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 1iqc_1_D DATA FIRST_RESID 1 DATA SEQUENCE ANEPIQPIKA VTPENADMAE LGKMLFFDPR LSKSGFISCN SCHNLSMGGT DATA SEQUENCE DNITTSIGHK WQQGPINAPT VLNSSMNLAQ FWDGRAKDLK EQAAGPIANP DATA SEQUENCE KEMASTHEIA EKVVASMPQY RERFKKVFGS DEVTIDRITT AIAQFEETLV DATA SEQUENCE TPGSKFDKWL EGDKNALNQD ELEGYNLFKG SGCVQCHNGP AVGGSSYQKM DATA SEQUENCE GVFKPYETKN PAAGRMDVTG NEADRNVFKV PTLRNIELTY PYFHDGGAAT DATA SEQUENCE LEQAVETMGR IQLNREFNKD EVSKIVAFLK TLTGDQPDFK LPILPPSNND DATA SEQUENCE TPRSQPYE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.044 52.037 0.013 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 N N -2.091 116.635 118.700 0.043 0.000 3.140 2 N HA 0.207 4.946 4.740 -0.002 0.000 0.336 2 N C -1.565 173.983 175.510 0.063 0.000 1.270 2 N CA 0.338 53.414 53.050 0.043 0.000 0.820 2 N CB -0.102 38.405 38.487 0.032 0.000 1.876 2 N HN 0.902 nan 8.380 nan 0.000 0.352 3 E N 2.423 122.658 120.200 0.059 0.000 3.102 3 E HA 0.013 4.362 4.350 -0.002 0.000 0.235 3 E C -2.185 174.480 176.600 0.109 0.000 0.995 3 E CA -0.459 55.983 56.400 0.070 0.000 0.950 3 E CB 0.092 29.826 29.700 0.057 0.000 0.905 3 E HN 0.249 nan 8.360 nan 0.000 0.553 4 P HA -0.010 nan 4.420 nan 0.000 0.269 4 P C -0.329 177.087 177.300 0.194 0.000 1.209 4 P CA -0.279 62.924 63.100 0.172 0.000 0.776 4 P CB 0.545 32.333 31.700 0.146 0.000 0.876 5 I N 2.343 123.087 120.570 0.290 0.000 2.683 5 I HA -0.005 4.164 4.170 -0.002 0.000 0.286 5 I C 1.181 177.430 176.117 0.220 0.000 1.175 5 I CA 1.139 62.626 61.300 0.312 0.000 1.429 5 I CB -0.491 37.821 38.000 0.521 0.000 1.371 5 I HN 0.284 nan 8.210 nan 0.000 0.569 6 Q N 6.625 126.518 119.800 0.155 0.000 2.389 6 Q HA 0.463 4.802 4.340 -0.002 0.000 0.277 6 Q C -2.514 173.522 176.000 0.060 0.000 1.082 6 Q CA -2.143 53.705 55.803 0.074 0.000 0.810 6 Q CB 1.694 30.460 28.738 0.047 0.000 1.374 6 Q HN 0.288 nan 8.270 nan 0.000 0.422 7 P HA -0.063 nan 4.420 nan 0.000 0.261 7 P C -0.709 176.600 177.300 0.014 0.000 1.173 7 P CA 0.657 63.761 63.100 0.006 0.000 0.760 7 P CB 0.331 32.013 31.700 -0.031 0.000 0.783 8 I N 3.846 124.428 120.570 0.020 0.000 2.436 8 I HA 0.039 4.208 4.170 -0.002 0.000 0.289 8 I C 1.106 177.220 176.117 -0.005 0.000 1.083 8 I CA -0.029 61.276 61.300 0.008 0.000 1.372 8 I CB 0.068 38.071 38.000 0.006 0.000 1.408 8 I HN 0.192 nan 8.210 nan 0.000 0.516 9 K N 5.129 125.523 120.400 -0.010 0.000 2.237 9 K HA 0.500 4.819 4.320 -0.002 0.000 0.270 9 K C 0.157 176.746 176.600 -0.018 0.000 1.015 9 K CA -0.597 55.681 56.287 -0.015 0.000 0.949 9 K CB 0.946 33.436 32.500 -0.016 0.000 0.976 9 K HN 0.690 nan 8.250 nan 0.000 0.472 10 A N 1.994 124.804 122.820 -0.017 0.000 2.407 10 A HA 0.323 4.642 4.320 -0.002 0.000 0.248 10 A C -0.189 177.383 177.584 -0.021 0.000 1.082 10 A CA -0.427 51.599 52.037 -0.017 0.000 0.785 10 A CB 0.411 19.403 19.000 -0.013 0.000 1.020 10 A HN 0.411 nan 8.150 nan 0.000 0.489 11 V N 1.002 120.902 119.914 -0.024 0.000 2.864 11 V HA 0.725 4.844 4.120 -0.002 0.000 0.314 11 V C 0.232 176.313 176.094 -0.022 0.000 1.073 11 V CA -0.047 62.236 62.300 -0.028 0.000 0.956 11 V CB 2.243 34.041 31.823 -0.041 0.000 1.023 11 V HN 1.135 nan 8.190 nan 0.000 0.435 12 T N 1.025 115.565 114.554 -0.023 0.000 2.881 12 T HA 0.572 4.921 4.350 -0.002 0.000 0.291 12 T C -2.482 172.203 174.700 -0.025 0.000 0.990 12 T CA -1.672 60.417 62.100 -0.019 0.000 0.976 12 T CB 1.547 70.405 68.868 -0.017 0.000 0.970 12 T HN 0.588 nan 8.240 nan 0.000 0.438 13 P HA 0.111 nan 4.420 nan 0.000 0.265 13 P C 0.522 177.800 177.300 -0.037 0.000 1.187 13 P CA 0.033 63.115 63.100 -0.030 0.000 0.766 13 P CB 0.983 32.671 31.700 -0.021 0.000 0.820 14 E N 1.067 121.242 120.200 -0.042 0.000 2.338 14 E HA -0.112 4.237 4.350 -0.002 0.000 0.197 14 E C 0.714 177.278 176.600 -0.060 0.000 1.007 14 E CA 0.660 57.032 56.400 -0.047 0.000 0.849 14 E CB 0.061 29.733 29.700 -0.047 0.000 0.774 14 E HN 0.543 nan 8.360 nan 0.000 0.506 15 N N -0.953 117.707 118.700 -0.067 0.000 2.594 15 N HA 0.225 4.964 4.740 -0.002 0.000 0.280 15 N C 0.164 175.628 175.510 -0.076 0.000 1.156 15 N CA -0.118 52.878 53.050 -0.089 0.000 0.831 15 N CB 0.986 39.391 38.487 -0.138 0.000 1.379 15 N HN -0.057 nan 8.380 nan 0.000 0.536 16 A N 2.627 125.410 122.820 -0.061 0.000 1.908 16 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 16 A C 1.575 179.122 177.584 -0.061 0.000 1.181 16 A CA 1.565 53.573 52.037 -0.048 0.000 0.627 16 A CB -0.245 18.732 19.000 -0.039 0.000 0.818 16 A HN 0.754 nan 8.150 nan 0.000 0.445 17 D N -0.963 119.390 120.400 -0.079 0.000 2.144 17 D HA -0.128 4.511 4.640 -0.002 0.000 0.200 17 D C 1.902 178.137 176.300 -0.108 0.000 0.978 17 D CA 1.315 55.263 54.000 -0.087 0.000 0.833 17 D CB -0.271 40.473 40.800 -0.093 0.000 0.961 17 D HN 0.534 nan 8.370 nan 0.000 0.470 18 M N 0.597 120.113 119.600 -0.140 0.000 2.175 18 M HA -0.123 4.356 4.480 -0.002 0.000 0.264 18 M C 2.051 178.314 176.300 -0.063 0.000 1.063 18 M CA 1.230 56.443 55.300 -0.145 0.000 1.119 18 M CB 0.126 32.613 32.600 -0.189 0.000 1.377 18 M HN -0.050 nan 8.290 nan 0.000 0.415 19 A N -0.222 122.574 122.820 -0.041 0.000 1.930 19 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 19 A C 1.911 179.461 177.584 -0.057 0.000 1.175 19 A CA 1.881 53.929 52.037 0.018 0.000 0.627 19 A CB -0.753 18.268 19.000 0.036 0.000 0.815 19 A HN 0.677 nan 8.150 nan 0.000 0.443 20 E N -0.698 119.446 120.200 -0.093 0.000 2.152 20 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 20 E C 1.853 178.368 176.600 -0.141 0.000 0.983 20 E CA 1.081 57.393 56.400 -0.147 0.000 0.818 20 E CB -0.116 29.523 29.700 -0.101 0.000 0.758 20 E HN 0.475 nan 8.360 nan 0.000 0.467 21 L N 0.117 121.290 121.223 -0.083 0.000 2.072 21 L HA 0.079 4.418 4.340 -0.002 0.000 0.205 21 L C 2.127 178.980 176.870 -0.029 0.000 1.079 21 L CA 2.175 56.998 54.840 -0.028 0.000 0.752 21 L CB -0.808 41.203 42.059 -0.081 0.000 0.906 21 L HN 0.146 nan 8.230 nan 0.000 0.436 22 G N 0.363 109.131 108.800 -0.054 0.000 2.446 22 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.217 22 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.217 22 G C 1.518 176.314 174.900 -0.174 0.000 1.168 22 G CA 1.004 46.106 45.100 0.002 0.000 0.771 22 G HN 0.620 nan 8.290 nan 0.000 0.551 23 K N -0.127 119.847 120.400 -0.710 0.000 2.103 23 K HA -0.018 4.302 4.320 -0.002 0.000 0.207 23 K C 2.442 178.873 176.600 -0.282 0.000 1.048 23 K CA 1.487 56.979 56.287 -1.325 0.000 0.930 23 K CB -0.397 31.122 32.500 -1.635 0.000 0.716 23 K HN 0.333 nan 8.250 nan 0.000 0.444 24 M N 0.831 120.355 119.600 -0.127 0.000 2.067 24 M HA -0.109 4.370 4.480 -0.002 0.000 0.260 24 M C 2.089 178.529 176.300 0.233 0.000 1.069 24 M CA 1.293 56.651 55.300 0.095 0.000 1.117 24 M CB -0.231 32.464 32.600 0.157 0.000 1.334 24 M HN 0.085 nan 8.290 nan 0.000 0.407 25 L N -0.969 120.373 121.223 0.199 0.000 2.191 25 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 25 L C 2.328 179.300 176.870 0.170 0.000 1.103 25 L CA 1.772 56.711 54.840 0.164 0.000 0.769 25 L CB -1.452 40.669 42.059 0.102 0.000 0.908 25 L HN 0.281 nan 8.230 nan 0.000 0.438 26 F N -0.414 119.567 119.950 0.051 0.000 2.234 26 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 26 F C 1.913 177.664 175.800 -0.082 0.000 1.087 26 F CA 1.229 59.239 58.000 0.017 0.000 1.340 26 F CB -0.095 38.954 39.000 0.082 0.000 1.031 26 F HN -0.060 nan 8.300 nan 0.000 0.500 27 F N -0.706 119.321 119.950 0.129 0.000 2.664 27 F HA 0.144 4.670 4.527 -0.000 0.000 0.303 27 F C 0.518 176.343 175.800 0.042 0.000 1.092 27 F CA -0.275 57.770 58.000 0.076 0.000 1.305 27 F CB -0.070 39.005 39.000 0.125 0.000 1.054 27 F HN -0.258 nan 8.300 nan 0.000 0.565 28 D N 2.738 123.246 120.400 0.179 0.000 2.380 28 D HA 0.108 4.747 4.640 -0.002 0.000 0.230 28 D C -1.713 174.631 176.300 0.072 0.000 1.154 28 D CA -1.873 52.218 54.000 0.152 0.000 0.859 28 D CB 1.454 42.368 40.800 0.190 0.000 1.045 28 D HN 0.051 nan 8.370 nan 0.000 0.495 29 P HA -0.010 nan 4.420 nan 0.000 0.242 29 P C 0.899 178.237 177.300 0.063 0.000 1.197 29 P CA 0.216 63.339 63.100 0.037 0.000 0.765 29 P CB 0.399 32.123 31.700 0.040 0.000 0.936 30 R N -0.909 119.636 120.500 0.076 0.000 2.275 30 R HA 0.106 4.445 4.340 -0.002 0.000 0.199 30 R C 1.723 178.050 176.300 0.044 0.000 0.989 30 R CA 0.137 56.280 56.100 0.072 0.000 1.016 30 R CB -0.438 29.915 30.300 0.088 0.000 0.918 30 R HN 0.130 nan 8.270 nan 0.000 0.473 31 L N 0.630 121.870 121.223 0.029 0.000 2.291 31 L HA -0.040 4.299 4.340 -0.002 0.000 0.214 31 L C 1.150 178.031 176.870 0.019 0.000 1.120 31 L CA 1.085 55.932 54.840 0.011 0.000 0.799 31 L CB -0.438 41.620 42.059 -0.002 0.000 0.925 31 L HN 0.058 nan 8.230 nan 0.000 0.446 32 S N -1.609 114.108 115.700 0.030 0.000 2.652 32 S HA 0.152 4.621 4.470 -0.002 0.000 0.270 32 S C 1.227 175.853 174.600 0.043 0.000 1.243 32 S CA -0.554 57.670 58.200 0.040 0.000 0.999 32 S CB 1.254 64.495 63.200 0.067 0.000 0.973 32 S HN 0.211 nan 8.310 nan 0.000 0.544 33 K N 0.771 121.177 120.400 0.010 0.000 2.026 33 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 33 K C 2.053 178.704 176.600 0.086 0.000 1.048 33 K CA 1.769 58.039 56.287 -0.028 0.000 0.929 33 K CB -0.619 31.727 32.500 -0.257 0.000 0.713 33 K HN 0.787 nan 8.250 nan 0.000 0.439 34 S N -0.785 115.051 115.700 0.228 0.000 2.522 34 S HA 0.077 4.546 4.470 -0.002 0.000 0.227 34 S C 1.341 176.036 174.600 0.159 0.000 0.986 34 S CA 0.564 58.897 58.200 0.222 0.000 0.929 34 S CB -0.104 63.226 63.200 0.216 0.000 0.769 34 S HN 0.584 nan 8.310 nan 0.000 0.529 35 G N 0.549 109.441 108.800 0.154 0.000 2.179 35 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.257 35 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.257 35 G C 0.131 175.162 174.900 0.218 0.000 1.010 35 G CA 0.542 45.727 45.100 0.143 0.000 0.736 35 G HN 0.636 nan 8.290 nan 0.000 0.513 36 F N -0.550 119.418 119.950 0.030 0.000 2.740 36 F HA 0.542 5.068 4.527 -0.001 0.000 0.304 36 F C 0.731 176.541 175.800 0.016 0.000 1.098 36 F CA -0.795 57.217 58.000 0.021 0.000 1.258 36 F CB 0.585 39.583 39.000 -0.003 0.000 1.061 36 F HN 0.022 nan 8.300 nan 0.000 0.598 37 I N 0.853 121.430 120.570 0.012 0.000 2.377 37 I HA 0.365 4.534 4.170 -0.002 0.000 0.293 37 I C 0.145 176.206 176.117 -0.093 0.000 0.987 37 I CA -0.430 60.808 61.300 -0.104 0.000 1.185 37 I CB 1.552 39.536 38.000 -0.027 0.000 1.341 37 I HN 0.080 nan 8.210 nan 0.000 0.455 38 S N 3.329 118.932 115.700 -0.162 0.000 2.704 38 S HA 0.396 4.865 4.470 -0.002 0.000 0.296 38 S C 0.864 175.282 174.600 -0.304 0.000 1.138 38 S CA -0.710 57.377 58.200 -0.188 0.000 0.875 38 S CB 1.078 64.178 63.200 -0.166 0.000 1.151 38 S HN 0.637 nan 8.310 nan 0.000 0.500 39 C N 1.390 120.401 119.300 -0.481 0.000 2.401 39 C HA -0.077 4.382 4.460 -0.002 0.000 0.276 39 C C 2.724 177.285 174.990 -0.715 0.000 1.233 39 C CA 1.336 59.925 59.018 -0.715 0.000 1.753 39 C CB -1.745 25.072 27.740 -1.539 0.000 2.029 39 C HN 0.988 nan 8.230 nan 0.000 0.478 40 N N 0.740 118.932 118.700 -0.847 0.000 2.443 40 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 40 N C 1.567 176.929 175.510 -0.247 0.000 1.037 40 N CA 0.989 53.750 53.050 -0.482 0.000 0.896 40 N CB 0.011 38.114 38.487 -0.641 0.000 0.959 40 N HN 0.482 nan 8.380 nan 0.000 0.442 41 S N -0.368 115.171 115.700 -0.269 0.000 2.382 41 S HA -0.085 4.384 4.470 -0.002 0.000 0.228 41 S C 1.870 176.333 174.600 -0.229 0.000 1.027 41 S CA 0.866 58.928 58.200 -0.229 0.000 0.991 41 S CB 0.008 63.056 63.200 -0.253 0.000 0.823 41 S HN 0.541 nan 8.310 nan 0.000 0.469 42 C N 0.057 119.188 119.300 -0.282 0.000 3.065 42 C HA 0.285 4.744 4.460 -0.002 0.000 0.285 42 C C 0.576 175.207 174.990 -0.598 0.000 1.257 42 C CA -0.481 58.292 59.018 -0.408 0.000 1.691 42 C CB -0.633 26.839 27.740 -0.446 0.000 2.089 42 C HN 0.534 nan 8.230 nan 0.000 0.630 43 H N 1.215 120.230 119.070 -0.091 0.000 2.336 43 H HA 0.207 4.762 4.556 -0.002 0.000 0.230 43 H C -0.426 174.923 175.328 0.036 0.000 1.426 43 H CA -0.197 55.851 56.048 0.000 0.000 1.359 43 H CB -0.233 29.586 29.762 0.095 0.000 1.555 43 H HN 0.269 nan 8.280 nan 0.000 0.512 44 N N 2.498 121.224 118.700 0.043 0.000 2.429 44 N HA -0.026 4.713 4.740 -0.002 0.000 0.271 44 N C 1.164 176.751 175.510 0.127 0.000 1.272 44 N CA -0.011 53.078 53.050 0.064 0.000 0.921 44 N CB 0.616 39.111 38.487 0.014 0.000 1.128 44 N HN 0.515 nan 8.380 nan 0.000 0.481 45 L N 1.922 123.277 121.223 0.221 0.000 2.551 45 L HA -0.049 4.290 4.340 -0.002 0.000 0.228 45 L C 1.639 178.593 176.870 0.139 0.000 1.153 45 L CA 0.436 55.415 54.840 0.230 0.000 0.851 45 L CB -0.044 42.272 42.059 0.427 0.000 0.959 45 L HN 0.426 nan 8.230 nan 0.000 0.451 46 S N -0.881 114.893 115.700 0.123 0.000 2.503 46 S HA 0.160 4.629 4.470 -0.002 0.000 0.217 46 S C 1.737 176.362 174.600 0.041 0.000 0.999 46 S CA 0.402 58.642 58.200 0.066 0.000 0.914 46 S CB 0.282 63.527 63.200 0.074 0.000 0.782 46 S HN 0.290 nan 8.310 nan 0.000 0.520 47 M N -0.368 119.255 119.600 0.038 0.000 2.367 47 M HA 0.315 4.794 4.480 -0.002 0.000 0.256 47 M C 1.371 177.655 176.300 -0.028 0.000 1.091 47 M CA 0.594 55.900 55.300 0.009 0.000 1.049 47 M CB 0.319 32.916 32.600 -0.005 0.000 1.406 47 M HN 0.401 nan 8.290 nan 0.000 0.498 48 G N -0.387 108.406 108.800 -0.012 0.000 2.234 48 G HA2 0.022 3.981 3.960 -0.002 0.000 0.153 48 G HA3 0.022 3.981 3.960 -0.002 0.000 0.153 48 G C 0.735 175.626 174.900 -0.014 0.000 1.013 48 G CA -0.069 45.011 45.100 -0.032 0.000 0.712 48 G HN 0.697 nan 8.290 nan 0.000 0.491 49 G N -1.348 107.472 108.800 0.034 0.000 2.159 49 G HA2 0.243 4.202 3.960 -0.002 0.000 0.227 49 G HA3 0.243 4.202 3.960 -0.002 0.000 0.227 49 G C 0.668 175.656 174.900 0.146 0.000 0.986 49 G CA 1.469 46.632 45.100 0.104 0.000 0.651 49 G HN 2.483 nan 8.290 nan 0.000 0.523 50 T N -3.033 111.524 114.554 0.005 0.000 2.716 50 T HA 0.600 4.949 4.350 -0.002 0.000 0.286 50 T C 0.457 175.064 174.700 -0.154 0.000 1.052 50 T CA 0.561 62.609 62.100 -0.086 0.000 1.024 50 T CB 1.650 70.458 68.868 -0.100 0.000 1.349 50 T HN 0.170 nan 8.240 nan 0.000 0.525 51 D N -1.044 119.241 120.400 -0.193 0.000 2.349 51 D HA 0.112 4.751 4.640 -0.002 0.000 0.214 51 D C 0.236 176.462 176.300 -0.124 0.000 1.063 51 D CA -0.342 53.560 54.000 -0.164 0.000 0.847 51 D CB -0.953 39.732 40.800 -0.192 0.000 0.933 51 D HN 0.740 nan 8.370 nan 0.000 0.513 52 N N -0.250 118.357 118.700 -0.154 0.000 2.721 52 N HA -0.183 4.557 4.740 -0.002 0.000 0.249 52 N C -0.605 174.884 175.510 -0.036 0.000 1.072 52 N CA 1.072 54.036 53.050 -0.144 0.000 0.710 52 N CB -1.370 37.052 38.487 -0.107 0.000 0.993 52 N HN 0.652 nan 8.380 nan 0.000 0.547 53 I N -6.753 113.780 120.570 -0.061 0.000 3.174 53 I HA 0.523 4.692 4.170 -0.002 0.000 0.313 53 I C 1.757 177.847 176.117 -0.045 0.000 1.155 53 I CA -0.810 60.468 61.300 -0.037 0.000 0.977 53 I CB 1.407 39.376 38.000 -0.051 0.000 1.248 53 I HN 0.005 nan 8.210 nan 0.000 0.453 54 T N -0.324 114.211 114.554 -0.031 0.000 2.607 54 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 54 T C 0.882 175.561 174.700 -0.035 0.000 1.049 54 T CA 1.947 64.028 62.100 -0.031 0.000 1.162 54 T CB -0.908 67.948 68.868 -0.020 0.000 0.863 54 T HN 0.941 nan 8.240 nan 0.000 0.424 55 T N -0.802 113.727 114.554 -0.041 0.000 2.909 55 T HA 0.613 4.962 4.350 -0.002 0.000 0.299 55 T C -0.603 174.052 174.700 -0.076 0.000 1.073 55 T CA -0.910 61.166 62.100 -0.040 0.000 0.999 55 T CB 2.023 70.873 68.868 -0.030 0.000 1.098 55 T HN 0.176 nan 8.240 nan 0.000 0.477 56 S N 1.686 117.342 115.700 -0.074 0.000 2.549 56 S HA 0.251 4.720 4.470 -0.002 0.000 0.286 56 S C 0.456 174.952 174.600 -0.173 0.000 1.314 56 S CA -0.537 57.588 58.200 -0.125 0.000 1.062 56 S CB -0.312 62.832 63.200 -0.094 0.000 0.865 56 S HN 0.581 nan 8.310 nan 0.000 0.498 57 I N 2.980 123.381 120.570 -0.281 0.000 2.352 57 I HA 0.341 4.510 4.170 -0.002 0.000 0.290 57 I C 1.087 177.047 176.117 -0.262 0.000 1.036 57 I CA -0.149 60.896 61.300 -0.425 0.000 1.336 57 I CB 0.582 38.094 38.000 -0.812 0.000 1.407 57 I HN 0.673 nan 8.210 nan 0.000 0.497 58 G N 3.605 112.311 108.800 -0.156 0.000 2.753 58 G HA2 0.248 4.207 3.960 -0.002 0.000 0.285 58 G HA3 0.248 4.207 3.960 -0.002 0.000 0.285 58 G C -0.806 174.120 174.900 0.044 0.000 1.344 58 G CA -0.634 44.447 45.100 -0.032 0.000 1.050 58 G HN 0.634 nan 8.290 nan 0.000 0.532 59 H N 0.337 119.418 119.070 0.019 0.000 3.115 59 H HA 0.086 4.641 4.556 -0.002 0.000 0.324 59 H C 0.866 176.240 175.328 0.078 0.000 1.007 59 H CA 1.409 57.487 56.048 0.051 0.000 1.385 59 H CB 0.414 30.196 29.762 0.033 0.000 1.351 59 H HN 0.483 nan 8.280 nan 0.000 0.592 60 K N 3.749 123.974 120.400 -0.291 0.000 3.407 60 K HA -0.251 4.068 4.320 -0.002 0.000 0.312 60 K C -0.065 176.650 176.600 0.191 0.000 1.302 60 K CA 1.026 57.268 56.287 -0.075 0.000 0.931 60 K CB -1.563 30.940 32.500 0.005 0.000 1.257 60 K HN 1.005 nan 8.250 nan 0.000 0.454 61 W N 0.981 122.257 121.300 -0.040 0.000 4.543 61 W HA -0.254 4.405 4.660 -0.002 0.000 0.375 61 W C -0.507 176.020 176.519 0.014 0.000 1.434 61 W CA 0.938 58.285 57.345 0.003 0.000 0.818 61 W CB -1.808 27.654 29.460 0.002 0.000 2.575 61 W HN 0.353 nan 8.180 nan 0.000 1.345 62 Q N 0.778 120.635 119.800 0.095 0.000 2.332 62 Q HA 0.080 4.419 4.340 -0.002 0.000 0.263 62 Q C 0.586 176.584 176.000 -0.004 0.000 0.979 62 Q CA 0.228 56.073 55.803 0.070 0.000 0.885 62 Q CB 0.857 29.633 28.738 0.064 0.000 1.218 62 Q HN 0.188 nan 8.270 nan 0.000 0.405 63 Q N 1.591 121.407 119.800 0.026 0.000 2.307 63 Q HA 0.225 4.564 4.340 -0.002 0.000 0.261 63 Q C -0.042 175.951 176.000 -0.012 0.000 1.051 63 Q CA -0.437 55.362 55.803 -0.006 0.000 0.911 63 Q CB 0.590 29.348 28.738 0.033 0.000 1.227 63 Q HN 0.807 nan 8.270 nan 0.000 0.418 64 G N 4.114 112.892 108.800 -0.037 0.000 2.690 64 G HA2 0.066 4.025 3.960 -0.002 0.000 0.239 64 G HA3 0.066 4.025 3.960 -0.002 0.000 0.239 64 G C -1.734 173.166 174.900 -0.001 0.000 1.233 64 G CA -0.817 44.273 45.100 -0.016 0.000 0.847 64 G HN 0.704 nan 8.290 nan 0.000 0.588 65 P HA 0.241 nan 4.420 nan 0.000 0.252 65 P C 0.258 177.567 177.300 0.016 0.000 1.218 65 P CA 0.413 63.523 63.100 0.017 0.000 0.807 65 P CB 0.892 32.608 31.700 0.026 0.000 1.072 66 I N -0.808 119.777 120.570 0.025 0.000 3.004 66 I HA 0.292 4.462 4.170 -0.002 0.000 0.305 66 I C -1.059 175.091 176.117 0.055 0.000 1.312 66 I CA -1.191 60.116 61.300 0.011 0.000 0.992 66 I CB 2.614 40.632 38.000 0.029 0.000 1.282 66 I HN -0.304 nan 8.210 nan 0.000 0.449 67 N N 3.699 122.424 118.700 0.043 0.000 2.497 67 N HA 0.257 4.996 4.740 -0.002 0.000 0.268 67 N C -0.524 175.187 175.510 0.335 0.000 1.171 67 N CA -0.018 53.113 53.050 0.135 0.000 0.948 67 N CB 1.395 39.950 38.487 0.112 0.000 1.069 67 N HN 0.639 nan 8.380 nan 0.000 0.460 68 A N 5.394 128.332 122.820 0.196 0.000 2.409 68 A HA 0.328 4.647 4.320 -0.002 0.000 0.267 68 A C -2.076 175.647 177.584 0.232 0.000 1.127 68 A CA -1.088 51.075 52.037 0.210 0.000 0.795 68 A CB 0.202 19.180 19.000 -0.038 0.000 1.061 68 A HN 0.565 nan 8.150 nan 0.000 0.502 69 P HA 0.201 nan 4.420 nan 0.000 0.281 69 P C 0.023 177.409 177.300 0.143 0.000 1.249 69 P CA -0.188 62.978 63.100 0.110 0.000 0.810 69 P CB 1.039 32.668 31.700 -0.119 0.000 1.008 70 T N 0.400 114.986 114.554 0.052 0.000 2.919 70 T HA 0.103 4.452 4.350 -0.002 0.000 0.302 70 T C 1.324 176.005 174.700 -0.032 0.000 1.031 70 T CA -0.329 61.803 62.100 0.053 0.000 1.127 70 T CB -0.049 68.816 68.868 -0.005 0.000 0.952 70 T HN 0.089 nan 8.240 nan 0.000 0.540 71 V N 5.263 125.146 119.914 -0.051 0.000 3.129 71 V HA 0.132 4.251 4.120 -0.002 0.000 0.259 71 V C 1.293 177.294 176.094 -0.154 0.000 1.116 71 V CA 0.566 62.768 62.300 -0.164 0.000 1.127 71 V CB -0.538 31.169 31.823 -0.194 0.000 0.742 71 V HN 0.724 nan 8.190 nan 0.000 0.474 72 L N 2.529 123.689 121.223 -0.105 0.000 2.615 72 L HA 0.078 4.417 4.340 -0.002 0.000 0.271 72 L C 1.001 177.809 176.870 -0.102 0.000 1.183 72 L CA 0.349 55.126 54.840 -0.105 0.000 0.933 72 L CB -0.419 41.600 42.059 -0.067 0.000 1.199 72 L HN 0.450 nan 8.230 nan 0.000 0.487 73 N N 0.653 119.284 118.700 -0.115 0.000 2.878 73 N HA -0.199 4.540 4.740 -0.002 0.000 0.247 73 N C 1.361 176.807 175.510 -0.105 0.000 1.021 73 N CA 1.211 54.203 53.050 -0.096 0.000 0.873 73 N CB -0.923 37.524 38.487 -0.067 0.000 1.128 73 N HN 0.840 nan 8.380 nan 0.000 0.571 74 S N -0.549 115.071 115.700 -0.134 0.000 2.469 74 S HA -0.114 4.355 4.470 -0.002 0.000 0.238 74 S C 1.968 176.488 174.600 -0.133 0.000 0.998 74 S CA 1.325 59.439 58.200 -0.144 0.000 0.957 74 S CB -0.286 62.806 63.200 -0.180 0.000 0.764 74 S HN 0.513 nan 8.310 nan 0.000 0.514 75 S N 1.867 117.490 115.700 -0.128 0.000 2.442 75 S HA 0.037 4.506 4.470 -0.002 0.000 0.236 75 S C 1.746 176.295 174.600 -0.084 0.000 1.007 75 S CA 1.007 59.142 58.200 -0.109 0.000 0.965 75 S CB -0.752 62.383 63.200 -0.109 0.000 0.773 75 S HN 0.580 nan 8.310 nan 0.000 0.504 76 M N 1.452 121.004 119.600 -0.079 0.000 2.558 76 M HA 0.136 4.615 4.480 -0.002 0.000 0.255 76 M C 0.257 176.518 176.300 -0.065 0.000 1.113 76 M CA 0.097 55.361 55.300 -0.060 0.000 1.097 76 M CB -0.550 32.022 32.600 -0.047 0.000 1.426 76 M HN 0.343 nan 8.290 nan 0.000 0.488 77 N N 1.326 119.977 118.700 -0.082 0.000 2.374 77 N HA -0.000 4.739 4.740 -0.002 0.000 0.241 77 N C 0.897 176.358 175.510 -0.082 0.000 1.262 77 N CA -0.413 52.583 53.050 -0.091 0.000 0.880 77 N CB 0.790 39.212 38.487 -0.109 0.000 1.105 77 N HN 0.126 nan 8.380 nan 0.000 0.438 78 L N -0.323 120.841 121.223 -0.100 0.000 2.341 78 L HA 0.430 4.769 4.340 -0.002 0.000 0.214 78 L C 0.514 177.360 176.870 -0.040 0.000 1.115 78 L CA 0.893 55.681 54.840 -0.087 0.000 0.820 78 L CB -0.299 41.667 42.059 -0.156 0.000 0.944 78 L HN 0.478 nan 8.230 nan 0.000 0.452 79 A N -1.189 121.612 122.820 -0.031 0.000 2.564 79 A HA 0.775 5.094 4.320 -0.002 0.000 0.291 79 A C -1.379 176.198 177.584 -0.011 0.000 1.102 79 A CA -0.754 51.301 52.037 0.030 0.000 0.660 79 A CB 0.842 19.936 19.000 0.157 0.000 1.283 79 A HN 0.094 nan 8.150 nan 0.000 0.430 80 Q N -0.364 119.423 119.800 -0.020 0.000 2.301 80 Q HA 0.823 5.162 4.340 -0.002 0.000 0.267 80 Q C -1.260 174.720 176.000 -0.032 0.000 1.035 80 Q CA -0.263 55.437 55.803 -0.172 0.000 0.856 80 Q CB 1.507 30.011 28.738 -0.390 0.000 1.337 80 Q HN 0.835 nan 8.270 nan 0.000 0.450 81 F N -1.915 118.043 119.950 0.013 0.000 2.183 81 F HA -0.225 4.301 4.527 -0.001 0.000 0.318 81 F C 0.332 176.190 175.800 0.098 0.000 1.147 81 F CA -0.377 57.666 58.000 0.073 0.000 0.912 81 F CB -0.807 38.276 39.000 0.138 0.000 4.135 81 F HN 0.713 nan 8.300 nan 0.000 0.137 82 W N 0.625 122.169 121.300 0.407 0.000 2.363 82 W HA -0.118 4.541 4.660 -0.001 0.000 0.296 82 W C 2.065 178.786 176.519 0.337 0.000 1.212 82 W CA 1.654 59.220 57.345 0.368 0.000 1.260 82 W CB -0.237 29.461 29.460 0.397 0.000 1.131 82 W HN 0.585 nan 8.180 nan 0.000 0.530 83 D N -1.341 119.330 120.400 0.451 0.000 2.342 83 D HA 0.143 4.782 4.640 -0.002 0.000 0.221 83 D C 1.639 178.040 176.300 0.169 0.000 1.101 83 D CA 0.413 54.529 54.000 0.194 0.000 0.837 83 D CB -0.702 40.139 40.800 0.068 0.000 0.938 83 D HN 0.097 nan 8.370 nan 0.000 0.508 84 G N 2.254 111.247 108.800 0.321 0.000 2.361 84 G HA2 -0.447 3.513 3.960 -0.002 0.000 0.294 84 G HA3 -0.447 3.513 3.960 -0.002 0.000 0.294 84 G C 1.135 176.179 174.900 0.240 0.000 1.004 84 G CA 0.773 46.062 45.100 0.315 0.000 0.870 84 G HN 0.635 nan 8.290 nan 0.000 0.510 85 R N -0.822 119.827 120.500 0.248 0.000 2.241 85 R HA 0.350 4.689 4.340 -0.002 0.000 0.224 85 R C 1.274 177.713 176.300 0.232 0.000 1.101 85 R CA 1.105 57.310 56.100 0.173 0.000 0.995 85 R CB -0.075 30.277 30.300 0.087 0.000 0.870 85 R HN 0.937 nan 8.270 nan 0.000 0.463 86 A N 1.707 124.745 122.820 0.363 0.000 2.289 86 A HA 0.202 4.521 4.320 -0.002 0.000 0.298 86 A C 0.730 178.390 177.584 0.127 0.000 1.208 86 A CA -0.693 51.501 52.037 0.261 0.000 0.845 86 A CB 1.194 20.339 19.000 0.242 0.000 1.125 86 A HN 0.303 nan 8.150 nan 0.000 0.517 87 K N 0.999 121.455 120.400 0.093 0.000 2.026 87 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 87 K C -0.060 176.556 176.600 0.026 0.000 1.048 87 K CA 2.057 58.380 56.287 0.060 0.000 0.929 87 K CB 0.018 32.549 32.500 0.051 0.000 0.713 87 K HN 0.956 nan 8.250 nan 0.000 0.439 88 D N -2.969 117.434 120.400 0.006 0.000 2.692 88 D HA 0.009 4.648 4.640 -0.002 0.000 0.303 88 D C 0.834 177.099 176.300 -0.059 0.000 1.278 88 D CA -0.652 53.330 54.000 -0.030 0.000 0.852 88 D CB 0.088 40.877 40.800 -0.018 0.000 1.375 88 D HN -0.065 nan 8.370 nan 0.000 0.453 89 L N -0.241 120.933 121.223 -0.082 0.000 2.064 89 L HA -0.257 4.082 4.340 -0.002 0.000 0.216 89 L C 2.551 179.390 176.870 -0.051 0.000 1.077 89 L CA 1.941 56.724 54.840 -0.096 0.000 0.766 89 L CB -0.527 41.480 42.059 -0.088 0.000 0.890 89 L HN 0.523 nan 8.230 nan 0.000 0.435 90 K N 0.450 120.838 120.400 -0.021 0.000 1.977 90 K HA -0.297 4.022 4.320 -0.002 0.000 0.218 90 K C 2.105 178.716 176.600 0.019 0.000 1.051 90 K CA 2.239 58.529 56.287 0.006 0.000 0.953 90 K CB -0.231 32.278 32.500 0.014 0.000 0.727 90 K HN 0.278 nan 8.250 nan 0.000 0.445 91 E N -0.016 120.204 120.200 0.033 0.000 2.209 91 E HA -0.262 4.087 4.350 -0.002 0.000 0.196 91 E C 2.122 178.786 176.600 0.106 0.000 0.993 91 E CA 0.968 57.411 56.400 0.072 0.000 0.819 91 E CB 0.062 29.813 29.700 0.084 0.000 0.745 91 E HN 0.301 nan 8.360 nan 0.000 0.477 92 Q N 0.813 120.637 119.800 0.039 0.000 1.990 92 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 92 Q C 2.100 178.139 176.000 0.065 0.000 0.980 92 Q CA 1.816 57.609 55.803 -0.017 0.000 0.832 92 Q CB -0.538 28.014 28.738 -0.309 0.000 0.897 92 Q HN 0.336 nan 8.270 nan 0.000 0.427 93 A N 0.856 123.689 122.820 0.021 0.000 2.093 93 A HA -0.171 4.148 4.320 -0.002 0.000 0.222 93 A C 2.199 179.836 177.584 0.088 0.000 1.162 93 A CA 2.126 54.194 52.037 0.051 0.000 0.655 93 A CB -0.770 18.254 19.000 0.040 0.000 0.805 93 A HN 0.524 nan 8.150 nan 0.000 0.461 94 A N -0.854 122.034 122.820 0.112 0.000 2.119 94 A HA 0.303 4.622 4.320 -0.002 0.000 0.216 94 A C 2.223 179.977 177.584 0.284 0.000 1.152 94 A CA 1.407 53.546 52.037 0.170 0.000 0.708 94 A CB -0.989 18.112 19.000 0.169 0.000 0.805 94 A HN 0.646 nan 8.150 nan 0.000 0.460 95 G N 0.874 109.829 108.800 0.259 0.000 2.484 95 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.215 95 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.215 95 G C -0.203 174.808 174.900 0.185 0.000 1.219 95 G CA 1.243 46.491 45.100 0.246 0.000 0.791 95 G HN 0.449 nan 8.290 nan 0.000 0.550 96 P HA -0.164 nan 4.420 nan 0.000 0.214 96 P C 1.985 179.343 177.300 0.096 0.000 1.172 96 P CA 1.185 64.365 63.100 0.133 0.000 0.925 96 P CB -0.205 31.569 31.700 0.122 0.000 0.793 97 I N -1.223 119.412 120.570 0.109 0.000 2.229 97 I HA -0.339 3.830 4.170 -0.002 0.000 0.250 97 I C 2.151 178.323 176.117 0.092 0.000 1.096 97 I CA 2.044 63.407 61.300 0.105 0.000 1.358 97 I CB -0.729 37.358 38.000 0.145 0.000 1.047 97 I HN -0.016 nan 8.210 nan 0.000 0.422 98 A N -0.558 122.313 122.820 0.085 0.000 2.063 98 A HA 0.026 4.345 4.320 -0.002 0.000 0.211 98 A C 1.140 178.708 177.584 -0.027 0.000 1.177 98 A CA -0.073 51.948 52.037 -0.027 0.000 0.759 98 A CB -0.232 18.658 19.000 -0.184 0.000 0.857 98 A HN 0.362 nan 8.150 nan 0.000 0.468 99 N N 1.632 120.338 118.700 0.009 0.000 2.386 99 N HA -0.010 4.729 4.740 -0.002 0.000 0.273 99 N C -1.539 173.969 175.510 -0.003 0.000 1.331 99 N CA -1.011 52.041 53.050 0.005 0.000 0.891 99 N CB 1.066 39.571 38.487 0.031 0.000 1.139 99 N HN 0.190 nan 8.380 nan 0.000 0.487 100 P HA -0.121 nan 4.420 nan 0.000 0.220 100 P C 0.302 177.611 177.300 0.015 0.000 1.148 100 P CA 1.292 64.382 63.100 -0.017 0.000 0.803 100 P CB 0.356 32.045 31.700 -0.019 0.000 0.782 101 K N -0.517 119.897 120.400 0.022 0.000 2.458 101 K HA 0.085 4.404 4.320 -0.002 0.000 0.194 101 K C 1.246 177.869 176.600 0.039 0.000 1.024 101 K CA 0.315 56.624 56.287 0.037 0.000 1.108 101 K CB 0.410 32.925 32.500 0.025 0.000 0.846 101 K HN 0.335 nan 8.250 nan 0.000 0.518 102 E N -0.070 120.154 120.200 0.040 0.000 3.980 102 E HA 0.183 4.532 4.350 -0.002 0.000 0.275 102 E C 1.319 177.950 176.600 0.052 0.000 0.939 102 E CA -0.417 56.006 56.400 0.038 0.000 1.170 102 E CB 0.031 29.757 29.700 0.043 0.000 2.606 102 E HN -0.047 nan 8.360 nan 0.000 0.510 103 M N 0.606 120.229 119.600 0.038 0.000 2.374 103 M HA 0.048 4.527 4.480 -0.002 0.000 0.264 103 M C 1.146 177.444 176.300 -0.003 0.000 1.067 103 M CA 1.076 56.397 55.300 0.035 0.000 1.103 103 M CB -0.171 32.444 32.600 0.026 0.000 1.402 103 M HN 0.519 nan 8.290 nan 0.000 0.444 104 A N 0.573 123.376 122.820 -0.030 0.000 2.790 104 A HA -0.202 4.117 4.320 -0.002 0.000 0.277 104 A C 0.929 178.431 177.584 -0.136 0.000 1.435 104 A CA 1.092 53.060 52.037 -0.114 0.000 0.877 104 A CB -1.900 16.946 19.000 -0.256 0.000 1.007 104 A HN 0.532 nan 8.150 nan 0.000 0.613 105 S N -1.473 114.188 115.700 -0.066 0.000 2.623 105 S HA 0.862 5.331 4.470 -0.002 0.000 0.287 105 S C 0.512 175.096 174.600 -0.028 0.000 1.123 105 S CA 0.712 58.884 58.200 -0.046 0.000 1.016 105 S CB 1.074 64.270 63.200 -0.008 0.000 1.233 105 S HN 1.742 nan 8.310 nan 0.000 0.512 106 T N -2.091 112.462 114.554 -0.002 0.000 2.883 106 T HA 0.489 4.838 4.350 -0.002 0.000 0.296 106 T C 0.373 175.134 174.700 0.102 0.000 1.117 106 T CA -0.623 61.474 62.100 -0.004 0.000 1.006 106 T CB 0.927 69.780 68.868 -0.026 0.000 1.191 106 T HN 0.691 nan 8.240 nan 0.000 0.508 107 H N 0.148 119.205 119.070 -0.021 0.000 2.389 107 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 107 H C 2.068 177.375 175.328 -0.035 0.000 1.081 107 H CA 1.582 57.616 56.048 -0.024 0.000 1.345 107 H CB 0.386 30.139 29.762 -0.016 0.000 1.393 107 H HN 0.845 nan 8.280 nan 0.000 0.520 108 E N 1.180 121.436 120.200 0.094 0.000 2.106 108 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 108 E C 1.883 178.486 176.600 0.005 0.000 0.984 108 E CA 1.090 57.509 56.400 0.031 0.000 0.806 108 E CB -0.487 29.221 29.700 0.014 0.000 0.750 108 E HN 0.491 nan 8.360 nan 0.000 0.458 109 I N 1.057 121.633 120.570 0.010 0.000 2.233 109 I HA -0.152 4.017 4.170 -0.002 0.000 0.243 109 I C 2.517 178.626 176.117 -0.013 0.000 1.093 109 I CA 0.888 62.186 61.300 -0.004 0.000 1.380 109 I CB -0.449 37.550 38.000 -0.002 0.000 1.067 109 I HN 0.266 nan 8.210 nan 0.000 0.413 110 A N 0.796 123.615 122.820 -0.001 0.000 1.892 110 A HA -0.278 4.042 4.320 -0.002 0.000 0.218 110 A C 2.186 179.722 177.584 -0.080 0.000 1.188 110 A CA 2.055 54.076 52.037 -0.028 0.000 0.631 110 A CB -0.724 18.271 19.000 -0.008 0.000 0.822 110 A HN 0.458 nan 8.150 nan 0.000 0.447 111 E N -0.640 119.510 120.200 -0.082 0.000 2.077 111 E HA -0.216 4.134 4.350 -0.002 0.000 0.193 111 E C 2.140 178.661 176.600 -0.132 0.000 0.989 111 E CA 1.381 57.700 56.400 -0.135 0.000 0.800 111 E CB -0.143 29.493 29.700 -0.107 0.000 0.746 111 E HN 0.688 nan 8.360 nan 0.000 0.452 112 K N 1.018 121.370 120.400 -0.080 0.000 1.985 112 K HA -0.166 4.153 4.320 -0.002 0.000 0.210 112 K C 2.149 178.712 176.600 -0.061 0.000 1.047 112 K CA 1.464 57.713 56.287 -0.063 0.000 0.932 112 K CB -0.127 32.352 32.500 -0.034 0.000 0.716 112 K HN -0.037 nan 8.250 nan 0.000 0.439 113 V N 1.746 121.631 119.914 -0.049 0.000 2.231 113 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 113 V C 2.475 178.544 176.094 -0.041 0.000 1.054 113 V CA 2.139 64.422 62.300 -0.028 0.000 1.015 113 V CB -0.702 31.113 31.823 -0.013 0.000 0.638 113 V HN 0.465 nan 8.190 nan 0.000 0.444 114 V N -0.905 118.933 119.914 -0.127 0.000 2.594 114 V HA -0.100 4.019 4.120 -0.002 0.000 0.253 114 V C 2.405 178.381 176.094 -0.196 0.000 1.069 114 V CA 1.797 63.954 62.300 -0.238 0.000 1.082 114 V CB -1.380 30.155 31.823 -0.479 0.000 0.680 114 V HN 0.412 nan 8.190 nan 0.000 0.469 115 A N 1.847 124.553 122.820 -0.190 0.000 1.897 115 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 115 A C 2.560 180.109 177.584 -0.058 0.000 1.181 115 A CA 2.002 53.941 52.037 -0.164 0.000 0.620 115 A CB -0.996 17.909 19.000 -0.158 0.000 0.821 115 A HN 0.901 nan 8.150 nan 0.000 0.443 116 S N -0.381 115.303 115.700 -0.027 0.000 2.440 116 S HA -0.061 4.408 4.470 -0.002 0.000 0.240 116 S C 0.882 175.502 174.600 0.033 0.000 1.014 116 S CA 0.970 59.173 58.200 0.004 0.000 0.980 116 S CB -0.627 62.579 63.200 0.011 0.000 0.775 116 S HN 0.485 nan 8.310 nan 0.000 0.499 117 M N 1.961 121.605 119.600 0.073 0.000 2.077 117 M HA 0.318 4.798 4.480 -0.002 0.000 0.348 117 M C -2.078 