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 3gzj_1_D DATA FIRST_RESID 10 DATA SEQUENCE QKHFVLVHGG CLGAWIWYKL KPLLESAGHK VTAVDLSAAG INPRRLDEIH DATA SEQUENCE TFRDYSEPLM EVMASIPPDE KVVLLGHSFG GMSLGLAMET YPEKISVAVF DATA SEQUENCE MSAMMPDPNH SLTYPFEKYN EKCPADMMLD SQFSTYGNPE NPGMSMILGP DATA SEQUENCE QFMALKMFQN CSVEDLELAK MLTRPGSLFF QDLAKAKKFS TERYGSVKRA DATA SEQUENCE YIFCNEDKSF PVEFQKWFVE SVGADKVKEI KEADAMGMLS QPREVCKCLL DATA SEQUENCE DISD 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.111 176.000 0.185 0.000 1.003 10 Q CA 0.000 55.922 55.803 0.199 0.000 1.022 10 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 11 K N 2.311 122.864 120.400 0.256 0.000 2.154 11 K HA 0.253 4.573 4.320 -0.001 0.000 0.264 11 K C -0.354 176.179 176.600 -0.111 0.000 1.008 11 K CA -0.534 55.660 56.287 -0.154 0.000 0.937 11 K CB 1.080 33.219 32.500 -0.602 0.000 1.002 11 K HN 0.573 nan 8.250 nan 0.000 0.469 12 H N 1.740 120.602 119.070 -0.346 0.000 2.504 12 H HA 0.268 4.824 4.556 -0.001 0.000 0.322 12 H C -1.197 173.883 175.328 -0.413 0.000 1.055 12 H CA -0.707 55.200 56.048 -0.236 0.000 1.231 12 H CB 0.390 30.063 29.762 -0.149 0.000 1.417 12 H HN 0.295 nan 8.280 nan 0.000 0.472 13 F N 4.861 124.819 119.950 0.012 0.000 2.404 13 F HA 0.237 4.764 4.527 -0.001 0.000 0.354 13 F C -0.281 175.347 175.800 -0.286 0.000 1.122 13 F CA -0.759 57.122 58.000 -0.199 0.000 1.080 13 F CB 1.530 40.423 39.000 -0.177 0.000 1.131 13 F HN 0.239 nan 8.300 nan 0.000 0.471 14 V N 5.687 125.448 119.914 -0.255 0.000 2.347 14 V HA 0.351 4.470 4.120 -0.001 0.000 0.280 14 V C -0.115 175.788 176.094 -0.319 0.000 1.021 14 V CA -0.700 61.428 62.300 -0.287 0.000 0.847 14 V CB 1.311 32.930 31.823 -0.339 0.000 0.990 14 V HN 0.535 nan 8.190 nan 0.000 0.444 15 L N 5.866 126.843 121.223 -0.410 0.000 2.287 15 L HA 0.619 4.959 4.340 -0.001 0.000 0.287 15 L C -0.671 175.915 176.870 -0.472 0.000 1.022 15 L CA -0.664 53.714 54.840 -0.770 0.000 0.814 15 L CB 1.816 43.022 42.059 -1.422 0.000 1.217 15 L HN 0.364 nan 8.230 nan 0.000 0.420 16 V N 2.101 121.882 119.914 -0.221 0.000 2.378 16 V HA 0.237 4.356 4.120 -0.001 0.000 0.288 16 V C -0.136 176.197 176.094 0.399 0.000 1.016 16 V CA -0.894 61.430 62.300 0.041 0.000 0.840 16 V CB 1.006 32.770 31.823 -0.098 0.000 0.994 16 V HN 0.805 nan 8.190 nan 0.000 0.431 17 H N 2.441 121.839 119.070 0.546 0.000 2.679 17 H HA 0.673 5.229 4.556 -0.001 0.000 0.369 17 H C 0.636 176.163 175.328 0.331 0.000 1.178 17 H CA 0.253 56.600 56.048 0.498 0.000 1.419 17 H CB 0.659 30.561 29.762 0.233 0.000 1.458 17 H HN 0.680 nan 8.280 nan 0.000 0.605 18 G N -0.090 108.892 108.800 0.304 0.000 2.525 18 G HA2 0.435 4.395 3.960 -0.001 0.000 0.287 18 G HA3 0.435 4.395 3.960 -0.001 0.000 0.287 18 G C 0.181 175.349 174.900 0.447 0.000 1.350 18 G CA -0.697 44.483 45.100 0.133 0.000 1.039 18 G HN 0.907 nan 8.290 nan 0.000 0.513 19 G N -2.755 106.288 108.800 0.404 0.000 2.491 19 G HA2 0.372 4.332 3.960 -0.001 0.000 0.242 19 G HA3 0.372 4.332 3.960 -0.001 0.000 0.242 19 G C 0.789 175.852 174.900 0.270 0.000 1.266 19 G CA 0.583 45.892 45.100 0.349 0.000 0.844 19 G HN 1.408 nan 8.290 nan 0.000 0.571 20 C N -0.001 119.448 119.300 0.248 0.000 4.320 20 C HA -0.153 4.306 4.460 -0.001 0.000 0.281 20 C C 1.127 176.272 174.990 0.258 0.000 1.432 20 C CA 0.613 59.758 59.018 0.211 0.000 1.884 20 C CB -2.962 24.876 27.740 0.162 0.000 1.378 20 C HN 0.636 nan 8.230 nan 0.000 0.771 21 L N -0.754 120.608 121.223 0.232 0.000 2.422 21 L HA 0.922 5.262 4.340 -0.001 0.000 0.263 21 L C 0.849 177.567 176.870 -0.254 0.000 1.110 21 L CA 0.055 54.931 54.840 0.059 0.000 1.065 21 L CB 0.850 42.868 42.059 -0.068 0.000 1.701 21 L HN 0.339 nan 8.230 nan 0.000 0.548 22 G N -1.915 106.411 108.800 -0.789 0.000 2.649 22 G HA2 0.476 4.436 3.960 -0.001 0.000 0.290 22 G HA3 0.476 4.436 3.960 -0.001 0.000 0.290 22 G C 0.056 174.550 174.900 -0.676 0.000 1.426 22 G CA 0.027 44.647 45.100 -0.800 0.000 0.794 22 G HN 0.653 nan 8.290 nan 0.000 0.483 23 A N 0.086 122.855 122.820 -0.084 0.000 2.009 23 A HA -0.123 4.197 4.320 -0.001 0.000 0.222 23 A C 1.998 179.688 177.584 0.175 0.000 1.175 23 A CA 2.423 54.612 52.037 0.253 0.000 0.651 23 A CB -1.130 18.039 19.000 0.282 0.000 0.815 23 A HN 1.252 nan 8.150 nan 0.000 0.459 24 W N 0.879 122.245 121.300 0.111 0.000 2.389 24 W HA -0.150 4.510 4.660 -0.000 0.000 0.267 24 W C 1.440 178.040 176.519 0.135 0.000 1.219 24 W CA 1.059 58.467 57.345 0.105 0.000 1.189 24 W CB -1.044 28.428 29.460 0.020 0.000 1.129 24 W HN 0.579 nan 8.180 nan 0.000 0.581 25 I N -2.647 117.551 120.570 -0.621 0.000 2.761 25 I HA 0.038 4.208 4.170 -0.001 0.000 0.261 25 I C 1.313 177.121 176.117 -0.514 0.000 1.198 25 I CA 0.773 61.636 61.300 -0.727 0.000 1.482 25 I CB -0.873 36.383 38.000 -1.240 0.000 1.100 25 I HN -0.161 nan 8.210 nan 0.000 0.445 26 W N 1.018 122.297 121.300 -0.035 0.000 3.447 26 W HA 0.178 4.838 4.660 -0.001 0.000 0.348 26 W C 1.830 178.366 176.519 0.029 0.000 1.220 26 W CA -0.685 56.638 57.345 -0.037 0.000 1.809 26 W CB -0.753 28.690 29.460 -0.028 0.000 1.040 26 W HN 0.316 nan 8.180 nan 0.000 0.735 27 Y N -0.110 120.299 120.300 0.182 0.000 2.421 27 Y HA 0.054 4.603 4.550 -0.001 0.000 0.292 27 Y C 1.817 177.787 175.900 0.117 0.000 1.136 27 Y CA 1.106 59.301 58.100 0.159 0.000 1.255 27 Y CB -0.454 38.102 38.460 0.160 0.000 0.991 27 Y HN -0.096 nan 8.280 nan 0.000 0.552 28 K N -0.296 119.772 120.400 -0.553 0.000 2.284 28 K HA 0.070 4.390 4.320 -0.001 0.000 0.198 28 K C 1.646 178.155 176.600 -0.152 0.000 1.048 28 K CA 0.712 56.732 56.287 -0.445 0.000 0.987 28 K CB 0.061 32.221 32.500 -0.567 0.000 0.800 28 K HN 0.319 nan 8.250 nan 0.000 0.486 29 L N 1.640 122.831 121.223 -0.053 0.000 2.168 29 L HA 0.004 4.343 4.340 -0.001 0.000 0.203 29 L C 2.159 179.026 176.870 -0.006 0.000 1.078 29 L CA 1.635 56.476 54.840 0.002 0.000 0.780 29 L CB -0.275 41.847 42.059 0.105 0.000 0.939 29 L HN -0.097 nan 8.230 nan 0.000 0.451 30 K N 0.326 120.760 120.400 0.056 0.000 2.034 30 K HA -0.171 4.149 4.320 -0.001 0.000 0.214 30 K C -0.670 175.946 176.600 0.025 0.000 1.051 30 K CA 2.329 58.641 56.287 0.042 0.000 0.931 30 K CB -1.211 31.356 32.500 0.112 0.000 0.715 30 K HN 0.314 nan 8.250 nan 0.000 0.446 31 P HA -0.178 nan 4.420 nan 0.000 0.216 31 P C 1.405 178.706 177.300 0.003 0.000 1.150 31 P CA 1.367 64.483 63.100 0.027 0.000 0.837 31 P CB -0.036 31.687 31.700 0.038 0.000 0.786 32 L N -1.161 120.052 121.223 -0.017 0.000 2.056 32 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 32 L C 2.812 179.660 176.870 -0.035 0.000 1.078 32 L CA 1.184 56.006 54.840 -0.030 0.000 0.749 32 L CB -0.792 41.238 42.059 -0.048 0.000 0.901 32 L