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 1kvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSVATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.389 176.300 0.148 0.000 1.140 1 M CA 0.000 55.428 55.300 0.214 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 R N 1.235 121.776 120.500 0.067 0.000 2.198 2 R HA 0.643 4.983 4.340 -0.000 0.000 0.339 2 R C -1.102 175.208 176.300 0.016 0.000 1.020 2 R CA -0.553 55.578 56.100 0.052 0.000 0.864 2 R CB 1.600 31.931 30.300 0.052 0.000 1.105 2 R HN 0.451 nan 8.270 nan 0.000 0.463 3 V N 5.216 125.135 119.914 0.007 0.000 2.656 3 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 3 V C -1.285 174.803 176.094 -0.011 0.000 1.051 3 V CA -1.136 61.153 62.300 -0.018 0.000 0.893 3 V CB 1.957 33.743 31.823 -0.061 0.000 0.999 3 V HN 0.612 nan 8.190 nan 0.000 0.426 4 L N 7.259 128.479 121.223 -0.006 0.000 2.275 4 L HA 0.685 5.024 4.340 -0.000 0.000 0.288 4 L C -0.659 176.225 176.870 0.023 0.000 1.046 4 L CA 0.230 55.070 54.840 0.000 0.000 0.805 4 L CB 1.628 43.698 42.059 0.018 0.000 1.193 4 L HN 0.544 nan 8.230 nan 0.000 0.426 5 V N 4.464 124.408 119.914 0.050 0.000 2.304 5 V HA 0.345 4.465 4.120 -0.000 0.000 0.278 5 V C 0.381 176.571 176.094 0.160 0.000 1.018 5 V CA -0.399 61.972 62.300 0.118 0.000 0.814 5 V CB 1.106 33.028 31.823 0.165 0.000 1.021 5 V HN 0.911 nan 8.190 nan 0.000 0.440 6 T N 1.058 115.722 114.554 0.184 0.000 2.899 6 T HA 0.493 4.843 4.350 -0.000 0.000 0.295 6 T C 1.278 176.140 174.700 0.271 0.000 1.033 6 T CA 0.496 62.728 62.100 0.221 0.000 1.084 6 T CB 1.352 70.424 68.868 0.340 0.000 0.979 6 T HN 1.745 nan 8.240 nan 0.000 0.532 7 G N 1.151 110.078 108.800 0.212 0.000 2.168 7 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 7 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 7 G C 1.142 176.126 174.900 0.139 0.000 0.997 7 G CA 0.388 45.602 45.100 0.190 0.000 0.708 7 G HN 1.476 nan 8.290 nan 0.000 0.520 8 G N 0.527 109.418 108.800 0.152 0.000 2.485 8 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.221 8 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.221 8 G C 1.887 176.774 174.900 -0.022 0.000 1.115 8 G CA 1.850 46.993 45.100 0.073 0.000 0.751 8 G HN 1.566 nan 8.290 nan 0.000 0.567 9 S N -0.012 115.694 115.700 0.010 0.000 2.593 9 S HA 0.384 4.854 4.470 -0.000 0.000 0.217 9 S C 1.367 175.902 174.600 -0.108 0.000 0.966 9 S CA 0.131 58.279 58.200 -0.087 0.000 0.914 9 S CB 0.346 63.484 63.200 -0.102 0.000 0.776 9 S HN 0.501 nan 8.310 nan 0.000 0.523 10 G N 0.464 109.226 108.800 -0.063 0.000 2.535 10 G HA2 0.345 4.305 3.960 -0.000 0.000 0.282 10 G HA3 0.345 4.305 3.960 -0.000 0.000 0.282 10 G C 0.322 175.213 174.900 -0.015 0.000 1.350 10 G CA -0.489 44.597 45.100 -0.024 0.000 1.039 10 G HN 0.131 nan 8.290 nan 0.000 0.509 11 Y N 0.061 120.308 120.300 -0.089 0.000 1.974 11 Y HA -0.247 4.302 4.550 -0.000 0.000 0.255 11 Y C 2.682 178.499 175.900 -0.139 0.000 1.125 11 Y CA 2.214 60.268 58.100 -0.076 0.000 1.085 11 Y CB -0.665 37.764 38.460 -0.051 0.000 0.957 11 Y HN 0.273 nan 8.280 nan 0.000 0.484 12 I N 0.149 120.372 120.570 -0.579 0.000 2.286 12 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 12 I C 2.655 178.182 176.117 -0.983 0.000 1.115 12 I CA 1.396 62.186 61.300 -0.850 0.000 1.392 12 I CB -1.152 36.389 38.000 -0.765 0.000 1.065 12 I HN 0.452 nan 8.210 nan 0.000 0.418 13 G N 0.943 109.055 108.800 -1.146 0.000 2.418 13 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 13 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 13 G C 1.830 176.477 174.900 -0.422 0.000 1.158 13 G CA 1.079 45.530 45.100 -1.082 0.000 0.771 13 G HN 0.510 nan 8.290 nan 0.000 0.545 14 S N 0.796 116.332 115.700 -0.274 0.000 2.359 14 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 14 S C 2.067 176.539 174.600 -0.213 0.000 1.035 14 S CA 1.816 59.887 58.200 -0.215 0.000 1.018 14 S CB -0.814 62.248 63.200 -0.230 0.000 0.876 14 S HN 0.500 nan 8.310 nan 0.000 0.448 15 H N 1.692 120.620 119.070 -0.236 0.000 2.387 15 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 15 H C 2.470 177.719 175.328 -0.133 0.000 1.099 15 H CA 1.915 57.873 56.048 -0.151 0.000 1.315 15 H CB -1.023 28.630 29.762 -0.182 0.000 1.380 15 H HN 0.444 nan 8.280 nan 0.000 0.513 16 T N -0.577 113.907 114.554 -0.117 0.000 2.821 16 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 16 T C 2.364 177.066 174.700 0.004 0.000 1.046 16 T CA 1.309 63.371 62.100 -0.063 0.000 1.139 16 T CB -0.572 68.253 68.868 -0.071 0.000 0.871 16 T HN 0.464 nan 8.240 nan 0.000 0.454 17 C N 0.912 120.190 119.300 -0.036 0.000 2.429 17 C HA -0.016 4.443 4.460 -0.000 0.000 0.277 17 C C 2.823 177.813 174.990 -0.001 0.000 1.262 17 C CA 0.105 59.118 59.018 -0.008 0.000 1.733 17 C CB -1.198 26.517 27.740 -0.042 0.000 2.010 17 C HN 0.349 nan 8.230 nan 0.000 0.483 18 V N 0.954 120.850 119.914 -0.029 0.000 2.252 18 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 18 V C 2.666 178.789 176.094 0.048 0.000 1.056 18 V CA 2.036 64.332 62.300 -0.007 0.000 1.022 18 V CB -0.748 31.068 31.823 -0.012 0.000 0.641 18 V HN 0.555 nan 8.190 nan 0.000 0.445 19 Q N -0.662 119.179 119.800 0.068 0.000 2.135 19 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 19 Q C 2.221 178.290 176.000 0.115 0.000 0.981 19 Q CA 1.590 57.447 55.803 0.090 0.000 0.856 19 Q CB -0.531 28.264 28.738 0.095 0.000 0.902 19 Q HN 0.573 nan 8.270 nan 0.000 0.425 20 L N -0.007 121.286 121.223 0.118 0.000 2.005 20 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 20 L C 2.446 179.436 176.870 0.199 0.000 1.072 20 L CA 0.930 55.884 54.840 0.190 0.000 0.744 20 L CB -0.556 41.574 42.059 0.119 0.000 0.895 20 L HN 0.156 nan 8.230 nan 0.000 0.433 21 L N -0.942 120.343 121.223 0.105 0.000 2.012 21 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 21 L C 2.654 179.551 176.870 0.044 0.000 1.073 21 L CA 1.333 56.212 54.840 0.066 0.000 0.748 21 L CB -0.696 41.383 42.059 0.033 0.000 0.891 21 L HN 0.331 nan 8.230 nan 0.000 0.431 22 Q N -0.043 119.788 119.800 0.051 0.000 2.248 22 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 22 Q C 1.178 177.188 176.000 0.017 0.000 0.984 22 Q CA 1.368 57.194 55.803 0.038 0.000 0.875 22 Q CB -0.191 28.579 28.738 0.053 0.000 0.910 22 Q HN 0.465 nan 8.270 nan 0.000 0.433 23 N N -1.152 117.565 118.700 0.028 0.000 2.322 23 N HA 0.096 4.836 4.740 -0.000 0.000 0.194 23 N C 0.159 175.513 175.510 -0.259 0.000 1.126 23 N CA 0.685 53.702 53.050 -0.056 0.000 0.845 23 N CB 0.981 39.498 38.487 0.049 0.000 0.976 23 N HN 0.318 nan 8.380 nan 0.000 0.475 24 G N 0.215 108.922 108.800 -0.155 0.000 2.160 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 24 G C -0.237 174.529 174.900 -0.223 0.000 1.008 24 G CA -0.068 44.930 45.100 -0.169 0.000 0.724 24 G HN 0.415 nan 8.290 nan 0.000 0.514 25 H N 0.485 119.567 119.070 0.019 0.000 2.505 25 H HA 0.344 4.900 4.556 -0.000 0.000 0.355 25 H C -0.222 175.115 175.328 0.015 0.000 1.179 25 H CA -0.260 55.799 56.048 0.018 0.000 1.343 25 H CB 0.898 30.672 29.762 0.019 0.000 1.501 25 H HN 0.205 nan 8.280 nan 0.000 0.569 26 D N 1.865 122.357 120.400 0.154 0.000 2.313 26 D HA 0.176 4.815 4.640 -0.000 0.000 0.239 26 D C -0.255 176.083 176.300 0.063 0.000 1.142 26 D CA -0.235 53.817 54.000 0.087 0.000 0.847 26 D CB 1.572 42.419 40.800 0.079 0.000 1.082 26 D HN 0.065 nan 8.370 nan 0.000 0.480 27 V N 3.590 123.519 119.914 0.026 0.000 2.459 27 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 27 V C 0.034 176.089 176.094 -0.064 0.000 1.029 27 V CA -0.760 61.536 62.300 -0.007 0.000 0.874 27 V CB 1.668 33.493 31.823 0.003 0.000 0.985 27 V HN 0.304 nan 8.190 nan 0.000 0.438 28 I N 5.889 126.410 120.570 -0.081 0.000 2.411 28 I HA 0.457 4.627 4.170 -0.000 0.000 0.284 28 I C -0.180 175.891 176.117 -0.076 0.000 1.012 28 I CA 0.083 61.291 61.300 -0.153 0.000 1.119 28 I CB 1.448 39.269 38.000 -0.298 0.000 1.261 28 I HN 0.381 nan 8.210 nan 0.000 0.448 29 I N 6.157 126.708 120.570 -0.030 0.000 2.392 29 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 29 I C -0.769 175.325 176.117 -0.038 0.000 0.985 29 I CA -0.857 60.472 61.300 0.048 0.000 1.221 29 I CB 1.750 39.864 38.000 0.190 0.000 1.366 29 I HN 0.314 nan 8.210 nan 0.000 0.467 30 L N 6.703 127.916 121.223 -0.017 0.000 2.372 30 L HA 0.595 4.935 4.340 -0.000 0.000 0.274 30 L C -1.599 175.275 176.870 0.007 0.000 0.988 30 L CA 0.125 54.905 54.840 -0.099 0.000 0.833 30 L CB 1.376 43.408 42.059 -0.045 0.000 1.236 30 L HN 0.681 nan 8.230 nan 0.000 0.410 31 D N 2.736 123.121 120.400 -0.025 0.000 2.736 31 D HA 0.216 4.856 4.640 -0.000 0.000 0.223 31 D C 0.057 176.409 176.300 0.086 0.000 1.231 31 D CA -0.212 53.856 54.000 0.113 0.000 0.818 31 D CB 1.986 42.940 40.800 0.257 0.000 1.587 31 D HN 0.764 nan 8.370 nan 0.000 0.463 32 N N 2.478 121.233 118.700 0.092 0.000 2.280 32 N HA 0.085 4.825 4.740 -0.000 0.000 0.192 32 N C 0.696 176.267 175.510 0.101 0.000 1.109 32 N CA -0.164 52.932 53.050 0.077 0.000 0.855 32 N CB 0.562 39.082 38.487 0.055 0.000 0.974 32 N HN 0.427 nan 8.380 nan 0.000 0.482 33 L N 0.279 121.576 121.223 0.124 0.000 4.040 33 L HA -0.281 4.059 4.340 -0.000 0.000 0.410 33 L C 1.520 178.431 176.870 0.067 0.000 1.187 33 L CA 0.196 55.096 54.840 0.100 0.000 0.956 33 L CB -2.763 39.365 42.059 0.115 0.000 2.022 33 L HN 0.646 nan 8.230 nan 0.000 0.897 34 C N -3.252 116.084 119.300 0.060 0.000 2.468 34 C HA 0.140 4.600 4.460 -0.000 0.000 0.277 34 C C 1.576 176.594 174.990 0.046 0.000 1.400 34 C CA 1.035 60.081 59.018 0.046 0.000 1.770 34 C CB -0.455 27.306 27.740 0.034 0.000 1.905 34 C HN 0.707 nan 8.230 nan 0.000 0.519 35 N N 0.708 119.438 118.700 0.050 0.000 2.387 35 N HA 0.219 4.959 4.740 -0.000 0.000 0.259 35 N C -0.623 174.918 175.510 0.051 0.000 1.369 35 N CA 0.496 53.578 53.050 0.053 0.000 0.867 35 N CB 0.779 39.300 38.487 0.057 0.000 1.341 35 N HN 0.808 nan 8.380 nan 0.000 0.495 36 S N -1.675 114.046 115.700 0.035 0.000 2.588 36 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 36 S C -1.175 173.408 174.600 -0.027 0.000 1.157 36 S CA -0.965 57.231 58.200 -0.006 0.000 0.824 36 S CB 2.199 65.377 63.200 -0.035 0.000 1.126 36 S HN 0.017 nan 8.310 nan 0.000 0.464 37 K N 0.083 120.423 120.400 -0.101 0.000 2.267 37 K HA 0.505 4.825 4.320 -0.000 0.000 0.246 37 K C 0.637 177.109 176.600 -0.214 0.000 0.954 37 K CA -1.063 55.161 56.287 -0.104 0.000 0.824 37 K CB 1.626 34.100 32.500 -0.042 0.000 1.167 37 K HN 0.512 nan 8.250 nan 0.000 0.431 38 R N 0.347 120.735 120.500 -0.188 0.000 2.152 38 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 38 R C 1.823 177.968 176.300 -0.258 0.000 1.117 38 R CA 1.698 57.622 56.100 -0.294 0.000 0.981 38 R CB -0.203 29.983 30.300 -0.191 0.000 0.870 38 R HN 0.691 nan 8.270 nan 0.000 0.451 39 S N 0.319 115.921 115.700 -0.164 0.000 2.440 39 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 39 S C 1.959 176.459 174.600 -0.167 0.000 1.010 39 S CA 1.168 59.314 58.200 -0.090 0.000 0.972 39 S CB -0.347 62.884 63.200 0.051 0.000 0.774 39 S HN 0.203 nan 8.310 nan 0.000 0.501 40 V N 1.592 121.249 119.914 -0.427 0.000 2.871 40 V HA 0.084 4.204 4.120 -0.000 0.000 0.256 40 V C 1.893 177.793 176.094 -0.324 0.000 1.082 40 V CA 0.829 62.792 62.300 -0.562 0.000 1.105 40 V CB -0.633 30.613 31.823 -0.962 0.000 0.713 40 V HN 0.558 nan 8.190 nan 0.000 0.473 41 L N 1.246 122.284 121.223 -0.308 0.000 2.012 41 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 41 L C 0.200 176.985 176.870 -0.142 0.000 1.073 41 L CA 2.000 56.689 54.840 -0.251 0.000 0.748 41 L CB -2.246 39.622 42.059 -0.320 0.000 0.891 41 L HN 0.340 nan 8.230 nan 0.000 0.431 42 P HA -0.101 nan 4.420 nan 0.000 0.218 42 P C 1.863 179.132 177.300 -0.051 0.000 1.149 42 P CA 1.189 64.262 63.100 -0.046 0.000 0.817 42 P CB -0.048 31.637 31.700 -0.026 0.000 0.785 43 V N 0.018 119.889 119.914 -0.071 0.000 2.427 43 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 43 V C 2.638 178.653 176.094 -0.133 0.000 1.051 43 V CA 1.382 