0.262 4.220 3.960 -0.004 0.000 0.217 96 G C 1.324 176.346 174.900 0.204 0.000 1.168 96 G CA 1.572 46.857 45.100 0.309 0.000 0.771 96 G HN 1.671 nan 8.290 nan 0.000 0.551 97 G N -0.918 107.968 108.800 0.144 0.000 4.250 97 G HA2 0.689 4.647 3.960 -0.004 0.000 0.295 97 G HA3 0.689 4.647 3.960 -0.004 0.000 0.295 97 G C -0.223 174.720 174.900 0.071 0.000 1.081 97 G CA 0.914 46.077 45.100 0.105 0.000 0.854 97 G HN 0.833 nan 8.290 nan 0.000 0.524 98 A N -0.682 122.181 122.820 0.073 0.000 2.564 98 A HA 0.803 5.121 4.320 -0.004 0.000 0.291 98 A C -0.493 177.139 177.584 0.080 0.000 1.102 98 A CA -0.131 51.945 52.037 0.066 0.000 0.660 98 A CB 0.281 19.313 19.000 0.054 0.000 1.283 98 A HN 1.291 nan 8.150 nan 0.000 0.430 99 A N 0.659 123.529 122.820 0.082 0.000 2.785 99 A HA 0.425 4.742 4.320 -0.004 0.000 0.294 99 A C 1.087 178.740 177.584 0.114 0.000 1.597 99 A CA 0.297 52.386 52.037 0.087 0.000 1.283 99 A CB -0.977 18.067 19.000 0.074 0.000 1.088 99 A HN 1.929 nan 8.150 nan 0.000 0.568 100 L N 3.290 124.587 121.223 0.122 0.000 2.013 100 L HA -0.153 4.185 4.340 -0.004 0.000 0.212 100 L C 2.213 179.183 176.870 0.167 0.000 1.073 100 L CA 3.034 57.976 54.840 0.169 0.000 0.753 100 L CB -0.845 41.305 42.059 0.152 0.000 0.890 100 L HN 0.560 nan 8.230 nan 0.000 0.432 101 T N -0.399 114.216 114.554 0.102 0.000 2.770 101 T HA -0.114 4.234 4.350 -0.004 0.000 0.263 101 T C 1.947 176.680 174.700 0.053 0.000 1.039 101 T CA 1.484 63.621 62.100 0.061 0.000 1.142 101 T CB -0.191 68.700 68.868 0.039 0.000 0.868 101 T HN 0.362 nan 8.240 nan 0.000 0.435 102 R N 1.088 121.624 120.500 0.061 0.000 2.096 102 R HA -0.137 4.201 4.340 -0.004 0.000 0.240 102 R C 2.533 178.866 176.300 0.054 0.000 1.139 102 R CA 1.697 57.826 56.100 0.048 0.000 0.952 102 R CB -0.311 30.023 30.300 0.056 0.000 0.854 102 R HN 0.563 nan 8.270 nan 0.000 0.436 103 E N 0.431 120.716 120.200 0.141 0.000 2.085 103 E HA -0.228 4.120 4.350 -0.004 0.000 0.194 103 E C 2.001 178.731 176.600 0.217 0.000 0.994 103 E CA 1.125 57.663 56.400 0.230 0.000 0.801 103 E CB -0.062 29.863 29.700 0.375 0.000 0.743 103 E HN 0.252 nan 8.360 nan 0.000 0.453 104 K N 0.655 121.187 120.400 0.219 0.000 2.155 104 K HA -0.073 4.245 4.320 -0.004 0.000 0.203 104 K C 2.040 178.566 176.600 -0.123 0.000 1.052 104 K CA 0.542 56.791 56.287 -0.063 0.000 0.948 104 K CB 0.094 32.373 32.500 -0.370 0.000 0.728 104 K HN 0.049 nan 8.250 nan 0.000 0.448 105 I N 0.205 120.724 120.570 -0.085 0.000 2.233 105 I HA -0.245 3.922 4.170 -0.004 0.000 0.243 105 I C 2.052 178.077 176.117 -0.154 0.000 1.093 105 I CA 0.777 62.016 61.300 -0.101 0.000 1.380 105 I CB -0.140 37.822 38.000 -0.064 0.000 1.067 105 I HN -0.073 nan 8.210 nan 0.000 0.413 106 V N 1.218 120.991 119.914 -0.235 0.000 2.343 106 V HA -0.307 3.811 4.120 -0.004 0.000 0.247 106 V C 2.761 178.529 176.094 -0.542 0.000 1.051 106 V CA 1.973 64.037 62.300 -0.393 0.000 1.036 106 V CB -1.164 30.377 31.823 -0.471 0.000 0.654 106 V HN 0.500 nan 8.190 nan 0.000 0.451 107 A N 0.138 122.585 122.820 -0.621 0.000 1.940 107 A HA -0.175 4.143 4.320 -0.004 0.000 0.219 107 A C 2.418 179.996 177.584 -0.011 0.000 1.176 107 A CA 2.244 54.158 52.037 -0.203 0.000 0.631 107 A CB -0.763 18.460 19.000 0.372 0.000 0.814 107 A HN 0.602 nan 8.150 nan 0.000 0.446 108 A N -0.500 122.279 122.820 -0.067 0.000 1.969 108 A HA -0.005 4.313 4.320 -0.004 0.000 0.218 108 A C 2.053 179.612 177.584 -0.042 0.000 1.169 108 A CA 1.501 53.509 52.037 -0.049 0.000 0.635 108 A CB -0.477 18.475 19.000 -0.081 0.000 0.810 108 A HN 0.507 nan 8.150 nan 0.000 0.445 109 I N -0.499 120.029 120.570 -0.070 0.000 2.716 109 I HA 0.034 4.202 4.170 -0.004 0.000 0.259 109 I C 1.454 177.550 176.117 -0.035 0.000 1.172 109 I CA 0.280 61.548 61.300 -0.053 0.000 1.478 109 I CB -0.113 37.848 38.000 -0.064 0.000 1.104 109 I HN 0.278 nan 8.210 nan 0.000 0.439 110 A N 0.846 123.644 122.820 -0.036 0.000 2.388 110 A HA 0.090 4.407 4.320 -0.004 0.000 0.257 110 A C 0.663 178.266 177.584 0.033 0.000 1.095 110 A CA -0.355 51.684 52.037 0.003 0.000 0.791 110 A CB 0.289 19.305 19.000 0.026 0.000 1.029 110 A HN 0.127 nan 8.150 nan 0.000 0.489 111 D N 0.653 121.070 120.400 0.029 0.000 2.084 111 D HA -0.031 4.607 4.640 -0.004 0.000 0.194 111 D C 0.187 176.520 176.300 0.056 0.000 0.990 111 D CA 