HN -0.096 nan 8.230 nan 0.000 0.433 33 L N -0.739 120.444 121.223 -0.068 0.000 2.109 33 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 33 L C 2.399 179.298 176.870 0.049 0.000 1.086 33 L CA 1.093 55.889 54.840 -0.073 0.000 0.760 33 L CB -0.390 41.512 42.059 -0.263 0.000 0.910 33 L HN 0.256 nan 8.230 nan 0.000 0.437 34 E N -0.382 119.836 120.200 0.029 0.000 2.150 34 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 34 E C 2.219 178.820 176.600 0.001 0.000 0.985 34 E CA 1.119 57.539 56.400 0.033 0.000 0.814 34 E CB 0.053 29.771 29.700 0.030 0.000 0.752 34 E HN 0.288 nan 8.360 nan 0.000 0.466 35 S N 0.071 115.769 115.700 -0.002 0.000 2.481 35 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 35 S C 1.661 176.243 174.600 -0.031 0.000 0.996 35 S CA 0.698 58.890 58.200 -0.014 0.000 0.942 35 S CB 0.179 63.375 63.200 -0.007 0.000 0.768 35 S HN 0.315 nan 8.310 nan 0.000 0.520 36 A N 0.081 122.884 122.820 -0.030 0.000 2.308 36 A HA 0.557 4.877 4.320 -0.001 0.000 0.217 36 A C 1.411 178.815 177.584 -0.301 0.000 1.216 36 A CA 0.528 52.529 52.037 -0.061 0.000 0.864 36 A CB -0.319 18.731 19.000 0.083 0.000 0.902 36 A HN 0.738 nan 8.150 nan 0.000 0.499 37 G N -0.725 107.911 108.800 -0.273 0.000 2.134 37 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.209 37 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.209 37 G C -0.145 174.527 174.900 -0.379 0.000 0.993 37 G CA 0.061 44.970 45.100 -0.318 0.000 0.669 37 G HN 0.639 nan 8.290 nan 0.000 0.519 38 H N -0.305 118.814 119.070 0.082 0.000 2.616 38 H HA 0.560 5.116 4.556 -0.001 0.000 0.353 38 H C 0.242 175.642 175.328 0.120 0.000 1.170 38 H CA -0.351 55.785 56.048 0.148 0.000 1.212 38 H CB 1.798 31.773 29.762 0.355 0.000 1.653 38 H HN 0.315 nan 8.280 nan 0.000 0.537 39 K N 1.087 121.633 120.400 0.243 0.000 2.144 39 K HA 0.468 4.788 4.320 -0.001 0.000 0.270 39 K C -1.192 175.570 176.600 0.271 0.000 1.005 39 K CA -0.465 55.891 56.287 0.115 0.000 0.932 39 K CB 0.743 33.178 32.500 -0.109 0.000 1.021 39 K HN 0.260 nan 8.250 nan 0.000 0.462 40 V N 2.626 122.653 119.914 0.188 0.000 2.733 40 V HA 0.294 4.413 4.120 -0.001 0.000 0.306 40 V C -1.181 175.010 176.094 0.161 0.000 1.084 40 V CA -0.831 61.597 62.300 0.214 0.000 0.905 40 V CB 2.293 34.179 31.823 0.105 0.000 1.010 40 V HN 0.928 nan 8.190 nan 0.000 0.424 41 T N 3.912 118.565 114.554 0.166 0.000 2.833 41 T HA 0.689 5.039 4.350 -0.001 0.000 0.297 41 T C -0.145 174.550 174.700 -0.007 0.000 1.015 41 T CA -0.277 61.889 62.100 0.110 0.000 0.963 41 T CB 1.468 70.450 68.868 0.190 0.000 0.955 41 T HN 0.918 nan 8.240 nan 0.000 0.449 42 A N 3.320 126.150 122.820 0.016 0.000 2.258 42 A HA 0.753 5.072 4.320 -0.001 0.000 0.316 42 A C -0.090 177.560 177.584 0.110 0.000 1.279 42 A CA -0.656 51.388 52.037 0.013 0.000 0.876 42 A CB 0.750 19.814 19.000 0.107 0.000 1.170 42 A HN 0.682 nan 8.150 nan 0.000 0.520 43 V N 2.680 122.659 119.914 0.108 0.000 2.612 43 V HA 0.377 4.497 4.120 -0.001 0.000 0.301 43 V C -0.850 175.391 176.094 0.245 0.000 1.046 43 V CA -0.673 61.697 62.300 0.116 0.000 0.946 43 V CB 1.752 33.583 31.823 0.014 0.000 1.003 43 V HN 0.874 nan 8.190 nan 0.000 0.459 44 D N 5.298 125.822 120.400 0.207 0.000 2.274 44 D HA 0.386 5.026 4.640 -0.001 0.000 0.239 44 D C 0.051 176.482 176.300 0.218 0.000 1.104 44 D CA 0.087 54.260 54.000 0.288 0.000 0.840 44 D CB 1.495 42.404 40.800 0.181 0.000 1.100 44 D HN 0.374 nan 8.370 nan 0.000 0.477 45 L N 0.874 122.286 121.223 0.314 0.000 2.475 45 L HA 0.182 4.522 4.340 -0.001 0.000 0.253 45 L C 1.083 177.955 176.870 0.003 0.000 1.198 45 L CA -0.491 54.276 54.840 -0.121 0.000 0.814 45 L CB 0.376 42.048 42.059 -0.644 0.000 1.134 45 L HN 0.203 nan 8.230 nan 0.000 0.478 46 S N 0.641 116.292 115.700 -0.081 0.000 2.560 46 S HA 0.167 4.636 4.470 -0.001 0.000 0.284 46 S C 0.864 175.636 174.600 0.286 0.000 1.327 46 S CA 0.194 58.465 58.200 0.118 0.000 1.055 46 S CB 0.871 64.142 63.200 0.118 0.000 0.868 46 S HN 0.855 nan 8.310 nan 0.000 0.506 47 A N 0.359 123.300 122.820 0.203 0.000 2.798 47 A HA -0.059 4.260 4.320 -0.001 0.000 0.282 47 A C 0.486 178.206 177.584 0.226 0.000 1.464 47 A CA 0.963 53.112 52.037 0.186 0.000 0.844 47 A CB -2.012 17.086 19.000 0.164 0.000 1.006 47 A HN 1.500 nan 8.150 nan 0.000 0.577 48 A N -1.921 121.052 122.820 0.254 0.000 2.374 48 A HA 0.928 5.247 4.320 -0.001 0.000 0.317 48 A C 1.535 179.215 177.584 0.161 0.000 1.094 48 A CA 0.945 53.121 52.037 0.231 0.000 0.765 48 A CB 0.725 19.928 19.000 0.339 0.000 1.268 48 A HN 2.528 nan 8.150 nan 0.000 0.438 49 G N 0.446 109.349 108.800 0.171 0.000 2.561 49 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.289 49 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.289 49 G C 0.706 175.687 174.900 0.136 0.000 1.169 49 G CA 1.151 46.386 45.100 0.225 0.000 0.980 49 G HN 2.042 nan 8.290 nan 0.000 0.550 50 I N -0.112 120.531 120.570 0.122 0.000 3.891 50 I HA 0.370 4.540 4.170 -0.001 0.000 0.331 50 I C 0.689 176.852 176.117 0.076 0.000 1.406 50 I CA -0.114 61.232 61.300 0.077 0.000 1.139 50 I CB -0.009 38.026 38.000 0.059 0.000 1.056 50 I HN 0.414 nan 8.210 nan 0.000 0.399 51 N N 4.123 122.880 118.700 0.095 0.000 2.412 51 N HA 0.034 4.773 4.740 -0.001 0.000 0.254 51 N C -1.495 174.056 175.510 0.070 0.000 1.232 51 N CA -0.642 52.459 53.050 0.084 0.000 0.880 51 N CB 1.139 39.688 38.487 0.103 0.000 1.076 51 N HN 0.106 nan 8.380 nan 0.000 0.458 52 P HA 0.130 nan 4.420 nan 0.000 0.255 52 P C 0.007 177.335 177.300 0.046 0.000 1.248 52 P CA 0.176 63.303 63.100 0.045 0.000 0.807 52 P CB 0.371 32.093 31.700 0.036 0.000 1.150 53 R N 1.207 121.740 120.500 0.056 0.000 2.594 53 R HA 0.291 4.630 4.340 -0.001 0.000 0.272 53 R C 0.827 177.161 176.300 0.057 0.000 1.074 53 R CA -0.083 56.052 56.100 0.057 0.000 1.105 53 R CB 0.536 30.877 30.300 0.069 0.000 1.008 53 R HN 0.198 nan 8.270 nan 0.000 0.472 54 R N 1.192 121.717 120.500 0.041 0.000 2.674 54 R HA 0.185 4.524 4.340 -0.001 0.000 0.266 54 R C 1.410 177.718 176.300 0.013 0.000 1.016 54 R CA -0.818 55.297 56.100 0.025 0.000 1.062 54 R CB 0.700 31.008 30.300 0.013 0.000 1.142 54 R HN 0.303 nan 8.270 nan 0.000 0.517 55 L N 1.781 122.984 121.223 -0.034 0.000 2.046 55 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 55 L C 1.329 178.125 176.870 -0.124 0.000 1.077 55 L CA 2.113 56.892 54.840 -0.102 0.000 0.747 55 L CB -0.417 41.486 42.059 -0.259 0.000 0.896 55 L HN 0.744 nan 8.230 nan 0.000 0.432 56 D N -0.736 119.611 120.400 -0.088 0.000 2.378 56 D HA -0.227 4.413 4.640 -0.001 0.000 0.222 56 D C 1.482 177.811 176.300 0.049 0.000 0.980 56 D CA 1.086 55.149 54.000 0.104 0.000 0.907 56 D CB -0.585 40.324 40.800 0.181 0.000 