63.632 62.300 -0.082 0.000 1.048 43 V CB -1.115 30.683 31.823 -0.042 0.000 0.666 43 V HN 0.007 nan 8.190 nan 0.000 0.456 44 I N 0.140 120.620 120.570 -0.150 0.000 2.179 44 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 44 I C 2.674 178.733 176.117 -0.097 0.000 1.088 44 I CA 2.049 63.258 61.300 -0.152 0.000 1.357 44 I CB -0.315 37.591 38.000 -0.157 0.000 1.051 44 I HN 0.402 nan 8.210 nan 0.000 0.409 45 E N 1.079 121.241 120.200 -0.063 0.000 2.038 45 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 45 E C 2.335 178.926 176.600 -0.014 0.000 1.000 45 E CA 1.563 57.957 56.400 -0.010 0.000 0.803 45 E CB -0.040 29.694 29.700 0.057 0.000 0.750 45 E HN 0.255 nan 8.360 nan 0.000 0.448 46 R N 0.326 120.808 120.500 -0.030 0.000 2.103 46 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 46 R C 2.520 178.792 176.300 -0.047 0.000 1.132 46 R CA 1.984 58.066 56.100 -0.030 0.000 0.925 46 R CB -0.468 29.811 30.300 -0.035 0.000 0.842 46 R HN 0.241 nan 8.270 nan 0.000 0.430 47 L N -0.363 120.800 121.223 -0.100 0.000 2.131 47 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 47 L C 2.480 179.320 176.870 -0.050 0.000 1.092 47 L CA 1.284 56.047 54.840 -0.129 0.000 0.759 47 L CB -0.569 41.284 42.059 -0.343 0.000 0.903 47 L HN 0.538 nan 8.230 nan 0.000 0.435 48 G N -1.090 107.683 108.800 -0.043 0.000 2.623 48 G HA2 0.155 4.115 3.960 -0.000 0.000 0.214 48 G HA3 0.155 4.115 3.960 -0.000 0.000 0.214 48 G C 1.270 176.176 174.900 0.010 0.000 1.138 48 G CA 0.491 45.587 45.100 -0.006 0.000 0.794 48 G HN 0.506 nan 8.290 nan 0.000 0.535 49 G N -0.459 108.345 108.800 0.006 0.000 2.198 49 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 49 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 49 G C 0.055 174.971 174.900 0.026 0.000 1.025 49 G CA 0.925 46.035 45.100 0.016 0.000 0.769 49 G HN 0.888 nan 8.290 nan 0.000 0.507 50 K N -1.054 119.367 120.400 0.036 0.000 2.610 50 K HA 0.418 4.738 4.320 -0.000 0.000 0.278 50 K C -1.143 175.511 176.600 0.089 0.000 0.964 50 K CA -0.862 55.461 56.287 0.059 0.000 0.859 50 K CB 0.952 33.478 32.500 0.044 0.000 1.434 50 K HN 0.261 nan 8.250 nan 0.000 0.410 51 H N 3.341 122.416 119.070 0.009 0.000 2.646 51 H HA 0.429 4.985 4.556 0.000 0.000 0.325 51 H C -2.344 172.996 175.328 0.020 0.000 1.075 51 H CA -1.174 54.881 56.048 0.011 0.000 1.421 51 H CB 1.203 30.975 29.762 0.016 0.000 1.461 51 H HN 0.279 nan 8.280 nan 0.000 0.525 52 P HA 0.208 nan 4.420 nan 0.000 0.304 52 P C -0.806 176.108 177.300 -0.643 0.000 1.365 52 P CA -0.811 62.048 63.100 -0.402 0.000 0.935 52 P CB 1.886 33.457 31.700 -0.216 0.000 1.091 53 T N 3.229 117.578 114.554 -0.341 0.000 2.884 53 T HA 0.328 4.678 4.350 -0.000 0.000 0.298 53 T C -0.468 174.208 174.700 -0.040 0.000 0.998 53 T CA 0.460 62.461 62.100 -0.165 0.000 1.124 53 T CB -0.190 68.621 68.868 -0.095 0.000 0.931 53 T HN 0.224 nan 8.240 nan 0.000 0.531 54 F N 4.020 123.906 119.950 -0.107 0.000 2.480 54 F HA 0.666 5.193 4.527 -0.000 0.000 0.329 54 F C -1.048 174.733 175.800 -0.030 0.000 1.091 54 F CA -1.110 56.847 58.000 -0.071 0.000 0.972 54 F CB 1.207 40.180 39.000 -0.044 0.000 1.150 54 F HN 0.254 nan 8.300 nan 0.000 0.467 55 V N 5.086 124.426 119.914 -0.956 0.000 2.623 55 V HA 0.286 4.406 4.120 -0.000 0.000 0.304 55 V C -0.644 174.754 176.094 -1.159 0.000 1.054 55 V CA -0.997 60.841 62.300 -0.771 0.000 0.882 55 V CB 1.625 33.236 31.823 -0.353 0.000 1.002 55 V HN 0.770 nan 8.190 nan 0.000 0.424 56 E N 2.505 122.232 120.200 -0.788 0.000 2.259 56 E HA 0.663 5.013 4.350 -0.000 0.000 0.281 56 E C 0.145 176.625 176.600 -0.199 0.000 1.027 56 E CA 0.186 56.329 56.400 -0.429 0.000 0.838 56 E CB 1.475 31.138 29.700 -0.062 0.000 1.066 56 E HN 0.990 nan 8.360 nan 0.000 0.401 57 G N 3.157 111.885 108.800 -0.119 0.000 2.349 57 G HA2 0.083 4.043 3.960 -0.000 0.000 0.294 57 G HA3 0.083 4.043 3.960 -0.000 0.000 0.294 57 G C -1.821 173.073 174.900 -0.010 0.000 1.380 57 G CA -0.731 44.338 45.100 -0.052 0.000 0.811 57 G HN 0.500 nan 8.290 nan 0.000 0.519 58 D N 0.008 120.414 120.400 0.010 0.000 2.505 58 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 58 D C 1.983 178.309 176.300 0.044 0.000 1.082 58 D CA -0.579 53.441 54.000 0.033 0.000 0.839 58 D CB 1.827 42.645 40.800 0.031 0.000 1.317 58 D HN 0.507 nan 8.370 nan 0.000 0.497 59 I N 1.348 121.961 120.570 0.072 0.000 2.399 59 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 59 I C 1.716 177.866 176.117 0.055 0.000 1.146 59 I CA 0.822 62.170 61.300 0.080 0.000 1.412 59 I CB -0.156 37.932 38.000 0.147 0.000 1.076 59 I HN 0.144 nan 8.210 nan 0.000 0.432 60 R N 1.250 121.782 120.500 0.052 0.000 2.285 60 R HA -0.027 4.312 4.340 -0.000 0.000 0.213 60 R C 0.881 177.197 176.300 0.026 0.000 1.068 60 R CA 0.523 56.645 56.100 0.038 0.000 1.004 60 R CB -0.556 29.767 30.300 0.038 0.000 0.873 60 R HN 0.374 nan 8.270 nan 0.000 0.467 61 N N 1.882 120.597 118.700 0.026 0.000 2.968 61 N HA -0.066 4.674 4.740 -0.000 0.000 0.271 61 N C 0.590 176.111 175.510 0.018 0.000 1.174 61 N CA 0.159 53.221 53.050 0.019 0.000 1.096 61 N CB 0.464 38.961 38.487 0.016 0.000 1.403 61 N HN 0.240 nan 8.380 nan 0.000 0.522 62 E N 2.154 122.363 120.200 0.015 0.000 2.114 62 E HA -0.282 4.067 4.350 -0.000 0.000 0.199 62 E C 1.272 177.883 176.600 0.019 0.000 1.008 62 E CA 1.576 57.984 56.400 0.014 0.000 0.810 62 E CB 0.143 29.848 29.700 0.007 0.000 0.739 62 E HN 0.619 nan 8.360 nan 0.000 0.456 63 A N 0.849 123.678 122.820 0.014 0.000 1.898 63 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 63 A C 2.133 179.728 177.584 0.018 0.000 1.181 63 A CA 1.295 53.340 52.037 0.013 0.000 0.620 63 A CB -0.624 18.380 19.000 0.007 0.000 0.819 63 A HN 0.388 nan 8.150 nan 0.000 0.442 64 L N -0.704 120.529 121.223 0.018 0.000 2.017 64 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 64 L C 2.345 179.236 176.870 0.035 0.000 1.073 64 L CA 2.025 56.878 54.840 0.021 0.000 0.745 64 L CB -0.532 41.535 42.059 0.013 0.000 0.894 64 L HN 0.294 nan 8.230 nan 0.000 0.432 65 M N -0.834 118.787 119.600 0.035 0.000 2.073 65 M HA -0.222 4.257 4.480 -0.000 0.000 0.258 65 M C 2.245 178.583 176.300 0.064 0.000 1.070 65 M CA 2.361 57.689 55.300 0.047 0.000 1.103 65 M CB -2.018 30.608 32.600 0.043 0.000 1.321 65 M HN 0.298 nan 8.290 nan 0.000 0.405 66 T N 0.010 114.599 114.554 0.059 0.000 2.759 66 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 66 T C 1.826 176.587 174.700 0.101 0.000 1.042 66 T CA 1.725 63.873 62.100 0.080 0.000 1.140 66 T CB -0.215 68.689 68.868 0.061 0.000 0.864 66 T HN 0.474 nan 8.240 nan 0.000 0.455 67 E N 0.419 120.659 120.200 0.067 0.000 2.051 67 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 67 E C 2.180 178.841 176.600 0.102 0.000 0.991 67 E CA 0.923 57.358 56.400 0.059 0.000 0.799 67 E CB -0.193 29.525 29.700 0.030 0.000 0.748 67 E HN 0.454 nan 8.360 nan 0.000 0.449 68 I N 0.898 121.542 120.570 0.122 0.000 2.091 68 I HA -0.358 3.812 4.170 -0.000 0.000 0.239 68 I C 2.506 178.770 176.117 0.244 0.000 1.061 68 I CA 1.186 62.620 61.300 0.223 0.000 1.317 68 I CB -0.389 37.702 38.000 0.151 0.000 1.031 68 I HN 0.246 nan 8.210 nan 0.000 0.401 69 L N -0.338 120.979 121.223 0.157 0.000 2.064 69 L HA -0.345 3.995 4.340 -0.000 0.000 0.216 69 L C 2.596 179.525 176.870 0.098 0.000 1.077 69 L CA 1.914 56.823 54.840 0.114 0.000 0.766 69 L CB -0.857 41.247 42.059 0.074 0.000 0.890 69 L HN 0.357 nan 8.230 nan 0.000 0.435 70 H N -0.929 118.160 119.070 0.031 0.000 2.372 70 H HA -0.123 4.432 4.556 -0.000 0.000 0.301 70 H C 1.967 177.268 175.328 -0.044 0.000 1.065 70 H CA 1.251 57.297 56.048 -0.002 0.000 1.364 70 H CB 0.271 30.027 29.762 -0.009 0.000 1.406 70 H HN 0.228 nan 8.280 nan 0.000 0.521 71 D N -0.228 120.215 120.400 0.072 0.000 2.116 71 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 71 D C 1.279 177.367 176.300 -0.353 0.000 0.998 71 D CA 1.357 55.246 54.000 -0.184 0.000 0.836 71 D CB -0.245 40.319 40.800 -0.394 0.000 0.951 71 D HN 0.606 nan 8.370 nan 0.000 0.449 72 H N -0.396 118.701 119.070 0.046 0.000 2.526 72 H HA 0.447 5.003 4.556 -0.000 0.000 0.274 72 H C 0.647 175.981 175.328 0.010 0.000 0.999 72 H CA 0.515 56.579 56.048 0.028 0.000 1.157 72 H CB 0.224 30.000 29.762 0.023 0.000 1.407 72 H HN 0.022 nan 8.280 nan 0.000 0.568 73 A N 1.445 124.295 122.820 0.050 0.000 2.640 73 A HA -0.204 4.116 4.320 -0.000 0.000 0.300 73 A C 0.533 178.127 177.584 0.017 0.000 1.499 73 A CA 0.139 52.175 52.037 -0.001 0.000 0.759 73 A CB -2.387 16.614 19.000 0.002 0.000 1.048 73 A HN 0.288 nan 8.150 nan 0.000 0.450 74 I N 0.549 121.138 120.570 0.031 0.000 2.752 74 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 74 I C 1.122 177.223 176.117 -0.027 0.000 1.188 74 I CA 0.622 61.933 61.300 0.019 0.000 1.427 74 I CB 0.315 38.334 38.000 0.031 0.000 1.365 74 I HN 0.490 nan 8.210 nan 0.000 0.585 75 D N 2.503 122.888 120.400 -0.026 0.000 2.380 75 D HA 0.027 4.667 4.640 -0.000 0.000 0.212 75 D C 0.749 177.009 176.300 -0.068 0.000 1.021 75 D CA 0.719 54.689 54.000 -0.050 0.000 0.884 75 D CB 1.090 41.870 40.800 -0.033 0.000 1.001 75 D HN 0.553 nan 8.370 nan 0.000 0.506 76 T N 0.217 114.740 114.554 -0.051 0.000 2.932 76 T HA 0.414 4.764 4.350 -0.000 0.000 0.318 76 T C -1.890 172.791 174.700 -0.031 0.000 1.265 76 T CA -0.542 61.528 62.100 -0.050 0.000 1.036 76 T CB 2.013 70.844 68.868 -0.061 0.000 1.209 76 T HN -0.277 nan 8.240 nan 0.000 0.484 77 V N 4.992 124.900 119.914 -0.010 0.000 2.540 77 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 77 V C -0.369 175.604 176.094 -0.201 0.000 1.035 77 V CA -0.808 61.475 62.300 -0.030 0.000 0.873 77 V CB 1.751 33.639 31.823 0.107 0.000 0.992 77 V HN 0.787 nan 8.190 nan 0.000 0.428 78 I N 4.032 124.491 120.570 -0.185 0.000 2.355 78 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 78 I C -0.650 175.276 176.117 -0.319 0.000 0.999 78 I CA -0.554 60.557 61.300 -0.315 0.000 1.163 78 I CB 1.138 39.019 38.000 -0.198 0.000 1.316 78 I HN 0.676 nan 8.210 nan 0.000 0.454 79 H N 6.783 125.493 119.070 -0.600 0.000 2.746 79 H HA 0.348 4.904 4.556 -0.000 0.000 0.269 79 H C -0.408 174.759 175.328 -0.268 0.000 1.248 79 H CA -0.663 55.190 56.048 -0.325 0.000 1.258 79 H CB 0.312 29.910 29.762 -0.273 0.000 1.441 79 H HN 0.429 nan 8.280 nan 0.000 0.508 80 F N 2.237 122.098 119.950 -0.148 0.000 2.714 80 F HA 0.347 4.874 4.527 -0.000 0.000 0.294 80 F C 1.694 177.388 175.800 -0.177 0.000 1.120 80 F CA 0.352 58.255 58.000 -0.161 0.000 1.398 80 F CB -0.120 38.852 39.000 -0.047 0.000 1.120 80 F HN 0.528 nan 8.300 nan 0.000 0.589 81 A N 0.857 123.687 122.820 0.016 0.000 2.511 81 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 81 A C 0.754 178.358 177.584 0.034 0.000 1.069 81 A CA 0.956 53.045 52.037 0.086 0.000 0.763 81 A CB -0.687 18.437 19.000 0.208 0.000 1.001 81 A HN 0.555 nan 8.150 nan 0.000 0.498 82 G N 0.040 108.886 108.800 0.076 0.000 2.359 82 G HA2 0.399 4.359 3.960 -0.000 0.000 0.293 82 G HA3 0.399 4.359 3.960 -0.000 0.000 0.293 82 G C -1.267 173.642 174.900 0.016 0.000 1.300 82 G CA -0.904 44.234 45.100 0.064 0.000 0.888 82 G HN 0.827 nan 8.290 nan 0.000 0.541 83 L N 0.169 121.345 121.223 -0.078 0.000 2.334 83 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 83 L C 0.838 177.788 176.870 0.133 0.000 1.036 83 L CA -0.757 53.956 54.840 -0.212 0.000 0.807 83 L CB 1.982 43.464 42.059 -0.962 0.000 1.231 83 L HN 0.937 nan 8.230 nan 0.000 0.438 84 K N 0.342 120.835 120.400 0.155 0.000 2.586 84 K HA 0.378 4.698 4.320 -0.000 0.000 0.198 84 K C -0.179 176.211 176.600 -0.350 0.000 1.170 84 K CA -0.371 55.793 56.287 -0.205 0.000 1.069 84 K CB 0.939 33.356 32.500 -0.139 0.000 0.944 84 K HN 0.425 nan 8.250 nan 0.000 0.572 85 A N 1.581 124.423 122.820 0.037 0.000 2.376 85 A HA 0.334 4.654 4.320 -0.000 0.000 0.298 85 A C 1.337 178.778 177.584 -0.238 0.000 1.271 85 A CA -0.580 51.419 52.037 -0.063 0.000 0.926 85 A CB 0.250 19.283 19.000 0.055 0.000 1.141 85 A HN 0.083 nan 8.150 nan 0.000 0.539 86 V N 4.030 123.776 