174.279 176.300 0.094 0.000 1.252 117 M CA -2.235 53.126 55.300 0.101 0.000 1.096 117 M CB 1.411 34.123 32.600 0.186 0.000 1.568 117 M HN -0.060 nan 8.290 nan 0.000 0.456 118 P HA -0.205 nan 4.420 nan 0.000 0.215 118 P C 0.921 178.256 177.300 0.058 0.000 1.157 118 P CA 1.518 64.645 63.100 0.046 0.000 0.874 118 P CB 0.120 31.836 31.700 0.026 0.000 0.790 119 Q N -2.448 117.362 119.800 0.017 0.000 2.234 119 Q HA -0.219 4.120 4.340 -0.002 0.000 0.206 119 Q C 1.857 177.877 176.000 0.033 0.000 0.980 119 Q CA 1.331 57.121 55.803 -0.020 0.000 0.869 119 Q CB -0.495 28.174 28.738 -0.115 0.000 0.912 119 Q HN 0.360 nan 8.270 nan 0.000 0.436 120 Y N 0.313 120.664 120.300 0.086 0.000 2.231 120 Y HA -0.033 4.517 4.550 -0.001 0.000 0.294 120 Y C 2.210 178.247 175.900 0.229 0.000 1.120 120 Y CA 0.835 59.037 58.100 0.170 0.000 1.141 120 Y CB -0.034 38.482 38.460 0.093 0.000 1.022 120 Y HN -0.040 nan 8.280 nan 0.000 0.523 121 R N 0.019 120.664 120.500 0.242 0.000 2.117 121 R HA -0.174 4.165 4.340 -0.002 0.000 0.243 121 R C 1.852 178.282 176.300 0.218 0.000 1.143 121 R CA 1.463 57.651 56.100 0.147 0.000 0.968 121 R CB -0.223 30.108 30.300 0.051 0.000 0.863 121 R HN 0.308 nan 8.270 nan 0.000 0.444 122 E N 0.487 120.796 120.200 0.181 0.000 2.150 122 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 122 E C 1.963 178.670 176.600 0.178 0.000 0.985 122 E CA 1.031 57.517 56.400 0.143 0.000 0.814 122 E CB -0.033 29.719 29.700 0.088 0.000 0.752 122 E HN 0.352 nan 8.360 nan 0.000 0.466 123 R N -0.626 120.024 120.500 0.250 0.000 2.075 123 R HA -0.005 4.334 4.340 -0.002 0.000 0.226 123 R C 2.291 178.743 176.300 0.254 0.000 1.114 123 R CA 0.753 56.984 56.100 0.218 0.000 0.972 123 R CB -0.240 30.202 30.300 0.237 0.000 0.869 123 R HN 0.105 nan 8.270 nan 0.000 0.437 124 F N 1.381 121.453 119.950 0.202 0.000 2.171 124 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 124 F C 2.444 178.416 175.800 0.287 0.000 1.090 124 F CA 1.325 59.488 58.000 0.272 0.000 1.293 124 F CB -0.216 38.838 39.000 0.091 0.000 1.013 124 F HN -0.073 nan 8.300 nan 0.000 0.486 125 K N 0.357 120.962 120.400 0.342 0.000 2.097 125 K HA -0.183 4.136 4.320 -0.002 0.000 0.205 125 K C 1.813 178.506 176.600 0.156 0.000 1.050 125 K CA 1.281 57.700 56.287 0.220 0.000 0.938 125 K CB 0.030 32.620 32.500 0.149 0.000 0.718 125 K HN -0.067 nan 8.250 nan 0.000 0.442 126 K N -0.043 120.430 120.400 0.122 0.000 2.365 126 K HA 0.006 4.325 4.320 -0.002 0.000 0.199 126 K C 1.517 178.109 176.600 -0.014 0.000 1.045 126 K CA 0.557 56.873 56.287 0.048 0.000 0.962 126 K CB 0.352 32.872 32.500 0.034 0.000 0.759 126 K HN 0.022 nan 8.250 nan 0.000 0.469 127 V N -1.067 118.833 119.914 -0.023 0.000 2.922 127 V HA 0.075 4.194 4.120 -0.002 0.000 0.242 127 V C 0.551 176.348 176.094 -0.494 0.000 1.094 127 V CA 0.773 62.894 62.300 -0.299 0.000 1.106 127 V CB -0.091 31.453 31.823 -0.464 0.000 0.799 127 V HN 0.068 nan 8.190 nan 0.000 0.474 128 F N 0.485 120.430 119.950 -0.007 0.000 2.654 128 F HA 0.594 5.120 4.527 -0.001 0.000 0.303 128 F C 1.787 177.607 175.800 0.033 0.000 1.099 128 F CA 0.395 58.404 58.000 0.015 0.000 1.270 128 F CB 0.271 39.295 39.000 0.041 0.000 1.024 128 F HN 0.186 nan 8.300 nan 0.000 0.548 129 G N 0.058 108.949 108.800 0.151 0.000 2.562 129 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.241 129 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.241 129 G C 0.561 175.536 174.900 0.126 0.000 1.120 129 G CA 0.567 45.733 45.100 0.108 0.000 0.673 129 G HN 0.340 nan 8.290 nan 0.000 0.519 130 S N 1.297 117.101 115.700 0.172 0.000 2.608 130 S HA 0.509 4.978 4.470 -0.002 0.000 0.291 130 S C 1.058 175.758 174.600 0.167 0.000 1.146 130 S CA 0.164 58.445 58.200 0.135 0.000 1.043 130 S CB 1.797 65.061 63.200 0.107 0.000 1.037 130 S HN 0.530 nan 8.310 nan 0.000 0.520 131 D N 0.701 121.170 120.400 0.115 0.000 2.162 131 D HA -0.066 4.573 4.640 -0.002 0.000 0.205 131 D C 0.186 176.516 176.300 0.050 0.000 0.964 131 D CA 0.508 54.578 54.000 0.116 0.000 0.847 131 D CB -0.228 40.614 40.800 0.070 0.000 0.988 131 D HN 0.340 nan 8.370 nan 0.000 0.480 132 E N 0.737 120.935 120.200 -0.004 0.000 2.467 132 E HA 0.071 4.420 4.350 -0.002 0.000 0.264 132 E C -0.454 176.035 176.600 -0.185 0.000 1.020 132 E CA -0.015 56.329 56.400 -0.092 0.000 0.945 132 E CB 1.460 31.124 29.700 -0.061 0.000 0.942 132 E HN 0.007 nan 8.360 nan 0.000 0.449 133 V N 3.198 122.898 119.914 -0.357 0.000 2.472 133 V HA 0.410 4.529 4.120 -0.002 0.000 0.290 133 V C 0.420 176.349 176.094 -0.276 0.000 1.037 133 V CA -0.473 61.499 62.300 -0.548 0.000 0.908 133 V CB 1.666 32.945 31.823 -0.907 0.000 0.985 133 V HN 0.829 nan 8.190 nan 0.000 0.454 134 T N 1.560 116.000 114.554 -0.191 0.000 2.900 134 T HA 0.425 4.774 4.350 -0.002 0.000 0.295 134 T C 0.902 175.527 174.700 -0.126 0.000 1.044 134 T CA -0.576 61.444 62.100 -0.134 0.000 0.995 134 T CB 1.631 70.437 68.868 -0.104 0.000 1.072 134 T HN 0.393 nan 8.240 nan 0.000 0.473 135 I N 1.107 121.594 120.570 -0.139 0.000 2.315 135 I HA -0.155 4.014 4.170 -0.002 0.000 0.251 135 I C 1.547 177.571 176.117 -0.155 0.000 1.125 135 I CA 2.106 63.280 61.300 -0.209 0.000 1.392 135 I CB -0.769 37.013 38.000 -0.363 0.000 1.065 135 I HN 0.978 nan 8.210 nan 0.000 0.424 136 D N 0.580 120.917 120.400 -0.104 0.000 2.097 136 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 136 D C 2.330 178.589 176.300 -0.069 0.000 0.984 136 D CA 1.429 55.391 54.000 -0.064 0.000 0.826 136 D CB -0.002 40.776 40.800 -0.037 0.000 0.973 136 D HN 0.305 nan 8.370 nan 0.000 0.460 137 R N -0.203 120.209 120.500 -0.147 0.000 2.115 137 R HA 0.031 4.370 4.340 -0.002 0.000 0.226 137 R C 2.478 178.685 176.300 -0.154 0.000 1.100 137 R CA 0.723 56.619 56.100 -0.340 0.000 0.980 137 R CB -0.187 29.657 30.300 -0.759 0.000 0.875 137 R HN 0.349 nan 8.270 nan 0.000 0.445 138 I N 0.684 121.238 120.570 -0.027 0.000 2.142 138 I HA -0.291 3.878 4.170 -0.002 0.000 0.240 138 I C 2.628 178.755 176.117 0.017 0.000 1.078 138 I CA 1.933 63.253 61.300 0.033 0.000 1.343 138 I CB -0.767 37.224 38.000 -0.016 0.000 1.046 138 I HN 0.301 nan 8.210 nan 0.000 0.405 139 T N -2.966 111.582 114.554 -0.010 0.000 2.821 139 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 139 T C 1.903 176.629 174.700 0.043 0.000 1.046 139 T CA 1.880 63.987 62.100 0.013 0.000 1.139 139 T CB -0.813 68.049 68.868 -0.011 0.000 0.871 139 T HN 0.242 nan 8.240 nan 0.000 0.454 140 T N 1.071 115.660 114.554 0.058 0.000 2.821 140 T HA 0.144 4.493 4.350 -0.002 0.000 0.267 140 T C 2.203 176.972 174.700 0.116 0.000 1.046 140 T CA 1.305 63.463 62.100 0.098 0.000 1.139 140 T CB -0.811 68.157 68.868 0.167 0.000 0.871 140 T HN 0.581 nan 8.240 nan 0.000 0.454 141 A N 1.021 123.924 122.820 0.139 0.000 1.873 141 A HA 0.069 4.388 4.320 -0.002 0.000 0.215 141 A C 2.236 179.884 177.584 0.108 0.000 1.186 141 A CA 1.297 53.404 52.037 0.117 0.000 0.616 141 A CB -0.722 18.316 19.000 0.063 0.000 0.823 141 A HN 0.595 nan 8.150 nan 0.000 0.442 142 I N -0.043 120.599 120.570 0.120 0.000 2.127 142 I HA -0.331 3.838 4.170 -0.002 0.000 0.241 142 I C 3.011 179.210 176.117 0.138 0.000 1.075 142 I CA 1.240 62.652 61.300 0.187 0.000 1.334 142 I CB -0.491 37.621 38.000 0.187 0.000 1.040 142 I HN 0.369 nan 8.210 nan 0.000 0.405 143 A N 0.219 123.079 122.820 0.068 0.000 1.908 143 A HA -0.328 3.991 4.320 -0.002 0.000 0.218 143 A C 2.237 179.815 177.584 -0.010 0.000 1.181 143 A CA 2.230 54.270 52.037 0.006 0.000 0.627 143 A CB -0.727 18.274 19.000 0.001 0.000 0.818 143 A HN 0.465 nan 8.150 nan 0.000 0.445 144 Q N -1.165 118.651 119.800 0.027 0.000 2.096 144 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 144 Q C 1.700 177.717 176.000 0.028 0.000 0.982 144 Q CA 2.217 58.028 55.803 0.014 0.000 0.850 144 Q CB -0.561 28.188 28.738 0.018 0.000 0.901 144 Q HN 0.642 nan 8.270 nan 0.000 0.422 145 F N 1.146 121.038 119.950 -0.096 0.000 2.113 145 F HA -0.063 4.462 4.527 -0.002 0.000 0.297 145 F C 1.608 177.298 175.800 -0.182 0.000 1.103 145 F CA 1.978 59.891 58.000 -0.146 0.000 1.248 145 F CB -0.424 38.479 39.000 -0.162 0.000 0.999 145 F HN 0.192 nan 8.300 nan 0.000 0.475 146 E N -0.137 119.776 120.200 -0.479 0.000 2.209 146 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 146 E C 1.954 178.322 176.600 -0.387 0.000 0.993 146 E CA 1.093 57.143 56.400 -0.584 0.000 0.819 146 E CB -0.301 29.197 29.700 -0.337 0.000 0.745 146 E HN 0.471 nan 8.360 nan 0.000 0.477 147 E N 0.170 120.225 120.200 -0.241 0.000 2.204 147 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 147 E C 2.184 178.683 176.600 -0.169 0.000 0.990 147 E CA 1.581 57.882 56.400 -0.165 0.000 0.821 147 E CB -0.185 29.454 29.700 -0.101 0.000 0.750 147 E HN 0.406 nan 8.360 nan 0.000 0.477 148 T N -1.959 112.466 114.554 -0.215 0.000 3.100 148 T HA 0.095 4.444 4.350 -0.002 0.000 0.253 148 T C 1.457 176.038 174.700 -0.197 0.000 1.118 148 T CA -0.078 61.926 62.100 -0.159 0.000 1.058 148 T CB -0.179 68.636 68.868 -0.088 0.000 0.953 148 T HN 0.015 nan 8.240 nan 0.000 0.515 149 L N 3.267 124.300 121.223 -0.318 0.000 2.922 149 L HA 0.301 4.640 4.340 -0.002 0.000 0.244 149 L C 0.602 177.372 176.870 -0.167 0.000 1.324 149 L CA -0.660 54.010 54.840 -0.284 0.000 1.172 149 L CB -0.789 41.011 42.059 -0.432 0.000 1.545 149 L HN 0.304 nan 8.230 nan 0.000 0.438 150 V N -3.447 116.397 119.914 -0.117 0.000 2.863 150 V HA 0.442 4.561 4.120 -0.002 0.000 0.307 150 V C 0.369 176.430 176.094 -0.056 0.000 1.061 150 V CA -0.375 61.877 62.300 -0.080 0.000 1.024 150 V CB 1.715 33.500 31.823 -0.063 0.000 1.049 150 V HN 0.199 nan 8.190 nan 0.000 0.471 151 T N 4.572 119.101 114.554 -0.043 0.000 3.327 151 T HA 0.459 4.808 4.350 -0.002 0.000 0.373 151 T C -2.290 172.399 174.700 -0.019 0.000 1.589 151 T CA -1.268 60.814 62.100 -0.030 0.000 1.497 151 T CB 0.428 69.276 68.868 -0.034 0.000 1.032 151 T HN 0.870 nan 8.240 nan 0.000 0.640 152 P HA 0.473 nan 4.420 nan 0.000 0.276 152 P C 0.801 178.098 177.300 -0.004 0.000 1.261 152 P CA 0.378 63.474 63.100 -0.007 0.000 0.800 152 P CB 0.907 32.601 31.700 -0.010 0.000 1.066 153 G N -0.538 108.262 108.800 0.001 0.000 2.176 153 G HA2 -0.221 3.739 3.960 -0.002 0.000 0.232 153 G HA3 -0.221 3.739 3.960 -0.002 0.000 0.232 153 G C 0.281 175.187 174.900 0.011 0.000 0.986 153 G CA 0.222 45.323 45.100 0.002 0.000 0.643 153 G HN 0.883 nan 8.290 nan 0.000 0.522 154 S N -0.056 115.656 115.700 0.021 0.000 2.563 154 S HA 0.275 4.744 4.470 -0.002 0.000 0.284 154 S C 1.345 175.979 174.600 0.058 0.000 1.331 154 S CA 0.818 59.037 58.200 0.033 0.000 1.047 154 S CB 1.577 64.807 63.200 0.051 0.000 0.859 154 S HN 0.615 nan 8.310 nan 0.000 0.514 155 K N 0.914 121.345 120.400 0.052 0.000 2.360 155 K HA -0.144 4.175 4.320 -0.002 0.000 0.201 155 K C 1.375 178.060 176.600 0.141 0.000 1.046 155 K CA 1.210 57.538 56.287 