0.899 56 D HN 0.762 nan 8.370 nan 0.000 0.527 57 E N 0.223 120.403 120.200 -0.034 0.000 2.474 57 E HA 0.100 4.450 4.350 -0.001 0.000 0.195 57 E C 0.034 176.526 176.600 -0.179 0.000 1.039 57 E CA -0.316 56.032 56.400 -0.087 0.000 0.881 57 E CB 0.022 29.738 29.700 0.026 0.000 0.970 57 E HN 0.236 nan 8.360 nan 0.000 0.486 58 I N 1.843 122.323 120.570 -0.150 0.000 2.371 58 I HA 0.189 4.359 4.170 -0.001 0.000 0.282 58 I C -0.124 176.076 176.117 0.138 0.000 1.031 58 I CA -0.557 60.759 61.300 0.027 0.000 1.180 58 I CB 0.919 39.055 38.000 0.226 0.000 1.336 58 I HN 0.073 nan 8.210 nan 0.000 0.467 59 H N 1.596 120.887 119.070 0.368 0.000 2.639 59 H HA 0.131 4.686 4.556 -0.001 0.000 0.267 59 H C 0.648 176.203 175.328 0.378 0.000 0.958 59 H CA 0.182 56.444 56.048 0.356 0.000 1.221 59 H CB 0.494 30.346 29.762 0.150 0.000 1.446 59 H HN 0.516 nan 8.280 nan 0.000 0.512 60 T N -3.049 111.658 114.554 0.255 0.000 2.912 60 T HA 0.129 4.478 4.350 -0.001 0.000 0.288 60 T C 0.623 175.126 174.700 -0.330 0.000 1.030 60 T CA -0.864 61.282 62.100 0.078 0.000 1.020 60 T CB 1.592 70.511 68.868 0.084 0.000 1.056 60 T HN 0.108 nan 8.240 nan 0.000 0.480 61 F N 1.483 121.152 119.950 -0.469 0.000 2.234 61 F HA 0.098 4.625 4.527 -0.001 0.000 0.299 61 F C 2.513 178.199 175.800 -0.189 0.000 1.087 61 F CA 0.928 58.609 58.000 -0.532 0.000 1.340 61 F CB -0.124 38.776 39.000 -0.167 0.000 1.031 61 F HN 0.554 nan 8.300 nan 0.000 0.500 62 R N 0.224 120.717 120.500 -0.010 0.000 2.083 62 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 62 R C 1.849 178.067 176.300 -0.137 0.000 1.137 62 R CA 1.760 57.826 56.100 -0.056 0.000 0.951 62 R CB -0.606 29.721 30.300 0.044 0.000 0.851 62 R HN 0.267 nan 8.270 nan 0.000 0.434 63 D N -0.280 120.060 120.400 -0.100 0.000 2.097 63 D HA -0.197 4.443 4.640 -0.001 0.000 0.195 63 D C 1.602 177.843 176.300 -0.099 0.000 0.989 63 D CA 1.094 55.057 54.000 -0.061 0.000 0.827 63 D CB -0.400 40.403 40.800 0.006 0.000 0.966 63 D HN 0.162 nan 8.370 nan 0.000 0.456 64 Y N 1.955 122.034 120.300 -0.367 0.000 2.053 64 Y HA -0.248 4.301 4.550 -0.001 0.000 0.277 64 Y C 2.229 177.926 175.900 -0.337 0.000 1.159 64 Y CA 1.875 59.767 58.100 -0.346 0.000 1.125 64 Y CB -0.512 37.605 38.460 -0.572 0.000 0.969 64 Y HN -0.119 nan 8.280 nan 0.000 0.492 65 S N 0.082 115.378 115.700 -0.674 0.000 2.603 65 S HA -0.090 4.380 4.470 -0.001 0.000 0.229 65 S C 1.602 176.002 174.600 -0.333 0.000 0.972 65 S CA 0.713 58.537 58.200 -0.626 0.000 0.935 65 S CB -0.282 62.540 63.200 -0.630 0.000 0.769 65 S HN 0.464 nan 8.310 nan 0.000 0.536 66 E N 2.685 122.741 120.200 -0.240 0.000 2.114 66 E HA -0.140 4.210 4.350 -0.001 0.000 0.199 66 E C -1.005 175.536 176.600 -0.099 0.000 1.008 66 E CA 1.791 58.118 56.400 -0.121 0.000 0.810 66 E CB -1.248 28.410 29.700 -0.071 0.000 0.739 66 E HN 0.342 nan 8.360 nan 0.000 0.456 67 P HA -0.121 nan 4.420 nan 0.000 0.217 67 P C 1.458 178.703 177.300 -0.090 0.000 1.150 67 P CA 0.955 64.007 63.100 -0.080 0.000 0.832 67 P CB -0.104 31.557 31.700 -0.066 0.000 0.787 68 L N -1.300 119.843 121.223 -0.133 0.000 2.017 68 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 68 L C 2.075 178.889 176.870 -0.093 0.000 1.073 68 L CA 2.166 56.931 54.840 -0.125 0.000 0.745 68 L CB -1.362 40.603 42.059 -0.156 0.000 0.894 68 L HN -0.110 nan 8.230 nan 0.000 0.432 69 M N -0.594 118.975 119.600 -0.051 0.000 2.108 69 M HA -0.209 4.271 4.480 -0.001 0.000 0.261 69 M C 2.164 178.443 176.300 -0.036 0.000 1.066 69 M CA 1.568 56.889 55.300 0.035 0.000 1.107 69 M CB -1.330 31.323 32.600 0.087 0.000 1.356 69 M HN 0.388 nan 8.290 nan 0.000 0.406 70 E N -0.097 120.076 120.200 -0.046 0.000 2.085 70 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 70 E C 2.165 178.705 176.600 -0.100 0.000 0.994 70 E CA 1.411 57.777 56.400 -0.057 0.000 0.801 70 E CB -0.176 29.502 29.700 -0.037 0.000 0.743 70 E HN 0.283 nan 8.360 nan 0.000 0.453 71 V N 1.241 121.091 119.914 -0.107 0.000 2.307 71 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 71 V C 2.310 178.282 176.094 -0.203 0.000 1.045 71 V CA 1.401 63.630 62.300 -0.117 0.000 1.024 71 V CB -0.370 31.395 31.823 -0.096 0.000 0.651 71 V HN 0.312 nan 8.190 nan 0.000 0.449 72 M N 0.274 119.696 119.600 -0.296 0.000 2.082 72 M HA -0.180 4.299 4.480 -0.001 0.000 0.258 72 M C 2.408 178.235 176.300 -0.789 0.000 1.069 72 M CA 2.414 57.375 55.300 -0.565 0.000 1.102 72 M CB -1.728 30.451 32.600 -0.702 0.000 1.336 72 M HN 0.400 nan 8.290 nan 0.000 0.404 73 A N 0.090 122.505 122.820 -0.675 0.000 2.019 73 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 73 A C 2.310 179.762 177.584 -0.220 0.000 1.164 73 A CA 2.068 53.852 52.037 -0.421 0.000 0.644 73 A CB -0.830 18.102 19.000 -0.113 0.000 0.805 73 A HN 0.633 nan 8.150 nan 0.000 0.449 74 S N -0.681 114.911 115.700 -0.179 0.000 2.593 74 S HA 0.185 4.655 4.470 -0.001 0.000 0.217 74 S C 0.500 175.043 174.600 -0.095 0.000 0.966 74 S CA -0.403 57.735 58.200 -0.103 0.000 0.914 74 S CB -0.432 62.726 63.200 -0.071 0.000 0.776 74 S HN 0.224 nan 8.310 nan 0.000 0.523 75 I N 3.456 123.943 120.570 -0.138 0.000 2.533 75 I HA 0.314 4.484 4.170 -0.001 0.000 0.284 75 I C -2.325 173.748 176.117 -0.073 0.000 1.109 75 I CA -2.811 58.430 61.300 -0.098 0.000 1.412 75 I CB -0.537 37.382 38.000 -0.136 0.000 1.396 75 I HN 0.041 nan 8.210 nan 0.000 0.543 76 P HA 0.042 nan 4.420 nan 0.000 0.264 76 P C -1.771 175.509 177.300 -0.035 0.000 1.183 76 P CA -0.734 62.345 63.100 -0.036 0.000 0.763 76 P CB -0.067 31.615 31.700 -0.029 0.000 0.807 77 P HA -0.150 nan 4.420 nan 0.000 0.231 77 P C 0.528 177.816 177.300 -0.019 0.000 1.158 77 P CA 1.174 64.263 63.100 -0.018 0.000 0.763 77 P CB 0.274 31.969 31.700 -0.008 0.000 0.805 78 D N -0.453 119.933 120.400 -0.023 0.000 2.349 78 D HA 0.111 4.751 4.640 -0.001 0.000 0.214 78 D C 0.303 176.586 176.300 -0.029 0.000 1.063 78 D CA 0.258 54.244 54.000 -0.023 0.000 0.847 78 D CB 0.511 41.298 40.800 -0.020 0.000 0.933 78 D HN 0.239 nan 8.370 nan 0.000 0.513 79 E N -0.436 119.743 120.200 -0.034 0.000 2.392 79 E HA 0.436 4.786 4.350 -0.001 0.000 0.269 79 E C -0.546 176.020 176.600 -0.056 0.000 0.924 79 E CA -0.769 55.607 56.400 -0.040 0.000 0.784 79 E CB 2.392 32.075 29.700 -0.028 0.000 1.292 79 E HN -0.190 nan 8.360 nan 0.000 0.447 80 K N 0.241 120.597 120.400 -0.073 0.000 2.395 80 K HA 0.637 4.956 4.320 -0.001 0.000 0.245 80 K C -1.056 175.449 176.600 -0.158 0.000 1.017 80 K CA -0.933 55.288 56.287 -0.110 0.000 0.852 80 K CB 2.196 34.629 32.500 -0.113 0.000 1.311 80 K HN 0.319 nan 8.250 nan 0.000 0.452 81 V N -2.129 117.650 119.914 -0.226 0.000 2.914 81 V HA 0.610 4.730 4.120 -0.001 0.000 0.314 81 V C -0.670 