119.914 -0.281 0.000 2.220 86 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 86 V C 2.836 178.818 176.094 -0.186 0.000 1.056 86 V CA 2.911 65.081 62.300 -0.217 0.000 1.016 86 V CB -1.260 30.508 31.823 -0.091 0.000 0.639 86 V HN 0.976 nan 8.190 nan 0.000 0.446 87 G N -1.040 107.691 108.800 -0.115 0.000 2.469 87 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 87 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 87 G C 1.545 176.379 174.900 -0.110 0.000 1.150 87 G CA 1.092 46.138 45.100 -0.090 0.000 0.763 87 G HN 0.644 nan 8.290 nan 0.000 0.561 88 E N 0.932 121.060 120.200 -0.120 0.000 2.150 88 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 88 E C 2.615 179.074 176.600 -0.235 0.000 0.985 88 E CA 1.387 57.735 56.400 -0.088 0.000 0.814 88 E CB -0.188 29.529 29.700 0.028 0.000 0.752 88 E HN 0.526 nan 8.360 nan 0.000 0.466 89 S N -0.337 115.009 115.700 -0.591 0.000 2.423 89 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 89 S C 2.026 176.426 174.600 -0.333 0.000 1.014 89 S CA 1.016 58.682 58.200 -0.889 0.000 0.965 89 S CB -0.213 62.267 63.200 -1.200 0.000 0.785 89 S HN 0.166 nan 8.310 nan 0.000 0.495 90 V N 1.684 121.475 119.914 -0.204 0.000 2.427 90 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 90 V C 2.826 178.891 176.094 -0.048 0.000 1.051 90 V CA 1.685 63.929 62.300 -0.094 0.000 1.048 90 V CB -0.601 31.182 31.823 -0.067 0.000 0.666 90 V HN 0.503 nan 8.190 nan 0.000 0.456 91 Q N -0.032 119.739 119.800 -0.048 0.000 2.269 91 Q HA 0.033 4.373 4.340 -0.000 0.000 0.201 91 Q C 0.995 177.011 176.000 0.027 0.000 0.946 91 Q CA 0.804 56.605 55.803 -0.004 0.000 0.877 91 Q CB 0.102 28.843 28.738 0.005 0.000 0.963 91 Q HN 0.528 nan 8.270 nan 0.000 0.472 92 K N 0.593 121.013 120.400 0.033 0.000 3.206 92 K HA 0.188 4.508 4.320 -0.000 0.000 0.180 92 K C -1.994 174.698 176.600 0.153 0.000 1.088 92 K CA -1.214 55.138 56.287 0.108 0.000 0.872 92 K CB 1.376 33.977 32.500 0.169 0.000 0.976 92 K HN -0.133 nan 8.250 nan 0.000 0.564 93 P HA -0.226 nan 4.420 nan 0.000 0.216 93 P C 1.165 178.639 177.300 0.289 0.000 1.153 93 P CA 1.229 64.427 63.100 0.163 0.000 0.858 93 P CB 0.210 32.052 31.700 0.236 0.000 0.789 94 L N -0.216 121.159 121.223 0.255 0.000 2.012 94 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 94 L C 2.652 179.656 176.870 0.223 0.000 1.073 94 L CA 1.765 56.754 54.840 0.249 0.000 0.748 94 L CB -1.197 40.957 42.059 0.157 0.000 0.891 94 L HN 0.041 nan 8.230 nan 0.000 0.431 95 E N -0.616 119.700 120.200 0.194 0.000 2.118 95 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 95 E C 2.165 178.791 176.600 0.044 0.000 0.992 95 E CA 1.494 57.963 56.400 0.115 0.000 0.804 95 E CB -0.111 29.649 29.700 0.099 0.000 0.741 95 E HN 0.465 nan 8.360 nan 0.000 0.458 96 Y N -0.527 119.781 120.300 0.014 0.000 2.163 96 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 96 Y C 2.102 177.976 175.900 -0.044 0.000 1.136 96 Y CA 1.351 59.425 58.100 -0.044 0.000 1.147 96 Y CB -0.583 37.786 38.460 -0.153 0.000 0.987 96 Y HN 0.116 nan 8.280 nan 0.000 0.509 97 Y N -0.306 120.122 120.300 0.213 0.000 2.207 97 Y HA -0.254 4.296 4.550 -0.000 0.000 0.287 97 Y C 2.307 178.253 175.900 0.077 0.000 1.156 97 Y CA 1.583 59.755 58.100 0.120 0.000 1.182 97 Y CB -0.735 37.776 38.460 0.085 0.000 0.979 97 Y HN 0.151 nan 8.280 nan 0.000 0.521 98 D N -0.445 120.073 120.400 0.197 0.000 2.084 98 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 98 D C 1.873 178.222 176.300 0.083 0.000 0.985 98 D CA 1.458 55.529 54.000 0.118 0.000 0.826 98 D CB -0.295 40.559 40.800 0.089 0.000 0.978 98 D HN 0.154 nan 8.370 nan 0.000 0.456 99 N N -0.142 118.582 118.700 0.040 0.000 2.084 99 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 99 N C 1.414 176.977 175.510 0.088 0.000 1.030 99 N CA 0.995 54.062 53.050 0.027 0.000 0.849 99 N CB -0.184 38.257 38.487 -0.077 0.000 1.012 99 N HN 0.251 nan 8.380 nan 0.000 0.423 100 N N 0.453 119.209 118.700 0.093 0.000 2.197 100 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 100 N C 2.036 177.646 175.510 0.166 0.000 1.030 100 N CA 0.594 53.740 53.050 0.162 0.000 0.851 100 N CB -0.724 37.854 38.487 0.151 0.000 1.003 100 N HN -0.021 nan 8.380 nan 0.000 0.430 101 V N 1.827 121.832 119.914 0.152 0.000 2.239 101 V HA -0.136 3.984 4.120 -0.000 0.000 0.242 101 V C 2.155 178.290 176.094 0.069 0.000 1.038 101 V CA 1.609 63.977 62.300 0.114 0.000 1.002 101 V CB -0.784 31.132 31.823 0.154 0.000 0.641 101 V HN 0.266 nan 8.190 nan 0.000 0.449 102 N N 1.036 119.784 118.700 0.080 0.000 2.149 102 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 102 N C 1.815 177.352 175.510 0.044 0.000 1.019 102 N CA 1.724 54.800 53.050 0.044 0.000 0.857 102 N CB -0.642 37.874 38.487 0.049 0.000 0.997 102 N HN 0.414 nan 8.380 nan 0.000 0.426 103 G N -0.950 107.899 108.800 0.082 0.000 2.491 103 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 103 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 103 G C 1.490 176.441 174.900 0.085 0.000 1.180 103 G CA 1.631 46.794 45.100 0.104 0.000 0.774 103 G HN 0.408 nan 8.290 nan 0.000 0.562 104 T N 1.017 115.639 114.554 0.113 0.000 2.821 104 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 104 T C 2.238 176.867 174.700 -0.118 0.000 1.046 104 T CA 1.104 63.200 62.100 -0.006 0.000 1.139 104 T CB -0.178 68.724 68.868 0.057 0.000 0.871 104 T HN 0.153 nan 8.240 nan 0.000 0.454 105 L N 1.375 122.544 121.223 -0.090 0.000 2.083 105 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 105 L C 2.415 179.229 176.870 -0.093 0.000 1.083 105 L CA 1.613 56.381 54.840 -0.121 0.000 0.752 105 L CB -0.369 41.636 42.059 -0.091 0.000 0.899 105 L HN -0.008 nan 8.230 nan 0.000 0.433 106 R N -0.536 119.934 120.500 -0.050 0.000 2.081 106 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 106 R C 2.197 178.478 176.300 -0.033 0.000 1.131 106 R CA 1.647 57.728 56.100 -0.030 0.000 0.960 106 R CB -1.212 29.086 30.300 -0.004 0.000 0.856 106 R HN 0.372 nan 8.270 nan 0.000 0.436 107 L N 2.111 123.305 121.223 -0.049 0.000 1.976 107 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 107 L C 2.350 179.199 176.870 -0.036 0.000 1.071 107 L CA 1.636 56.452 54.840 -0.040 0.000 0.746 107 L CB -0.672 41.319 42.059 -0.113 0.000 0.890 107 L HN 0.219 nan 8.230 nan 0.000 0.432 108 I N -3.536 116.954 120.570 -0.134 0.000 2.567 108 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 108 I C 2.096 178.187 176.117 -0.043 0.000 1.184 108 I CA 1.431 62.654 61.300 -0.130 0.000 1.451 108 I CB -0.781 36.978 38.000 -0.402 0.000 1.089 108 I HN 0.168 nan 8.210 nan 0.000 0.441 109 S N 1.686 117.348 115.700 -0.064 0.000 2.383 109 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 109 S C 2.344 176.957 174.600 0.021 0.000 1.026 109 S CA 1.269 59.448 58.200 -0.035 0.000 0.981 109 S CB -0.297 62.877 63.200 -0.044 0.000 0.818 109 S HN 0.690 nan 8.310 nan 0.000 0.472 110 A N 1.535 124.372 122.820 0.029 0.000 1.933 110 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 110 A C 2.121 179.754 177.584 0.082 0.000 1.175 110 A CA 1.309 53.377 52.037 0.052 0.000 0.628 110 A CB -0.594 18.434 19.000 0.048 0.000 0.814 110 A HN 0.457 nan 8.150 nan 0.000 0.444 111 M N -1.309 118.356 119.600 0.108 0.000 2.117 111 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 111 M C 2.438 178.835 176.300 0.162 0.000 1.065 111 M CA 1.358 56.736 55.300 0.130 0.000 1.114 111 M CB -0.316 32.411 32.600 0.211 0.000 1.361 111 M HN 0.345 nan 8.290 nan 0.000 0.408 112 R N 0.068 120.708 120.500 0.234 0.000 2.073 112 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 112 R C 2.303 178.678 176.300 0.124 0.000 1.134 112 R CA 1.666 57.903 56.100 0.228 0.000 0.952 112 R CB -0.577 29.810 30.300 0.145 0.000 0.850 112 R HN 0.390 nan 8.270 nan 0.000 0.433 113 A N 0.917 123.792 122.820 0.092 0.000 1.908 113 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 113 A C 2.154 179.801 177.584 0.105 0.000 1.181 113 A CA 1.862 53.948 52.037 0.082 0.000 0.627 113 A CB -0.400 18.641 19.000 0.068 0.000 0.818 113 A HN 0.414 nan 8.150 nan 0.000 0.445 114 A N -1.661 121.219 122.820 0.101 0.000 2.251 114 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 114 A C 0.774 178.330 177.584 -0.046 0.000 1.187 114 A CA 0.637 52.718 52.037 0.075 0.000 0.823 114 A CB -0.317 18.726 19.000 0.071 0.000 0.846 114 A HN 0.556 nan 8.150 nan 0.000 0.486 115 N N -1.255 117.440 118.700 -0.007 0.000 2.869 115 N HA -0.123 4.617 4.740 -0.000 0.000 0.249 115 N C -0.467 174.964 175.510 -0.132 0.000 1.104 115 N CA 0.941 53.963 53.050 -0.047 0.000 0.760 115 N CB -1.743 36.719 38.487 -0.042 0.000 1.108 115 N HN 0.255 nan 8.380 nan 0.000 0.555 116 V N 1.253 121.071 119.914 -0.160 0.000 2.407 116 V HA 0.250 4.370 4.120 -0.000 0.000 0.278 116 V C 1.136 176.838 176.094 -0.653 0.000 1.037 116 V CA -0.076 62.058 62.300 -0.277 0.000 0.900 116 V CB 1.579 33.300 31.823 -0.171 0.000 0.983 116 V HN 0.269 nan 8.190 nan 0.000 0.459 117 K N 1.819 121.748 120.400 -0.785 0.000 2.826 117 K HA 0.430 4.750 4.320 -0.000 0.000 0.206 117 K C -0.304 175.792 176.600 -0.840 0.000 1.116 117 K CA -0.489 54.912 56.287 -1.477 0.000 1.045 117 K CB 0.409 32.206 32.500 -1.171 0.000 0.758 117 K HN 0.439 nan 8.250 nan 0.000 0.465 118 N N 1.368 119.789 118.700 -0.464 0.000 2.448 118 N HA 0.386 5.126 4.740 -0.000 0.000 0.279 118 N C -1.975 173.578 175.510 0.072 0.000 1.025 118 N CA -0.363 52.617 53.050 -0.117 0.000 0.898 118 N CB 1.285 39.720 38.487 -0.087 0.000 1.303 118 N HN 0.170 nan 8.380 nan 0.000 0.495 119 F N 1.789 121.748 119.950 0.014 0.000 2.599 119 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 119 F C -1.119 174.750 175.800 0.116 0.000 1.076 119 F CA -0.852 57.202 58.000 0.090 0.000 0.937 119 F CB 1.530 40.672 39.000 0.236 0.000 1.282 119 F HN 0.259 nan 8.300 nan 0.000 0.460 120 I N 5.296 125.688 120.570 -0.296 0.000 2.468 120 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 120 I C -1.556 174.348 176.117 -0.354 0.000 1.039 120 I CA -0.684 60.493 61.300 -0.205 0.000 1.074 120 I CB 1.729 39.602 38.000 -0.211 0.000 1.228 120 I HN 0.393 nan 8.210 nan 0.000 0.436 121 F N 5.246 125.065 119.950 -0.218 0.000 2.443 121 F HA 0.474 5.001 4.527 -0.000 0.000 0.335 121 F C 0.228 175.909 175.800 -0.199 0.000 1.104 121 F CA -0.610 57.288 58.000 -0.170 0.000 1.013 121 F CB 1.717 40.819 39.000 0.170 0.000 1.136 121 F HN 0.288 nan 8.300 nan 0.000 0.470 122 S N 4.350 119.409 115.700 -1.069 0.000 2.423 122 S HA 0.229 4.699 4.470 -0.000 0.000 0.302 122 S C 0.147 173.850 174.600 -1.495 0.000 1.143 122 S CA -0.217 57.349 58.200 -1.056 0.000 1.080 122 S CB 0.298 63.131 63.200 -0.612 0.000 1.081 122 S HN 0.703 nan 8.310 nan 0.000 0.522 123 S N 2.503 117.516 115.700 -1.144 0.000 2.677 123 S HA 0.783 5.253 4.470 -0.000 0.000 0.290 123 S C -0.458 173.798 174.600 -0.573 0.000 1.124 123 S CA -0.625 57.144 58.200 -0.719 0.000 1.017 123 S CB 1.212 64.234 63.200 -0.296 0.000 1.215 123 S HN 0.511 nan 8.310 nan 0.000 0.524 124 V N 0.520 120.240 119.914 -0.324 0.000 2.971 124 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 124 V C 0.694 176.658 176.094 -0.216 0.000 1.130 124 V CA 0.000 62.174 62.300 -0.211 0.000 0.964 124 V CB 1.527 33.268 31.823 -0.137 0.000 1.029 124 V HN 1.060 nan 8.190 nan 0.000 0.427 125 A N 2.768 125.424 122.820 -0.274 0.000 2.019 125 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 125 A C 1.976 179.481 177.584 -0.132 0.000 1.164 125 A CA 2.480 54.316 52.037 -0.334 0.000 0.644 125 A CB -0.890 17.602 19.000 -0.847 0.000 0.805 125 A HN 1.578 nan 8.150 nan 0.000 0.449 126 T N -1.019 113.446 114.554 -0.148 0.000 2.849 126 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 126 T C 1.679 176.264 174.700 -0.191 0.000 1.066 126 T CA 1.529 63.542 62.100 -0.146 0.000 1.130 126 T CB -1.434 67.393 68.868 -0.067 0.000 0.864 126 T HN 0.905 nan 8.240 nan 0.000 0.481 127 V N -1.563 118.197 119.914 -0.256 0.000 2.828 127 V HA -0.134 3.986 4.120 -0.000 0.000 0.260 127 V C 