0.068 0.000 0.940 155 K CB -0.251 32.270 32.500 0.035 0.000 0.748 155 K HN 0.733 nan 8.250 nan 0.000 0.465 156 F N 1.614 121.560 119.950 -0.006 0.000 2.219 156 F HA -0.032 4.494 4.527 -0.002 0.000 0.294 156 F C 1.396 177.275 175.800 0.132 0.000 1.086 156 F CA 1.131 59.160 58.000 0.047 0.000 1.330 156 F CB -0.094 38.895 39.000 -0.019 0.000 1.047 156 F HN 0.042 nan 8.300 nan 0.000 0.495 157 D N 0.482 120.910 120.400 0.047 0.000 2.144 157 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 157 D C 2.104 178.361 176.300 -0.072 0.000 0.984 157 D CA 1.289 55.257 54.000 -0.054 0.000 0.834 157 D CB -0.233 40.575 40.800 0.013 0.000 0.955 157 D HN 0.316 nan 8.370 nan 0.000 0.465 158 K N -0.632 119.764 120.400 -0.006 0.000 2.148 158 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 158 K C 1.962 178.565 176.600 0.005 0.000 1.050 158 K CA 0.633 56.919 56.287 -0.002 0.000 0.942 158 K CB -0.099 32.419 32.500 0.029 0.000 0.724 158 K HN 0.222 nan 8.250 nan 0.000 0.446 159 W N 1.900 123.083 121.300 -0.194 0.000 2.378 159 W HA -0.117 4.541 4.660 -0.002 0.000 0.313 159 W C 1.466 177.820 176.519 -0.276 0.000 1.197 159 W CA 1.162 58.376 57.345 -0.220 0.000 1.304 159 W CB -0.388 28.913 29.460 -0.264 0.000 1.148 159 W HN -0.119 nan 8.180 nan 0.000 0.494 160 L N 0.519 121.513 121.223 -0.382 0.000 2.187 160 L HA -0.209 4.130 4.340 -0.002 0.000 0.213 160 L C 2.181 178.837 176.870 -0.357 0.000 1.100 160 L CA 1.621 56.153 54.840 -0.514 0.000 0.765 160 L CB -0.818 40.993 42.059 -0.414 0.000 0.904 160 L HN 0.079 nan 8.230 nan 0.000 0.437 161 E N -0.568 119.489 120.200 -0.239 0.000 2.358 161 E HA -0.037 4.312 4.350 -0.002 0.000 0.195 161 E C 1.533 178.029 176.600 -0.174 0.000 1.010 161 E CA 0.620 56.919 56.400 -0.168 0.000 0.856 161 E CB 0.194 29.831 29.700 -0.105 0.000 0.795 161 E HN 0.600 nan 8.360 nan 0.000 0.504 162 G N 1.829 110.493 108.800 -0.226 0.000 2.425 162 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.177 162 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.177 162 G C -0.255 174.562 174.900 -0.138 0.000 0.999 162 G CA -0.243 44.738 45.100 -0.199 0.000 0.723 162 G HN 0.226 nan 8.290 nan 0.000 0.491 163 D N 0.806 121.153 120.400 -0.088 0.000 2.342 163 D HA 0.527 5.166 4.640 -0.002 0.000 0.260 163 D C 1.367 177.710 176.300 0.072 0.000 1.278 163 D CA -0.050 53.948 54.000 -0.003 0.000 0.910 163 D CB 0.776 41.592 40.800 0.027 0.000 1.079 163 D HN 0.002 nan 8.370 nan 0.000 0.496 164 K N 2.007 122.446 120.400 0.065 0.000 2.487 164 K HA 0.023 4.342 4.320 -0.002 0.000 0.192 164 K C 0.850 177.544 176.600 0.155 0.000 1.027 164 K CA 0.225 56.595 56.287 0.139 0.000 1.054 164 K CB -0.157 32.387 32.500 0.074 0.000 0.824 164 K HN 0.533 nan 8.250 nan 0.000 0.510 165 N N -1.522 117.248 118.700 0.116 0.000 2.205 165 N HA 0.104 4.843 4.740 -0.002 0.000 0.201 165 N C 1.310 176.871 175.510 0.084 0.000 1.128 165 N CA 0.508 53.608 53.050 0.083 0.000 0.867 165 N CB 0.228 38.745 38.487 0.050 0.000 0.996 165 N HN -0.048 nan 8.380 nan 0.000 0.503 166 A N 1.138 124.038 122.820 0.133 0.000 1.842 166 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 166 A C 0.843 178.450 177.584 0.038 0.000 1.206 166 A CA 0.916 53.020 52.037 0.112 0.000 0.630 166 A CB -0.818 18.309 19.000 0.212 0.000 0.839 166 A HN 0.314 nan 8.150 nan 0.000 0.447 167 L N 0.127 121.329 121.223 -0.035 0.000 2.334 167 L HA 0.347 4.686 4.340 -0.002 0.000 0.275 167 L C -0.060 176.765 176.870 -0.074 0.000 1.036 167 L CA -0.942 53.820 54.840 -0.129 0.000 0.807 167 L CB 1.259 43.091 42.059 -0.378 0.000 1.231 167 L HN 0.609 nan 8.230 nan 0.000 0.438 168 N N 0.078 118.744 118.700 -0.057 0.000 2.476 168 N HA 0.143 4.882 4.740 -0.002 0.000 0.287 168 N C 0.464 175.952 175.510 -0.037 0.000 1.262 168 N CA -0.682 52.351 53.050 -0.028 0.000 0.980 168 N CB 0.280 38.756 38.487 -0.018 0.000 1.163 168 N HN 0.661 nan 8.380 nan 0.000 0.592 169 Q N -0.952 118.838 119.800 -0.016 0.000 2.061 169 Q HA -0.199 4.141 4.340 -0.002 0.000 0.204 169 Q C 0.395 176.382 176.000 -0.022 0.000 0.984 169 Q CA 1.881 57.677 55.803 -0.012 0.000 0.846 169 Q CB -0.402 28.337 28.738 0.001 0.000 0.902 169 Q HN 0.586 nan 8.270 nan 0.000 0.421 170 D N 1.013 121.400 120.400 -0.021 0.000 2.104 170 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 170 D C 1.832 178.116 176.300 -0.026 0.000 0.994 170 D CA 1.699 55.686 54.000 -0.022 0.000 0.830 170 D CB -0.165 40.623 40.800 -0.020 0.000 0.959 170 D HN 0.544 nan 8.370 nan 0.000 0.452 171 E N -0.013 120.166 120.200 -0.034 0.000 2.051 171 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 171 E C 2.099 178.668 176.600 -0.051 0.000 0.991 171 E CA 0.329 56.714 56.400 -0.025 0.000 0.799 171 E CB -0.124 29.547 29.700 -0.049 0.000 0.748 171 E HN 0.112 nan 8.360 nan 0.000 0.449 172 L N 1.869 123.024 121.223 -0.113 0.000 2.012 172 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 172 L C 1.947 178.784 176.870 -0.055 0.000 1.073 172 L CA 1.878 56.628 54.840 -0.150 0.000 0.748 172 L CB -0.307 41.683 42.059 -0.116 0.000 0.891 172 L HN 0.047 nan 8.230 nan 0.000 0.431 173 E N -0.742 119.435 120.200 -0.037 0.000 2.160 173 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 173 E C 2.051 178.614 176.600 -0.062 0.000 0.991 173 E CA 0.914 57.295 56.400 -0.032 0.000 0.810 173 E CB -0.489 29.198 29.700 -0.021 0.000 0.742 173 E HN 0.714 nan 8.360 nan 0.000 0.466 174 G N 0.628 109.393 108.800 -0.058 0.000 2.422 174 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.218 174 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.218 174 G C 1.387 176.148 174.900 -0.231 0.000 1.146 174 G CA 0.737 45.797 45.100 -0.068 0.000 0.769 174 G HN 0.276 nan 8.290 nan 0.000 0.547 175 Y N 2.169 122.158 120.300 -0.518 0.000 2.200 175 Y HA -0.062 4.487 4.550 -0.001 0.000 0.290 175 Y C 2.569 178.264 175.900 -0.342 0.000 1.137 175 Y CA 1.609 59.185 58.100 -0.874 0.000 1.163 175 Y CB -0.280 37.770 38.460 -0.683 0.000 0.988 175 Y HN 0.121 nan 8.280 nan 0.000 0.518 176 N N 0.361 118.889 118.700 -0.286 0.000 2.166 176 N HA -0.171 4.568 4.740 -0.002 0.000 0.186 176 N C 1.802 177.186 175.510 -0.210 0.000 1.019 176 N CA 1.429 54.331 53.050 -0.246 0.000 0.856 176 N CB -0.515 37.931 38.487 -0.068 0.000 0.993 176 N HN 0.391 nan 8.380 nan 0.000 0.426 177 L N -0.105 121.022 121.223 -0.159 0.000 2.131 177 L HA 0.071 4.410 4.340 -0.002 0.000 0.206 177 L C 1.973 178.787 176.870 -0.093 0.000 1.087 177 L CA 0.984 55.769 54.840 -0.092 0.000 0.767 177 L CB -0.727 41.273 42.059 -0.099 0.000 0.917 177 L HN -0.034 nan 8.230 nan 0.000 0.441 178 F N 0.383 120.136 119.950 -0.328 0.000 2.102 178 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 178 F C 2.541 178.201 175.800 -0.233 0.000 1.105 178 F CA 2.048 59.883 58.000 -0.276 0.000 1.239 178 F CB -0.181 38.550 39.000 -0.448 0.000 0.991 178 F HN 0.009 nan 8.300 nan 0.000 0.474 179 K N -0.272 119.946 120.400 -0.305 0.000 2.031 179 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 179 K C 2.353 178.836 176.600 -0.196 0.000 1.049 179 K CA 1.187 57.291 56.287 -0.304 0.000 0.939 179 K CB -0.876 31.342 32.500 -0.470 0.000 0.717 179 K HN 0.404 nan 8.250 nan 0.000 0.438 180 G N 0.081 108.785 108.800 -0.161 0.000 2.422 180 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 180 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 180 G C 1.437 176.310 174.900 -0.045 0.000 1.146 180 G CA 0.923 45.975 45.100 -0.081 0.000 0.769 180 G HN 0.258 nan 8.290 nan 0.000 0.547 181 S N -0.255 115.430 115.700 -0.024 0.000 2.453 181 S HA 0.250 4.719 4.470 -0.002 0.000 0.231 181 S C 1.870 176.454 174.600 -0.027 0.000 1.005 181 S CA 1.201 59.423 58.200 0.038 0.000 0.949 181 S CB -0.050 63.297 63.200 0.245 0.000 0.774 181 S HN 1.309 nan 8.310 nan 0.000 0.510 182 G N -0.295 108.445 108.800 -0.099 0.000 2.148 182 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.203 182 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.203 182 G C 0.760 175.568 174.900 -0.153 0.000 0.993 182 G CA 0.025 45.067 45.100 -0.097 0.000 0.661 182 G HN 0.511 nan 8.290 nan 0.000 0.518 183 C N 0.411 119.508 119.300 -0.338 0.000 2.429 183 C HA 0.029 4.488 4.460 -0.002 0.000 0.277 183 C C 2.893 177.678 174.990 -0.341 0.000 1.262 183 C CA 1.446 60.189 59.018 -0.459 0.000 1.733 183 C CB -1.310 25.667 27.740 -1.271 0.000 2.010 183 C HN 1.101 nan 8.230 nan 0.000 0.483 184 V N 0.554 120.237 119.914 -0.385 0.000 3.284 184 V HA -0.234 3.885 4.120 -0.002 0.000 0.273 184 V C 2.085 178.183 176.094 0.007 0.000 1.178 184 V CA 1.884 64.164 62.300 -0.033 0.000 1.177 184 V CB -1.444 30.409 31.823 0.050 0.000 0.793 184 V HN 0.717 nan 8.190 nan 0.000 0.536 185 Q N -0.512 119.261 119.800 -0.044 0.000 2.119 185 Q HA -0.137 4.202 4.340 -0.002 0.000 0.201 185 Q C 1.825 177.807 176.000 -0.031 0.000 0.972 185 Q CA 2.384 58.172 55.803 -0.024 0.000 0.847 185 Q CB 0.061 28.784 28.738 -0.025 0.000 0.903 185 Q HN 0.794 nan 8.270 nan 0.000 0.433 186 C N -1.074 118.181 119.300 -0.076 0.000 3.123 186 C HA 0.242 4.701 4.460 -0.002 0.000 0.399 186 C C 0.464 175.343 174.990 -0.184 0.000 1.320 186 C CA -0.560 58.363 59.018 -0.158 0.000 1.949 186 C CB -0.169 27.416 27.740 -0.258 0.000 2.692 186 C HN 0.385 nan 8.230 nan 0.000 0.623 187 H N 3.453 122.591 119.070 0.113 0.000 2.726 187 H HA 0.267 4.822 4.556 -0.001 0.000 0.244 187 H C -0.137 175.325 175.328 0.223 0.000 1.669 187 H CA 0.289 56.455 56.048 0.196 0.000 1.293 187 H CB -0.319 29.655 29.762 0.354 0.000 1.640 187 H HN 0.743 nan 8.280 nan 0.000 0.553 188 N N -0.114 118.718 118.700 0.219 0.000 2.815 188 N HA 0.545 5.285 4.740 -0.002 0.000 0.315 188 N C 0.265 175.874 175.510 0.165 0.000 1.320 188 N CA -0.573 52.596 53.050 0.197 0.000 0.846 188 N CB 2.147 40.708 38.487 0.122 0.000 1.344 188 N HN 0.349 nan 8.380 nan 0.000 0.593 189 G N 0.020 108.911 108.800 0.150 0.000 2.750 189 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.228 189 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.228 189 G C -1.932 173.048 174.900 0.133 0.000 1.367 189 G CA -0.121 45.049 45.100 0.116 0.000 0.871 189 G HN 0.575 nan 8.290 nan 0.000 0.560 190 P HA 0.103 nan 4.420 nan 0.000 0.229 190 P C 1.331 178.678 177.300 0.079 0.000 1.160 190 P CA 2.097 65.250 63.100 0.089 0.000 0.777 190 P CB 0.083 31.814 31.700 0.050 0.000 0.814 191 A N -0.333 122.528 122.820 0.069 0.000 2.267 191 A HA 0.259 4.578 4.320 -0.002 0.000 0.213 191 A C 1.017 178.652 177.584 0.084 0.000 1.192 191 A CA 0.105 52.172 52.037 0.050 0.000 0.851 191 A CB -0.536 18.477 19.000 0.022 0.000 0.881 191 A HN -0.063 nan 8.150 nan 0.000 0.494 192 V N -1.271 118.728 119.914 0.141 0.000 5.479 192 V HA -0.101 4.018 4.120 -0.002 0.000 0.289 192 V C 0.801 177.060 176.094 0.274 0.000 0.595 192 V CA 1.008 63.439 62.300 0.218 0.000 0.649 192 V CB -2.462 29.442 31.823 0.134 0.000 0.390 192 V HN 1.961 