175.211 176.094 -0.354 0.000 1.084 81 V CA -0.889 61.200 62.300 -0.351 0.000 0.963 81 V CB 1.873 33.428 31.823 -0.446 0.000 1.025 81 V HN 0.421 nan 8.190 nan 0.000 0.432 82 V N 4.451 124.087 119.914 -0.464 0.000 2.394 82 V HA 0.462 4.582 4.120 -0.001 0.000 0.282 82 V C 0.087 176.002 176.094 -0.299 0.000 1.031 82 V CA -0.384 61.679 62.300 -0.395 0.000 0.881 82 V CB 1.188 32.667 31.823 -0.573 0.000 0.982 82 V HN 0.777 nan 8.190 nan 0.000 0.451 83 L N 5.541 126.608 121.223 -0.261 0.000 2.325 83 L HA 0.640 4.980 4.340 -0.001 0.000 0.279 83 L C -0.659 176.045 176.870 -0.277 0.000 1.054 83 L CA -0.624 54.050 54.840 -0.276 0.000 0.804 83 L CB 1.624 43.504 42.059 -0.299 0.000 1.200 83 L HN 0.461 nan 8.230 nan 0.000 0.436 84 L N 2.109 123.154 121.223 -0.297 0.000 2.476 84 L HA 0.816 5.156 4.340 -0.001 0.000 0.269 84 L C -0.496 176.226 176.870 -0.246 0.000 0.965 84 L CA 0.145 54.811 54.840 -0.289 0.000 0.845 84 L CB 1.886 43.772 42.059 -0.289 0.000 1.259 84 L HN 0.540 nan 8.230 nan 0.000 0.403 85 G N 2.083 110.775 108.800 -0.180 0.000 2.563 85 G HA2 0.632 4.591 3.960 -0.001 0.000 0.302 85 G HA3 0.632 4.591 3.960 -0.001 0.000 0.302 85 G C -1.856 173.149 174.900 0.174 0.000 1.301 85 G CA -0.492 44.616 45.100 0.014 0.000 0.965 85 G HN 1.021 nan 8.290 nan 0.000 0.480 86 H N -0.657 118.524 119.070 0.187 0.000 2.821 86 H HA 0.772 5.328 4.556 -0.001 0.000 0.373 86 H C 0.804 176.271 175.328 0.232 0.000 1.165 86 H CA 0.105 56.262 56.048 0.181 0.000 1.154 86 H CB 1.873 31.729 29.762 0.157 0.000 1.765 86 H HN 0.858 nan 8.280 nan 0.000 0.549 87 S N 0.942 116.644 115.700 0.004 0.000 4.110 87 S HA -0.392 4.078 4.470 -0.001 0.000 0.573 87 S C 1.065 175.764 174.600 0.166 0.000 1.936 87 S CA 1.746 59.980 58.200 0.057 0.000 4.227 87 S CB -1.477 61.655 63.200 -0.112 0.000 0.327 87 S HN 0.795 nan 8.310 nan 0.000 0.532 88 F N 2.929 122.909 119.950 0.049 0.000 2.502 88 F HA 0.253 4.779 4.527 -0.001 0.000 0.298 88 F C 2.068 178.041 175.800 0.289 0.000 1.111 88 F CA 1.571 59.707 58.000 0.227 0.000 1.445 88 F CB -0.958 38.208 39.000 0.276 0.000 1.081 88 F HN 0.427 nan 8.300 nan 0.000 0.558 89 G N 0.050 108.942 108.800 0.153 0.000 2.499 89 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.221 89 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.221 89 G C 1.989 176.931 174.900 0.070 0.000 1.109 89 G CA 0.701 45.843 45.100 0.069 0.000 0.749 89 G HN 0.564 nan 8.290 nan 0.000 0.568 90 G N 0.594 109.494 108.800 0.166 0.000 2.442 90 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.219 90 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.219 90 G C 1.772 176.904 174.900 0.388 0.000 1.141 90 G CA 1.170 46.502 45.100 0.387 0.000 0.763 90 G HN 0.325 nan 8.290 nan 0.000 0.554 91 M N 1.046 120.758 119.600 0.188 0.000 2.236 91 M HA 0.064 4.544 4.480 -0.001 0.000 0.266 91 M C 2.774 179.310 176.300 0.392 0.000 1.070 91 M CA 0.888 56.296 55.300 0.179 0.000 1.137 91 M CB -1.114 31.339 32.600 -0.246 0.000 1.378 91 M HN 0.168 nan 8.290 nan 0.000 0.426 92 S N 1.145 117.064 115.700 0.365 0.000 2.356 92 S HA -0.093 4.376 4.470 -0.001 0.000 0.223 92 S C 1.954 176.618 174.600 0.108 0.000 1.032 92 S CA 0.957 59.287 58.200 0.218 0.000 1.005 92 S CB -0.375 62.806 63.200 -0.031 0.000 0.867 92 S HN 0.231 nan 8.310 nan 0.000 0.449 93 L N 1.871 123.120 121.223 0.044 0.000 2.021 93 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 93 L C 2.619 179.548 176.870 0.098 0.000 1.074 93 L CA 2.014 56.833 54.840 -0.035 0.000 0.760 93 L CB -1.655 40.231 42.059 -0.288 0.000 0.889 93 L HN 0.406 nan 8.230 nan 0.000 0.433 94 G N -0.927 108.058 108.800 0.309 0.000 2.491 94 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.218 94 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.218 94 G C 1.655 176.398 174.900 -0.261 0.000 1.180 94 G CA 1.051 46.334 45.100 0.304 0.000 0.774 94 G HN 0.341 nan 8.290 nan 0.000 0.562 95 L N 1.420 122.687 121.223 0.074 0.000 2.012 95 L HA 0.092 4.432 4.340 -0.001 0.000 0.210 95 L C 3.129 179.974 176.870 -0.042 0.000 1.073 95 L CA 2.261 57.135 54.840 0.057 0.000 0.748 95 L CB -0.792 41.487 42.059 0.367 0.000 0.891 95 L HN 0.262 nan 8.230 nan 0.000 0.431 96 A N -0.807 122.023 122.820 0.016 0.000 1.908 96 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 96 A C 2.254 179.834 177.584 -0.006 0.000 1.181 96 A CA 2.265 54.337 52.037 0.058 0.000 0.627 96 A CB -0.585 18.433 19.000 0.030 0.000 0.818 96 A HN 0.553 nan 8.150 nan 0.000 0.445 97 M N -1.306 118.238 119.600 -0.093 0.000 2.132 97 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 97 M C 2.132 178.340 176.300 -0.153 0.000 1.065 97 M CA 1.859 57.071 55.300 -0.148 0.000 1.122 97 M CB -0.283 32.161 32.600 -0.261 0.000 1.365 97 M HN 0.473 nan 8.290 nan 0.000 0.411 98 E N 0.271 120.326 120.200 -0.242 0.000 2.072 98 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 98 E C 1.718 178.216 176.600 -0.171 0.000 0.985 98 E CA 2.005 58.279 56.400 -0.209 0.000 0.801 98 E CB -0.144 29.328 29.700 -0.379 0.000 0.750 98 E HN 0.400 nan 8.360 nan 0.000 0.452 99 T N -1.091 113.319 114.554 -0.240 0.000 2.852 99 T HA -0.037 4.313 4.350 -0.001 0.000 0.256 99 T C 0.081 174.430 174.700 -0.587 0.000 1.038 99 T CA 1.046 62.871 62.100 -0.459 0.000 1.141 99 T CB -0.209 68.281 68.868 -0.630 0.000 0.869 99 T HN 0.131 nan 8.240 nan 0.000 0.439 100 Y N 1.191 121.451 120.300 -0.066 0.000 2.553 100 Y HA 0.334 4.883 4.550 -0.001 0.000 0.369 100 Y C -1.977 173.873 175.900 -0.082 0.000 0.964 100 Y CA -2.943 55.117 58.100 -0.068 0.000 1.156 100 Y CB 0.645 39.062 38.460 -0.073 0.000 1.218 100 Y HN 0.139 nan 8.280 nan 0.000 0.630 101 P HA -0.197 nan 4.420 nan 0.000 0.217 101 P C 1.257 178.542 177.300 -0.026 0.000 1.150 101 P CA 1.547 64.627 63.100 -0.032 0.000 0.832 101 P CB 0.420 32.093 31.700 -0.045 0.000 0.787 102 E N -0.017 120.181 120.200 -0.003 0.000 2.511 102 E HA -0.106 4.243 4.350 -0.001 0.000 0.196 102 E C 0.945 177.533 176.600 -0.020 0.000 1.066 102 E CA 0.817 57.210 56.400 -0.012 0.000 0.871 102 E CB -0.358 29.341 29.700 -0.001 0.000 0.863 102 E HN 0.081 nan 8.360 nan 0.000 0.520 103 K N 0.518 120.910 120.400 -0.012 0.000 2.358 103 K HA 0.346 4.666 4.320 -0.001 0.000 0.197 103 K C 0.260 176.804 176.600 -0.093 0.000 1.025 103 K CA -0.116 56.142 56.287 -0.050 0.000 1.104 103 K CB 0.565 33.032 32.500 -0.055 0.000 0.855 103 K HN 0.192 nan 8.250 nan 0.000 0.531 104 I N 1.201 121.717 120.570 -0.091 0.000 2.382 104 I HA 0.051 4.221 4.170 -0.001 0.000 0.286 104 I C 1.253 177.295 176.117 -0.125 0.000 1.002 104 I CA -0.266 60.956 61.300 -0.131 0.000 1.135 104 I CB 2.006 39.925 38.000 -0.135 0.000 1.288 104 I HN -0.083 nan 8.210 nan 0.000 0.448 105 S