2.065 177.920 176.094 -0.398 0.000 1.101 127 V CA 1.002 63.108 62.300 -0.323 0.000 1.123 127 V CB -1.632 29.966 31.823 -0.375 0.000 0.704 127 V HN 0.514 nan 8.190 nan 0.000 0.493 128 Y N 2.220 122.323 120.300 -0.329 0.000 2.561 128 Y HA 0.454 5.004 4.550 -0.000 0.000 0.291 128 Y C 2.085 177.756 175.900 -0.381 0.000 1.141 128 Y CA 0.553 58.389 58.100 -0.441 0.000 1.303 128 Y CB -0.656 37.219 38.460 -0.975 0.000 1.015 128 Y HN 0.573 nan 8.280 nan 0.000 0.547 129 G N 0.611 109.302 108.800 -0.181 0.000 2.578 129 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.275 129 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.275 129 G C -0.462 174.370 174.900 -0.112 0.000 1.271 129 G CA 0.186 45.208 45.100 -0.129 0.000 0.941 129 G HN 0.350 nan 8.290 nan 0.000 0.564 130 D N 1.154 121.517 120.400 -0.062 0.000 2.545 130 D HA 0.276 4.916 4.640 -0.000 0.000 0.227 130 D C 0.247 176.535 176.300 -0.019 0.000 1.150 130 D CA -0.114 53.872 54.000 -0.022 0.000 1.046 130 D CB -0.510 40.286 40.800 -0.007 0.000 1.098 130 D HN 0.436 nan 8.370 nan 0.000 0.502 131 N N 2.940 121.638 118.700 -0.003 0.000 2.425 131 N HA 0.202 4.942 4.740 -0.000 0.000 0.268 131 N C -1.790 173.793 175.510 0.121 0.000 0.991 131 N CA -1.812 51.247 53.050 0.014 0.000 0.931 131 N CB 1.928 40.383 38.487 -0.054 0.000 1.130 131 N HN 0.165 nan 8.380 nan 0.000 0.493 132 P HA -0.005 nan 4.420 nan 0.000 0.225 132 P C -0.419 176.895 177.300 0.023 0.000 1.156 132 P CA 0.874 63.991 63.100 0.029 0.000 0.787 132 P CB 0.434 32.130 31.700 -0.008 0.000 0.802 133 K N 1.872 122.274 120.400 0.003 0.000 2.310 133 K HA 0.317 4.637 4.320 -0.000 0.000 0.290 133 K C 0.488 177.207 176.600 0.198 0.000 1.077 133 K CA -0.132 56.172 56.287 0.029 0.000 0.922 133 K CB 0.376 32.751 32.500 -0.209 0.000 1.057 133 K HN 0.210 nan 8.250 nan 0.000 0.479 134 I N 0.567 121.118 120.570 -0.032 0.000 2.730 134 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 134 I C -2.546 173.313 176.117 -0.430 0.000 1.089 134 I CA -2.813 58.257 61.300 -0.385 0.000 1.041 134 I CB 1.924 39.434 38.000 -0.817 0.000 1.235 134 I HN 0.347 nan 8.210 nan 0.000 0.423 135 P HA 0.189 nan 4.420 nan 0.000 0.273 135 P C -1.377 175.731 177.300 -0.320 0.000 1.250 135 P CA 0.184 62.804 63.100 -0.801 0.000 0.793 135 P CB 0.330 31.730 31.700 -0.501 0.000 1.011 136 Y N -0.705 119.351 120.300 -0.407 0.000 2.336 136 Y HA 0.284 4.834 4.550 -0.000 0.000 0.335 136 Y C 0.638 176.040 175.900 -0.830 0.000 1.046 136 Y CA -0.951 56.756 58.100 -0.655 0.000 1.198 136 Y CB 0.458 38.408 38.460 -0.849 0.000 1.182 136 Y HN -0.035 nan 8.280 nan 0.000 0.502 137 V N 3.981 123.125 119.914 -1.285 0.000 2.513 137 V HA 0.211 4.331 4.120 -0.000 0.000 0.299 137 V C 0.684 176.547 176.094 -0.385 0.000 1.035 137 V CA -0.976 60.848 62.300 -0.795 0.000 0.889 137 V CB 1.762 33.075 31.823 -0.850 0.000 0.988 137 V HN 0.687 nan 8.190 nan 0.000 0.440 138 E N 1.750 121.929 120.200 -0.035 0.000 2.233 138 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 138 E C 1.998 178.651 176.600 0.088 0.000 1.004 138 E CA 1.598 58.066 56.400 0.113 0.000 0.819 138 E CB -0.100 29.630 29.700 0.051 0.000 0.738 138 E HN 0.881 nan 8.360 nan 0.000 0.478 139 S N -0.144 115.579 115.700 0.039 0.000 2.607 139 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 139 S C 0.377 175.147 174.600 0.283 0.000 0.969 139 S CA -0.237 58.033 58.200 0.117 0.000 0.927 139 S CB -0.118 63.143 63.200 0.102 0.000 0.772 139 S HN -0.052 nan 8.310 nan 0.000 0.533 140 F N 3.748 123.776 119.950 0.129 0.000 2.418 140 F HA 0.506 5.033 4.527 -0.000 0.000 0.341 140 F C -1.902 173.950 175.800 0.085 0.000 1.120 140 F CA -3.305 54.762 58.000 0.112 0.000 1.232 140 F CB -0.282 38.811 39.000 0.154 0.000 1.175 140 F HN 0.050 nan 8.300 nan 0.000 0.569 141 P HA 0.166 nan 4.420 nan 0.000 0.277 141 P C -0.384 176.941 177.300 0.041 0.000 1.240 141 P CA -0.339 62.805 63.100 0.073 0.000 0.798 141 P CB 0.665 32.374 31.700 0.014 0.000 0.979 142 T N -0.811 113.710 114.554 -0.055 0.000 2.766 142 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 142 T C 0.796 175.439 174.700 -0.095 0.000 1.024 142 T CA -0.141 61.877 62.100 -0.136 0.000 1.018 142 T CB 0.566 69.313 68.868 -0.201 0.000 1.002 142 T HN 0.533 nan 8.240 nan 0.000 0.532 143 G N -0.452 108.278 108.800 -0.117 0.000 3.234 143 G HA2 0.598 4.558 3.960 -0.000 0.000 0.159 143 G HA3 0.598 4.558 3.960 -0.000 0.000 0.159 143 G C -0.987 173.860 174.900 -0.088 0.000 1.175 143 G CA -0.766 44.281 45.100 -0.089 0.000 0.900 143 G HN 0.818 nan 8.290 nan 0.000 0.621 144 T N 2.525 117.035 114.554 -0.073 0.000 2.930 144 T HA 0.522 4.872 4.350 -0.000 0.000 0.313 144 T C -2.714 171.954 174.700 -0.053 0.000 1.019 144 T CA -0.572 61.492 62.100 -0.059 0.000 1.004 144 T CB 1.848 70.693 68.868 -0.039 0.000 0.987 144 T HN 0.162 nan 8.240 nan 0.000 0.456 145 P HA 0.156 nan 4.420 nan 0.000 0.268 145 P C 0.735 178.022 177.300 -0.021 0.000 1.205 145 P CA -0.207 62.861 63.100 -0.052 0.000 0.771 145 P CB 0.728 32.386 31.700 -0.070 0.000 0.858 146 Q N 0.135 119.930 119.800 -0.009 0.000 2.432 146 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 146 Q C 0.741 176.748 176.000 0.010 0.000 0.945 146 Q CA 0.749 56.554 55.803 0.004 0.000 0.924 146 Q CB -0.063 28.680 28.738 0.008 0.000 1.016 146 Q HN 0.608 nan 8.270 nan 0.000 0.503 147 S N -1.197 114.510 115.700 0.012 0.000 2.607 147 S HA 0.469 4.939 4.470 -0.000 0.000 0.303 147 S C -2.277 172.315 174.600 -0.014 0.000 1.086 147 S CA -1.492 56.710 58.200 0.003 0.000 0.995 147 S CB 2.414 65.625 63.200 0.020 0.000 1.084 147 S HN -0.264 nan 8.310 nan 0.000 0.507 148 P HA -0.072 nan 4.420 nan 0.000 0.220 148 P C 1.090 178.244 177.300 -0.244 0.000 1.148 148 P CA 0.932 63.932 63.100 -0.166 0.000 0.803 148 P CB -0.215 31.320 31.700 -0.275 0.000 0.782 149 Y N 0.937 121.080 120.300 -0.260 0.000 2.114 149 Y HA -0.103 4.446 4.550 -0.000 0.000 0.284 149 Y C 2.453 178.321 175.900 -0.053 0.000 1.143 149 Y CA 2.189 60.212 58.100 -0.129 0.000 1.135 149 Y CB -1.223 37.162 38.460 -0.124 0.000 0.980 149 Y HN -0.112 nan 8.280 nan 0.000 0.499 150 G N 0.343 109.023 108.800 -0.200 0.000 2.418 150 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 150 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 150 G C 1.705 176.478 174.900 -0.212 0.000 1.158 150 G CA 0.927 45.849 45.100 -0.296 0.000 0.771 150 G HN 0.394 nan 8.290 nan 0.000 0.545 151 K N 0.863 121.205 120.400 -0.096 0.000 2.032 151 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 151 K C 3.045 179.661 176.600 0.027 0.000 1.048 151 K CA 1.670 57.962 56.287 0.007 0.000 0.927 151 K CB -0.267 32.326 32.500 0.155 0.000 0.712 151 K HN 0.468 nan 8.250 nan 0.000 0.441 152 S N 1.222 116.905 115.700 -0.028 0.000 2.387 152 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 152 S C 1.829 176.429 174.600 0.000 0.000 1.035 152 S CA 1.111 59.322 58.200 0.020 0.000 1.014 152 S CB -0.139 63.023 63.200 -0.062 0.000 0.836 152 S HN 0.128 nan 8.310 nan 0.000 0.466 153 K N 0.858 121.187 120.400 -0.118 0.000 2.062 153 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 153 K C 2.148 178.756 176.600 0.012 0.000 1.051 153 K CA 0.862 57.139 56.287 -0.018 0.000 0.941 153 K CB -1.048 31.317 32.500 -0.225 0.000 0.719 153 K HN 0.411 nan 8.250 nan 0.000 0.440 154 L N 1.469 122.652 121.223 -0.066 0.000 2.042 154 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 154 L C 2.235 179.074 176.870 -0.051 0.000 1.076 154 L CA 1.585 56.382 54.840 -0.071 0.000 0.749 154 L CB -0.498 41.505 42.059 -0.093 0.000 0.893 154 L HN 0.138 nan 8.230 nan 0.000 0.432 155 M N -1.957 117.631 119.600 -0.021 0.000 2.080 155 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 155 M C 2.094 178.348 176.300 -0.076 0.000 1.068 155 M CA 1.921 57.205 55.300 -0.026 0.000 1.109 155 M CB -0.546 32.075 32.600 0.036 0.000 1.342 155 M HN 0.156 nan 8.290 nan 0.000 0.405 156 V N 0.541 120.404 119.914 -0.086 0.000 2.295 156 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 156 V C 2.108 178.035 176.094 -0.278 0.000 1.049 156 V CA 2.032 64.187 62.300 -0.241 0.000 1.024 156 V CB -0.911 30.668 31.823 -0.407 0.000 0.648 156 V HN 0.494 nan 8.190 nan 0.000 0.447 157 E N -0.148 119.964 120.200 -0.145 0.000 2.097 157 E HA -0.318 4.031 4.350 -0.000 0.000 0.196 157 E C 2.305 178.827 176.600 -0.130 0.000 1.000 157 E CA 1.658 57.999 56.400 -0.099 0.000 0.804 157 E CB -0.233 29.452 29.700 -0.025 0.000 0.740 157 E HN 0.687 nan 8.360 nan 0.000 0.454 158 Q N 0.365 120.091 119.800 -0.123 0.000 2.050 158 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 158 Q C 2.360 178.269 176.000 -0.152 0.000 0.980 158 Q CA 1.096 56.825 55.803 -0.123 0.000 0.840 158 Q CB -0.134 28.542 28.738 -0.102 0.000 0.898 158 Q HN 0.331 nan 8.270 nan 0.000 0.424 159 I N 0.626 121.091 120.570 -0.174 0.000 2.208 159 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 159 I C 2.168 178.127 176.117 -0.262 0.000 1.097 159 I CA 1.103 62.279 61.300 -0.207 0.000 1.363 159 I CB -0.189 37.686 38.000 -0.209 0.000 1.051 159 I HN 0.215 nan 8.210 nan 0.000 0.413 160 L N -0.177 120.876 121.223 -0.284 0.000 2.083 160 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 160 L C 2.592 179.312 176.870 -0.251 0.000 1.083 160 L CA 1.492 56.144 54.840 -0.314 0.000 0.752 160 L CB -0.832 41.073 42.059 -0.257 0.000 0.899 160 L HN 0.282 nan 8.230 nan 0.000 0.433 161 T N -0.968 113.473 114.554 -0.189 0.000 2.708 161 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 161 T C 1.451 176.048 174.700 -0.171 0.000 1.037 161 T CA 1.511 63.517 62.100 -0.156 0.000 1.146 161 T CB -0.219 68.576 68.868 -0.122 0.000 0.865 161 T HN 0.311 nan 8.240 nan 0.000 0.435 162 D N 0.972 121.264 120.400 -0.179 0.000 2.117 162 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 162 D C 2.066 178.231 176.300 -0.226 0.000 0.987 162 D CA 0.587 54.482 54.000 -0.175 0.000 0.829 162 D CB -0.526 40.177 40.800 -0.163 0.000 0.961 162 D HN 0.184 nan 8.370 nan 0.000 0.460 163 L N 0.921 121.960 121.223 -0.308 0.000 2.042 163 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 163 L C 2.121 178.724 176.870 -0.444 0.000 1.076 163 L CA 1.785 56.362 54.840 -0.439 0.000 0.749 163 L CB -0.655 41.016 42.059 -0.646 0.000 0.893 163 L HN -0.051 nan 8.230 nan 0.000 0.432 164 Q N 0.105 119.693 119.800 -0.353 0.000 2.084 164 Q HA -0.292 4.048 4.340 -0.000 0.000 0.202 164 Q C 2.354 178.267 176.000 -0.146 0.000 0.978 164 Q CA 2.163 57.833 55.803 -0.221 0.000 0.844 164 Q CB -0.189 28.475 28.738 -0.123 0.000 0.898 164 Q HN 0.656 nan 8.270 nan 0.000 0.426 165 K N -0.451 119.862 120.400 -0.146 0.000 2.103 165 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 165 K C 1.749 178.289 176.600 -0.100 0.000 1.048 165 K CA 1.277 57.501 56.287 -0.105 0.000 0.930 165 K CB -0.077 32.363 32.500 -0.099 0.000 0.716 165 K HN 0.174 nan 8.250 nan 0.000 0.444 166 A N 0.080 122.817 122.820 -0.139 0.000 2.072 166 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 166 A C 0.543 178.064 177.584 -0.105 0.000 1.156 166 A CA 0.536 52.500 52.037 -0.122 0.000 0.701 166 A CB 0.286 19.195 19.000 -0.151 0.000 0.816 166 A HN 0.278 nan 8.150 nan 0.000 0.458 167 Q N -0.445 119.273 119.800 -0.136 0.000 3.064 167 Q HA 0.191 4.531 4.340 -0.000 0.000 0.258 167 Q C -2.369 173.667 176.000 0.060 0.000 0.972 167 Q CA -1.636 54.141 55.803 -0.042 0.000 0.761 167 Q CB 1.435 30.072 28.738 -0.169 0.000 1.281 167 Q HN 0.360 nan 8.270 nan 0.000 0.455 168 P HA -0.146 nan 4.420 nan 0.000 0.231 168 P C 0.390 177.758 177.300 0.113 0.000 1.158 168 P CA 1.096 64.232 63.100 0.060 0.000 0.763 168 P CB 0.321 32.033 31.700 0.021 0.000 0.805 169 D N -2.821 117.676 120.400 0.162 0.000 2.340 169 D HA -0.077 4.563 4.640 -0.000 0.000 0.220 169 D C 0.257 176.652 176.300 0.158 0.000 1.039 169 D CA -0.302 53.775 54.000 0.128 0.000 0.866 169 D CB -0.858 39.989 40.800 0.079 0.000 0.913 169 D HN 0.092 nan 8.370 nan 0.000 0.523 170 W N 1.572 122.864 121.300 -0.015 0.000 2.190 170 W HA 0.305 4.965 