1.526 55.547 54.000 0.036 0.000 0.826 111 D CB 0.145 40.959 40.800 0.024 0.000 0.971 111 D HN 0.371 nan 8.370 nan 0.000 0.453 112 K N 0.180 120.611 120.400 0.052 0.000 2.345 112 K HA 0.262 4.579 4.320 -0.004 0.000 0.255 112 K C -1.048 175.602 176.600 0.084 0.000 0.934 112 K CA -0.809 55.510 56.287 0.053 0.000 0.801 112 K CB 1.980 34.473 32.500 -0.011 0.000 1.137 112 K HN -0.092 nan 8.250 nan 0.000 0.424 113 F N 3.627 123.565 119.950 -0.019 0.000 2.385 113 F HA 0.380 4.904 4.527 -0.004 0.000 0.360 113 F C -0.477 175.242 175.800 -0.136 0.000 1.122 113 F CA -1.412 56.586 58.000 -0.002 0.000 1.090 113 F CB 0.429 39.472 39.000 0.072 0.000 1.150 113 F HN 0.306 nan 8.300 nan 0.000 0.472 114 I N 6.805 127.341 120.570 -0.057 0.000 2.330 114 I HA 0.184 4.352 4.170 -0.004 0.000 0.286 114 I C -0.329 175.745 176.117 -0.071 0.000 1.025 114 I CA -0.371 60.829 61.300 -0.166 0.000 1.197 114 I CB 0.880 38.623 38.000 -0.429 0.000 1.358 114 I HN 0.542 nan 8.210 nan 0.000 0.467 115 C N 8.692 128.071 119.300 0.131 0.000 2.394 115 C HA 0.655 5.113 4.460 -0.004 0.000 0.362 115 C C 0.381 175.359 174.990 -0.020 0.000 1.268 115 C CA -0.656 58.444 59.018 0.135 0.000 1.828 115 C CB -1.269 26.526 27.740 0.092 0.000 2.442 115 C HN 0.728 nan 8.230 nan 0.000 0.549 116 I N 5.493 126.028 120.570 -0.059 0.000 2.389 116 I HA 0.857 5.025 4.170 -0.004 0.000 0.288 116 I C -0.761 175.339 176.117 -0.029 0.000 0.999 116 I CA -0.333 60.934 61.300 -0.055 0.000 1.129 116 I CB 1.350 39.296 38.000 -0.091 0.000 1.288 116 I HN 0.346 nan 8.210 nan 0.000 0.444 117 V N 4.534 124.442 119.914 -0.010 0.000 3.147 117 V HA 0.337 4.455 4.120 -0.004 0.000 0.306 117 V C -0.906 175.193 176.094 0.008 0.000 1.209 117 V CA -0.395 61.899 62.300 -0.010 0.000 1.023 117 V CB 2.718 34.523 31.823 -0.031 0.000 1.059 117 V HN 1.025 nan 8.190 nan 0.000 0.435 118 D N 1.649 122.056 120.400 0.012 0.000 2.478 118 D HA 0.304 4.942 4.640 -0.004 0.000 0.269 118 D C 1.329 177.634 176.300 0.008 0.000 1.232 118 D CA 0.331 54.342 54.000 0.017 0.000 1.059 118 D CB 0.927 41.744 40.800 0.028 0.000 1.104 118 D HN 0.608 nan 8.370 nan 0.000 0.566 119 G N -1.808 106.999 108.800 0.011 0.000 2.586 119 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.215 119 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.215 119 G C 1.015 175.920 174.900 0.008 0.000 1.128 119 G CA 0.902 46.007 45.100 0.008 0.000 0.774 119 G HN 0.557 nan 8.290 nan 0.000 0.543 120 T N 0.176 114.736 114.554 0.010 0.000 3.081 120 T HA 0.115 4.463 4.350 -0.004 0.000 0.250 120 T C 2.015 176.719 174.700 0.006 0.000 1.100 120 T CA 0.283 62.392 62.100 0.016 0.000 1.038 120 T CB 0.212 69.097 68.868 0.029 0.000 0.962 120 T HN 0.117 nan 8.240 nan 0.000 0.516 121 K N 1.736 122.127 120.400 -0.014 0.000 2.284 121 K HA 0.376 4.694 4.320 -0.004 0.000 0.198 121 K C 1.006 177.581 176.600 -0.042 0.000 1.048 121 K CA 0.014 56.275 56.287 -0.043 0.000 0.987 121 K CB -0.134 32.322 32.500 -0.074 0.000 0.800 121 K HN 0.305 nan 8.250 nan 0.000 0.486 122 A N 2.433 125.236 122.820 -0.028 0.000 2.454 122 A HA 0.394 4.712 4.320 -0.004 0.000 0.260 122 A C 0.349 177.923 177.584 -0.016 0.000 1.106 122 A CA -0.357 51.664 52.037 -0.027 0.000 0.780 122 A CB -0.062 18.925 19.000 -0.021 0.000 1.044 122 A HN 0.064 nan 8.150 nan 0.000 0.498 123 V N 0.187 120.090 119.914 -0.019 0.000 3.130 123 V HA 0.552 4.670 4.120 -0.004 0.000 0.310 123 V C 0.259 176.347 176.094 -0.011 0.000 1.158 123 V CA -0.180 62.116 62.300 -0.006 0.000 1.029 123 V CB 1.839 33.664 31.823 0.003 0.000 1.057 123 V HN 0.787 nan 8.190 nan 0.000 0.436 124 D N 0.823 121.220 120.400 -0.005 0.000 2.201 124 D HA 0.135 4.773 4.640 -0.004 0.000 0.209 124 D C 0.313 176.608 176.300 -0.008 0.000 0.961 124 D CA 1.078 55.073 54.000 -0.008 0.000 0.861 124 D CB 0.456 41.253 40.800 -0.004 0.000 0.997 124 D HN 0.509 nan 8.370 nan 0.000 0.486 125 V N 2.324 122.237 119.914 -0.001 0.000 2.407 125 V HA 0.283 4.401 4.120 -0.004 0.000 0.291 125 V C 0.008 176.105 176.094 0.006 0.000 1.018 125 V CA -0.844 61.456 62.300 0.000 0.000 0.842 125 V CB 1.494 33.320 31.823 0.005 0.000 0.996 125 V HN 0.113 nan 8.190 nan 0.000 0.426 126 L N 4.263 125.486 121.223 -0.000 0.000 2.543 126 L HA 0.392 4.730 4.340 -0.004 0.000 0.285 126 L C 1.412 178.297 176.870 0.025 0.000 1.236 126 L