nan 8.190 nan 0.000 0.974 193 G N -1.912 107.015 108.800 0.212 0.000 2.361 193 G HA2 0.565 4.524 3.960 -0.002 0.000 0.331 193 G HA3 0.565 4.524 3.960 -0.002 0.000 0.331 193 G C 0.486 175.427 174.900 0.069 0.000 1.324 193 G CA 0.421 45.642 45.100 0.202 0.000 0.984 193 G HN 2.063 nan 8.290 nan 0.000 0.586 194 G N -1.627 107.181 108.800 0.014 0.000 2.160 194 G HA2 0.099 4.058 3.960 -0.002 0.000 0.244 194 G HA3 0.099 4.058 3.960 -0.002 0.000 0.244 194 G C 1.049 175.895 174.900 -0.090 0.000 1.022 194 G CA 1.650 46.717 45.100 -0.054 0.000 0.741 194 G HN 2.329 nan 8.290 nan 0.000 0.508 195 S N -1.800 113.843 115.700 -0.096 0.000 2.666 195 S HA 0.653 5.122 4.470 -0.002 0.000 0.239 195 S C 0.655 175.146 174.600 -0.183 0.000 1.031 195 S CA 1.108 59.241 58.200 -0.112 0.000 1.015 195 S CB 0.615 63.785 63.200 -0.050 0.000 0.981 195 S HN 2.072 nan 8.310 nan 0.000 0.547 196 S N -0.308 115.243 115.700 -0.248 0.000 2.661 196 S HA 0.684 5.153 4.470 -0.002 0.000 0.268 196 S C -1.865 172.502 174.600 -0.389 0.000 1.162 196 S CA -0.976 57.028 58.200 -0.326 0.000 0.817 196 S CB 0.316 63.436 63.200 -0.133 0.000 1.141 196 S HN 0.248 nan 8.310 nan 0.000 0.477 197 Y N 0.659 120.967 120.300 0.014 0.000 2.360 197 Y HA 0.718 5.267 4.550 -0.001 0.000 0.337 197 Y C 0.233 176.142 175.900 0.015 0.000 1.039 197 Y CA -0.682 57.435 58.100 0.027 0.000 1.109 197 Y CB 1.666 40.135 38.460 0.014 0.000 1.201 197 Y HN 0.486 nan 8.280 nan 0.000 0.458 198 Q N 1.841 121.756 119.800 0.191 0.000 2.345 198 Q HA 0.256 4.595 4.340 -0.002 0.000 0.275 198 Q C -1.208 174.864 176.000 0.120 0.000 1.063 198 Q CA -1.364 54.502 55.803 0.105 0.000 0.819 198 Q CB 2.767 31.534 28.738 0.047 0.000 1.356 198 Q HN 0.593 nan 8.270 nan 0.000 0.418 199 K N 1.418 121.855 120.400 0.062 0.000 2.448 199 K HA 0.146 4.465 4.320 -0.002 0.000 0.278 199 K C -0.204 176.455 176.600 0.098 0.000 1.009 199 K CA -0.065 56.256 56.287 0.058 0.000 0.995 199 K CB 0.350 32.850 32.500 -0.000 0.000 0.917 199 K HN 0.537 nan 8.250 nan 0.000 0.481 200 M N 4.749 124.448 119.600 0.165 0.000 2.151 200 M HA 0.343 4.822 4.480 -0.002 0.000 0.349 200 M C -0.180 176.173 176.300 0.088 0.000 1.284 200 M CA 0.383 55.751 55.300 0.113 0.000 1.173 200 M CB -0.022 32.664 32.600 0.144 0.000 1.469 200 M HN 0.744 nan 8.290 nan 0.000 0.439 201 G N 3.412 112.245 108.800 0.054 0.000 2.953 201 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.203 201 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.203 201 G C 0.084 175.005 174.900 0.036 0.000 1.094 201 G CA -0.286 44.862 45.100 0.079 0.000 1.016 201 G HN 0.656 nan 8.290 nan 0.000 0.535 202 V N -0.087 119.829 119.914 0.002 0.000 2.270 202 V HA -0.024 4.095 4.120 -0.002 0.000 0.245 202 V C 2.367 178.310 176.094 -0.252 0.000 1.043 202 V CA 2.504 64.708 62.300 -0.160 0.000 1.014 202 V CB -0.570 31.100 31.823 -0.256 0.000 0.645 202 V HN 0.515 nan 8.190 nan 0.000 0.447 203 F N -0.262 119.697 119.950 0.015 0.000 2.619 203 F HA 0.261 4.787 4.527 -0.002 0.000 0.293 203 F C 1.060 176.869 175.800 0.015 0.000 1.119 203 F CA 0.507 58.512 58.000 0.009 0.000 1.445 203 F CB 0.266 39.266 39.000 -0.000 0.000 1.119 203 F HN 0.043 nan 8.300 nan 0.000 0.573 204 K N 0.294 120.806 120.400 0.187 0.000 2.527 204 K HA 0.298 4.617 4.320 -0.002 0.000 0.260 204 K C -2.811 173.852 176.600 0.106 0.000 0.937 204 K CA -2.103 54.259 56.287 0.125 0.000 0.826 204 K CB 2.289 34.860 32.500 0.118 0.000 1.359 204 K HN -0.339 nan 8.250 nan 0.000 0.434 205 P HA -0.063 nan 4.420 nan 0.000 0.271 205 P C -1.206 176.169 177.300 0.124 0.000 1.218 205 P CA -0.071 63.084 63.100 0.093 0.000 0.780 205 P CB 0.432 32.166 31.700 0.057 0.000 0.901 206 Y N 1.840 122.147 120.300 0.012 0.000 2.404 206 Y HA 0.146 4.695 4.550 -0.001 0.000 0.344 206 Y C 0.484 176.385 175.900 0.003 0.000 0.995 206 Y CA -0.392 57.698 58.100 -0.017 0.000 1.201 206 Y CB 0.572 38.994 38.460 -0.064 0.000 1.151 206 Y HN 0.347 nan 8.280 nan 0.000 0.517 207 E N 4.550 124.493 120.200 -0.429 0.000 2.299 207 E HA 0.199 4.548 4.350 -0.002 0.000 0.272 207 E C -0.476 175.754 176.600 -0.618 0.000 1.043 207 E CA 0.044 56.215 56.400 -0.382 0.000 0.895 207 E CB 1.106 30.675 29.700 -0.218 0.000 1.011 207 E HN 0.591 nan 8.360 nan 0.000 0.432 208 T N 1.726 116.065 114.554 -0.358 0.000 2.977 208 T HA 0.152 4.501 4.350 -0.002 0.000 0.345 208 T C -0.244 174.386 174.700 -0.117 0.000 1.562 208 T CA -0.751 61.181 62.100 -0.279 0.000 1.090 208 T CB 1.048 69.743 68.868 -0.288 0.000 1.383 208 T HN 0.404 nan 8.240 nan 0.000 0.484 209 K N 1.711 122.061 120.400 -0.085 0.000 2.404 209 K HA 0.153 4.472 4.320 -0.002 0.000 0.194 209 K C 0.790 177.379 176.600 -0.019 0.000 1.023 209 K CA -0.281 55.981 56.287 -0.041 0.000 1.094 209 K CB 0.162 32.641 32.500 -0.035 0.000 0.841 209 K HN 0.387 nan 8.250 nan 0.000 0.523 210 N N 2.848 121.534 118.700 -0.024 0.000 2.416 210 N HA 0.038 4.777 4.740 -0.002 0.000 0.265 210 N C -2.647 172.905 175.510 0.069 0.000 1.195 210 N CA -1.071 51.982 53.050 0.004 0.000 0.943 210 N CB 0.834 39.288 38.487 -0.055 0.000 1.115 210 N HN -0.138 nan 8.380 nan 0.000 0.481 211 P HA 0.225 nan 4.420 nan 0.000 0.268 211 P C -1.459 175.896 177.300 0.092 0.000 1.485 211 P CA -0.165 62.974 63.100 0.065 0.000 1.102 211 P CB 0.322 32.045 31.700 0.037 0.000 1.501 212 A N 2.381 125.288 122.820 0.145 0.000 2.466 212 A HA 0.597 4.916 4.320 -0.002 0.000 0.284 212 A C 0.785 178.456 177.584 0.145 0.000 1.049 212 A CA -0.265 51.867 52.037 0.159 0.000 0.760 212 A CB 1.256 20.404 19.000 0.245 0.000 1.274 212 A HN 0.320 nan 8.150 nan 0.000 0.412 213 A N 1.586 124.420 122.820 0.024 0.000 2.021 213 A HA 0.501 4.820 4.320 -0.002 0.000 0.216 213 A C 1.801 179.184 177.584 -0.334 0.000 1.163 213 A CA 1.767 53.751 52.037 -0.088 0.000 0.676 213 A CB -0.694 18.254 19.000 -0.086 0.000 0.818 213 A HN 2.871 nan 8.150 nan 0.000 0.453 214 G N -0.680 107.948 108.800 -0.286 0.000 2.509 214 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.256 214 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.256 214 G C 0.744 175.431 174.900 -0.354 0.000 1.152 214 G CA 0.626 45.414 45.100 -0.520 0.000 0.951 214 G HN 0.653 nan 8.290 nan 0.000 0.559 215 R N 0.525 120.754 120.500 -0.451 0.000 2.371 215 R HA 0.090 4.429 4.340 -0.002 0.000 0.226 215 R C 2.549 178.696 176.300 -0.255 0.000 1.132 215 R CA 2.455 58.360 56.100 -0.326 0.000 1.027 215 R CB -0.486 29.571 30.300 -0.405 0.000 0.848 215 R HN 0.596 nan 8.270 nan 0.000 0.479 216 M N -0.711 118.748 119.600 -0.236 0.000 2.193 216 M HA -0.091 4.388 4.480 -0.002 0.000 0.265 216 M C 0.743 176.972 176.300 -0.119 0.000 1.071 216 M CA 1.681 56.883 55.300 -0.163 0.000 1.140 216 M CB 0.097 32.611 32.600 -0.143 0.000 1.369 216 M HN 0.046 nan 8.290 nan 0.000 0.423 217 D N -0.084 120.250 120.400 -0.110 0.000 2.271 217 D HA -0.170 4.469 4.640 -0.002 0.000 0.207 217 D C 1.866 178.125 176.300 -0.068 0.000 0.983 217 D CA 1.282 55.237 54.000 -0.074 0.000 0.878 217 D CB -0.116 40.648 40.800 -0.060 0.000 0.920 217 D HN 0.354 nan 8.370 nan 0.000 0.479 218 V N 0.447 120.310 119.914 -0.085 0.000 2.795 218 V HA -0.094 4.025 4.120 -0.002 0.000 0.243 218 V C 2.279 178.329 176.094 -0.073 0.000 1.069 218 V CA 2.042 64.299 62.300 -0.072 0.000 1.089 218 V CB 0.271 32.047 31.823 -0.079 0.000 0.756 218 V HN 0.285 nan 8.190 nan 0.000 0.471 219 T N -3.700 110.798 114.554 -0.094 0.000 2.988 219 T HA 0.362 4.711 4.350 -0.002 0.000 0.240 219 T C 1.724 176.384 174.700 -0.066 0.000 1.014 219 T CA 1.244 63.294 62.100 -0.082 0.000 1.155 219 T CB 0.460 69.266 68.868 -0.103 0.000 0.872 219 T HN 1.285 nan 8.240 nan 0.000 0.440 220 G N 1.452 110.209 108.800 -0.073 0.000 2.218 220 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 220 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 220 G C -0.166 174.700 174.900 -0.057 0.000 0.994 220 G CA -0.206 44.859 45.100 -0.058 0.000 0.637 220 G HN 0.658 nan 8.290 nan 0.000 0.505 221 N N 0.792 119.453 118.700 -0.065 0.000 2.520 221 N HA 0.487 5.226 4.740 -0.002 0.000 0.273 221 N C 0.943 176.414 175.510 -0.066 0.000 1.155 221 N CA -0.172 52.843 53.050 -0.059 0.000 0.967 221 N CB 1.198 39.649 38.487 -0.060 0.000 1.092 221 N HN 0.195 nan 8.380 nan 0.000 0.457 222 E N 1.694 121.862 120.200 -0.053 0.000 2.204 222 E HA -0.040 4.309 4.350 -0.002 0.000 0.195 222 E C 1.337 177.903 176.600 -0.057 0.000 0.990 222 E CA 0.833 57.202 56.400 -0.051 0.000 0.821 222 E CB -0.111 29.566 29.700 -0.038 0.000 0.750 222 E HN 0.701 nan 8.360 nan 0.000 0.477 223 A N 0.421 123.207 122.820 -0.056 0.000 2.172 223 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 223 A C 1.340 178.878 177.584 -0.076 0.000 1.154 223 A CA 1.476 53.479 52.037 -0.057 0.000 0.701 223 A CB -0.132 18.839 19.000 -0.049 0.000 0.789 223 A HN 0.142 nan 8.150 nan 0.000 0.465 224 D N -1.035 119.307 120.400 -0.097 0.000 2.338 224 D HA 0.014 4.653 4.640 -0.002 0.000 0.208 224 D C 0.991 177.186 176.300 -0.175 0.000 0.997 224 D CA -0.061 53.854 54.000 -0.141 0.000 0.880 224 D CB -0.122 40.582 40.800 -0.159 0.000 0.980 224 D HN 0.405 nan 8.370 nan 0.000 0.509 225 R N 1.760 122.178 120.500 -0.136 0.000 2.494 225 R HA -0.120 4.219 4.340 -0.002 0.000 0.291 225 R C 0.004 176.216 176.300 -0.146 0.000 0.953 225 R CA 0.786 56.804 56.100 -0.137 0.000 1.098 225 R CB -0.409 29.846 30.300 -0.075 0.000 0.911 225 R HN 0.153 nan 8.270 nan 0.000 0.407 226 N N 0.667 119.231 118.700 -0.227 0.000 2.850 226 N HA -0.199 4.540 4.740 -0.002 0.000 0.249 226 N C -0.903 174.482 175.510 -0.208 0.000 1.060 226 N CA 0.472 53.440 53.050 -0.137 0.000 0.825 226 N CB -0.494 38.036 38.487 0.073 0.000 1.132 226 N HN 0.293 nan 8.380 nan 0.000 0.564 227 V N 1.140 120.777 119.914 -0.462 0.000 2.398 227 V HA 0.717 4.836 4.120 -0.002 0.000 0.286 227 V C -0.677 175.141 176.094 -0.459 0.000 1.026 227 V CA -0.370 61.783 62.300 -0.245 0.000 0.868 227 V CB 0.755 32.495 31.823 -0.139 0.000 0.982 227 V HN 0.133 nan 8.190 nan 0.000 0.443 228 F N 4.315 124.335 119.950 0.116 0.000 2.611 228 F HA 0.540 5.066 4.527 -0.002 0.000 0.324 228 F C 0.174 176.182 175.800 0.346 0.000 1.061 228 F CA -1.009 57.139 58.000 0.247 0.000 0.954 228 F CB 1.519 40.717 39.000 0.330 0.000 1.301 228 F HN 0.331 nan 8.300 nan 0.000 0.482 229 K N 1.167 121.933 120.400 0.609 0.000 2.401 229 K HA 0.295 4.614 4.320 -0.002 0.000 0.278 229 K C -0.882 175.849 176.600 0.218 0.000 1.018 229 K CA -0.194 56.316 56.287 0.372 0.000 0.981 229 K CB 0.692 33.337 32.500 0.241 0.000 0.933 229 K HN 0.497 nan 8.250 nan 0.000 0.477 230 V N 8.016 127.981 119.914 0.086 0.000 2.446 230 V HA 0.094 4.213 4.120 -0.002 0.000 0.276 230 V C -1.707 174.424 176.094 0.063 0.000 1.030 230 V CA -1.186 61.158 62.300 0.073 0.000 1.033 230 V CB 0.421 32.214 31.823 -0.051 0.000 0.993 230 V HN 0.842 nan 8.190 nan 0.000 0.477 231 P HA 0.120 nan 4.420 nan 0.000 