4.660 -0.000 0.000 0.330 170 W C 0.739 177.266 176.519 0.013 0.000 1.299 170 W CA -0.258 57.082 57.345 -0.009 0.000 1.215 170 W CB 0.954 30.386 29.460 -0.048 0.000 1.147 170 W HN -0.242 nan 8.180 nan 0.000 0.563 171 S N 4.978 120.805 115.700 0.213 0.000 2.498 171 S HA 0.672 5.141 4.470 -0.000 0.000 0.324 171 S C -0.902 173.876 174.600 0.297 0.000 1.071 171 S CA -0.564 57.782 58.200 0.243 0.000 1.113 171 S CB -0.354 62.992 63.200 0.242 0.000 0.976 171 S HN 0.330 nan 8.310 nan 0.000 0.462 172 I N 4.019 124.735 120.570 0.244 0.000 2.447 172 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 172 I C -0.079 176.194 176.117 0.260 0.000 1.023 172 I CA -0.777 60.706 61.300 0.305 0.000 1.083 172 I CB 1.932 40.083 38.000 0.252 0.000 1.245 172 I HN 0.708 nan 8.210 nan 0.000 0.434 173 A N 7.749 130.752 122.820 0.305 0.000 2.292 173 A HA 0.799 5.118 4.320 -0.000 0.000 0.319 173 A C -0.669 177.042 177.584 0.211 0.000 1.206 173 A CA -0.455 51.739 52.037 0.261 0.000 0.835 173 A CB 0.593 19.724 19.000 0.220 0.000 1.164 173 A HN 0.713 nan 8.150 nan 0.000 0.505 174 L N 3.952 125.275 121.223 0.168 0.000 2.283 174 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 174 L C -0.887 176.033 176.870 0.083 0.000 1.033 174 L CA -0.172 54.757 54.840 0.148 0.000 0.848 174 L CB 0.741 42.866 42.059 0.109 0.000 1.226 174 L HN 0.580 nan 8.230 nan 0.000 0.429 175 L N 4.377 125.604 121.223 0.006 0.000 2.282 175 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 175 L C 0.309 177.154 176.870 -0.041 0.000 1.075 175 L CA -0.453 54.405 54.840 0.030 0.000 0.839 175 L CB 0.309 42.380 42.059 0.020 0.000 1.219 175 L HN 0.548 nan 8.230 nan 0.000 0.434 176 R N 3.106 123.673 120.500 0.112 0.000 2.325 176 R HA 0.244 4.584 4.340 -0.000 0.000 0.323 176 R C -0.921 175.590 176.300 0.352 0.000 1.177 176 R CA -0.474 55.685 56.100 0.099 0.000 1.018 176 R CB -0.075 30.306 30.300 0.135 0.000 1.070 176 R HN 0.297 nan 8.270 nan 0.000 0.495 177 Y N 2.466 122.847 120.300 0.135 0.000 2.411 177 Y HA 0.067 4.617 4.550 -0.000 0.000 0.333 177 Y C 0.994 177.009 175.900 0.193 0.000 1.186 177 Y CA -1.001 57.242 58.100 0.239 0.000 1.381 177 Y CB -0.022 38.542 38.460 0.174 0.000 1.273 177 Y HN 0.355 nan 8.280 nan 0.000 0.546 178 F N 0.698 120.864 119.950 0.359 0.000 2.383 178 F HA 0.168 4.695 4.527 -0.000 0.000 0.241 178 F C 0.403 176.331 175.800 0.213 0.000 1.184 178 F CA 0.134 58.303 58.000 0.283 0.000 0.992 178 F CB -0.302 38.831 39.000 0.220 0.000 1.036 178 F HN 0.271 nan 8.300 nan 0.000 0.605 179 N N 0.652 119.530 118.700 0.297 0.000 2.746 179 N HA 0.294 5.034 4.740 -0.000 0.000 0.250 179 N C -2.896 172.779 175.510 0.275 0.000 1.146 179 N CA -1.509 51.661 53.050 0.199 0.000 0.828 179 N CB 0.962 39.421 38.487 -0.046 0.000 1.158 179 N HN -0.125 nan 8.380 nan 0.000 0.519 180 P HA 0.056 nan 4.420 nan 0.000 0.267 180 P C -0.353 177.106 177.300 0.266 0.000 1.205 180 P CA -0.099 63.108 63.100 0.179 0.000 0.765 180 P CB 0.887 32.611 31.700 0.041 0.000 0.828 181 V N -0.610 119.416 119.914 0.187 0.000 3.202 181 V HA 0.977 5.097 4.120 -0.000 0.000 0.306 181 V C -0.007 176.048 176.094 -0.065 0.000 1.283 181 V CA -0.333 62.063 62.300 0.160 0.000 1.065 181 V CB 1.262 33.162 31.823 0.128 0.000 1.079 181 V HN 0.954 nan 8.190 nan 0.000 0.448 182 G N -0.592 108.147 108.800 -0.102 0.000 2.631 182 G HA2 0.553 4.513 3.960 -0.000 0.000 0.504 182 G HA3 0.553 4.513 3.960 -0.000 0.000 0.504 182 G C -0.419 174.367 174.900 -0.190 0.000 1.306 182 G CA -0.103 44.750 45.100 -0.411 0.000 0.897 182 G HN 2.812 nan 8.290 nan 0.000 0.520 183 A N -1.172 121.584 122.820 -0.107 0.000 2.599 183 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 183 A C -0.331 177.473 177.584 0.366 0.000 1.101 183 A CA 0.171 52.291 52.037 0.137 0.000 0.674 183 A CB 1.167 20.228 19.000 0.103 0.000 1.277 183 A HN 1.922 nan 8.150 nan 0.000 0.419 184 H N 1.412 120.721 119.070 0.397 0.000 2.928 184 H HA 0.124 4.680 4.556 -0.000 0.000 0.338 184 H C -1.489 173.975 175.328 0.226 0.000 1.047 184 H CA -0.409 55.802 56.048 0.272 0.000 1.435 184 H CB 1.347 31.147 29.762 0.063 0.000 1.428 184 H HN 0.307 nan 8.280 nan 0.000 0.590 185 P HA -0.185 nan 4.420 nan 0.000 0.218 185 P C 1.429 178.955 177.300 0.377 0.000 1.146 185 P CA 1.698 64.896 63.100 0.163 0.000 0.813 185 P CB 0.002 31.677 31.700 -0.043 0.000 0.778 186 S N -0.979 115.072 115.700 0.586 0.000 2.474 186 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 186 S C 1.829 176.586 174.600 0.261 0.000 0.997 186 S CA 1.034 59.476 58.200 0.402 0.000 0.949 186 S CB -1.700 61.666 63.200 0.277 0.000 0.766 186 S HN 0.346 nan 8.310 nan 0.000 0.517 187 G N 0.776 109.737 108.800 0.270 0.000 2.168 187 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.263 187 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.263 187 G C 0.284 175.309 174.900 0.207 0.000 0.977 187 G CA 0.479 45.587 45.100 0.014 0.000 0.659 187 G HN 0.574 nan 8.290 nan 0.000 0.533 188 D N -0.426 120.069 120.400 0.157 0.000 2.398 188 D HA 0.370 5.010 4.640 -0.000 0.000 0.210 188 D C 0.961 177.172 176.300 -0.149 0.000 1.094 188 D CA 0.399 54.444 54.000 0.075 0.000 0.839 188 D CB 0.262 41.089 40.800 0.045 0.000 0.963 188 D HN 0.489 nan 8.370 nan 0.000 0.506 189 M N -0.431 118.978 119.600 -0.317 0.000 2.413 189 M HA 0.518 4.998 4.480 -0.000 0.000 0.287 189 M C -0.696 174.993 176.300 -1.017 0.000 1.186 189 M CA -0.494 54.410 55.300 -0.660 0.000 0.927 189 M CB 2.853 35.171 32.600 -0.470 0.000 1.715 189 M HN 0.044 nan 8.290 nan 0.000 0.478 190 G N 1.181 109.131 108.800 -1.417 0.000 2.428 190 G HA2 0.234 4.194 3.960 -0.000 0.000 0.305 190 G HA3 0.234 4.194 3.960 -0.000 0.000 0.305 190 G C -2.032 172.546 174.900 -0.536 0.000 1.260 190 G CA -0.730 43.707 45.100 -1.104 0.000 0.853 190 G HN 0.664 nan 8.290 nan 0.000 0.480 191 E N 0.002 119.908 120.200 -0.491 0.000 2.290 191 E HA 0.383 4.733 4.350 -0.000 0.000 0.277 191 E C -1.119 175.555 176.600 0.122 0.000 1.035 191 E CA -0.259 55.826 56.400 -0.525 0.000 0.873 191 E CB 0.987 30.025 29.700 -1.102 0.000 1.029 191 E HN 0.277 nan 8.360 nan 0.000 0.419 192 D N 6.247 126.763 120.400 0.194 0.000 2.634 192 D HA 0.278 4.918 4.640 -0.000 0.000 0.318 192 D C -2.410 173.983 176.300 0.155 0.000 1.226 192 D CA -2.055 52.126 54.000 0.301 0.000 0.899 192 D CB 0.608 41.707 40.800 0.498 0.000 1.025 192 D HN 0.262 nan 8.370 nan 0.000 0.501 193 P HA 0.165 nan 4.420 nan 0.000 0.271 193 P C -0.418 176.917 177.300 0.058 0.000 1.218 193 P CA -0.326 62.809 63.100 0.058 0.000 0.780 193 P CB 0.710 32.431 31.700 0.035 0.000 0.901 194 Q N 1.134 120.968 119.800 0.057 0.000 2.271 194 Q HA 0.538 4.878 4.340 -0.000 0.000 0.258 194 Q C 0.936 176.961 176.000 0.041 0.000 0.936 194 Q CA 0.209 56.041 55.803 0.048 0.000 0.909 194 Q CB 1.345 30.115 28.738 0.052 0.000 1.253 194 Q HN 0.862 nan 8.270 nan 0.000 0.440 195 G N 2.084 110.902 108.800 0.030 0.000 2.642 195 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 195 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 195 G C -0.272 174.647 174.900 0.032 0.000 1.338 195 G CA -0.707 44.412 45.100 0.031 0.000 0.883 195 G HN 0.591 nan 8.290 nan 0.000 0.570 196 I N 3.181 123.784 120.570 0.055 0.000 2.581 196 I HA 0.201 4.370 4.170 -0.000 0.000 0.285 196 I C -1.491 174.697 176.117 0.118 0.000 1.129 196 I CA -1.110 60.244 61.300 0.090 0.000 1.397 196 I CB 0.652 38.737 38.000 0.143 0.000 1.399 196 I HN 0.242 nan 8.210 nan 0.000 0.537 197 P HA 0.173 nan 4.420 nan 0.000 0.275 197 P C -0.506 176.924 177.300 0.217 0.000 1.227 197 P CA -0.198 62.984 63.100 0.138 0.000 0.781 197 P CB 0.659 32.418 31.700 0.098 0.000 0.906 198 N N 0.662 119.451 118.700 0.149 0.000 2.409 198 N HA -0.023 4.717 4.740 -0.000 0.000 0.174 198 N C 0.072 175.673 175.510 0.152 0.000 1.037 198 N CA 0.293 53.430 53.050 0.145 0.000 0.898 198 N CB -0.222 38.319 38.487 0.090 0.000 1.010 198 N HN 0.461 nan 8.380 nan 0.000 0.445 199 N N 0.381 119.163 118.700 0.138 0.000 2.493 199 N HA 0.128 4.868 4.740 -0.000 0.000 0.275 199 N C 0.581 176.165 175.510 0.123 0.000 1.186 199 N CA -0.615 52.519 53.050 0.140 0.000 0.978 199 N CB 1.285 39.857 38.487 0.142 0.000 1.184 199 N HN -0.062 nan 8.380 nan 0.000 0.487 200 L N 1.446 122.727 121.223 0.097 0.000 1.956 200 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 200 L C 2.024 178.881 176.870 -0.022 0.000 1.073 200 L CA 1.846 56.691 54.840 0.009 0.000 0.762 200 L CB -0.706 41.358 42.059 0.009 0.000 0.889 200 L HN 0.740 nan 8.230 nan 0.000 0.433 201 M N -0.127 119.458 119.600 -0.026 0.000 2.163 201 M HA -0.161 4.319 4.480 -0.000 0.000 0.258 201 M C -0.710 175.549 176.300 -0.068 0.000 1.071 201 M CA 2.647 57.912 55.300 -0.058 0.000 1.093 201 M CB -1.504 31.107 32.600 0.019 0.000 1.285 201 M HN 0.167 nan 8.290 nan 0.000 0.420 202 P HA -0.190 nan 4.420 nan 0.000 0.216 202 P C 1.332 178.606 177.300 -0.045 0.000 1.150 202 P CA 1.530 64.628 63.100 -0.003 0.000 0.837 202 P CB -0.503 31.202 31.700 0.010 0.000 0.786 203 Y N 0.301 120.541 120.300 -0.100 0.000 2.145 203 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 203 Y C 2.389 178.176 175.900 -0.187 0.000 1.145 203 Y CA 1.384 59.420 58.100 -0.107 0.000 1.148 203 Y CB -0.916 37.488 38.460 -0.093 0.000 0.981 203 Y HN -0.223 nan 8.280 nan 0.000 0.507 204 I N -0.388 120.124 120.570 -0.097 0.000 2.208 204 I HA -0.370 3.800 4.170 -0.000 0.000 0.245 204 I C 2.603 178.387 176.117 -0.555 0.000 1.097 204 I CA 1.255 62.340 61.300 -0.357 0.000 1.363 204 I CB -0.684 36.938 38.000 -0.630 0.000 1.051 204 I HN 0.309 nan 8.210 nan 0.000 0.413 205 A N 0.021 122.505 122.820 -0.559 0.000 1.940 205 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 205 A C 2.227 179.780 177.584 -0.051 0.000 1.176 205 A CA 1.667 53.571 52.037 -0.221 0.000 0.631 205 A CB -0.577 18.459 19.000 0.060 0.000 0.814 205 A HN 0.510 nan 8.150 nan 0.000 0.446 206 Q N -0.800 118.903 119.800 -0.162 0.000 2.230 206 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 206 Q C 2.074 177.975 176.000 -0.164 0.000 0.963 206 Q CA 1.230 56.928 55.803 -0.175 0.000 0.866 206 Q CB -0.183 28.385 28.738 -0.284 0.000 0.931 206 Q HN 0.513 nan 8.270 nan 0.000 0.452 207 V N 0.767 120.563 119.914 -0.196 0.000 2.379 207 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 207 V C 2.223 178.280 176.094 -0.063 0.000 1.044 207 V CA 1.780 64.009 62.300 -0.118 0.000 1.036 207 V CB -0.722 31.056 31.823 -0.076 0.000 0.664 207 V HN 0.361 nan 8.190 nan 0.000 0.453 208 A N -0.764 122.014 122.820 -0.071 0.000 1.933 208 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 208 A C 2.318 179.971 177.584 0.116 0.000 1.175 208 A CA 1.862 53.874 52.037 -0.042 0.000 0.628 208 A CB -0.604 18.326 19.000 -0.118 0.000 0.814 208 A HN 0.341 nan 8.150 nan 0.000 0.444 209 V N -0.686 119.364 119.914 0.227 0.000 3.510 209 V HA 0.262 4.382 4.120 -0.000 0.000 0.270 209 V C 1.548 177.703 176.094 0.102 0.000 1.201 209 V CA 1.506 63.962 62.300 0.259 0.000 1.166 209 V CB -0.533 31.400 31.823 0.183 0.000 0.825 209 V HN 1.240 nan 8.190 nan 0.000 0.484 210 G N 0.341 109.168 108.800 0.045 0.000 2.157 210 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.239 210 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.239 210 G C 0.952 175.841 174.900 -0.018 0.000 0.982 210 G CA 0.579 45.685 45.100 0.011 0.000 0.650 210 G HN 0.488 nan 8.290 nan 0.000 0.527 211 R N -0.102 120.375 120.500 -0.039 0.000 2.140 211 R HA 0.239 4.579 4.340 -0.000 0.000 0.213 211 R C 1.295 177.547 176.300 -0.080 0.000 1.059 211 R CA 0.630 56.693 56.100 -0.063 0.000 1.000 211 R CB 0.088 30.336 30.300 -0.086 0.000 0.910 211 R HN 0.442 nan 8.270 nan 0.000 0.455 212 R N -0.367 120.071 120.500 -0.103 0.000 2.778 212 R HA 0.134 4.473 4.340 -0.000 0.000 0.277 212 R C -0.373 175.907 176.300 -0.032 0.000 0.977 212 R CA -0.584 55.456 56.100 -0.099 0.000 0.950 212 R CB 1.466 31.612 30.300 -0.257 0.000 1.165 212 R HN -0.017 nan 8.270 nan 0.000 0.474 213 D N 0.432 120.841 120.400 0.014 0.000 2.092 213 