CA 1.397 56.242 54.840 0.008 0.000 0.871 126 L CB 0.084 42.141 42.059 -0.004 0.000 1.121 126 L HN 0.994 nan 8.230 nan 0.000 0.501 127 G N 0.988 109.817 108.800 0.048 0.000 2.551 127 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.186 127 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.186 127 G C 0.788 175.730 174.900 0.069 0.000 1.002 127 G CA 0.156 45.288 45.100 0.053 0.000 0.723 127 G HN 0.558 nan 8.290 nan 0.000 0.481 128 T N 0.773 115.379 114.554 0.087 0.000 2.737 128 T HA 0.108 4.456 4.350 -0.004 0.000 0.265 128 T C 0.965 175.725 174.700 0.100 0.000 1.038 128 T CA 0.951 63.106 62.100 0.092 0.000 1.144 128 T CB -0.099 68.821 68.868 0.086 0.000 0.866 128 T HN 0.343 nan 8.240 nan 0.000 0.434 129 F N 5.087 125.032 119.950 -0.008 0.000 2.578 129 F HA 0.212 4.737 4.527 -0.004 0.000 0.381 129 F C -2.045 173.681 175.800 -0.125 0.000 1.069 129 F CA -3.080 54.896 58.000 -0.039 0.000 1.231 129 F CB 0.409 39.388 39.000 -0.036 0.000 1.086 129 F HN -0.022 nan 8.300 nan 0.000 0.564 130 P HA -0.019 nan 4.420 nan 0.000 0.268 130 P C -0.735 176.484 177.300 -0.135 0.000 1.204 130 P CA -0.265 62.491 63.100 -0.573 0.000 0.768 130 P CB 1.000 31.877 31.700 -1.373 0.000 0.842 131 L N 6.578 127.749 121.223 -0.086 0.000 2.369 131 L HA 0.357 4.695 4.340 -0.004 0.000 0.279 131 L C -2.362 174.514 176.870 0.011 0.000 1.108 131 L CA -2.081 52.774 54.840 0.025 0.000 0.852 131 L CB -0.058 42.008 42.059 0.013 0.000 1.169 131 L HN 0.221 nan 8.230 nan 0.000 0.452 132 P HA 0.271 nan 4.420 nan 0.000 0.284 132 P C -1.398 175.940 177.300 0.064 0.000 1.253 132 P CA -0.266 62.873 63.100 0.065 0.000 0.800 132 P CB 1.438 33.200 31.700 0.104 0.000 0.961 133 V N 2.247 122.191 119.914 0.050 0.000 2.577 133 V HA 0.328 4.446 4.120 -0.004 0.000 0.303 133 V C 0.147 176.268 176.094 0.045 0.000 1.042 133 V CA -0.744 61.582 62.300 0.043 0.000 0.872 133 V CB 1.679 33.515 31.823 0.023 0.000 0.998 133 V HN 0.553 nan 8.190 nan 0.000 0.423 134 E N 3.505 123.733 120.200 0.045 0.000 2.227 134 E HA 0.662 5.010 4.350 -0.004 0.000 0.282 134 E C -1.589 175.027 176.600 0.027 0.000 1.015 134 E CA -0.356 56.070 56.400 0.043 0.000 0.823 134 E CB 1.809 31.538 29.700 0.048 0.000 1.081 134 E HN 0.495 nan 8.360 nan 0.000 0.396 135 V N 5.645 125.571 119.914 0.019 0.000 2.686 135 V HA 0.227 4.345 4.120 -0.004 0.000 0.306 135 V C -0.166 175.929 176.094 0.001 0.000 1.065 135 V CA -0.984 61.320 62.300 0.006 0.000 0.894 135 V CB 1.841 33.655 31.823 -0.015 0.000 1.004 135 V HN 0.730 nan 8.190 nan 0.000 0.424 136 I N 6.111 126.686 120.570 0.008 0.000 2.741 136 I HA 0.062 4.230 4.170 -0.004 0.000 0.288 136 I C -1.149 174.961 176.117 -0.011 0.000 1.192 136 I CA -1.195 60.107 61.300 0.004 0.000 1.426 136 I CB 0.796 38.801 38.000 0.009 0.000 1.367 136 I HN 0.471 nan 8.210 nan 0.000 0.563 137 P HA -0.184 nan 4.420 nan 0.000 0.216 137 P C 1.848 179.126 177.300 -0.037 0.000 1.150 137 P CA 1.385 64.461 63.100 -0.040 0.000 0.837 137 P CB 0.003 31.692 31.700 -0.018 0.000 0.786 138 M N -2.344 117.246 119.600 -0.016 0.000 2.539 138 M HA 0.031 4.509 4.480 -0.004 0.000 0.261 138 M C 1.479 177.779 176.300 -0.001 0.000 1.069 138 M CA 2.094 57.388 55.300 -0.011 0.000 1.081 138 M CB -0.598 31.996 32.600 -0.010 0.000 1.412 138 M HN -0.177 nan 8.290 nan 0.000 0.482 139 A N 0.325 123.151 122.820 0.010 0.000 2.390 139 A HA 0.209 4.527 4.320 -0.004 0.000 0.232 139 A C 2.106 179.730 177.584 0.066 0.000 1.233 139 A CA -0.193 51.884 52.037 0.067 0.000 0.907 139 A CB -0.449 18.603 19.000 0.087 0.000 0.967 139 A HN 0.590 nan 8.150 nan 0.000 0.512 140 R N 0.928 121.414 120.500 -0.024 0.000 2.083 140 R HA -0.162 4.176 4.340 -0.004 0.000 0.237 140 R C 2.396 178.661 176.300 -0.059 0.000 1.137 140 R CA 2.246 58.290 56.100 -0.094 0.000 0.951 140 R CB -0.199 29.951 30.300 -0.250 0.000 0.851 140 R HN 0.593 nan 8.270 nan 0.000 0.434 141 S N -0.627 115.058 115.700 -0.024 0.000 2.383 141 S HA -0.214 4.254 4.470 -0.004 0.000 0.227 141 S C 1.962 176.576 174.600 0.023 0.000 1.026 141 S CA 1.024 59.222 58.200 -0.004 0.000 0.981 141 S CB -0.731 62.478 63.200 0.014 0.000 0.818 141 S HN 0.589 nan 8.310 nan 0.000 0.472 142 Y N 2.414 122.695 120.300 -0.031 0.000 2.070 142 Y HA -0.171 4.376 4.550 -0.005 0.000 0.280 142 Y C 2.332 178.221 175.900 -0.017 0.000 1.148 142 Y