N 4.563 120.175 115.700 -0.146 0.000 2.355 105 S HA 0.002 4.472 4.470 -0.001 0.000 0.222 105 S C 0.634 175.163 174.600 -0.117 0.000 1.031 105 S CA 0.449 58.573 58.200 -0.127 0.000 0.993 105 S CB 0.176 63.288 63.200 -0.147 0.000 0.859 105 S HN 0.454 nan 8.310 nan 0.000 0.453 106 V N 0.136 119.967 119.914 -0.138 0.000 2.924 106 V HA 0.688 4.808 4.120 -0.001 0.000 0.300 106 V C -1.517 174.488 176.094 -0.149 0.000 1.227 106 V CA -0.598 61.632 62.300 -0.117 0.000 0.954 106 V CB 1.639 33.408 31.823 -0.091 0.000 1.055 106 V HN 0.605 nan 8.190 nan 0.000 0.429 107 A N 6.039 128.777 122.820 -0.136 0.000 2.252 107 A HA 0.774 5.093 4.320 -0.001 0.000 0.309 107 A C -0.675 176.773 177.584 -0.227 0.000 1.285 107 A CA -0.412 51.485 52.037 -0.233 0.000 0.900 107 A CB 0.979 19.849 19.000 -0.217 0.000 1.157 107 A HN 1.184 nan 8.150 nan 0.000 0.536 108 V N 2.966 122.676 119.914 -0.340 0.000 2.370 108 V HA 0.401 4.521 4.120 -0.001 0.000 0.279 108 V C -0.845 174.993 176.094 -0.427 0.000 1.029 108 V CA -0.194 61.960 62.300 -0.243 0.000 0.870 108 V CB 0.466 32.191 31.823 -0.162 0.000 0.984 108 V HN 0.684 nan 8.190 nan 0.000 0.451 109 F N 4.839 124.638 119.950 -0.251 0.000 2.361 109 F HA 0.591 5.117 4.527 -0.001 0.000 0.364 109 F C 0.189 175.567 175.800 -0.703 0.000 1.117 109 F CA -0.407 57.372 58.000 -0.367 0.000 1.071 109 F CB 1.600 40.433 39.000 -0.279 0.000 1.188 109 F HN 0.394 nan 8.300 nan 0.000 0.464 110 M N 3.391 122.836 119.600 -0.259 0.000 2.044 110 M HA 0.275 4.755 4.480 -0.001 0.000 0.333 110 M C 0.451 176.678 176.300 -0.120 0.000 1.004 110 M CA -0.126 55.019 55.300 -0.258 0.000 0.954 110 M CB 1.002 33.572 32.600 -0.049 0.000 1.468 110 M HN 0.587 nan 8.290 nan 0.000 0.414 111 S N 3.133 118.698 115.700 -0.224 0.000 3.477 111 S HA -0.153 4.316 4.470 -0.001 0.000 0.371 111 S C -0.542 174.233 174.600 0.293 0.000 0.965 111 S CA 0.701 58.875 58.200 -0.043 0.000 1.239 111 S CB -1.008 62.224 63.200 0.053 0.000 0.918 111 S HN 0.953 nan 8.310 nan 0.000 0.498 112 A N 2.919 125.915 122.820 0.292 0.000 2.413 112 A HA 0.790 5.109 4.320 -0.001 0.000 0.307 112 A C 0.218 177.969 177.584 0.279 0.000 1.087 112 A CA -0.742 51.520 52.037 0.375 0.000 0.750 112 A CB 1.017 20.201 19.000 0.307 0.000 1.296 112 A HN 0.926 nan 8.150 nan 0.000 0.423 113 M N 1.684 121.250 119.600 -0.056 0.000 2.219 113 M HA 0.424 4.904 4.480 -0.001 0.000 0.353 113 M C -0.875 175.241 176.300 -0.307 0.000 1.304 113 M CA 0.640 55.554 55.300 -0.644 0.000 1.115 113 M CB -0.048 32.217 32.600 -0.559 0.000 1.664 113 M HN 0.718 nan 8.290 nan 0.000 0.459 114 M N 6.246 125.545 119.600 -0.502 0.000 2.066 114 M HA 0.440 4.919 4.480 -0.001 0.000 0.340 114 M C -2.314 173.975 176.300 -0.020 0.000 1.053 114 M CA -1.663 53.307 55.300 -0.551 0.000 0.983 114 M CB 1.485 33.741 32.600 -0.575 0.000 1.520 114 M HN 0.512 nan 8.290 nan 0.000 0.428 115 P HA 0.054 nan 4.420 nan 0.000 0.270 115 P C -1.364 175.977 177.300 0.067 0.000 1.227 115 P CA 0.024 63.209 63.100 0.140 0.000 0.788 115 P CB 0.488 32.293 31.700 0.176 0.000 0.926 116 D N 0.340 120.751 120.400 0.018 0.000 2.696 116 D HA 0.205 4.845 4.640 -0.001 0.000 0.251 116 D C -2.041 174.218 176.300 -0.068 0.000 1.188 116 D CA -2.289 51.746 54.000 0.058 0.000 0.876 116 D CB 1.395 42.345 40.800 0.250 0.000 1.334 116 D HN 0.077 nan 8.370 nan 0.000 0.540 117 P HA 0.032 nan 4.420 nan 0.000 0.242 117 P C 0.424 177.654 177.300 -0.117 0.000 1.197 117 P CA 0.305 63.354 63.100 -0.086 0.000 0.765 117 P CB 0.474 32.186 31.700 0.020 0.000 0.936 118 N N -0.869 117.719 118.700 -0.187 0.000 2.336 118 N HA 0.016 4.755 4.740 -0.001 0.000 0.189 118 N C 0.090 175.210 175.510 -0.650 0.000 1.113 118 N CA 0.373 53.198 53.050 -0.374 0.000 0.858 118 N CB 0.106 38.334 38.487 -0.432 0.000 0.970 118 N HN 0.416 nan 8.380 nan 0.000 0.471 119 H N -1.348 117.586 119.070 -0.227 0.000 2.907 119 H HA 0.309 4.865 4.556 -0.001 0.000 0.361 119 H C 0.092 175.308 175.328 -0.187 0.000 1.194 119 H CA -0.889 54.996 56.048 -0.272 0.000 1.152 119 H CB 1.109 30.572 29.762 -0.498 0.000 1.867 119 H HN -0.101 nan 8.280 nan 0.000 0.561 120 S N 0.274 115.985 115.700 0.018 0.000 2.600 120 S HA 0.074 4.544 4.470 -0.001 0.000 0.265 120 S C 1.155 175.719 174.600 -0.060 0.000 1.325 120 S CA -0.628 57.538 58.200 -0.058 0.000 1.002 120 S CB 0.367 63.542 63.200 -0.042 0.000 0.921 120 S HN 0.595 nan 8.310 nan 0.000 0.554 121 L N 0.925 122.030 121.223 -0.196 0.000 2.265 121 L HA -0.060 4.280 4.340 -0.001 0.000 0.215 121 L C 2.738 179.613 176.870 0.009 0.000 1.117 121 L CA 1.377 56.092 54.840 -0.209 0.000 0.782 121 L CB -1.442 40.381 42.059 -0.393 0.000 0.914 121 L HN 0.994 nan 8.230 nan 0.000 0.441 122 T N -4.438 110.084 114.554 -0.053 0.000 3.118 122 T HA -0.181 4.169 4.350 -0.001 0.000 0.260 122 T C 1.666 176.538 174.700 0.287 0.000 1.139 122 T CA 0.241 62.318 62.100 -0.038 0.000 1.085 122 T CB -0.422 68.073 68.868 -0.623 0.000 0.934 122 T HN 0.337 nan 8.240 nan 0.000 0.518 123 Y N 3.675 124.045 120.300 0.118 0.000 2.181 123 Y HA 0.058 4.607 4.550 -0.001 0.000 0.288 123 Y C -1.024 174.951 175.900 0.125 0.000 1.146 123 Y CA 0.744 58.902 58.100 0.096 0.000 1.164 123 Y CB -1.126 37.328 38.460 -0.010 0.000 0.982 123 Y HN 0.226 nan 8.280 nan 0.000 0.515 124 P HA -0.150 nan 4.420 nan 0.000 0.219 124 P C 1.030 178.239 177.300 -0.151 0.000 1.146 124 P CA 1.787 64.847 63.100 -0.067 0.000 0.808 124 P CB -0.280 31.338 31.700 -0.138 0.000 0.779 125 F N -0.220 119.849 119.950 0.199 0.000 2.387 125 F HA 0.039 4.566 4.527 -0.001 0.000 0.294 125 F C 2.127 178.062 175.800 0.226 0.000 1.093 125 F CA 0.713 58.854 58.000 0.234 0.000 1.420 125 F CB -0.938 38.246 39.000 0.308 0.000 1.086 125 F HN -0.061 nan 8.300 nan 0.000 0.531 126 E N 0.380 120.780 120.200 0.333 0.000 2.152 126 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 126 E C 1.833 178.405 176.600 -0.046 0.000 0.983 126 E CA 0.724 57.220 56.400 0.159 0.000 0.818 126 E CB -0.133 29.675 29.700 0.181 0.000 0.758 126 E HN 0.144 nan 8.360 nan 0.000 0.467 127 K N 0.573 120.856 120.400 -0.195 0.000 2.097 127 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 127 K C 1.950 178.340 176.600 -0.351 0.000 1.050 127 K CA 1.036 57.097 56.287 -0.376 0.000 0.938 127 K CB -0.545 31.566 32.500 -0.647 0.000 0.718 127 K HN 0.298 nan 8.250 nan 0.000 0.442 128 Y N 2.737 122.912 120.300 -0.207 0.000 2.145 128 Y HA -0.247 4.303 4.550 -0.001 0.000 0.286 128 Y C 1.760 177.488 175.900 -0.286 0.000 1.145 128 Y CA 1.640 59.575 58.100 -0.276 0.000 1.148 128 Y CB -0.229 38.256 38.460 0.042 0.000 0.981 128 Y HN 0.089 nan 8.280 nan 0.000 0.507 129 N N 0.842 119.550 118.700 0.012 0.000 2.060 129 N HA -0.270 4.469 4.740 -0.001 0.000 0.195 129 N C 1.870 177.235 175.510 -0.242 0.000 1.028 129 N CA 1.862 54.848 53.050 -0.107 0.000 0.861 129 N CB -0.726 37.740 38.487 -0.034 0.000 1.029 129 N HN 0.644 nan 8.380 nan 0.000 0.428 130 E N 0.843 120.890 120.200 -0.256 0.000 2.058 130 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 130 E C 1.083 177.462 176.600 -0.368 0.000 0.997 130 E CA 1.243 57.476 56.400 -0.279 0.000 0.801 130 E CB 0.116 29.650 29.700 -0.277 0.000 0.746 130 E HN 0.370 nan 8.360 nan 0.000 0.450 131 K N -0.925 119.145 120.400 -0.551 0.000 2.356 131 K HA 0.134 4.454 4.320 -0.001 0.000 0.195 131 K C 0.229 176.502 176.600 -0.545 0.000 1.037 131 K CA -0.010 55.915 56.287 -0.603 0.000 1.014 131 K CB 0.716 32.658 32.500 -0.929 0.000 0.815 131 K HN 0.092 nan 8.250 nan 0.000 0.507 132 C N 2.547 121.484 119.300 -0.604 0.000 2.435 132 C HA 0.443 4.903 4.460 -0.001 0.000 0.333 132 C C -2.207 172.570 174.990 -0.355 0.000 1.202 132 C CA -1.945 56.753 59.018 -0.533 0.000 1.830 132 C CB 1.590 28.801 27.740 -0.881 0.000 2.326 132 C HN 0.244 nan 8.230 nan 0.000 0.507 133 P HA 0.180 nan 4.420 nan 0.000 0.272 133 P C 0.133 177.353 177.300 -0.133 0.000 1.240 133 P CA 0.069 63.077 63.100 -0.153 0.000 0.791 133 P CB 0.623 32.265 31.700 -0.098 0.000 0.978 134 A N 1.187 123.945 122.820 -0.102 0.000 2.209 134 A HA -0.129 4.191 4.320 -0.001 0.000 0.212 134 A C 1.069 178.623 177.584 -0.050 0.000 1.158 134 A CA 1.437 53.421 52.037 -0.088 0.000 0.742 134 A CB -1.174 17.771 19.000 -0.091 0.000 0.790 134 A HN 0.651 nan 8.150 nan 0.000 0.472 135 D N -2.450 117.933 120.400 -0.029 0.000 2.388 135 D HA 0.126 4.766 4.640 -0.001 0.000 0.221 135 D C 1.122 177.446 176.300 0.040 0.000 1.133 135 D CA -0.103 53.904 54.000 0.011 0.000 0.831 135 D CB -0.238 40.571 40.800 0.015 0.000 0.962 135 D HN 0.125 nan 8.370 nan 0.000 0.502 136 M N 0.232 119.851 119.600 0.031 0.000 2.108 136 M HA -0.079 4.400 4.480 -0.001 0.000 0.257 136 M C 1.376 177.770 176.300 0.156 0.000 1.071 136 M CA 1.662 57.016 55.300 0.091 0.000 1.093 136 M CB -0.356 32.285 32.600 0.069 0.000 1.345 136 M HN 0.131 nan 8.290 nan 0.000 0.403 137 M N -0.780 118.826 119.600 0.011 0.000 2.571 137 M HA 0.121 4.601 4.480 -0.001 0.000 0.235 137 M C 0.568 176.735 176.300 -0.223 0.000 1.216 137 M CA -0.218 54.836 55.300 -0.411 0.000 0.979 137 M CB -0.188 32.188 32.600 -0.372 0.000 1.616 137 M HN 0.364 nan 8.290 nan 0.000 0.469 138 L N 0.322 121.589 121.223 0.073 0.000 5.352 138 L HA -0.405 3.934 4.340 -0.001 0.000 0.053 138 L C 0.962 177.871 176.870 0.064 0.000 2.872 138 L CA 2.043 56.960 54.840 0.129 0.000 1.575 138 L CB -0.993 41.221 42.059 0.258 0.000 2.871 138 L HN 0.483 nan 8.230 nan 0.000 0.934 139 D N 0.098 120.543 120.400 0.076 0.000 2.336 139 D HA 0.120 4.759 4.640 -0.001 0.000 0.228 139 D C 0.362 176.634 176.300 -0.047 0.000 1.120 139 D CA 0.246 54.263 54.000 0.027 0.000 0.839 139 D CB -0.008 40.820 40.800 0.047 0.000 0.932 139 D HN 0.275 nan 8.370 nan 0.000 0.509 140 S N 0.263 115.881 115.700 -0.136 0.000 2.573 140 S HA 0.141 4.610 4.470 -0.001 0.000 0.277 140 S C 0.183 174.488 174.600 -0.492 0.000 1.346 140 S CA -0.253 57.733 58.200 -0.356 0.000 1.034 140 S CB 0.975 63.834 63.200 -0.567 0.000 0.879 140 S HN 0.255 nan 8.310 nan 0.000 0.528 141 Q N 0.656 120.070 119.800 -0.644 0.000 2.347 141 Q HA 0.542 4.882 4.340 -0.001 0.000 0.271 141 Q C -1.624 173.987 176.000 -0.649 0.000 1.064 141 Q CA -0.343 55.168 55.803 -0.486 0.000 0.800 141 Q CB 1.653 30.264 28.738 -0.211 0.000 1.304 141 Q HN 0.578 nan 8.270 nan 0.000 0.438 142 F N 0.647 120.559 119.950 -0.063 0.000 2.532 142 F HA 0.660 5.187 4.527 -0.000 0.000 0.321 142 F C 0.130 175.906 175.800 -0.041 0.000 1.089 142 F CA -0.684 57.277 58.000 -0.066 0.000 0.926 142 F CB 2.263 41.214 39.000 -0.080 0.000 1.168 142 F HN 0.457 nan 8.300 nan 0.000 0.459 143 S N -0.475 115.311 115.700 0.143 0.000 2.537 143 S HA 0.598 5.067 4.470 -0.001 0.000 0.271 143 S C -0.741 173.943 174.600 0.140 0.000 1.148 143 S CA -0.994 57.270 58.200 0.106 0.000 0.868 143 S CB 1.130 64.366 63.200 0.060 0.000 1.115 143 S HN 0.737 nan 8.310 nan 0.000 0.461 144 T N 0.616 115.241 114.554 0.118 0.000 2.856 144 T HA 0.559 4.909 4.350 -0.001 0.000 0.306 144 T C -0.236 174.610 174.700 0.243 0.000 1.062 144 T CA -0.169 62.011 62.100 0.133 0.000 1.083 144 T CB -0.144 68.754 68.868 0.051 0.000 0.984 144 T HN 1.465 nan 8.240 nan 0.000 0.542 145 Y N -1.864 118.454 120.300 0.031 0.000 2.656 145 Y HA 0.675 5.224 4.550 -0.001 0.000 0.334 145 Y C 0.448 176.403 175.900 0.093 0.000 1.179 145 Y CA -0.644 57.492 58.100 0.060 0.000 1.050 145 Y CB 0.847 39.347 38.460 0.066 0.000 1.308 145 Y HN 1.200 nan 8.280 nan 0.000 0.456 146 G N 1.751 110.606 108.800 0.091 0.000 2.709 146 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.228 146 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.228 146 G C -0.967 173.855 174.900 -0.130 0.000 1.215 146 G CA -0.196 44.893 45.100 -0.019 0.000 1.003 146 G HN 1.041 nan 8.290 nan 0.000 0.584 147 N N 3.577 122.108 118.700 -0.282 0.000 2.412 147 N HA 0.260 5.000 4.740 -0.001 0.000 0.279 147 N C -0.853 174.591 175.510 -0.111 0.000 1.287 147 N CA -0.935 52.000 53.050 -0.192 0.000 0.948 147 N CB 1.019 39.378 38.487 -0.214 0.000 1.255 147 N HN 0.259 nan 8.380 nan 0.000 0.485 148 P HA -0.063 nan 4.420 nan 0.000 0.244 148 P C 0.130 177.408 177.300 -0.037 0.000 1.211 148 P CA 0.873 63.951 63.100 -0.037 0.000 0.760 148 P CB 0.553 32.244 31.700 -0.015 0.000 0.961 149 E N 0.244 120.415 120.200 -0.049 0.000 2.068 149 E HA 0.014 4.364 4.350 -0.001 0.000 0.201 149 E C 0.753 177.327 176.600 -0.043 0.000 0.947 149 E CA 0.197 56.574 56.400 -0.039 0.000 0.909 149 E CB -1.147 28.531 29.700 -0.036 0.000 1.015 149 E HN 0.077 nan 8.360 nan 0.000 0.484 150 N N 3.163 121.832 118.700 -0.052 0.000 2.555 150 N HA 0.123 4.863 4.740 -0.001 0.000 0.244 150 N C -2.531 172.927 175.510 -0.088 0.000 1.114 150 N CA -1.519 51.500 53.050 -0.051 0.000 0.963 150 N CB 0.350 38.815 38.487 -0.036 0.000 1.276 150 N HN -0.068 nan 8.380 nan 0.000 0.510 151 P HA 0.318 nan 4.420 nan 0.000 0.282 151 P C 0.302 177.494 177.300 -0.180 0.000 1.259 151 P CA -0.472 62.538 63.100 -0.150 0.000 0.826 151 P CB 0.982 32.624 31.700 -0.096 0.000 1.064 152 G N 0.676 109.255 108.800 -0.369 0.000 2.580 152 G HA2 0.498 4.458 3.960 -0.001 0.000 0.278 152 G HA3 0.498 4.458 3.960 -0.001 0.000 0.278 152 G C -0.880 173.943 174.900 -0.128 0.000 1.212 152 G CA -0.385 44.513 45.100 -0.337 0.000 0.939 152 G HN 0.469 nan 8.290 nan 0.000 0.513 153 M N 1.255 120.866 119.600 0.018 0.000 2.167 153 M HA 0.452 4.932 4.480 -0.001 0.000 0.333 153 M C 0.249 176.650 176.300 0.168 0.000 