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 213 D C -0.010 176.320 176.300 0.049 0.000 0.978 213 D CA 1.271 55.284 54.000 0.022 0.000 0.861 213 D CB 0.319 41.128 40.800 0.015 0.000 1.005 213 D HN 0.269 nan 8.370 nan 0.000 0.450 214 S N -1.143 114.632 115.700 0.125 0.000 2.549 214 S HA 0.503 4.973 4.470 -0.000 0.000 0.280 214 S C -1.394 173.392 174.600 0.309 0.000 1.109 214 S CA -0.961 57.356 58.200 0.195 0.000 0.905 214 S CB 0.945 64.266 63.200 0.201 0.000 1.081 214 S HN 0.261 nan 8.310 nan 0.000 0.477 215 L N 4.312 125.652 121.223 0.194 0.000 2.331 215 L HA 0.782 5.122 4.340 -0.000 0.000 0.278 215 L C 0.086 176.747 176.870 -0.349 0.000 1.106 215 L CA 0.088 54.931 54.840 0.004 0.000 0.824 215 L CB 0.759 42.764 42.059 -0.090 0.000 1.142 215 L HN 0.753 nan 8.230 nan 0.000 0.443 216 A N 6.789 129.243 122.820 -0.609 0.000 2.276 216 A HA 0.548 4.868 4.320 -0.000 0.000 0.300 216 A C -0.246 176.744 177.584 -0.990 0.000 1.235 216 A CA -0.461 51.027 52.037 -0.915 0.000 0.867 216 A CB -0.163 18.586 19.000 -0.419 0.000 1.137 216 A HN 0.736 nan 8.150 nan 0.000 0.527 217 I N 3.422 123.534 120.570 -0.764 0.000 2.297 217 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 217 I C -0.758 175.257 176.117 -0.170 0.000 1.033 217 I CA -0.391 60.586 61.300 -0.537 0.000 1.253 217 I CB 0.577 38.278 38.000 -0.497 0.000 1.396 217 I HN 0.514 nan 8.210 nan 0.000 0.476 218 F N 5.309 125.253 119.950 -0.010 0.000 2.650 218 F HA 0.345 4.872 4.527 -0.000 0.000 0.338 218 F C 1.283 177.200 175.800 0.194 0.000 1.311 218 F CA -0.559 57.485 58.000 0.074 0.000 1.106 218 F CB -1.211 37.828 39.000 0.065 0.000 1.500 218 F HN 0.663 nan 8.300 nan 0.000 0.670 219 G N 2.997 111.994 108.800 0.330 0.000 3.019 219 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 219 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 219 G C -0.080 174.937 174.900 0.196 0.000 1.056 219 G CA -0.472 44.735 45.100 0.179 0.000 0.774 219 G HN 0.795 nan 8.290 nan 0.000 0.583 220 N N 0.161 118.869 118.700 0.013 0.000 2.241 220 N HA 0.182 4.921 4.740 -0.000 0.000 0.238 220 N C 0.497 175.927 175.510 -0.134 0.000 1.244 220 N CA 0.603 53.605 53.050 -0.079 0.000 0.880 220 N CB 0.728 38.895 38.487 -0.534 0.000 1.179 220 N HN 0.598 nan 8.380 nan 0.000 0.513 221 D N -1.218 119.070 120.400 -0.186 0.000 2.501 221 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 221 D C -0.403 175.812 176.300 -0.142 0.000 1.202 221 D CA -0.582 53.317 54.000 -0.168 0.000 0.829 221 D CB -0.609 40.087 40.800 -0.173 0.000 1.023 221 D HN 0.054 nan 8.370 nan 0.000 0.499 222 Y N 1.319 121.636 120.300 0.028 0.000 2.357 222 Y HA 0.263 4.813 4.550 -0.000 0.000 0.340 222 Y C -1.399 174.524 175.900 0.039 0.000 1.260 222 Y CA -1.890 56.237 58.100 0.046 0.000 1.425 222 Y CB 0.346 38.846 38.460 0.067 0.000 1.326 222 Y HN -0.103 nan 8.280 nan 0.000 0.580 223 P HA 0.064 nan 4.420 nan 0.000 0.218 223 P C -0.667 176.715 177.300 0.137 0.000 1.793 223 P CA -0.043 63.144 63.100 0.144 0.000 0.941 223 P CB -0.618 31.157 31.700 0.125 0.000 1.919 224 T N -4.183 110.455 114.554 0.140 0.000 2.942 224 T HA 0.261 4.611 4.350 -0.000 0.000 0.289 224 T C 1.209 175.954 174.700 0.076 0.000 1.044 224 T CA -0.803 61.364 62.100 0.111 0.000 1.023 224 T CB 2.141 71.079 68.868 0.115 0.000 1.123 224 T HN 0.053 nan 8.240 nan 0.000 0.512 225 E N 0.575 120.808 120.200 0.055 0.000 2.114 225 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 225 E C 0.947 177.565 176.600 0.030 0.000 1.008 225 E CA 2.315 58.736 56.400 0.034 0.000 0.810 225 E CB -0.095 29.614 29.700 0.016 0.000 0.739 225 E HN 0.837 nan 8.360 nan 0.000 0.456 226 D N -2.541 117.881 120.400 0.037 0.000 2.469 226 D HA 0.145 4.785 4.640 -0.000 0.000 0.215 226 D C 1.073 177.393 176.300 0.033 0.000 1.154 226 D CA 0.563 54.582 54.000 0.031 0.000 0.832 226 D CB 0.611 41.432 40.800 0.034 0.000 1.008 226 D HN 0.306 nan 8.370 nan 0.000 0.506 227 G N 0.195 109.032 108.800 0.063 0.000 2.179 227 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.260 227 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.260 227 G C 0.490 175.493 174.900 0.172 0.000 0.977 227 G CA 0.734 45.883 45.100 0.082 0.000 0.641 227 G HN 0.887 nan 8.290 nan 0.000 0.533 228 T N -1.340 113.318 114.554 0.173 0.000 2.945 228 T HA 0.705 5.055 4.350 -0.000 0.000 0.286 228 T C 0.886 175.690 174.700 0.172 0.000 1.025 228 T CA 0.293 62.526 62.100 0.221 0.000 1.039 228 T CB 1.987 70.956 68.868 0.167 0.000 1.068 228 T HN 1.495 nan 8.240 nan 0.000 0.497 229 G N 0.382 109.253 108.800 0.119 0.000 2.441 229 G HA2 0.480 4.440 3.960 -0.000 0.000 0.243 229 G HA3 0.480 4.440 3.960 -0.000 0.000 0.243 229 G C -0.617 174.279 174.900 -0.006 0.000 1.281 229 G CA -0.515 44.548 45.100 -0.061 0.000 0.854 229 G HN 0.804 nan 8.290 nan 0.000 0.560 230 V N 3.913 123.805 119.914 -0.037 0.000 2.513 230 V HA 0.666 4.786 4.120 -0.000 0.000 0.299 230 V C 0.009 176.027 176.094 -0.127 0.000 1.035 230 V CA -0.790 61.502 62.300 -0.014 0.000 0.889 230 V CB 1.547 33.395 31.823 0.043 0.000 0.988 230 V HN 0.801 nan 8.190 nan 0.000 0.440 231 R N 1.652 122.045 120.500 -0.177 0.000 2.831 231 R HA 0.426 4.766 4.340 -0.000 0.000 0.266 231 R C -1.362 174.682 176.300 -0.427 0.000 1.051 231 R CA -0.878 54.937 56.100 -0.475 0.000 0.943 231 R CB 1.616 31.465 30.300 -0.751 0.000 1.228 231 R HN 0.648 nan 8.270 nan 0.000 0.467 232 D N 1.519 121.680 120.400 -0.398 0.000 2.499 232 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 232 D C -0.779 175.395 176.300 -0.209 0.000 1.124 232 D CA -0.285 53.614 54.000 -0.169 0.000 0.938 232 D CB -0.174 40.629 40.800 0.005 0.000 1.014 232 D HN 0.208 nan 8.370 nan 0.000 0.517 233 Y N 2.107 122.453 120.300 0.077 0.000 2.359 233 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 233 Y C 0.795 176.760 175.900 0.109 0.000 1.143 233 Y CA -0.368 57.790 58.100 0.097 0.000 1.318 233 Y CB 0.917 39.417 38.460 0.067 0.000 1.234 233 Y HN 0.265 nan 8.280 nan 0.000 0.522 234 I N 3.347 124.081 120.570 0.274 0.000 2.499 234 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 234 I C -0.706 175.532 176.117 0.202 0.000 1.048 234 I CA -0.913 60.524 61.300 0.229 0.000 1.062 234 I CB 0.957 39.100 38.000 0.237 0.000 1.238 234 I HN 0.637 nan 8.210 nan 0.000 0.426 235 H N 6.505 125.636 119.070 0.103 0.000 2.886 235 H HA 0.020 4.576 4.556 -0.000 0.000 0.329 235 H C 0.867 176.188 175.328 -0.013 0.000 1.044 235 H CA 0.911 56.992 56.048 0.054 0.000 1.456 235 H CB 1.936 31.721 29.762 0.037 0.000 1.464 235 H HN 0.676 nan 8.280 nan 0.000 0.573 236 V N 6.356 126.222 119.914 -0.080 0.000 2.546 236 V HA -0.273 3.846 4.120 -0.000 0.000 0.254 236 V C 2.062 178.157 176.094 0.001 0.000 1.076 236 V CA 1.824 63.990 62.300 -0.224 0.000 1.087 236 V CB -0.360 31.041 31.823 -0.703 0.000 0.674 236 V HN 0.708 nan 8.190 nan 0.000 0.470 237 M N -1.079 118.767 119.600 0.411 0.000 2.254 237 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 237 M C 1.903 178.270 176.300 0.113 0.000 1.066 237 M CA 1.453 56.843 55.300 0.151 0.000 1.123 237 M CB -1.161 31.428 32.600 -0.017 0.000 1.388 237 M HN 0.384 nan 8.290 nan 0.000 0.425 238 D N 0.508 121.004 120.400 0.161 0.000 2.117 238 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 238 D C 2.067 178.608 176.300 0.401 0.000 0.982 238 D CA 0.852 55.007 54.000 0.259 0.000 0.828 238 D CB -0.061 40.889 40.800 0.251 0.000 0.967 238 D HN 0.141 nan 8.370 nan 0.000 0.464 239 L N 1.410 122.764 121.223 0.219 0.000 1.989 239 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 239 L C 2.361 179.267 176.870 0.059 0.000 1.071 239 L CA 1.735 56.612 54.840 0.062 0.000 0.749 239 L CB -1.188 40.772 42.059 -0.165 0.000 0.890 239 L HN -0.054 nan 8.230 nan 0.000 0.431 240 A N -0.793 122.019 122.820 -0.013 0.000 1.873 240 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 240 A C 2.034 179.694 177.584 0.125 0.000 1.193 240 A CA 2.139 54.174 52.037 -0.003 0.000 0.629 240 A CB -0.944 18.064 19.000 0.013 0.000 0.826 240 A HN 0.522 nan 8.150 nan 0.000 0.447 241 D N -0.495 120.015 120.400 0.183 0.000 2.104 241 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 241 D C 2.103 178.537 176.300 0.224 0.000 0.994 241 D CA 1.584 55.725 54.000 0.235 0.000 0.830 241 D CB -0.913 40.054 40.800 0.278 0.000 0.959 241 D HN 0.456 nan 8.370 nan 0.000 0.452 242 G N -0.034 108.859 108.800 0.156 0.000 2.469 242 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 242 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 242 G C 1.352 176.068 174.900 -0.307 0.000 1.136 242 G CA 1.141 45.848 45.100 -0.656 0.000 0.759 242 G HN 0.344 nan 8.290 nan 0.000 0.562 243 H N -0.264 118.698 119.070 -0.181 0.000 2.353 243 H HA 0.009 4.565 4.556 -0.000 0.000 0.300 243 H C 2.779 178.065 175.328 -0.071 0.000 1.090 243 H CA 1.165 57.157 56.048 -0.093 0.000 1.327 243 H CB -0.361 29.419 29.762 0.029 0.000 1.383 243 H HN 0.216 nan 8.280 nan 0.000 0.508 244 V N -0.178 119.796 119.914 0.101 0.000 2.295 244 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 244 V C 2.452 178.552 176.094 0.011 0.000 1.049 244 V CA 1.566 63.897 62.300 0.052 0.000 1.024 244 V CB -0.718 31.170 31.823 0.109 0.000 0.648 244 V HN 0.245 nan 8.190 nan 0.000 0.447 245 V N 0.504 120.429 119.914 0.018 0.000 2.255 245 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 245 V C 2.771 178.818 176.094 -0.079 0.000 1.051 245 V CA 2.219 64.519 62.300 -0.001 0.000 1.018 245 V CB -1.314 30.529 31.823 0.033 0.000 0.641 245 V HN 0.561 nan 8.190 nan 0.000 0.445 246 A N -0.466 122.257 122.820 -0.162 0.000 1.883 246 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 246 A C 2.317 179.831 177.584 -0.117 0.000 1.186 246 A CA 2.565 54.487 52.037 -0.192 0.000 0.624 246 A CB -0.575 18.263 19.000 -0.269 0.000 0.822 246 A HN 0.543 nan 8.150 nan 0.000 0.444 247 M N -0.632 118.906 119.600 -0.104 0.000 2.117 247 M HA -0.197 4.282 4.480 -0.000 0.000 0.262 247 M C 1.881 178.134 176.300 -0.079 0.000 1.065 247 M CA 2.264 57.507 55.300 -0.094 0.000 1.114 247 M CB -0.269 32.256 32.600 -0.126 0.000 1.361 247 M HN 0.546 nan 8.290 nan 0.000 0.408 248 E N -0.067 120.098 120.200 -0.058 0.000 2.107 248 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 248 E C 1.792 178.383 176.600 -0.014 0.000 0.982 248 E CA 1.029 57.423 56.400 -0.010 0.000 0.809 248 E CB 0.108 29.838 29.700 0.051 0.000 0.756 248 E HN 0.549 nan 8.360 nan 0.000 0.459 249 K N 0.086 120.464 120.400 -0.037 0.000 2.361 249 K HA 0.097 4.417 4.320 -0.000 0.000 0.196 249 K C 1.676 178.232 176.600 -0.073 0.000 1.039 249 K CA 0.347 56.607 56.287 -0.045 0.000 1.001 249 K CB 0.430 32.896 32.500 -0.056 0.000 0.795 249 K HN 0.119 nan 8.250 nan 0.000 0.495 250 L N 0.611 121.781 121.223 -0.088 0.000 2.590 250 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 250 L C 0.699 177.550 176.870 -0.031 0.000 1.099 250 L CA -0.444 54.323 54.840 -0.123 0.000 0.872 250 L CB 0.140 42.109 42.059 -0.150 0.000 1.088 250 L HN -0.039 nan 8.230 nan 0.000 0.479 251 A N 1.164 123.973 122.820 -0.019 0.000 2.566 251 A HA -0.004 4.316 4.320 -0.000 0.000 0.245 251 A C 0.813 178.400 177.584 0.004 0.000 1.056 251 A CA 0.303 52.336 52.037 -0.007 0.000 0.757 251 A CB -0.195 18.793 19.000 -0.020 0.000 0.979 251 A HN 0.641 nan 8.150 nan 0.000 0.508 252 N N -0.587 118.119 118.700 0.010 0.000 2.828 252 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 252 N C -0.126 175.415 175.510 0.051 0.000 1.044 252 N CA 1.906 54.965 53.050 0.015 0.000 0.851 252 N CB -1.132 37.354 38.487 -0.001 0.000 1.136 252 N HN 0.894 nan 8.380 nan 0.000 0.572 253 K N 1.689 122.142 120.400 0.088 0.000 2.296 253 K HA 0.281 4.601 4.320 -0.000 0.000 0.257 253 K C -2.549 174.217 176.600 0.277 0.000 1.088 253 K CA -1.689 54.675 56.287 0.128 0.000 0.980 253 K CB 0.985 33.509 32.500 0.039 0.000 1.430 253 K HN -0.167 nan 8.250 nan 0.000 0.441 254 P HA 0.055 nan 4.420 nan 0.000 0.263 254 P C 0.022 177.393 177.300 0.118 0.000 1.175 254 P CA 0.508 63.699 63.100 0.153 0.000 0.761 254 P CB 0.840 