CA 2.018 60.105 58.100 -0.021 0.000 1.125 142 Y CB -0.583 37.865 38.460 -0.020 0.000 0.975 142 Y HN 0.146 nan 8.280 nan 0.000 0.492 143 V N 0.817 120.597 119.914 -0.223 0.000 2.343 143 V HA -0.356 3.762 4.120 -0.004 0.000 0.247 143 V C 2.708 178.669 176.094 -0.221 0.000 1.051 143 V CA 1.782 63.916 62.300 -0.275 0.000 1.036 143 V CB -1.621 30.157 31.823 -0.074 0.000 0.654 143 V HN 0.630 nan 8.190 nan 0.000 0.451 144 A N -0.113 122.626 122.820 -0.134 0.000 1.908 144 A HA -0.253 4.065 4.320 -0.004 0.000 0.218 144 A C 2.392 179.915 177.584 -0.103 0.000 1.181 144 A CA 1.938 53.923 52.037 -0.086 0.000 0.627 144 A CB -0.544 18.430 19.000 -0.043 0.000 0.818 144 A HN 0.490 nan 8.150 nan 0.000 0.445 145 R N -0.932 119.487 120.500 -0.135 0.000 2.091 145 R HA -0.143 4.194 4.340 -0.004 0.000 0.238 145 R C 2.325 178.530 176.300 -0.159 0.000 1.136 145 R CA 1.498 57.524 56.100 -0.122 0.000 0.959 145 R CB -0.264 29.973 30.300 -0.105 0.000 0.856 145 R HN 0.560 nan 8.270 nan 0.000 0.437 146 Q N 0.418 120.051 119.800 -0.279 0.000 2.172 146 Q HA -0.052 4.286 4.340 -0.004 0.000 0.200 146 Q C 2.255 178.172 176.000 -0.138 0.000 0.964 146 Q CA 1.043 56.697 55.803 -0.248 0.000 0.855 146 Q CB -0.061 28.432 28.738 -0.409 0.000 0.918 146 Q HN 0.384 nan 8.270 nan 0.000 0.444 147 L N -0.344 120.808 121.223 -0.119 0.000 2.109 147 L HA -0.122 4.215 4.340 -0.004 0.000 0.207 147 L C 2.393 179.241 176.870 -0.037 0.000 1.086 147 L CA 0.474 55.277 54.840 -0.062 0.000 0.760 147 L CB -0.498 41.533 42.059 -0.046 0.000 0.910 147 L HN -0.017 nan 8.230 nan 0.000 0.437 148 V N 0.231 120.121 119.914 -0.039 0.000 2.255 148 V HA -0.343 3.774 4.120 -0.004 0.000 0.247 148 V C 2.443 178.524 176.094 -0.021 0.000 1.051 148 V CA 1.940 64.228 62.300 -0.021 0.000 1.018 148 V CB -0.581 31.229 31.823 -0.021 0.000 0.641 148 V HN 0.443 nan 8.190 nan 0.000 0.445 149 K N -0.240 120.139 120.400 -0.034 0.000 2.211 149 K HA -0.097 4.221 4.320 -0.004 0.000 0.204 149 K C 1.736 178.325 176.600 -0.018 0.000 1.047 149 K CA 1.174 57.445 56.287 -0.026 0.000 0.935 149 K CB -0.241 32.239 32.500 -0.034 0.000 0.728 149 K HN 0.405 nan 8.250 nan 0.000 0.452 150 L N -0.328 120.883 121.223 -0.021 0.000 2.591 150 L HA 0.124 4.462 4.340 -0.004 0.000 0.228 150 L C 0.914 177.781 176.870 -0.004 0.000 1.133 150 L CA 0.171 55.004 54.840 -0.013 0.000 0.880 150 L CB 0.207 42.257 42.059 -0.016 0.000 1.033 150 L HN 0.406 nan 8.230 nan 0.000 0.450 151 G N -0.131 108.668 108.800 -0.002 0.000 2.131 151 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.223 151 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.223 151 G C 0.349 175.257 174.900 0.014 0.000 0.990 151 G CA -0.243 44.860 45.100 0.006 0.000 0.671 151 G HN 0.499 nan 8.290 nan 0.000 0.521 152 G N -0.749 108.059 108.800 0.012 0.000 2.461 152 G HA2 0.570 4.528 3.960 -0.004 0.000 0.329 152 G HA3 0.570 4.528 3.960 -0.004 0.000 0.329 152 G C -1.045 173.877 174.900 0.037 0.000 1.170 152 G CA 0.175 45.291 45.100 0.027 0.000 0.935 152 G HN 0.391 nan 8.290 nan 0.000 0.492 153 D N 0.614 121.057 120.400 0.072 0.000 2.446 153 D HA 0.432 5.069 4.640 -0.004 0.000 0.251 153 D C -2.434 173.944 176.300 0.130 0.000 1.137 153 D CA -1.900 52.151 54.000 0.085 0.000 0.890 153 D CB 1.844 42.697 40.800 0.088 0.000 1.071 153 D HN 0.058 nan 8.370 nan 0.000 0.528 154 P HA 0.302 nan 4.420 nan 0.000 0.285 154 P C -0.630 176.751 177.300 0.135 0.000 1.259 154 P CA -0.599 62.561 63.100 0.099 0.000 0.794 154 P CB 1.086 32.814 31.700 0.046 0.000 0.940 155 C N 3.977 123.391 119.300 0.190 0.000 2.322 155 C HA 0.298 4.756 4.460 -0.004 0.000 0.324 155 C C -0.166 174.958 174.990 0.224 0.000 1.249 155 C CA -0.659 58.478 59.018 0.198 0.000 1.453 155 C CB -0.516 27.361 27.740 0.229 0.000 2.145 155 C HN 0.536 nan 8.230 nan 0.000 0.466 156 Y N 3.779 124.112 120.300 0.056 0.000 2.650 156 Y HA 0.120 4.669 4.550 -0.003 0.000 0.331 156 Y C 0.977 176.904 175.900 0.045 0.000 1.165 156 Y CA 0.028 58.154 58.100 0.043 0.000 1.473 156 Y CB 0.154 38.634 38.460 0.033 0.000 1.224 156 Y HN 0.674 nan 8.280 nan 0.000 0.533 157 R N 6.387 127.023 120.500 0.226 0.000 2.605 157 R HA 0.067 4.405 4.340 -0.004 0.000 0.271 157 R C -0.291 175.880 176.300 -0.216 0.000 1.418 157 R CA 0.026 56.139 56.100 0.021 0.000 1.102 157 R CB -0.199 30.159 30.300 