1.030 153 M CA -0.887 54.474 55.300 0.102 0.000 0.963 153 M CB 1.530 34.124 32.600 -0.010 0.000 1.589 153 M HN 0.598 nan 8.290 nan 0.000 0.431 154 S N 6.087 121.900 115.700 0.188 0.000 2.654 154 S HA 0.928 5.397 4.470 -0.001 0.000 0.283 154 S C -0.351 174.243 174.600 -0.010 0.000 1.180 154 S CA -0.918 57.263 58.200 -0.031 0.000 1.021 154 S CB 1.126 64.177 63.200 -0.249 0.000 1.018 154 S HN 0.908 nan 8.310 nan 0.000 0.532 155 M N 1.681 121.214 119.600 -0.111 0.000 2.550 155 M HA 0.709 5.188 4.480 -0.001 0.000 0.292 155 M C -1.398 174.763 176.300 -0.232 0.000 1.221 155 M CA -1.068 54.090 55.300 -0.237 0.000 0.873 155 M CB 1.946 34.427 32.600 -0.197 0.000 1.727 155 M HN 0.803 nan 8.290 nan 0.000 0.459 156 I N 1.018 121.410 120.570 -0.297 0.000 2.466 156 I HA 0.491 4.660 4.170 -0.001 0.000 0.289 156 I C -1.243 174.763 176.117 -0.184 0.000 1.026 156 I CA -1.102 60.092 61.300 -0.177 0.000 1.078 156 I CB 1.929 39.844 38.000 -0.142 0.000 1.249 156 I HN 0.789 nan 8.210 nan 0.000 0.429 157 L N 5.713 126.908 121.223 -0.047 0.000 2.462 157 L HA 0.350 4.690 4.340 -0.001 0.000 0.272 157 L C 1.153 178.059 176.870 0.060 0.000 1.166 157 L CA -0.029 54.845 54.840 0.057 0.000 0.880 157 L CB 0.272 42.474 42.059 0.238 0.000 1.142 157 L HN 0.884 nan 8.230 nan 0.000 0.473 158 G N 3.353 112.193 108.800 0.067 0.000 2.483 158 G HA2 0.241 4.201 3.960 -0.001 0.000 0.248 158 G HA3 0.241 4.201 3.960 -0.001 0.000 0.248 158 G C -1.542 173.453 174.900 0.157 0.000 1.248 158 G CA -0.961 44.188 45.100 0.082 0.000 0.838 158 G HN 0.480 nan 8.290 nan 0.000 0.566 159 P HA -0.184 nan 4.420 nan 0.000 0.216 159 P C 1.505 178.868 177.300 0.104 0.000 1.153 159 P CA 1.226 64.374 63.100 0.079 0.000 0.858 159 P CB 0.274 31.997 31.700 0.039 0.000 0.789 160 Q N -1.905 117.965 119.800 0.116 0.000 2.123 160 Q HA -0.130 4.210 4.340 -0.001 0.000 0.199 160 Q C 2.074 178.180 176.000 0.177 0.000 0.966 160 Q CA 0.804 56.682 55.803 0.124 0.000 0.845 160 Q CB -0.486 28.319 28.738 0.112 0.000 0.907 160 Q HN 0.058 nan 8.270 nan 0.000 0.439 161 F N 0.736 120.734 119.950 0.080 0.000 2.126 161 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 161 F C 1.869 177.759 175.800 0.150 0.000 1.096 161 F CA 1.600 59.663 58.000 0.104 0.000 1.255 161 F CB -0.111 38.944 39.000 0.092 0.000 0.997 161 F HN 0.063 nan 8.300 nan 0.000 0.479 162 M N -0.390 119.299 119.600 0.149 0.000 2.099 162 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 162 M C 2.501 178.934 176.300 0.223 0.000 1.067 162 M CA 1.699 57.126 55.300 0.212 0.000 1.124 162 M CB -0.856 31.922 32.600 0.298 0.000 1.353 162 M HN 0.231 nan 8.290 nan 0.000 0.410 163 A N 0.571 123.470 122.820 0.131 0.000 1.877 163 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 163 A C 2.062 179.694 177.584 0.079 0.000 1.186 163 A CA 1.498 53.597 52.037 0.103 0.000 0.620 163 A CB -0.843 18.193 19.000 0.060 0.000 0.822 163 A HN 0.469 nan 8.150 nan 0.000 0.443 164 L N -2.105 119.144 121.223 0.043 0.000 2.249 164 L HA 0.058 4.398 4.340 -0.001 0.000 0.207 164 L C 1.971 178.820 176.870 -0.035 0.000 1.090 164 L CA 1.044 55.897 54.840 0.021 0.000 0.802 164 L CB -0.187 41.899 42.059 0.044 0.000 0.947 164 L HN 0.277 nan 8.230 nan 0.000 0.453 165 K N -1.064 119.239 120.400 -0.162 0.000 2.374 165 K HA 0.275 4.595 4.320 -0.001 0.000 0.202 165 K C 1.302 177.672 176.600 -0.384 0.000 1.040 165 K CA 0.101 56.211 56.287 -0.295 0.000 1.085 165 K CB 0.875 33.154 32.500 -0.368 0.000 0.873 165 K HN 0.190 nan 8.250 nan 0.000 0.539 166 M N -1.445 117.960 119.600 -0.324 0.000 2.429 166 M HA 0.212 4.692 4.480 -0.001 0.000 0.230 166 M C 0.043 176.081 176.300 -0.436 0.000 1.469 166 M CA 0.442 55.504 55.300 -0.397 0.000 1.097 166 M CB 0.813 33.119 32.600 -0.490 0.000 1.490 166 M HN -0.053 nan 8.290 nan 0.000 0.556 167 F N 1.655 121.570 119.950 -0.058 0.000 2.772 167 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 167 F C 1.988 177.781 175.800 -0.012 0.000 1.136 167 F CA -0.348 57.642 58.000 -0.017 0.000 1.322 167 F CB 0.246 39.250 39.000 0.006 0.000 0.967 167 F HN 0.146 nan 8.300 nan 0.000 0.513 168 Q N -0.323 119.529 119.800 0.088 0.000 2.389 168 Q HA -0.026 4.313 4.340 -0.001 0.000 0.204 168 Q C 0.166 176.200 176.000 0.057 0.000 0.944 168 Q CA 1.326 57.170 55.803 0.068 0.000 0.908 168 Q CB -0.204 28.554 28.738 0.035 0.000 1.002 168 Q HN 0.247 nan 8.270 nan 0.000 0.493 169 N N -0.107 118.622 118.700 0.048 0.000 2.214 169 N HA 0.162 4.902 4.740 -0.001 0.000 0.214 169 N C -0.590 174.954 175.510 0.057 0.000 1.132 169 N CA -0.100 52.975 53.050 0.041 0.000 0.856 169 N CB 0.337 38.837 38.487 0.023 0.000 1.020 169 N HN 0.159 nan 8.380 nan 0.000 0.509 170 C N 0.651 120.010 119.300 0.098 0.000 2.335 170 C HA 0.533 4.992 4.460 -0.001 0.000 0.363 170 C C 1.081 176.133 174.990 0.104 0.000 1.198 170 C CA -0.980 58.113 59.018 0.125 0.000 2.279 170 C CB 1.006 28.895 27.740 0.248 0.000 2.334 170 C HN 0.427 nan 8.230 nan 0.000 0.559 171 S N 0.824 116.578 115.700 0.090 0.000 2.579 171 S HA 0.126 4.595 4.470 -0.001 0.000 0.275 171 S C 0.757 175.387 174.600 0.050 0.000 1.345 171 S CA -0.535 57.702 58.200 0.062 0.000 1.031 171 S CB 0.485 63.719 63.200 0.057 0.000 0.892 171 S HN 0.528 nan 8.310 nan 0.000 0.529 172 V N 1.890 121.819 119.914 0.025 0.000 2.828 172 V HA -0.142 3.977 4.120 -0.001 0.000 0.260 172 V C 2.255 178.332 176.094 -0.027 0.000 1.101 172 V CA 2.032 64.330 62.300 -0.004 0.000 1.123 172 V CB -1.513 30.308 31.823 -0.004 0.000 0.704 172 V HN 0.833 nan 8.190 nan 0.000 0.493 173 E N -0.007 120.191 120.200 -0.004 0.000 2.046 173 E HA -0.149 4.201 4.350 -0.001 0.000 0.190 173 E C 2.040 178.628 176.600 -0.019 0.000 0.982 173 E CA 1.222 57.616 56.400 -0.010 0.000 0.800 173 E CB -0.269 29.445 29.700 0.024 0.000 0.756 173 E HN 0.513 nan 8.360 nan 0.000 0.449 174 D N 0.094 120.512 120.400 0.030 0.000 2.178 174 D HA -0.118 4.521 4.640 -0.001 0.000 0.202 174 D C 1.916 178.101 176.300 -0.192 0.000 0.974 174 D CA 0.546 54.580 54.000 0.055 0.000 0.841 174 D CB -0.021 40.903 40.800 0.206 0.000 0.953 174 D HN 0.072 nan 8.370 nan 0.000 0.478 175 L N 1.291 122.353 121.223 -0.270 0.000 2.027 175 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 175 L C 2.089 178.744 176.870 -0.358 0.000 1.074 175 L CA 1.727 56.250 54.840 -0.527 0.000 0.745 175 L CB -0.506 41.388 42.059 -0.274 0.000 0.898 175 L HN -0.239 nan 8.230 nan 0.000 0.433 176 E N -0.352 119.725 120.200 -0.205 0.000 2.085 176 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 176 E C 2.081 178.558 176.600 -0.205 0.000 0.994 176 E CA 1.678 57.977 56.400 -0.167 0.000 0.801 176 E CB -0.636 28.995 29.700 -0.114 0.000 0.743 176 E HN 0.433 nan 8.360 nan 0.000 