32.598 31.700 0.096 0.000 0.794 255 G N 0.649 109.420 108.800 -0.048 0.000 2.353 255 G HA2 0.106 4.066 3.960 -0.000 0.000 0.424 255 G HA3 0.106 4.066 3.960 -0.000 0.000 0.424 255 G C -1.784 172.754 174.900 -0.602 0.000 1.320 255 G CA -0.803 44.112 45.100 -0.308 0.000 0.995 255 G HN 0.388 nan 8.290 nan 0.000 0.580 256 V N 2.518 122.126 119.914 -0.510 0.000 2.293 256 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 256 V C -0.534 175.341 176.094 -0.365 0.000 1.021 256 V CA -0.830 61.261 62.300 -0.347 0.000 0.815 256 V CB 0.928 32.650 31.823 -0.169 0.000 1.025 256 V HN 0.671 nan 8.190 nan 0.000 0.448 257 H N 5.746 124.818 119.070 0.003 0.000 2.640 257 H HA 0.499 5.055 4.556 -0.000 0.000 0.297 257 H C -0.289 174.924 175.328 -0.192 0.000 1.073 257 H CA -0.358 55.633 56.048 -0.095 0.000 1.305 257 H CB 1.407 31.236 29.762 0.113 0.000 1.404 257 H HN 0.447 nan 8.280 nan 0.000 0.459 258 I N 4.262 124.649 120.570 -0.305 0.000 2.377 258 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 258 I C -0.807 175.028 176.117 -0.471 0.000 0.987 258 I CA -0.623 60.537 61.300 -0.234 0.000 1.185 258 I CB 0.903 38.816 38.000 -0.145 0.000 1.341 258 I HN 0.393 nan 8.210 nan 0.000 0.455 259 Y N 3.745 124.097 120.300 0.087 0.000 2.470 259 Y HA 0.330 4.879 4.550 -0.000 0.000 0.341 259 Y C -0.134 175.857 175.900 0.152 0.000 1.021 259 Y CA -1.094 57.063 58.100 0.094 0.000 1.025 259 Y CB 1.433 39.907 38.460 0.023 0.000 1.266 259 Y HN 0.440 nan 8.280 nan 0.000 0.448 260 N N 3.032 121.958 118.700 0.376 0.000 2.488 260 N HA 0.369 5.109 4.740 -0.000 0.000 0.274 260 N C -1.121 174.601 175.510 0.353 0.000 1.111 260 N CA -0.169 53.164 53.050 0.471 0.000 0.974 260 N CB 0.940 39.657 38.487 0.383 0.000 1.089 260 N HN 0.574 nan 8.380 nan 0.000 0.465 261 L N 2.045 123.524 121.223 0.427 0.000 2.297 261 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 261 L C 0.819 177.903 176.870 0.357 0.000 1.040 261 L CA -0.554 54.438 54.840 0.252 0.000 0.867 261 L CB 0.924 43.049 42.059 0.110 0.000 1.244 261 L HN 0.508 nan 8.230 nan 0.000 0.433 262 G N 0.757 109.708 108.800 0.251 0.000 2.682 262 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 262 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 262 G C 0.060 175.035 174.900 0.126 0.000 1.425 262 G CA 0.150 45.299 45.100 0.082 0.000 0.807 262 G HN 0.395 nan 8.290 nan 0.000 0.482 263 A N -1.417 121.434 122.820 0.052 0.000 2.072 263 A HA 0.480 4.800 4.320 -0.000 0.000 0.216 263 A C 1.946 179.513 177.584 -0.027 0.000 1.156 263 A CA 1.545 53.591 52.037 0.015 0.000 0.701 263 A CB -0.527 18.480 19.000 0.012 0.000 0.816 263 A HN 2.664 nan 8.150 nan 0.000 0.458 264 G N -1.913 106.864 108.800 -0.039 0.000 2.141 264 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.242 264 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.242 264 G C 0.143 175.006 174.900 -0.062 0.000 0.982 264 G CA 0.564 45.668 45.100 0.007 0.000 0.662 264 G HN 1.716 nan 8.290 nan 0.000 0.527 265 V N -0.796 119.010 119.914 -0.180 0.000 3.147 265 V HA 0.936 5.056 4.120 -0.000 0.000 0.306 265 V C 0.290 176.118 176.094 -0.443 0.000 1.209 265 V CA 0.340 62.372 62.300 -0.446 0.000 1.023 265 V CB 2.151 33.798 31.823 -0.293 0.000 1.059 265 V HN 1.323 nan 8.190 nan 0.000 0.435 266 G N 2.415 110.794 108.800 -0.702 0.000 2.400 266 G HA2 0.702 4.662 3.960 -0.000 0.000 0.333 266 G HA3 0.702 4.662 3.960 -0.000 0.000 0.333 266 G C -1.170 173.596 174.900 -0.223 0.000 1.143 266 G CA -0.683 44.169 45.100 -0.413 0.000 0.914 266 G HN 0.869 nan 8.290 nan 0.000 0.480 267 N N -0.744 117.932 118.700 -0.041 0.000 2.235 267 N HA 0.517 5.257 4.740 -0.000 0.000 0.293 267 N C -0.083 175.490 175.510 0.105 0.000 1.083 267 N CA -0.678 52.398 53.050 0.045 0.000 0.801 267 N CB 2.318 40.885 38.487 0.134 0.000 1.559 267 N HN 0.649 nan 8.380 nan 0.000 0.472 268 S N 0.068 115.797 115.700 0.049 0.000 2.645 268 S HA 0.265 4.734 4.470 -0.000 0.000 0.266 268 S C 1.186 175.809 174.600 0.039 0.000 1.258 268 S CA -0.700 57.530 58.200 0.050 0.000 0.990 268 S CB 0.932 64.148 63.200 0.026 0.000 0.967 268 S HN 0.244 nan 8.310 nan 0.000 0.556 269 V N 1.591 121.517 119.914 0.019 0.000 2.295 269 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 269 V C 2.449 178.464 176.094 -0.132 0.000 1.049 269 V CA 1.965 64.233 62.300 -0.054 0.000 1.024 269 V CB -1.152 30.622 31.823 -0.082 0.000 0.648 269 V HN 0.800 nan 8.190 nan 0.000 0.447 270 L N -0.281 120.875 121.223 -0.111 0.000 2.012 270 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 270 L C 2.456 179.269 176.870 -0.096 0.000 1.073 270 L CA 1.713 56.466 54.840 -0.146 0.000 0.748 270 L CB -0.838 41.179 42.059 -0.071 0.000 0.891 270 L HN 0.352 nan 8.230 nan 0.000 0.431 271 D N -0.204 120.165 120.400 -0.053 0.000 2.116 271 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 271 D C 2.291 178.557 176.300 -0.057 0.000 0.998 271 D CA 1.304 55.280 54.000 -0.040 0.000 0.836 271 D CB -0.325 40.462 40.800 -0.022 0.000 0.951 271 D HN 0.114 nan 8.370 nan 0.000 0.449 272 V N 0.642 120.499 119.914 -0.095 0.000 2.343 272 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 272 V C 2.682 178.739 176.094 -0.062 0.000 1.051 272 V CA 1.009 63.229 62.300 -0.133 0.000 1.036 272 V CB -0.487 31.161 31.823 -0.292 0.000 0.654 272 V HN 0.053 nan 8.190 nan 0.000 0.451 273 V N 0.642 120.494 119.914 -0.104 0.000 2.255 273 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 273 V C 2.149 178.248 176.094 0.007 0.000 1.051 273 V CA 2.675 64.926 62.300 -0.083 0.000 1.018 273 V CB -0.975 30.721 31.823 -0.211 0.000 0.641 273 V HN 0.648 nan 8.190 nan 0.000 0.445 274 N N 0.175 118.866 118.700 -0.015 0.000 2.069 274 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 274 N C 1.905 177.421 175.510 0.009 0.000 1.031 274 N CA 1.284 54.339 53.050 0.009 0.000 0.852 274 N CB -0.337 38.150 38.487 -0.000 0.000 1.018 274 N HN 0.500 nan 8.380 nan 0.000 0.423 275 A N 0.442 123.264 122.820 0.003 0.000 1.978 275 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 275 A C 1.907 179.480 177.584 -0.020 0.000 1.170 275 A CA 1.099 53.128 52.037 -0.013 0.000 0.636 275 A CB -0.712 18.277 19.000 -0.019 0.000 0.810 275 A HN 0.325 nan 8.150 nan 0.000 0.448 276 F N 0.535 120.425 119.950 -0.100 0.000 2.187 276 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 276 F C 2.718 178.410 175.800 -0.180 0.000 1.091 276 F CA 1.590 59.514 58.000 -0.126 0.000 1.308 276 F CB -0.165 38.762 39.000 -0.122 0.000 1.030 276 F HN 0.187 nan 8.300 nan 0.000 0.487 277 S N 0.214 115.964 115.700 0.084 0.000 2.365 277 S HA -0.304 4.165 4.470 -0.000 0.000 0.225 277 S C 2.019 176.561 174.600 -0.097 0.000 1.039 277 S CA 1.820 60.012 58.200 -0.014 0.000 1.033 277 S CB -0.455 62.750 63.200 0.009 0.000 0.887 277 S HN 0.374 nan 8.310 nan 0.000 0.447 278 K N 1.521 121.873 120.400 -0.080 0.000 2.009 278 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 278 K C 2.179 178.689 176.600 -0.150 0.000 1.049 278 K CA 1.424 57.656 56.287 -0.092 0.000 0.929 278 K CB -0.464 31.998 32.500 -0.063 0.000 0.714 278 K HN 0.271 nan 8.250 nan 0.000 0.440 279 A N 0.778 123.461 122.820 -0.230 0.000 1.933 279 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 279 A C 2.393 179.738 177.584 -0.398 0.000 1.175 279 A CA 1.609 53.474 52.037 -0.287 0.000 0.628 279 A CB -0.928 17.812 19.000 -0.433 0.000 0.814 279 A HN 0.749 nan 8.150 nan 0.000 0.444 280 C N -2.722 116.186 119.300 -0.653 0.000 2.754 280 C HA 0.567 5.027 4.460 -0.000 0.000 0.276 280 C C 1.681 176.429 174.990 -0.404 0.000 1.264 280 C CA -0.050 58.354 59.018 -1.024 0.000 1.700 280 C CB -0.905 25.722 27.740 -1.856 0.000 1.885 280 C HN 1.679 nan 8.230 nan 0.000 0.607 281 G N 1.521 110.189 108.800 -0.221 0.000 2.160 281 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.251 281 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.251 281 G C -0.171 174.674 174.900 -0.092 0.000 1.008 281 G CA 0.762 45.801 45.100 -0.103 0.000 0.724 281 G HN 1.109 nan 8.290 nan 0.000 0.514 282 K N -1.293 119.033 120.400 -0.123 0.000 2.578 282 K HA 0.591 4.911 4.320 -0.000 0.000 0.269 282 K C -3.404 173.152 176.600 -0.073 0.000 0.941 282 K CA -2.028 54.209 56.287 -0.084 0.000 0.847 282 K CB 2.399 34.849 32.500 -0.085 0.000 1.397 282 K HN -0.039 nan 8.250 nan 0.000 0.422 283 P HA 0.018 nan 4.420 nan 0.000 0.267 283 P C -0.080 177.206 177.300 -0.023 0.000 1.209 283 P CA -0.331 62.755 63.100 -0.024 0.000 0.763 283 P CB 0.781 32.464 31.700 -0.028 0.000 0.816 284 V N 4.349 124.270 119.914 0.012 0.000 2.555 284 V HA 0.033 4.153 4.120 -0.000 0.000 0.286 284 V C 1.111 177.228 176.094 0.038 0.000 1.044 284 V CA -0.087 62.221 62.300 0.013 0.000 1.026 284 V CB 0.055 31.890 31.823 0.021 0.000 0.981 284 V HN 0.581 nan 8.190 nan 0.000 0.480 285 N N 4.486 123.181 118.700 -0.008 0.000 2.520 285 N HA 0.343 5.083 4.740 -0.000 0.000 0.273 285 N C -0.877 174.656 175.510 0.039 0.000 1.155 285 N CA 0.027 53.047 53.050 -0.050 0.000 0.967 285 N CB 0.399 38.864 38.487 -0.036 0.000 1.092 285 N HN 0.604 nan 8.380 nan 0.000 0.457 286 Y N -0.172 120.094 120.300 -0.057 0.000 2.670 286 Y HA 0.547 5.097 4.550 -0.000 0.000 0.334 286 Y C -1.043 174.796 175.900 -0.102 0.000 1.185 286 Y CA -1.144 56.885 58.100 -0.118 0.000 1.053 286 Y CB 1.024 39.309 38.460 -0.291 0.000 1.298 286 Y HN 0.555 nan 8.280 nan 0.000 0.459 287 H N -0.496 118.538 119.070 -0.060 0.000 3.008 287 H HA 0.529 5.085 4.556 -0.000 0.000 0.354 287 H C -2.143 173.009 175.328 -0.292 0.000 1.252 287 H CA -1.584 54.375 56.048 -0.149 0.000 1.117 287 H CB 1.564 31.296 29.762 -0.050 0.000 1.857 287 H HN 0.620 nan 8.280 nan 0.000 0.547 288 F N 0.960 120.988 119.950 0.131 0.000 2.410 288 F HA 0.609 5.136 4.527 -0.000 0.000 0.348 288 F C 0.770 176.611 175.800 0.069 0.000 1.106 288 F CA 0.244 58.269 58.000 0.041 0.000 1.163 288 F CB 1.399 40.448 39.000 0.082 0.000 1.129 288 F HN 0.819 nan 8.300 nan 0.000 0.516 289 A N 4.571 127.516 122.820 0.209 0.000 2.437 289 A HA 0.908 5.228 4.320 -0.000 0.000 0.288 289 A C -2.755 174.968 177.584 0.232 0.000 1.201 289 A CA -1.965 50.212 52.037 0.233 0.000 0.795 289 A CB 1.096 20.233 19.000 0.229 0.000 1.359 289 A HN 0.429 nan 8.150 nan 0.000 0.435 290 P HA 0.315 nan 4.420 nan 0.000 0.274 290 P C -0.625 176.754 177.300 0.133 0.000 1.237 290 P CA -0.356 62.811 63.100 0.112 0.000 0.793 290 P CB 0.349 32.086 31.700 0.061 0.000 0.977 291 R N 0.757 121.305 120.500 0.079 0.000 2.698 291 R HA 0.095 4.435 4.340 -0.000 0.000 0.266 291 R C 0.858 177.193 176.300 0.058 0.000 1.026 291 R CA 0.161 56.342 56.100 0.135 0.000 1.102 291 R CB 0.152 30.494 30.300 0.069 0.000 0.978 291 R HN 0.461 nan 8.270 nan 0.000 0.436 292 R N 1.236 121.768 120.500 0.054 0.000 2.531 292 R HA 0.007 4.347 4.340 -0.000 0.000 0.273 292 R C -0.114 176.174 176.300 -0.020 0.000 1.070 292 R CA -0.414 55.598 56.100 -0.146 0.000 1.112 292 R CB 0.767 30.930 30.300 -0.228 0.000 1.049 292 R HN 0.458 nan 8.270 nan 0.000 0.508 293 E N 1.309 121.473 120.200 -0.061 0.000 2.366 293 E HA 0.035 4.385 4.350 -0.000 0.000 0.266 293 E C 0.462 177.070 176.600 0.014 0.000 1.015 293 E CA 1.201 57.592 56.400 -0.014 0.000 0.906 293 E CB 0.975 30.654 29.700 -0.035 0.000 0.979 293 E HN 0.895 nan 8.360 nan 0.000 0.443 294 G N 4.359 113.186 108.800 0.043 0.000 2.162 294 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 294 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 294 G C 0.147 175.095 174.900 0.080 0.000 0.976 294 G CA 0.273 45.405 45.100 0.054 0.000 0.655 294 G HN 0.546 nan 8.290 nan 0.000 0.533 295 D N 0.316 120.781 120.400 0.109 0.000 2.389 295 D HA 0.404 5.044 4.640 -0.000 0.000 0.247 295 D C 1.139 177.505 176.300 0.109 0.000 1.128 295 D CA 0.053 54.128 54.000 0.126 0.000 0.884 295 D CB 0.768 41.668 40.800 0.167 0.000 1.194 295 D HN 0.270 nan 8.370 nan 0.000 0.441 296 L N 4.324 125.601 121.223 0.091 0.000 2.399 296 L HA 0.208 4.548 4.340 -0.000 0.000 0.266 296 L C -1.053 175.744 176.870 -0.122 0.000 1.114 296 L CA -1.539 53.346 