0.277 231 P C -0.009 177.365 177.300 0.124 0.000 1.240 231 P CA -0.156 62.958 63.100 0.023 0.000 0.798 231 P CB 0.891 32.582 31.700 -0.015 0.000 0.979 232 T N 1.314 115.890 114.554 0.037 0.000 2.918 232 T HA 0.154 4.503 4.350 -0.002 0.000 0.302 232 T C 1.148 175.857 174.700 0.015 0.000 1.045 232 T CA -0.289 61.839 62.100 0.046 0.000 1.114 232 T CB -0.390 68.473 68.868 -0.007 0.000 0.965 232 T HN 0.246 nan 8.240 nan 0.000 0.540 233 L N 3.320 124.528 121.223 -0.024 0.000 2.667 233 L HA 0.280 4.619 4.340 -0.002 0.000 0.232 233 L C 1.200 177.973 176.870 -0.160 0.000 1.138 233 L CA -0.360 54.398 54.840 -0.137 0.000 0.921 233 L CB -0.053 41.856 42.059 -0.249 0.000 1.180 233 L HN 0.411 nan 8.230 nan 0.000 0.487 234 R N 1.728 122.169 120.500 -0.098 0.000 2.442 234 R HA 0.073 4.412 4.340 -0.002 0.000 0.291 234 R C 0.447 176.695 176.300 -0.087 0.000 1.069 234 R CA 0.012 56.053 56.100 -0.099 0.000 1.022 234 R CB 0.224 30.491 30.300 -0.055 0.000 0.976 234 R HN 0.232 nan 8.270 nan 0.000 0.443 235 N N 1.184 119.825 118.700 -0.098 0.000 2.753 235 N HA -0.254 4.485 4.740 -0.002 0.000 0.251 235 N C 1.032 176.513 175.510 -0.048 0.000 1.097 235 N CA 0.893 53.901 53.050 -0.069 0.000 0.786 235 N CB -0.991 37.465 38.487 -0.052 0.000 1.137 235 N HN 0.561 nan 8.380 nan 0.000 0.566 236 I N 1.918 122.446 120.570 -0.069 0.000 2.315 236 I HA -0.241 3.928 4.170 -0.002 0.000 0.251 236 I C 2.246 178.425 176.117 0.104 0.000 1.125 236 I CA 2.130 63.428 61.300 -0.004 0.000 1.392 236 I CB -0.174 37.745 38.000 -0.135 0.000 1.065 236 I HN 0.327 nan 8.210 nan 0.000 0.424 237 E N 0.152 120.370 120.200 0.029 0.000 2.265 237 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 237 E C 1.662 178.386 176.600 0.207 0.000 0.996 237 E CA 1.112 57.578 56.400 0.111 0.000 0.832 237 E CB -0.139 29.571 29.700 0.018 0.000 0.756 237 E HN 0.646 nan 8.360 nan 0.000 0.491 238 L N 0.222 121.483 121.223 0.065 0.000 2.693 238 L HA 0.180 4.519 4.340 -0.002 0.000 0.235 238 L C 1.361 177.986 176.870 -0.409 0.000 1.127 238 L CA 0.487 55.289 54.840 -0.063 0.000 0.914 238 L CB 0.503 42.535 42.059 -0.046 0.000 1.193 238 L HN 0.087 nan 8.230 nan 0.000 0.502 239 T N -3.849 110.516 114.554 -0.315 0.000 3.215 239 T HA 0.157 4.506 4.350 -0.002 0.000 0.271 239 T C 0.419 174.743 174.700 -0.627 0.000 1.012 239 T CA -0.522 61.332 62.100 -0.410 0.000 0.899 239 T CB -0.685 68.111 68.868 -0.120 0.000 1.089 239 T HN 0.167 nan 8.240 nan 0.000 0.552 240 Y N 1.148 121.173 120.300 -0.458 0.000 2.607 240 Y HA 0.476 5.025 4.550 -0.002 0.000 0.348 240 Y C -2.213 173.395 175.900 -0.487 0.000 1.261 240 Y CA -3.001 54.534 58.100 -0.942 0.000 1.480 240 Y CB -0.616 37.508 38.460 -0.560 0.000 1.358 240 Y HN -0.011 nan 8.280 nan 0.000 0.630 241 P HA 0.162 nan 4.420 nan 0.000 0.277 241 P C -1.425 175.472 177.300 -0.672 0.000 1.276 241 P CA -0.101 62.744 63.100 -0.424 0.000 0.788 241 P CB 0.751 32.370 31.700 -0.135 0.000 1.114 242 Y N -1.971 118.272 120.300 -0.096 0.000 2.528 242 Y HA 0.570 5.118 4.550 -0.002 0.000 0.335 242 Y C 0.404 176.184 175.900 -0.199 0.000 1.093 242 Y CA -0.284 57.672 58.100 -0.240 0.000 1.134 242 Y CB 0.933 39.075 38.460 -0.529 0.000 1.253 242 Y HN 0.322 nan 8.280 nan 0.000 0.478 243 F N 0.095 120.187 119.950 0.236 0.000 2.183 243 F HA -0.287 4.239 4.527 -0.001 0.000 0.318 243 F C 1.445 177.129 175.800 -0.194 0.000 1.287 243 F CA 0.138 58.146 58.000 0.014 0.000 0.912 243 F CB -0.050 38.875 39.000 -0.124 0.000 4.135 243 F HN 0.895 nan 8.300 nan 0.000 0.138 244 H N 1.625 120.347 119.070 -0.580 0.000 2.518 244 H HA -0.117 4.438 4.556 -0.002 0.000 0.292 244 H C 1.169 176.237 175.328 -0.433 0.000 1.068 244 H CA 1.940 57.343 56.048 -1.074 0.000 1.275 244 H CB -0.373 28.278 29.762 -1.852 0.000 1.375 244 H HN 0.703 nan 8.280 nan 0.000 0.563 245 D N -0.778 119.224 120.400 -0.662 0.000 2.398 245 D HA 0.100 4.739 4.640 -0.002 0.000 0.210 245 D C 1.509 177.732 176.300 -0.128 0.000 1.094 245 D CA 0.335 54.104 54.000 -0.385 0.000 0.839 245 D CB -0.456 40.106 40.800 -0.396 0.000 0.963 245 D HN 0.481 nan 8.370 nan 0.000 0.506 246 G N 0.507 109.274 108.800 -0.055 0.000 2.203 246 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.263 246 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.263 246 G C 1.133 176.054 174.900 0.036 0.000 1.012 246 G CA 0.413 45.508 45.100 -0.009 0.000 0.749 246 G HN 0.629 nan 8.290 nan 0.000 0.512 247 G N -0.307 108.565 108.800 0.120 0.000 2.471 247 G HA2 0.394 4.353 3.960 -0.002 0.000 0.219 247 G HA3 0.394 4.353 3.960 -0.002 0.000 0.219 247 G C 0.838 175.854 174.900 0.193 0.000 1.125 247 G CA 1.277 46.478 45.100 0.168 0.000 0.775 247 G HN 1.786 nan 8.290 nan 0.000 0.548 248 A N -0.119 122.814 122.820 0.189 0.000 2.267 248 A HA 0.762 5.081 4.320 -0.002 0.000 0.315 248 A C 1.125 178.777 177.584 0.113 0.000 1.297 248 A CA 0.311 52.434 52.037 0.144 0.000 0.865 248 A CB 1.407 20.439 19.000 0.054 0.000 1.165 248 A HN 0.481 nan 8.150 nan 0.000 0.513 249 A N 2.299 125.176 122.820 0.094 0.000 1.970 249 A HA 0.267 4.586 4.320 -0.002 0.000 0.216 249 A C 1.448 179.111 177.584 0.132 0.000 1.170 249 A CA 1.801 53.874 52.037 0.060 0.000 0.645 249 A CB -0.377 18.639 19.000 0.026 0.000 0.816 249 A HN 1.233 nan 8.150 nan 0.000 0.447 250 T N -3.982 110.669 114.554 0.162 0.000 2.912 250 T HA 0.598 4.947 4.350 -0.002 0.000 0.288 250 T C 0.818 175.585 174.700 0.112 0.000 1.030 250 T CA -0.665 61.532 62.100 0.161 0.000 1.020 250 T CB 1.294 70.199 68.868 0.061 0.000 1.056 250 T HN 0.037 nan 8.240 nan 0.000 0.480 251 L N 0.495 121.723 121.223 0.010 0.000 2.131 251 L HA -0.048 4.291 4.340 -0.002 0.000 0.210 251 L C 2.621 179.411 176.870 -0.133 0.000 1.092 251 L CA 1.305 55.998 54.840 -0.246 0.000 0.759 251 L CB -0.494 41.422 42.059 -0.238 0.000 0.903 251 L HN 0.730 nan 8.230 nan 0.000 0.435 252 E N -0.314 119.858 120.200 -0.047 0.000 2.160 252 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 252 E C 2.085 178.703 176.600 0.030 0.000 0.991 252 E CA 1.058 57.452 56.400 -0.011 0.000 0.810 252 E CB -0.097 29.607 29.700 0.006 0.000 0.742 252 E HN 0.434 nan 8.360 nan 0.000 0.466 253 Q N -0.420 119.405 119.800 0.041 0.000 2.123 253 Q HA 0.008 4.347 4.340 -0.002 0.000 0.196 253 Q C 2.061 178.140 176.000 0.132 0.000 0.958 253 Q CA 1.016 56.877 55.803 0.097 0.000 0.841 253 Q CB -0.068 28.737 28.738 0.112 0.000 0.915 253 Q HN 0.297 nan 8.270 nan 0.000 0.455 254 A N 0.013 122.839 122.820 0.011 0.000 1.933 254 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 254 A C 2.150 179.829 177.584 0.158 0.000 1.175 254 A CA 1.434 53.449 52.037 -0.036 0.000 0.628 254 A CB -0.635 18.047 19.000 -0.531 0.000 0.814 254 A HN 0.291 nan 8.150 nan 0.000 0.444 255 V N 0.041 119.991 119.914 0.060 0.000 2.307 255 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 255 V C 2.541 178.785 176.094 0.250 0.000 1.045 255 V CA 2.212 64.587 62.300 0.125 0.000 1.024 255 V CB -0.689 31.146 31.823 0.020 0.000 0.651 255 V HN 0.776 nan 8.190 nan 0.000 0.449 256 E N 0.059 120.394 120.200 0.224 0.000 2.058 256 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 256 E C 2.218 178.965 176.600 0.245 0.000 0.997 256 E CA 2.003 58.561 56.400 0.263 0.000 0.801 256 E CB -0.140 29.672 29.700 0.188 0.000 0.746 256 E HN 0.597 nan 8.360 nan 0.000 0.450 257 T N 1.176 115.890 114.554 0.266 0.000 2.746 257 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 257 T C 1.845 176.687 174.700 0.236 0.000 1.039 257 T CA 1.316 63.578 62.100 0.271 0.000 1.142 257 T CB -0.089 69.018 68.868 0.399 0.000 0.866 257 T HN 0.170 nan 8.240 nan 0.000 0.444 258 M N 0.912 120.690 119.600 0.297 0.000 2.086 258 M HA -0.037 4.442 4.480 -0.002 0.000 0.261 258 M C 2.775 179.207 176.300 0.220 0.000 1.067 258 M CA 1.657 57.113 55.300 0.259 0.000 1.116 258 M CB -1.577 31.218 32.600 0.324 0.000 1.348 258 M HN 0.406 nan 8.290 nan 0.000 0.407 259 G N -0.338 108.623 108.800 0.268 0.000 2.446 259 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 259 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 259 G C 1.726 176.616 174.900 -0.016 0.000 1.168 259 G CA 1.128 46.315 45.100 0.144 0.000 0.771 259 G HN 0.435 nan 8.290 nan 0.000 0.551 260 R N 0.685 121.198 120.500 0.022 0.000 2.088 260 R HA -0.056 4.283 4.340 -0.002 0.000 0.232 260 R C 2.693 179.023 176.300 0.050 0.000 1.136 260 R CA 1.994 58.092 56.100 -0.002 0.000 0.926 260 R CB -0.461 29.865 30.300 0.044 0.000 0.837 260 R HN 0.527 nan 8.270 nan 0.000 0.429 261 I N -1.785 118.855 120.570 0.116 0.000 3.059 261 I HA -0.016 4.154 4.170 -0.002 0.000 0.270 261 I C 1.280 177.538 176.117 0.235 0.000 1.238 261 I CA 0.561 61.962 61.300 0.167 0.000 1.478 261 I CB 0.108 38.193 38.000 0.142 0.000 1.097 261 I HN 0.162 nan 8.210 nan 0.000 0.455 262 Q N 1.141 121.066 119.800 0.207 0.000 2.394 262 Q HA 0.309 4.648 4.340 -0.002 0.000 0.218 262 Q C 1.854 178.055 176.000 0.336 0.000 0.907 262 Q CA 0.871 56.809 55.803 0.226 0.000 0.919 262 Q CB 0.883 29.711 28.738 0.151 0.000 1.051 262 Q HN 0.565 nan 8.270 nan 0.000 0.538 263 L N -0.122 121.222 121.223 0.203 0.000 2.966 263 L HA 0.247 4.586 4.340 -0.002 0.000 0.262 263 L C 0.000 176.710 176.870 -0.268 0.000 1.165 263 L CA -0.252 54.635 54.840 0.078 0.000 0.978 263 L CB 0.248 42.310 42.059 0.004 0.000 1.337 263 L HN 0.118 nan 8.230 nan 0.000 0.563 264 N N 1.641 120.155 118.700 -0.311 0.000 2.721 264 N HA -0.235 4.504 4.740 -0.002 0.000 0.249 264 N C 0.017 175.299 175.510 -0.380 0.000 1.072 264 N CA 0.479 53.226 53.050 -0.504 0.000 0.710 264 N CB -0.506 37.267 38.487 -1.191 0.000 0.993 264 N HN 0.327 nan 8.380 nan 0.000 0.547 265 R N 0.663 120.963 120.500 -0.335 0.000 2.562 265 R HA 0.437 4.777 4.340 -0.002 0.000 0.298 265 R C -1.160 174.845 176.300 -0.491 0.000 0.961 265 R CA -0.500 55.334 56.100 -0.443 0.000 0.881 265 R CB 0.932 30.875 30.300 -0.595 0.000 1.159 265 R HN 0.047 nan 8.270 nan 0.000 0.450 266 E N 5.133 125.094 120.200 -0.399 0.000 2.070 266 E HA 0.166 4.515 4.350 -0.002 0.000 0.261 266 E C -0.752 175.716 176.600 -0.220 0.000 0.926 266 E CA -0.222 56.026 56.400 -0.253 0.000 0.760 266 E CB 0.494 30.120 29.700 -0.123 0.000 1.133 266 E HN 0.475 nan 8.360 nan 0.000 0.420 267 F N 2.229 122.183 119.950 0.006 0.000 2.418 267 F HA 0.105 4.631 4.527 -0.001 0.000 0.341 267 F C 1.683 177.489 175.800 0.011 0.000 1.120 267 F CA -0.532 57.473 58.000 0.009 0.000 1.232 267 F CB 0.709 39.721 39.000 0.020 0.000 1.175 267 F HN 0.325 nan 8.300 nan 0.000 0.569 268 N N 1.638 120.468 118.700 0.216 0.000 2.413 268 N HA 0.236 4.976 4.740 -0.002 0.000 0.266 268 N C 0.260 175.834 175.510 0.107 0.000 1.238 268 N CA -0.910 52.211 53.050 0.119 0.000 0.972 268 N CB 1.158 39.693 38.487 0.080 0.000 1.210 268 N HN 0.550 nan 8.380 nan 0.000 0.547 269 K N -0.218 120.222 120.400 0.067 0.000 2.063 269 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 