0.096 0.000 1.131 157 R HN 0.764 nan 8.270 nan 0.000 0.554 158 E N 0.698 120.628 120.200 -0.450 0.000 2.349 158 E HA 0.179 4.527 4.350 -0.004 0.000 0.262 158 E C 0.789 177.241 176.600 -0.246 0.000 1.088 158 E CA 0.362 56.389 56.400 -0.622 0.000 0.899 158 E CB 1.084 30.430 29.700 -0.590 0.000 1.044 158 E HN 0.783 nan 8.360 nan 0.000 0.420 159 G N 0.313 109.012 108.800 -0.167 0.000 2.176 159 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.253 159 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.253 159 G C 0.063 174.951 174.900 -0.020 0.000 0.979 159 G CA 0.301 45.360 45.100 -0.068 0.000 0.641 159 G HN 0.657 nan 8.290 nan 0.000 0.530 160 V N -1.423 118.490 119.914 -0.001 0.000 3.049 160 V HA 0.909 5.027 4.120 -0.004 0.000 0.309 160 V C 0.041 176.181 176.094 0.076 0.000 1.148 160 V CA -0.875 61.445 62.300 0.035 0.000 0.990 160 V CB 2.113 33.954 31.823 0.030 0.000 1.039 160 V HN 1.122 nan 8.190 nan 0.000 0.430 161 I N -0.025 120.587 120.570 0.070 0.000 3.206 161 I HA 0.899 5.066 4.170 -0.004 0.000 0.313 161 I C 0.414 176.569 176.117 0.063 0.000 1.103 161 I CA -0.537 60.810 61.300 0.079 0.000 0.985 161 I CB 2.234 40.276 38.000 0.070 0.000 1.240 161 I HN 0.875 nan 8.210 nan 0.000 0.464 162 T N -1.610 112.981 114.554 0.061 0.000 2.788 162 T HA 0.163 4.511 4.350 -0.004 0.000 0.280 162 T C 0.674 175.400 174.700 0.043 0.000 0.984 162 T CA 0.194 62.326 62.100 0.053 0.000 0.972 162 T CB 0.887 69.787 68.868 0.052 0.000 1.039 162 T HN 0.790 nan 8.240 nan 0.000 0.530 163 D N 0.352 120.775 120.400 0.039 0.000 2.221 163 D HA -0.183 4.454 4.640 -0.004 0.000 0.204 163 D C 1.375 177.692 176.300 0.028 0.000 0.982 163 D CA 1.067 55.085 54.000 0.032 0.000 0.857 163 D CB -0.579 40.239 40.800 0.029 0.000 0.934 163 D HN 0.621 nan 8.370 nan 0.000 0.475 164 N N 0.154 118.871 118.700 0.029 0.000 2.494 164 N HA 0.034 4.772 4.740 -0.004 0.000 0.182 164 N C 1.526 177.051 175.510 0.025 0.000 1.076 164 N CA 1.046 54.111 53.050 0.024 0.000 0.908 164 N CB 0.403 38.904 38.487 0.023 0.000 0.967 164 N HN 0.502 nan 8.380 nan 0.000 0.449 165 G N 0.785 109.604 108.800 0.032 0.000 2.144 165 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.218 165 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.218 165 G C -0.130 174.793 174.900 0.038 0.000 0.988 165 G CA -0.442 44.679 45.100 0.035 0.000 0.659 165 G HN 0.255 nan 8.290 nan 0.000 0.522 166 N N 0.032 118.754 118.700 0.037 0.000 2.424 166 N HA 0.540 5.277 4.740 -0.004 0.000 0.257 166 N C 0.840 176.383 175.510 0.055 0.000 1.250 166 N CA 0.478 53.550 53.050 0.036 0.000 0.946 166 N CB 1.682 40.188 38.487 0.031 0.000 1.175 166 N HN 0.806 nan 8.380 nan 0.000 0.477 167 V N -1.512 118.429 119.914 0.044 0.000 3.096 167 V HA 0.592 4.710 4.120 -0.004 0.000 0.319 167 V C -0.067 176.076 176.094 0.081 0.000 1.082 167 V CA -0.757 61.594 62.300 0.085 0.000 1.022 167 V CB 1.493 33.318 31.823 0.003 0.000 1.103 167 V HN 0.333 nan 8.190 nan 0.000 0.455 168 I N 2.386 123.044 120.570 0.147 0.000 2.436 168 I HA 0.507 4.675 4.170 -0.004 0.000 0.289 168 I C -0.503 175.707 176.117 0.155 0.000 1.010 168 I CA -0.576 60.797 61.300 0.123 0.000 1.098 168 I CB 1.622 39.693 38.000 0.118 0.000 1.266 168 I HN 0.606 nan 8.210 nan 0.000 0.434 169 L N 5.316 126.595 121.223 0.093 0.000 2.296 169 L HA 0.443 4.780 4.340 -0.004 0.000 0.286 169 L C -0.339 176.566 176.870 0.058 0.000 1.023 169 L CA -0.679 54.217 54.840 0.094 0.000 0.812 169 L CB 1.413 43.500 42.059 0.046 0.000 1.223 169 L HN 0.394 nan 8.230 nan 0.000 0.421 170 D N 3.373 123.805 120.400 0.054 0.000 2.317 170 D HA 0.256 4.893 4.640 -0.004 0.000 0.234 170 D C -0.422 175.809 176.300 -0.114 0.000 1.112 170 D CA -0.160 53.797 54.000 -0.071 0.000 0.840 170 D CB 2.485 43.203 40.800 -0.138 0.000 1.078 170 D HN 0.073 nan 8.370 nan 0.000 0.486 171 V N 3.795 123.616 119.914 -0.155 0.000 2.364 171 V HA 0.210 4.328 4.120 -0.004 0.000 0.272 171 V C -0.313 175.677 176.094 -0.173 0.000 1.036 171 V CA -0.667 61.589 62.300 -0.073 0.000 0.880 171 V CB -0.246 31.562 31.823 -0.025 0.000 0.991 171 V HN 0.328 nan 8.190 nan 0.000 0.460 172 Y N 1.735 122.033 120.300 -0.004 0.000 2.403 172 Y HA 0.654 5.202 4.550 -0.004 0.000 0.323 172 Y C 1.353 177.251 175.900 -0.004 0.000 1.226 172 Y CA 0.293 58.386 58.100 -0.012 0.000 1.235 172 Y CB 