54.840 0.076 0.000 0.804 296 L CB 1.248 43.422 42.059 0.192 0.000 1.146 296 L HN 0.290 nan 8.230 nan 0.000 0.451 297 P HA 0.063 nan 4.420 nan 0.000 0.221 297 P C -0.488 176.708 177.300 -0.174 0.000 1.155 297 P CA 0.566 63.401 63.100 -0.443 0.000 0.812 297 P CB 0.494 32.130 31.700 -0.107 0.000 0.801 298 A N -1.001 121.835 122.820 0.027 0.000 2.573 298 A HA 0.615 4.935 4.320 -0.000 0.000 0.299 298 A C -1.836 175.830 177.584 0.138 0.000 1.060 298 A CA -0.632 51.447 52.037 0.070 0.000 0.736 298 A CB 0.277 19.364 19.000 0.145 0.000 1.280 298 A HN 0.151 nan 8.150 nan 0.000 0.401 299 Y N -1.707 118.592 120.300 -0.002 0.000 2.641 299 Y HA 0.803 5.353 4.550 -0.000 0.000 0.333 299 Y C -1.314 174.586 175.900 -0.001 0.000 1.174 299 Y CA -1.428 56.490 58.100 -0.303 0.000 1.057 299 Y CB 0.339 38.445 38.460 -0.591 0.000 1.322 299 Y HN 1.627 nan 8.280 nan 0.000 0.457 300 W N 0.913 122.100 121.300 -0.190 0.000 3.066 300 W HA 0.938 5.598 4.660 -0.000 0.000 0.330 300 W C -1.643 174.700 176.519 -0.294 0.000 1.253 300 W CA -1.600 55.626 57.345 -0.198 0.000 1.187 300 W CB 0.852 30.176 29.460 -0.226 0.000 1.434 300 W HN 0.863 nan 8.180 nan 0.000 0.572 301 A N 1.367 123.891 122.820 -0.494 0.000 2.286 301 A HA 0.449 4.769 4.320 -0.000 0.000 0.286 301 A C -0.761 176.700 177.584 -0.204 0.000 1.097 301 A CA -0.187 51.416 52.037 -0.723 0.000 0.821 301 A CB 0.673 18.929 19.000 -1.240 0.000 1.076 301 A HN 0.636 nan 8.150 nan 0.000 0.490 302 D N 1.084 121.386 120.400 -0.163 0.000 2.427 302 D HA 0.486 5.126 4.640 -0.000 0.000 0.226 302 D C 0.205 176.497 176.300 -0.012 0.000 1.076 302 D CA 0.110 54.076 54.000 -0.056 0.000 0.849 302 D CB 1.373 42.117 40.800 -0.093 0.000 1.052 302 D HN 0.428 nan 8.370 nan 0.000 0.515 303 A N 2.977 125.820 122.820 0.038 0.000 2.500 303 A HA 0.155 4.475 4.320 -0.000 0.000 0.267 303 A C 1.792 179.464 177.584 0.147 0.000 1.290 303 A CA -0.190 51.922 52.037 0.125 0.000 0.928 303 A CB 0.126 19.238 19.000 0.187 0.000 1.066 303 A HN 0.480 nan 8.150 nan 0.000 0.516 304 S N 0.570 116.329 115.700 0.098 0.000 2.370 304 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 304 S C 1.991 176.673 174.600 0.136 0.000 1.033 304 S CA 1.711 59.967 58.200 0.094 0.000 1.011 304 S CB -0.185 63.055 63.200 0.066 0.000 0.852 304 S HN 0.705 nan 8.310 nan 0.000 0.457 305 K N 1.316 121.816 120.400 0.167 0.000 2.020 305 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 305 K C 2.336 179.131 176.600 0.325 0.000 1.050 305 K CA 1.400 57.829 56.287 0.237 0.000 0.929 305 K CB -0.404 32.238 32.500 0.237 0.000 0.714 305 K HN 0.340 nan 8.250 nan 0.000 0.443 306 A N 1.481 124.512 122.820 0.351 0.000 1.933 306 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 306 A C 1.921 179.617 177.584 0.185 0.000 1.175 306 A CA 1.924 54.070 52.037 0.183 0.000 0.628 306 A CB -0.643 18.496 19.000 0.232 0.000 0.814 306 A HN 0.481 nan 8.150 nan 0.000 0.444 307 D N -0.299 120.223 120.400 0.203 0.000 2.108 307 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 307 D C 2.157 178.510 176.300 0.089 0.000 0.995 307 D CA 1.545 55.615 54.000 0.116 0.000 0.834 307 D CB -0.201 40.638 40.800 0.065 0.000 0.967 307 D HN 0.160 nan 8.370 nan 0.000 0.446 308 R N 1.039 121.597 120.500 0.097 0.000 2.115 308 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 308 R C 2.232 178.585 176.300 0.088 0.000 1.133 308 R CA 1.939 58.091 56.100 0.086 0.000 0.935 308 R CB -0.787 29.573 30.300 0.101 0.000 0.853 308 R HN 0.431 nan 8.270 nan 0.000 0.433 309 E N -0.801 119.473 120.200 0.124 0.000 2.170 309 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 309 E C 1.570 178.189 176.600 0.032 0.000 0.981 309 E CA 0.769 57.237 56.400 0.113 0.000 0.830 309 E CB 0.162 30.016 29.700 0.257 0.000 0.775 309 E HN 0.303 nan 8.360 nan 0.000 0.470 310 L N 0.206 121.419 121.223 -0.016 0.000 2.858 310 L HA 0.186 4.526 4.340 -0.000 0.000 0.251 310 L C 0.251 177.150 176.870 0.048 0.000 1.149 310 L CA -0.237 54.575 54.840 -0.045 0.000 0.955 310 L CB 0.209 42.160 42.059 -0.180 0.000 1.289 310 L HN 0.077 nan 8.230 nan 0.000 0.542 311 N N 0.047 118.784 118.700 0.061 0.000 2.714 311 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 311 N C -0.609 174.948 175.510 0.078 0.000 1.117 311 N CA 0.509 53.590 53.050 0.052 0.000 0.719 311 N CB -1.023 37.483 38.487 0.031 0.000 1.081 311 N HN 0.519 nan 8.380 nan 0.000 0.557 312 W N 1.311 122.571 121.300 -0.067 0.000 2.551 312 W HA 0.644 5.304 4.660 -0.000 0.000 0.330 312 W C 0.063 176.558 176.519 -0.040 0.000 1.063 312 W CA -0.618 56.691 57.345 -0.060 0.000 1.222 312 W CB 0.783 30.188 29.460 -0.092 0.000 1.349 312 W HN 0.233 nan 8.180 nan 0.000 0.536 313 R N 4.406 124.088 120.500 -1.363 0.000 2.690 313 R HA 0.537 4.877 4.340 -0.000 0.000 0.269 313 R C -1.324 174.134 176.300 -1.403 0.000 1.037 313 R CA -0.807 54.512 56.100 -1.301 0.000 0.877 313 R CB 0.573 30.568 30.300 -0.508 0.000 1.255 313 R HN 0.598 nan 8.270 nan 0.000 0.467 314 V N -0.317 119.041 119.914 -0.926 0.000 2.924 314 V HA 0.369 4.489 4.120 -0.000 0.000 0.305 314 V C 0.915 176.812 176.094 -0.328 0.000 1.073 314 V CA 0.686 62.689 62.300 -0.496 0.000 1.098 314 V CB 1.113 32.817 31.823 -0.198 0.000 1.000 314 V HN 1.075 nan 8.190 nan 0.000 0.484 315 T N 0.253 114.670 114.554 -0.228 0.000 2.958 315 T HA 0.347 4.697 4.350 -0.000 0.000 0.256 315 T C 0.743 175.363 174.700 -0.133 0.000 0.983 315 T CA -0.396 61.599 62.100 -0.176 0.000 0.924 315 T CB 0.050 68.813 68.868 -0.175 0.000 1.136 315 T HN 0.621 nan 8.240 nan 0.000 0.506 316 R N 3.012 123.436 120.500 -0.126 0.000 2.490 316 R HA 0.586 4.926 4.340 -0.000 0.000 0.278 316 R C 0.721 177.007 176.300 -0.024 0.000 1.069 316 R CA 0.078 56.112 56.100 -0.110 0.000 1.080 316 R CB 0.813 30.987 30.300 -0.210 0.000 1.030 316 R HN 0.510 nan 8.270 nan 0.000 0.491 317 T N -0.971 113.582 114.554 -0.003 0.000 2.923 317 T HA 0.207 4.557 4.350 -0.000 0.000 0.281 317 T C 0.960 175.694 174.700 0.056 0.000 0.995 317 T CA -0.891 61.217 62.100 0.014 0.000 0.985 317 T CB 0.710 69.571 68.868 -0.011 0.000 1.114 317 T HN 0.397 nan 8.240 nan 0.000 0.548 318 L N 0.461 121.705 121.223 0.036 0.000 2.046 318 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 318 L C 1.972 178.856 176.870 0.022 0.000 1.077 318 L CA 1.986 56.849 54.840 0.039 0.000 0.747 318 L CB -1.122 40.947 42.059 0.016 0.000 0.896 318 L HN 0.694 nan 8.230 nan 0.000 0.432 319 D N -0.079 120.323 120.400 0.003 0.000 2.123 319 D HA -0.203 4.436 4.640 -0.000 0.000 0.196 319 D C 2.050 178.349 176.300 -0.002 0.000 0.992 319 D CA 1.665 55.654 54.000 -0.018 0.000 0.833 319 D CB -0.030 40.752 40.800 -0.029 0.000 0.954 319 D HN 0.579 nan 8.370 nan 0.000 0.455 320 E N 0.066 120.287 120.200 0.035 0.000 2.110 320 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 320 E C 2.253 178.955 176.600 0.169 0.000 0.988 320 E CA 0.675 57.123 56.400 0.081 0.000 0.804 320 E CB -0.135 29.603 29.700 0.062 0.000 0.745 320 E HN 0.305 nan 8.360 nan 0.000 0.458 321 M N 0.795 120.504 119.600 0.181 0.000 2.080 321 M HA -0.197 4.282 4.480 -0.000 0.000 0.260 321 M C 2.548 178.879 176.300 0.052 0.000 1.068 321 M CA 1.742 57.112 55.300 0.116 0.000 1.109 321 M CB -0.339 32.304 32.600 0.072 0.000 1.342 321 M HN 0.148 nan 8.290 nan 0.000 0.405 322 A N -0.044 122.777 122.820 0.002 0.000 1.877 322 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 322 A C 2.002 179.441 177.584 -0.242 0.000 1.186 322 A CA 1.705 53.650 52.037 -0.154 0.000 0.620 322 A CB -0.777 18.105 19.000 -0.197 0.000 0.822 322 A HN 0.543 nan 8.150 nan 0.000 0.443 323 Q N -0.297 119.442 119.800 -0.100 0.000 2.030 323 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 323 Q C 1.653 177.718 176.000 0.108 0.000 0.986 323 Q CA 1.717 57.511 55.803 -0.015 0.000 0.843 323 Q CB -0.269 28.464 28.738 -0.009 0.000 0.904 323 Q HN 0.589 nan 8.270 nan 0.000 0.420 324 D N -0.379 120.109 120.400 0.147 0.000 2.149 324 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 324 D C 1.837 178.313 176.300 0.293 0.000 0.990 324 D CA 1.476 55.626 54.000 0.249 0.000 0.839 324 D CB -0.309 40.673 40.800 0.303 0.000 0.948 324 D HN 0.223 nan 8.370 nan 0.000 0.460 325 T N -0.030 114.668 114.554 0.241 0.000 2.737 325 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 325 T C 1.672 176.637 174.700 0.442 0.000 1.038 325 T CA 0.815 63.130 62.100 0.357 0.000 1.144 325 T CB -0.434 68.677 68.868 0.404 0.000 0.866 325 T HN 0.404 nan 8.240 nan 0.000 0.434 326 W N 1.698 123.035 121.300 0.061 0.000 2.338 326 W HA -0.222 4.438 4.660 0.000 0.000 0.304 326 W C 2.228 178.840 176.519 0.154 0.000 1.212 326 W CA 1.426 58.807 57.345 0.061 0.000 1.264 326 W CB -0.441 28.881 29.460 -0.229 0.000 1.142 326 W HN 0.479 nan 8.180 nan 0.000 0.512 327 H N -0.594 118.459 119.070 -0.028 0.000 2.319 327 H HA -0.283 4.273 4.556 -0.000 0.000 0.299 327 H C 2.322 177.624 175.328 -0.044 0.000 1.092 327 H CA 2.091 58.065 56.048 -0.122 0.000 1.302 327 H CB -1.185 28.607 29.762 0.050 0.000 1.373 327 H HN 0.382 nan 8.280 nan 0.000 0.497 328 W N 1.753 123.025 121.300 -0.047 0.000 2.379 328 W HA -0.201 4.459 4.660 -0.000 0.000 0.307 328 W C 2.221 178.679 176.519 -0.102 0.000 1.200 328 W CA 1.181 58.482 57.345 -0.074 0.000 1.297 328 W CB -0.226 29.237 29.460 0.005 0.000 1.140 328 W HN 0.292 nan 8.180 nan 0.000 0.507 329 Q N 1.868 121.493 119.800 -0.290 0.000 2.061 329 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 329 Q C 2.538 178.218 176.000 -0.534 0.000 0.984 329 Q CA 3.724 59.258 55.803 -0.447 0.000 0.846 329 Q CB -0.877 27.853 28.738 -0.013 0.000 0.902 329 Q HN 0.301 nan 8.270 nan 0.000 0.421 330 S N -0.618 114.660 115.700 -0.704 0.000 2.387 330 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 330 S C 1.866 176.146 174.600 -0.534 0.000 1.026 330 S CA 0.839 58.559 58.200 -0.800 0.000 0.972 330 S CB -0.274 62.069 63.200 -1.429 0.000 0.814 330 S HN 0.472 nan 8.310 nan 0.000 0.477 331 R N 0.409 120.617 120.500 -0.486 0.000 2.153 331 R HA 0.153 4.493 4.340 -0.000 0.000 0.218 331 R C 0.336 176.230 176.300 -0.677 0.000 1.072 331 R CA 0.956 56.747 56.100 -0.515 0.000 0.990 331 R CB -0.105 29.902 30.300 -0.488 0.000 0.889 331 R HN 0.601 nan 8.270 nan 0.000 0.452 332 H N -0.135 118.590 119.070 -0.576 0.000 2.439 332 H HA 0.155 4.711 4.556 -0.000 0.000 0.228 332 H C -2.030 172.890 175.328 -0.681 0.000 1.423 332 H CA -1.688 53.984 56.048 -0.627 0.000 1.386 332 H CB 1.397 30.670 29.762 -0.815 0.000 1.641 332 H HN 0.010 nan 8.280 nan 0.000 0.508 333 P HA -0.164 nan 4.420 nan 0.000 0.220 333 P C 1.102 178.254 177.300 -0.247 0.000 1.144 333 P CA 1.203 64.121 63.100 -0.304 0.000 0.800 333 P CB 0.509 32.078 31.700 -0.219 0.000 0.772 334 Q N -1.052 118.612 119.800 -0.226 0.000 2.219 334 Q HA 0.271 4.611 4.340 -0.000 0.000 0.209 334 Q C 1.360 177.263 176.000 -0.161 0.000 0.854 334 Q CA 0.381 56.093 55.803 -0.152 0.000 0.960 334 Q CB 0.293 28.975 28.738 -0.095 0.000 1.116 334 Q HN 0.222 nan 8.270 nan 0.000 0.500 335 G N 1.154 109.762 108.800 -0.320 0.000 2.564 335 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.273 335 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.273 335 G C -0.580 174.177 174.900 -0.238 0.000 1.242 335 G CA -0.218 44.655 45.100 -0.379 0.000 0.951 335 G HN 0.281 nan 8.290 nan 0.000 0.564 336 Y N 2.950 123.303 120.300 0.090 0.000 2.377 336 Y HA 0.435 4.985 4.550 -0.000 0.000 0.330 336 Y C -1.046 174.869 175.900 0.026 0.000 1.108 336 Y CA -0.844 57.298 58.100 0.070 0.000 1.308 336 Y CB 0.590 39.094 38.460 0.074 0.000 1.216 336 Y HN 0.402 nan 8.280 nan 0.000 0.518 337 P HA 0.024 nan 4.420 nan 0.000 0.271 337 P C -0.630 176.718 177.300 0.080 0.000 1.216 337 P CA -0.201 62.955 63.100 0.093 0.000 0.776 337 P CB 1.150 32.895 31.700 0.075 0.000 0.881 338 D N 0.000 120.431 120.400 0.052 0.000 6.856 338 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 338 D CA 0.000 54.023 54.000 0.038 0.000 0.868 338 D CB 0.000 40.818 40.800 0.029 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683