269 K C 1.115 177.732 176.600 0.028 0.000 1.048 269 K CA 2.005 58.319 56.287 0.046 0.000 0.928 269 K CB -0.310 32.210 32.500 0.033 0.000 0.713 269 K HN 0.585 nan 8.250 nan 0.000 0.442 270 D N 0.911 121.327 120.400 0.027 0.000 2.117 270 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 270 D C 1.627 177.926 176.300 -0.002 0.000 0.987 270 D CA 1.343 55.351 54.000 0.012 0.000 0.829 270 D CB 0.178 40.987 40.800 0.016 0.000 0.961 270 D HN 0.215 nan 8.370 nan 0.000 0.460 271 E N -0.611 119.597 120.200 0.014 0.000 2.077 271 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 271 E C 2.316 178.831 176.600 -0.141 0.000 0.989 271 E CA 0.904 57.284 56.400 -0.032 0.000 0.800 271 E CB 0.104 29.848 29.700 0.074 0.000 0.746 271 E HN 0.157 nan 8.360 nan 0.000 0.452 272 V N 0.810 120.670 119.914 -0.090 0.000 2.295 272 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 272 V C 2.401 178.440 176.094 -0.091 0.000 1.049 272 V CA 1.921 64.149 62.300 -0.121 0.000 1.024 272 V CB -0.610 31.207 31.823 -0.010 0.000 0.648 272 V HN 0.276 nan 8.190 nan 0.000 0.447 273 S N -0.640 115.031 115.700 -0.049 0.000 2.402 273 S HA -0.270 4.199 4.470 -0.002 0.000 0.233 273 S C 2.002 176.573 174.600 -0.048 0.000 1.030 273 S CA 1.940 60.116 58.200 -0.041 0.000 1.003 273 S CB -0.224 62.962 63.200 -0.023 0.000 0.813 273 S HN 0.671 nan 8.310 nan 0.000 0.477 274 K N 0.190 120.556 120.400 -0.057 0.000 2.116 274 K HA 0.169 4.488 4.320 -0.002 0.000 0.203 274 K C 2.011 178.587 176.600 -0.039 0.000 1.052 274 K CA 1.246 57.504 56.287 -0.048 0.000 0.952 274 K CB -0.196 32.273 32.500 -0.050 0.000 0.729 274 K HN 0.422 nan 8.250 nan 0.000 0.446 275 I N 0.885 121.406 120.570 -0.082 0.000 2.315 275 I HA -0.220 3.950 4.170 -0.002 0.000 0.248 275 I C 2.120 178.226 176.117 -0.019 0.000 1.117 275 I CA 0.869 62.152 61.300 -0.028 0.000 1.404 275 I CB -0.222 37.699 38.000 -0.131 0.000 1.071 275 I HN -0.094 nan 8.210 nan 0.000 0.419 276 V N 1.210 121.079 119.914 -0.075 0.000 2.427 276 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 276 V C 2.763 178.790 176.094 -0.112 0.000 1.051 276 V CA 1.870 64.107 62.300 -0.106 0.000 1.048 276 V CB -0.923 30.847 31.823 -0.089 0.000 0.666 276 V HN 0.473 nan 8.190 nan 0.000 0.456 277 A N 0.085 122.863 122.820 -0.069 0.000 1.877 277 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 277 A C 2.114 179.644 177.584 -0.090 0.000 1.186 277 A CA 2.081 54.078 52.037 -0.067 0.000 0.620 277 A CB -0.736 18.242 19.000 -0.037 0.000 0.822 277 A HN 0.556 nan 8.150 nan 0.000 0.443 278 F N 0.868 120.699 119.950 -0.198 0.000 2.095 278 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 278 F C 1.818 177.406 175.800 -0.353 0.000 1.104 278 F CA 1.787 59.620 58.000 -0.278 0.000 1.232 278 F CB -0.577 38.246 39.000 -0.295 0.000 0.987 278 F HN 0.133 nan 8.300 nan 0.000 0.475 279 L N 0.282 121.021 121.223 -0.806 0.000 2.127 279 L HA -0.246 4.093 4.340 -0.002 0.000 0.211 279 L C 2.329 178.846 176.870 -0.587 0.000 1.089 279 L CA 1.608 55.918 54.840 -0.884 0.000 0.757 279 L CB -0.723 41.030 42.059 -0.510 0.000 0.899 279 L HN 0.177 nan 8.230 nan 0.000 0.434 280 K N -0.571 119.599 120.400 -0.383 0.000 2.365 280 K HA -0.075 4.244 4.320 -0.002 0.000 0.199 280 K C 1.780 178.239 176.600 -0.234 0.000 1.045 280 K CA 1.432 57.575 56.287 -0.240 0.000 0.962 280 K CB -0.084 32.328 32.500 -0.146 0.000 0.759 280 K HN 0.415 nan 8.250 nan 0.000 0.469 281 T N -1.531 112.832 114.554 -0.319 0.000 3.169 281 T HA 0.120 4.469 4.350 -0.002 0.000 0.250 281 T C 1.283 175.857 174.700 -0.211 0.000 1.111 281 T CA 0.168 62.145 62.100 -0.204 0.000 1.010 281 T CB -0.091 68.701 68.868 -0.127 0.000 0.984 281 T HN 0.063 nan 8.240 nan 0.000 0.537 282 L N 0.989 122.002 121.223 -0.350 0.000 2.607 282 L HA 0.233 4.572 4.340 -0.002 0.000 0.228 282 L C 0.459 177.236 176.870 -0.155 0.000 1.123 282 L CA -0.161 54.509 54.840 -0.283 0.000 0.890 282 L CB -0.141 41.641 42.059 -0.462 0.000 1.103 282 L HN 0.167 nan 8.230 nan 0.000 0.468 283 T N 0.919 115.397 114.554 -0.128 0.000 2.737 283 T HA 0.387 4.736 4.350 -0.002 0.000 0.296 283 T C 0.692 175.365 174.700 -0.046 0.000 0.922 283 T CA -0.173 61.881 62.100 -0.078 0.000 1.079 283 T CB 1.416 70.246 68.868 -0.063 0.000 0.892 283 T HN 0.337 nan 8.240 nan 0.000 0.514 284 G N 1.994 110.772 108.800 -0.036 0.000 2.606 284 G HA2 0.415 4.374 3.960 -0.002 0.000 0.262 284 G HA3 0.415 4.374 3.960 -0.002 0.000 0.262 284 G C -0.693 174.195 174.900 -0.020 0.000 1.394 284 G CA -0.778 44.310 45.100 -0.021 0.000 1.044 284 G HN 0.519 nan 8.290 nan 0.000 0.553 285 D N 0.946 121.337 120.400 -0.016 0.000 2.383 285 D HA 0.232 4.871 4.640 -0.002 0.000 0.252 285 D C 0.499 176.787 176.300 -0.020 0.000 1.166 285 D CA 0.155 54.145 54.000 -0.016 0.000 0.879 285 D CB 1.050 41.842 40.800 -0.012 0.000 1.164 285 D HN 0.036 nan 8.370 nan 0.000 0.462 286 Q N 1.850 121.636 119.800 -0.024 0.000 2.312 286 Q HA 0.311 4.650 4.340 -0.002 0.000 0.236 286 Q C -2.015 173.965 176.000 -0.034 0.000 0.965 286 Q CA -1.613 54.173 55.803 -0.028 0.000 0.894 286 Q CB -0.354 28.365 28.738 -0.031 0.000 1.225 286 Q HN 0.188 nan 8.270 nan 0.000 0.478 287 P HA -0.094 nan 4.420 nan 0.000 0.263 287 P C -0.711 176.500 177.300 -0.148 0.000 1.168 287 P CA 0.555 63.648 63.100 -0.012 0.000 0.759 287 P CB 0.306 32.044 31.700 0.064 0.000 0.782 288 D N 3.480 123.847 120.400 -0.055 0.000 2.404 288 D HA 0.397 5.037 4.640 -0.002 0.000 0.267 288 D C -1.312 175.004 176.300 0.026 0.000 1.194 288 D CA -0.496 53.450 54.000 -0.091 0.000 0.910 288 D CB -0.279 40.509 40.800 -0.021 0.000 1.090 288 D HN 0.141 nan 8.370 nan 0.000 0.511 289 F N -0.416 119.551 119.950 0.028 0.000 2.685 289 F HA 0.589 5.115 4.527 -0.002 0.000 0.315 289 F C -0.613 175.172 175.800 -0.025 0.000 1.126 289 F CA -1.327 56.679 58.000 0.009 0.000 0.950 289 F CB 0.808 39.829 39.000 0.035 0.000 1.360 289 F HN -0.243 nan 8.300 nan 0.000 0.469 290 K N 1.827 122.400 120.400 0.289 0.000 2.237 290 K HA 0.353 4.672 4.320 -0.002 0.000 0.270 290 K C -0.427 176.282 176.600 0.180 0.000 1.015 290 K CA -0.727 55.642 56.287 0.137 0.000 0.949 290 K CB 1.407 33.946 32.500 0.065 0.000 0.976 290 K HN 0.819 nan 8.250 nan 0.000 0.472 291 L N 5.281 126.519 121.223 0.024 0.000 2.559 291 L HA 0.050 4.389 4.340 -0.002 0.000 0.274 291 L C -1.812 174.997 176.870 -0.102 0.000 1.205 291 L CA -1.244 53.556 54.840 -0.068 0.000 0.907 291 L CB 0.397 42.412 42.059 -0.073 0.000 1.153 291 L HN 0.452 nan 8.230 nan 0.000 0.490 292 P HA 0.096 nan 4.420 nan 0.000 0.271 292 P C -0.839 176.392 177.300 -0.115 0.000 1.226 292 P CA -0.260 62.723 63.100 -0.195 0.000 0.765 292 P CB 0.824 32.349 31.700 -0.293 0.000 0.835 293 I N 4.774 125.295 120.570 -0.082 0.000 2.312 293 I HA 0.256 4.425 4.170 -0.002 0.000 0.291 293 I C 0.837 176.913 176.117 -0.069 0.000 1.031 293 I CA -0.626 60.640 61.300 -0.058 0.000 1.293 293 I CB 0.372 38.342 38.000 -0.051 0.000 1.403 293 I HN 0.254 nan 8.210 nan 0.000 0.484 294 L N 7.757 128.952 121.223 -0.047 0.000 2.360 294 L HA 0.466 4.805 4.340 -0.002 0.000 0.271 294 L C -2.004 174.804 176.870 -0.104 0.000 1.057 294 L CA -1.787 53.009 54.840 -0.072 0.000 0.803 294 L CB 0.658 42.731 42.059 0.024 0.000 1.207 294 L HN 0.328 nan 8.230 nan 0.000 0.445 295 P HA 0.134 nan 4.420 nan 0.000 0.271 295 P C -2.478 174.788 177.300 -0.057 0.000 1.216 295 P CA -0.819 62.176 63.100 -0.175 0.000 0.776 295 P CB -0.048 31.449 31.700 -0.339 0.000 0.881 296 P HA 0.098 nan 4.420 nan 0.000 0.280 296 P C -0.622 176.694 177.300 0.028 0.000 1.244 296 P CA -0.123 62.983 63.100 0.010 0.000 0.784 296 P CB 0.772 32.475 31.700 0.005 0.000 0.913 297 S N 2.612 118.339 115.700 0.045 0.000 2.572 297 S HA 0.154 4.624 4.470 -0.002 0.000 0.279 297 S C 0.747 175.370 174.600 0.037 0.000 1.341 297 S CA -0.445 57.787 58.200 0.052 0.000 1.043 297 S CB 0.005 63.240 63.200 0.058 0.000 0.887 297 S HN 0.595 nan 8.310 nan 0.000 0.516 298 N N 1.509 120.230 118.700 0.034 0.000 2.906 298 N HA 0.233 4.972 4.740 -0.002 0.000 0.327 298 N C -0.022 175.502 175.510 0.024 0.000 1.344 298 N CA -0.937 52.129 53.050 0.026 0.000 0.823 298 N CB 0.375 38.875 38.487 0.022 0.000 1.351 298 N HN 0.534 nan 8.380 nan 0.000 0.604 299 N N -0.592 118.120 118.700 0.020 0.000 2.443 299 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 299 N C -0.238 175.282 175.510 0.016 0.000 1.037 299 N CA 0.746 53.807 53.050 0.018 0.000 0.896 299 N CB 0.005 38.500 38.487 0.014 0.000 0.959 299 N HN 0.436 nan 8.380 nan 0.000 0.442 300 D N -0.112 120.297 120.400 0.016 0.000 2.339 300 D HA 0.022 4.661 4.640 -0.002 0.000 0.217 300 D C -0.062 176.246 176.300 0.014 0.000 1.050 300 D CA 0.514 54.521 54.000 0.012 0.000 0.856 300 D CB 0.225 41.030 40.800 0.009 0.000 0.922 300 D HN 0.029 nan 8.370 nan 0.000 0.518 301 T N 3.891 118.458 114.554 0.021 0.000 2.761 301 T HA 0.226 4.575 4.350 -0.002 0.000 0.296 301 T C -2.299 172.415 174.700 0.024 0.000 0.934 301 T CA -1.265 60.850 62.100 0.025 0.000 1.091 301 T CB 1.461 70.352 68.868 0.038 0.000 0.896 301 T HN 0.018 nan 8.240 nan 0.000 0.515 302 P HA 0.059 nan 4.420 nan 0.000 0.262 302 P C 0.011 177.328 177.300 0.027 0.000 1.199 302 P CA -0.196 62.915 63.100 0.018 0.000 0.763 302 P CB 0.570 32.277 31.700 0.011 0.000 0.790 303 R N 1.891 122.410 120.500 0.030 0.000 2.698 303 R HA 0.160 4.499 4.340 -0.002 0.000 0.266 303 R C 0.802 177.128 176.300 0.044 0.000 1.026 303 R CA -0.067 56.057 56.100 0.039 0.000 1.102 303 R CB -0.031 30.292 30.300 0.039 0.000 0.978 303 R HN 0.476 nan 8.270 nan 0.000 0.436 304 S N 1.631 117.363 115.700 0.053 0.000 2.585 304 S HA 0.030 4.499 4.470 -0.002 0.000 0.273 304 S C 0.087 174.722 174.600 0.060 0.000 1.339 304 S CA -0.340 57.895 58.200 0.059 0.000 1.028 304 S CB 0.837 64.078 63.200 0.068 0.000 0.906 304 S HN 0.455 nan 8.310 nan 0.000 0.528 305 Q N 1.736 121.575 119.800 0.066 0.000 2.907 305 Q HA 0.217 4.556 4.340 -0.002 0.000 0.262 305 Q C -1.847 174.203 176.000 0.084 0.000 0.997 305 Q CA -1.606 54.242 55.803 0.076 0.000 0.797 305 Q CB 1.332 30.112 28.738 0.070 0.000 1.228 305 Q HN 0.460 nan 8.270 nan 0.000 0.466 306 P HA -0.108 nan 4.420 nan 0.000 0.221 306 P C 0.235 177.177 177.300 -0.598 0.000 1.155 306 P CA 1.159 64.029 63.100 -0.382 0.000 0.812 306 P CB 0.348 31.661 31.700 -0.645 0.000 0.801 307 Y N -1.270 119.039 120.300 0.015 0.000 2.444 307 Y HA 0.298 4.847 4.550 -0.002 0.000 0.252 307 Y C 1.440 177.363 175.900 0.039 0.000 1.091 307 Y CA -0.394 57.707 58.100 0.002 0.000 1.276 307 Y CB 0.093 38.541 38.460 -0.020 0.000 1.170 307 Y HN -0.097 nan 8.280 nan 0.000 0.517 308 E N 0.000 120.304 120.200 0.173 0.000 2.725 308 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 308 E CA 0.000 56.479 56.400 0.131 0.000 0.976 308 E CB 0.000 29.761 29.700 0.102 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440