1.593 40.036 38.460 -0.027 0.000 1.248 172 Y HN 0.811 nan 8.280 nan 0.000 0.489 173 G N 1.107 110.005 108.800 0.164 0.000 2.132 173 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.234 173 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.234 173 G C -0.294 174.640 174.900 0.057 0.000 0.989 173 G CA -0.326 44.831 45.100 0.095 0.000 0.676 173 G HN 0.428 nan 8.290 nan 0.000 0.522 174 M N -0.165 119.463 119.600 0.047 0.000 2.318 174 M HA 0.440 4.918 4.480 -0.004 0.000 0.347 174 M C 0.254 176.570 176.300 0.027 0.000 1.175 174 M CA -0.118 55.200 55.300 0.030 0.000 1.075 174 M CB 1.452 34.064 32.600 0.020 0.000 1.614 174 M HN 0.014 nan 8.290 nan 0.000 0.456 175 K N 3.681 124.093 120.400 0.019 0.000 2.423 175 K HA 0.444 4.761 4.320 -0.004 0.000 0.234 175 K C -0.804 175.802 176.600 0.009 0.000 1.051 175 K CA -0.106 56.191 56.287 0.016 0.000 1.021 175 K CB 0.358 32.867 32.500 0.014 0.000 1.474 175 K HN 0.616 nan 8.250 nan 0.000 0.474 176 I N 3.178 123.753 120.570 0.008 0.000 2.270 176 I HA -0.065 4.102 4.170 -0.004 0.000 0.294 176 I C 1.727 177.840 176.117 -0.006 0.000 1.164 176 I CA -0.033 61.267 61.300 0.001 0.000 1.680 176 I CB -0.216 37.786 38.000 0.003 0.000 1.494 176 I HN 0.596 nan 8.210 nan 0.000 0.767 177 T N -0.212 114.338 114.554 -0.007 0.000 2.951 177 T HA -0.083 4.265 4.350 -0.004 0.000 0.268 177 T C 1.073 175.762 174.700 -0.019 0.000 1.073 177 T CA 0.730 62.824 62.100 -0.011 0.000 1.134 177 T CB -0.045 68.819 68.868 -0.007 0.000 0.884 177 T HN 0.365 nan 8.240 nan 0.000 0.479 178 N N 1.898 120.586 118.700 -0.020 0.000 2.851 178 N HA 0.374 5.111 4.740 -0.004 0.000 0.248 178 N C -2.468 173.017 175.510 -0.041 0.000 1.221 178 N CA -2.357 50.674 53.050 -0.031 0.000 0.847 178 N CB 1.707 40.180 38.487 -0.024 0.000 1.150 178 N HN 0.059 nan 8.380 nan 0.000 0.507 179 P HA -0.072 nan 4.420 nan 0.000 0.220 179 P C 0.959 178.203 177.300 -0.093 0.000 1.148 179 P CA 1.162 64.228 63.100 -0.057 0.000 0.803 179 P CB 0.603 32.268 31.700 -0.060 0.000 0.782 180 K N -0.341 119.966 120.400 -0.155 0.000 2.062 180 K HA -0.148 4.170 4.320 -0.004 0.000 0.205 180 K C 2.319 178.851 176.600 -0.113 0.000 1.051 180 K CA 1.080 57.183 56.287 -0.306 0.000 0.941 180 K CB -0.345 31.890 32.500 -0.441 0.000 0.719 180 K HN 0.137 nan 8.250 nan 0.000 0.440 181 Q N 0.964 120.734 119.800 -0.050 0.000 2.045 181 Q HA -0.211 4.127 4.340 -0.004 0.000 0.206 181 Q C 2.130 178.138 176.000 0.013 0.000 0.991 181 Q CA 1.521 57.327 55.803 0.004 0.000 0.851 181 Q CB -0.071 28.665 28.738 -0.003 0.000 0.911 181 Q HN 0.166 nan 8.270 nan 0.000 0.418 182 L N 0.853 122.075 121.223 -0.002 0.000 2.141 182 L HA -0.118 4.220 4.340 -0.004 0.000 0.209 182 L C 2.099 178.979 176.870 0.016 0.000 1.094 182 L CA 1.915 56.758 54.840 0.005 0.000 0.763 182 L CB -0.488 41.571 42.059 0.000 0.000 0.908 182 L HN 0.316 nan 8.230 nan 0.000 0.437 183 E N -0.603 119.609 120.200 0.020 0.000 2.058 183 E HA -0.266 4.081 4.350 -0.004 0.000 0.194 183 E C 1.622 178.259 176.600 0.061 0.000 0.997 183 E CA 1.690 58.117 56.400 0.044 0.000 0.801 183 E CB -0.005 29.734 29.700 0.064 0.000 0.746 183 E HN 0.534 nan 8.360 nan 0.000 0.450 184 D N 0.259 120.711 120.400 0.088 0.000 2.097 184 D HA -0.175 4.462 4.640 -0.004 0.000 0.195 184 D C 2.078 178.400 176.300 0.037 0.000 0.989 184 D CA 1.103 55.148 54.000 0.075 0.000 0.827 184 D CB -0.344 40.514 40.800 0.098 0.000 0.966 184 D HN 0.300 nan 8.370 nan 0.000 0.456 185 Q N -0.128 119.690 119.800 0.030 0.000 2.096 185 Q HA -0.093 4.245 4.340 -0.004 0.000 0.204 185 Q C 2.413 178.420 176.000 0.012 0.000 0.982 185 Q CA 0.925 56.739 55.803 0.017 0.000 0.850 185 Q CB -0.006 28.739 28.738 0.011 0.000 0.901 185 Q HN 0.356 nan 8.270 nan 0.000 0.422 186 I N 0.211 120.788 120.570 0.012 0.000 2.333 186 I HA -0.210 3.957 4.170 -0.004 0.000 0.246 186 I C 1.622 177.746 176.117 0.012 0.000 1.106 186 I CA 0.830 62.134 61.300 0.006 0.000 1.411 186 I CB -0.270 37.733 38.000 0.006 0.000 1.082 186 I HN 0.226 nan 8.210 nan 0.000 0.420 187 N N 0.824 119.532 118.700 0.013 0.000 2.348 187 N HA -0.141 4.597 4.740 -0.004 0.000 0.185 187 N C 1.474 176.990 175.510 0.011 0.000 1.019 187 N CA 0.934 53.988 53.050 0.007 0.000 0.880 187 N CB -0.037 38.449 38.487 -0.001 0.000 0.965 187 N HN 0.324 nan 8.380 nan 0.000 0.437 188 A N 0.312 123.142 122.820 0.017 0.000 2.345 188 A HA 0.206 4.524 4.320 -0.004 0.000 0.225 188 A C 0.495 178.105 177.584 0.044 0.000 1.243 188 A CA -0.226 51.824 52.037 0.023 0.000 0.875 188 A CB 0.072 19.084 19.000 0.020 0.000 0.929 188 A HN 0.123 nan 8.150 nan 0.000 0.502 189 I N 1.701 122.302 120.570 0.050 0.000 2.337 189 I HA 0.200 4.368 4.170 -0.004 0.000 0.291 189 I C -2.453 173.744 176.117 0.133 0.000 1.046 189 I CA -2.125 59.234 61.300 0.099 0.000 1.324 189 I CB 1.100 39.124 38.000 0.040 0.000 1.409 189 I HN -0.012 nan 8.210 nan 0.000 0.494 190 P HA 0.022 nan 4.420 nan 0.000 0.262 190 P C 0.903 178.296 177.300 0.155 0.000 1.182 190 P CA 0.774 63.941 63.100 0.111 0.000 0.761 190 P CB 0.625 32.346 31.700 0.036 0.000 0.795 191 G N 1.309 110.158 108.800 0.081 0.000 2.232 191 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.226 191 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.226 191 G C 0.111 175.045 174.900 0.058 0.000 0.996 191 G CA -0.203 44.943 45.100 0.076 0.000 0.626 191 G HN 0.539 nan 8.290 nan 0.000 0.509 192 V N 1.715 121.664 119.914 0.058 0.000 2.585 192 V HA 0.312 4.430 4.120 -0.004 0.000 0.296 192 V C 1.763 177.870 176.094 0.022 0.000 1.035 192 V CA 0.578 62.898 62.300 0.033 0.000 1.084 192 V CB 1.464 33.303 31.823 0.026 0.000 0.953 192 V HN 0.210 nan 8.190 nan 0.000 0.483 193 V N 3.868 123.793 119.914 0.018 0.000 2.391 193 V HA 0.119 4.237 4.120 -0.004 0.000 0.237 193 V C 0.773 176.870 176.094 0.005 0.000 1.046 193 V CA 1.214 63.521 62.300 0.012 0.000 1.053 193 V CB 0.189 32.021 31.823 0.016 0.000 0.704 193 V HN 0.924 nan 8.190 nan 0.000 0.475 194 T N -0.075 114.486 114.554 0.013 0.000 2.956 194 T HA 0.552 4.899 4.350 -0.004 0.000 0.312 194 T C -1.286 173.428 174.700 0.023 0.000 1.151 194 T CA -0.205 61.898 62.100 0.006 0.000 1.024 194 T CB 2.600 71.475 68.868 0.011 0.000 1.140 194 T HN 0.063 nan 8.240 nan 0.000 0.473 195 V N 1.889 121.811 119.914 0.015 0.000 2.483 195 V HA 0.732 4.850 4.120 -0.004 0.000 0.295 195 V C 1.047 177.190 176.094 0.082 0.000 1.035 195 V CA -0.213 62.113 62.300 0.042 0.000 0.896 195 V CB 1.539 33.381 31.823 0.031 0.000 0.986 195 V HN 1.103 nan 8.190 nan 0.000 0.447 196 G N 6.313 115.197 108.800 0.140 0.000 3.186 196 G HA2 0.127 4.085 3.960 -0.004 0.000 0.214 196 G HA3 0.127 4.085 3.960 -0.004 0.000 0.214 196 G C 0.259 175.327 174.900 0.281 0.000 1.222 196 G CA -0.123 45.130 45.100 0.255 0.000 0.921 196 G HN 0.561 nan 8.290 nan 0.000 0.504 197 L N 0.706 122.052 121.223 0.205 0.000 2.257 197 L HA 0.396 4.733 4.340 -0.004 0.000 0.290 197 L C -0.645 176.357 176.870 0.220 0.000 1.044 197 L CA -0.781 54.166 54.840 0.179 0.000 0.810 197 L CB 1.094 43.196 42.059 0.071 0.000 1.193 197 L HN -0.003 nan 8.230 nan 0.000 0.425 198 F N 2.846 122.767 119.950 -0.048 0.000 2.344 198 F HA 0.363 4.889 4.527 -0.002 0.000 0.344 198 F C 0.769 176.509 175.800 -0.100 0.000 1.140 198 F CA -0.365 57.599 58.000 -0.061 0.000 1.256 198 F CB 0.932 39.870 39.000 -0.103 0.000 1.573 198 F HN 0.515 nan 8.300 nan 0.000 0.547 199 A N 0.702 123.538 122.820 0.027 0.000 1.988 199 A HA 0.055 4.372 4.320 -0.004 0.000 0.201 199 A C 2.037 179.541 177.584 -0.133 0.000 1.410 199 A CA 0.275 52.265 52.037 -0.079 0.000 0.832 199 A CB -0.260 18.655 19.000 -0.142 0.000 0.981 199 A HN 0.523 nan 8.150 nan 0.000 0.492 200 H N -0.478 118.573 119.070 -0.032 0.000 2.387 200 H HA 0.023 4.578 4.556 -0.003 0.000 0.299 200 H C 0.603 175.912 175.328 -0.032 0.000 1.090 200 H CA 1.285 57.312 56.048 -0.035 0.000 1.332 200 H CB 0.206 29.941 29.762 -0.045 0.000 1.386 200 H HN 0.149 nan 8.280 nan 0.000 0.516 201 R N 1.340 121.881 120.500 0.068 0.000 2.435 201 R HA 0.361 4.699 4.340 -0.004 0.000 0.308 201 R C -0.387 175.932 176.300 0.032 0.000 0.975 201 R CA -0.193 55.936 56.100 0.047 0.000 0.867 201 R CB 1.197 31.522 30.300 0.042 0.000 1.171 201 R HN 0.278 nan 8.270 nan 0.000 0.470 202 G N 1.506 110.285 108.800 -0.034 0.000 3.107 202 G HA2 0.613 4.571 3.960 -0.004 0.000 0.232 202 G HA3 0.613 4.571 3.960 -0.004 0.000 0.232 202 G C -1.018 173.691 174.900 -0.319 0.000 1.339 202 G CA -0.468 44.534 45.100 -0.164 0.000 1.033 202 G HN 0.639 nan 8.290 nan 0.000 0.567 203 A N -0.652 121.902 122.820 -0.443 0.000 2.462 203 A HA 0.418 4.735 4.320 -0.004 0.000 0.243 203 A C 0.608 178.131 177.584 -0.101 0.000 1.076 203 A CA 0.106 51.928 52.037 -0.358 0.000 0.773 203 A CB 0.248 19.071 19.000 -0.295 0.000 1.010 203 A HN 0.541 nan 8.150 nan 0.000 0.493 204 D N 0.368 120.772 120.400 0.007 0.000 2.394 204 D HA 0.156 4.794 4.640 -0.004 0.000 0.226 204 D C -0.281 175.999 176.300 -0.032 0.000 0.990 204 D CA 1.171 55.171 54.000 0.001 0.000 0.902 204 D CB 0.633 41.451 40.800 0.029 0.000 1.038 204 D HN 0.250 nan 8.370 nan 0.000 0.499 205 V N 1.638 121.518 119.914 -0.057 0.000 2.623 205 V HA 0.291 4.409 4.120 -0.004 0.000 0.304 205 V C -0.462 175.592 176.094 -0.067 0.000 1.054 205 V CA -0.719 61.525 62.300 -0.094 0.000 0.882 205 V CB 2.812 34.466 31.823 -0.282 0.000 1.002 205 V HN -0.252 nan 8.190 nan 0.000 0.424 206 V N 6.324 126.216 119.914 -0.037 0.000 2.378 206 V HA 0.530 4.648 4.120 -0.004 0.000 0.288 206 V C -0.277 175.813 176.094 -0.008 0.000 1.016 206 V CA -0.352 61.931 62.300 -0.029 0.000 0.840 206 V CB 1.761 33.563 31.823 -0.036 0.000 0.994 206 V HN 0.684 nan 8.190 nan 0.000 0.431 207 I N 4.337 124.904 120.570 -0.005 0.000 2.339 207 I HA 0.444 4.612 4.170 -0.004 0.000 0.290 207 I C 0.007 176.134 176.117 0.016 0.000 0.994 207 I CA -0.160 61.153 61.300 0.022 0.000 1.191 207 I CB 1.862 39.885 38.000 0.038 0.000 1.343 207 I HN 0.493 nan 8.210 nan 0.000 0.458 208 T N 4.209 118.776 114.554 0.021 0.000 2.797 208 T HA 0.421 4.769 4.350 -0.004 0.000 0.279 208 T C 0.427 175.142 174.700 0.025 0.000 0.991 208 T CA -0.629 61.481 62.100 0.016 0.000 0.979 208 T CB 1.677 70.550 68.868 0.008 0.000 0.943 208 T HN 0.752 nan 8.240 nan 0.000 0.444 209 G N 2.456 111.272 108.800 0.028 0.000 2.442 209 G HA2 0.509 4.467 3.960 -0.004 0.000 0.249 209 G HA3 0.509 4.467 3.960 -0.004 0.000 0.249 209 G C -0.027 174.884 174.900 0.018 0.000 1.263 209 G CA -0.368 44.749 45.100 0.029 0.000 0.846 209 G HN 0.853 nan 8.290 nan 0.000 0.555 210 T N 0.478 115.040 114.554 0.013 0.000 2.864 210 T HA 0.568 4.916 4.350 -0.004 0.000 0.299 210 T C -2.084 172.617 174.700 0.001 0.000 1.166 210 T CA -1.418 60.687 62.100 0.008 0.000 1.007 210 T CB 2.130 71.003 68.868 0.008 0.000 1.219 210 T HN 0.158 nan 8.240 nan 0.000 0.506 211 P HA -0.134 nan 4.420 nan 0.000 0.216 211 P C 0.259 177.552 177.300 -0.011 0.000 1.167 211 P CA 1.372 64.469 63.100 -0.005 0.000 0.933 211 P CB 0.079 31.777 31.700 -0.004 0.000 0.793 212 E N -0.490 119.705 120.200 -0.009 0.000 2.070 212 E HA 0.475 4.823 4.350 -0.004 0.000 0.261 212 E C 0.460 177.056 176.600 -0.007 0.000 0.926 212 E CA 0.084 56.477 56.400 -0.012 0.000 0.760 212 E CB -0.326 29.368 29.700 -0.011 0.000 1.133 212 E HN 0.318 nan 8.360 nan 0.000 0.420 213 G N 2.943 111.738 108.800 -0.009 0.000 2.527 213 G HA2 0.177 4.134 3.960 -0.004 0.000 0.227 213 G HA3 0.177 4.134 3.960 -0.004 0.000 0.227 213 G C -0.606 174.303 174.900 0.014 0.000 1.291 213 G CA -0.313 44.787 45.100 0.001 0.000 0.904 213 G HN 1.180 nan 8.290 nan 0.000 0.577 214 A N -0.447 122.389 122.820 0.026 0.000 2.547 214 A HA 0.717 5.035 4.320 -0.004 0.000 0.279 214 A C -0.345 177.263 177.584 0.040 0.000 1.088 214 A CA 0.719 52.779 52.037 0.039 0.000 0.796 214 A CB 1.182 20.218 19.000 0.061 0.000 1.308 214 A HN 1.223 nan 8.150 nan 0.000 0.415 215 K N 3.117 123.536 120.400 0.032 0.000 2.322 215 K HA 0.546 4.864 4.320 -0.004 0.000 0.283 215 K C -0.766 175.859 176.600 0.041 0.000 1.042 215 K CA -0.087 56.219 56.287 0.031 0.000 0.958 215 K CB 0.379 32.892 32.500 0.021 0.000 0.984 215 K HN 0.632 nan 8.250 nan 0.000 0.473 216 I N 4.674 125.274 120.570 0.050 0.000 2.362 216 I HA 0.148 4.316 4.170 -0.004 0.000 0.289 216 I C -0.434 175.716 176.117 0.056 0.000 0.994 216 I CA -0.598 60.745 61.300 0.071 0.000 1.158 216 I CB 1.742 39.808 38.000 0.110 0.000 1.315 216 I HN 0.668 nan 8.210 nan 0.000 0.451 217 E N 6.425 126.651 120.200 0.042 0.000 2.103 217 E HA 0.288 4.635 4.350 -0.004 0.000 0.254 217 E C -0.528 176.091 176.600 0.031 0.000 0.940 217 E CA -0.299 56.118 56.400 0.029 0.000 0.771 217 E CB 1.385 31.091 29.700 0.010 0.000 1.153 217 E HN 0.533 nan 8.360 nan 0.000 0.428 218 E N 0.000 120.231 120.200 0.051 0.000 2.725 218 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 218 E CA 0.000 56.434 56.400 0.056 0.000 0.976 218 E CB 0.000 29.760 29.700 0.100 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440