0.453 177 L N 0.154 121.251 121.223 -0.209 0.000 2.012 177 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 177 L C 2.130 178.759 176.870 -0.401 0.000 1.073 177 L CA 2.405 57.078 54.840 -0.278 0.000 0.748 177 L CB -1.070 40.874 42.059 -0.192 0.000 0.891 177 L HN 0.148 nan 8.230 nan 0.000 0.431 178 A N -0.603 122.035 122.820 -0.304 0.000 1.902 178 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 178 A C 2.252 179.729 177.584 -0.178 0.000 1.181 178 A CA 1.876 53.805 52.037 -0.180 0.000 0.623 178 A CB -0.540 18.319 19.000 -0.235 0.000 0.818 178 A HN 0.548 nan 8.150 nan 0.000 0.443 179 K N -0.980 119.297 120.400 -0.205 0.000 2.280 179 K HA -0.019 4.301 4.320 -0.001 0.000 0.202 179 K C 1.804 178.318 176.600 -0.142 0.000 1.047 179 K CA 1.415 57.625 56.287 -0.129 0.000 0.942 179 K CB -0.234 32.196 32.500 -0.116 0.000 0.739 179 K HN 0.511 nan 8.250 nan 0.000 0.457 180 M N -0.014 119.456 119.600 -0.216 0.000 2.334 180 M HA -0.024 4.456 4.480 -0.001 0.000 0.266 180 M C 1.580 177.720 176.300 -0.267 0.000 1.082 180 M CA 1.218 56.384 55.300 -0.224 0.000 1.141 180 M CB 0.305 32.756 32.600 -0.248 0.000 1.380 180 M HN 0.061 nan 8.290 nan 0.000 0.440 181 L N -1.635 119.356 121.223 -0.388 0.000 2.638 181 L HA 0.153 4.493 4.340 -0.001 0.000 0.232 181 L C 1.115 177.928 176.870 -0.096 0.000 1.099 181 L CA -0.189 54.372 54.840 -0.464 0.000 0.883 181 L CB 0.193 41.475 42.059 -1.295 0.000 1.136 181 L HN 0.060 nan 8.230 nan 0.000 0.492 182 T N 1.300 115.876 114.554 0.037 0.000 2.930 182 T HA 0.260 4.610 4.350 -0.001 0.000 0.306 182 T C 0.169 174.928 174.700 0.098 0.000 1.045 182 T CA 0.146 62.355 62.100 0.182 0.000 1.134 182 T CB 0.469 69.450 68.868 0.187 0.000 0.961 182 T HN 0.179 nan 8.240 nan 0.000 0.545 183 R N 3.860 124.433 120.500 0.122 0.000 2.854 183 R HA 0.480 4.820 4.340 -0.001 0.000 0.271 183 R C -2.626 173.699 176.300 0.041 0.000 0.994 183 R CA -2.241 53.899 56.100 0.067 0.000 0.945 183 R CB 1.489 31.840 30.300 0.085 0.000 1.194 183 R HN 0.438 nan 8.270 nan 0.000 0.476 184 P HA 0.052 nan 4.420 nan 0.000 0.266 184 P C -0.563 176.698 177.300 -0.065 0.000 1.193 184 P CA 0.070 63.129 63.100 -0.068 0.000 0.770 184 P CB 0.644 32.273 31.700 -0.118 0.000 0.836 185 G N 0.130 108.863 108.800 -0.112 0.000 2.730 185 G HA2 0.588 4.548 3.960 -0.001 0.000 0.289 185 G HA3 0.588 4.548 3.960 -0.001 0.000 0.289 185 G C -1.382 173.343 174.900 -0.292 0.000 1.341 185 G CA -0.462 44.550 45.100 -0.146 0.000 0.932 185 G HN 0.467 nan 8.290 nan 0.000 0.481 186 S N -1.490 113.917 115.700 -0.488 0.000 2.568 186 S HA 0.522 4.992 4.470 -0.001 0.000 0.293 186 S C 0.437 174.514 174.600 -0.872 0.000 1.089 186 S CA -0.695 57.063 58.200 -0.737 0.000 0.945 186 S CB 1.437 63.900 63.200 -1.229 0.000 1.077 186 S HN 0.420 nan 8.310 nan 0.000 0.485 187 L N 2.770 123.539 121.223 -0.758 0.000 2.640 187 L HA 0.434 4.774 4.340 -0.001 0.000 0.230 187 L C -0.331 176.401 176.870 -0.230 0.000 1.123 187 L CA 0.011 54.344 54.840 -0.845 0.000 0.900 187 L CB -0.430 41.136 42.059 -0.820 0.000 1.146 187 L HN 0.805 nan 8.230 nan 0.000 0.484 188 F N -1.723 118.194 119.950 -0.055 0.000 3.090 188 F HA -0.320 4.206 4.527 -0.001 0.000 0.282 188 F C 1.469 177.271 175.800 0.005 0.000 0.923 188 F CA 0.365 58.409 58.000 0.073 0.000 0.977 188 F CB -2.533 36.626 39.000 0.264 0.000 0.954 188 F HN 0.076 nan 8.300 nan 0.000 0.695 189 F N 2.020 121.906 119.950 -0.105 0.000 2.095 189 F HA -0.304 4.222 4.527 -0.001 0.000 0.298 189 F C 2.602 178.382 175.800 -0.032 0.000 1.104 189 F CA 2.207 60.130 58.000 -0.128 0.000 1.232 189 F CB -0.053 38.853 39.000 -0.157 0.000 0.987 189 F HN 0.245 nan 8.300 nan 0.000 0.475 190 Q N 0.201 120.140 119.800 0.232 0.000 2.124 190 Q HA -0.244 4.096 4.340 -0.001 0.000 0.202 190 Q C 1.505 177.544 176.000 0.065 0.000 0.977 190 Q CA 2.147 58.040 55.803 0.150 0.000 0.850 190 Q CB -1.396 27.409 28.738 0.112 0.000 0.901 190 Q HN 0.572 nan 8.270 nan 0.000 0.429 191 D N 0.274 120.739 120.400 0.108 0.000 2.137 191 D HA 0.008 4.648 4.640 -0.001 0.000 0.202 191 D C 2.177 178.489 176.300 0.019 0.000 0.970 191 D CA 0.609 54.671 54.000 0.103 0.000 0.837 191 D CB -0.007 40.923 40.800 0.216 0.000 0.981 191 D HN 0.191 nan 8.370 nan 0.000 0.475 192 L N 0.321 121.523 121.223 -0.036 0.000 2.042 192 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 192 L C 2.550 179.282 176.870 -0.231 0.000 1.076 192 L CA 1.247 55.978 54.840 -0.182 0.000 0.749 192 L CB -0.571 41.312 42.059 -0.294 0.000 0.893 192 L HN 0.132 nan 8.230 nan 0.000 0.432 193 A N -0.279 122.367 122.820 -0.290 0.000 1.940 193 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 193 A C 2.344 179.857 177.584 -0.120 0.000 1.176 193 A CA 1.868 53.756 52.037 -0.248 0.000 0.631 193 A CB -0.380 18.487 19.000 -0.221 0.000 0.814 193 A HN 0.317 nan 8.150 nan 0.000 0.446 194 K N -0.639 119.716 120.400 -0.076 0.000 2.366 194 K HA 0.226 4.545 4.320 -0.001 0.000 0.198 194 K C 0.747 177.323 176.600 -0.039 0.000 1.044 194 K CA 0.468 56.733 56.287 -0.036 0.000 0.973 194 K CB -0.183 32.313 32.500 -0.007 0.000 0.767 194 K HN 0.485 nan 8.250 nan 0.000 0.475 195 A N 1.472 124.255 122.820 -0.062 0.000 2.322 195 A HA 0.167 4.487 4.320 -0.001 0.000 0.269 195 A C -0.586 176.952 177.584 -0.077 0.000 1.094 195 A CA -0.378 51.626 52.037 -0.055 0.000 0.807 195 A CB 0.458 19.422 19.000 -0.060 0.000 1.047 195 A HN 0.238 nan 8.150 nan 0.000 0.487 196 K N 1.264 121.638 120.400 -0.043 0.000 2.368 196 K HA 0.146 4.466 4.320 -0.001 0.000 0.282 196 K C 0.403 176.949 176.600 -0.089 0.000 1.035 196 K CA -0.173 56.090 56.287 -0.040 0.000 0.973 196 K CB 0.366 32.870 32.500 0.007 0.000 0.957 196 K HN 0.733 nan 8.250 nan 0.000 0.474 197 K N 2.601 122.930 120.400 -0.117 0.000 2.149 197 K HA 0.143 4.463 4.320 -0.001 0.000 0.245 197 K C -0.652 175.922 176.600 -0.043 0.000 1.024 197 K CA -0.613 55.545 56.287 -0.215 0.000 0.899 197 K CB 0.334 32.721 32.500 -0.187 0.000 1.038 197 K HN 0.112 nan 8.250 nan 0.000 0.496 198 F N 0.722 120.605 119.950 -0.111 0.000 2.382 198 F HA 0.193 4.720 4.527 -0.001 0.000 0.331 198 F C 0.869 176.623 175.800 -0.078 0.000 1.121 198 F CA -1.035 56.898 58.000 -0.113 0.000 1.183 198 F CB 1.137 39.954 39.000 -0.304 0.000 1.207 198 F HN 0.715 nan 8.300 nan 0.000 0.555 199 S N -1.399 114.418 115.700 0.195 0.000 2.537 199 S HA 0.378 4.848 4.470 -0.001 0.000 0.301 199 S C 0.673 175.354 174.600 0.134 0.000 1.092 199 S CA -0.043 58.223 58.200 0.111 0.000 1.048 199 S CB 1.456 64.705 63.200 0.080 0.000 1.053 199 S HN 0.717 nan 8.310 nan 0.000 0.501 200 T N -0.539 114.071 114.554 0.092 0.000 2.995 200 T HA -0.019 4.330 4.350 -0.001 0.000 0.269 200 T C 1.047 175.794 174.700 0.079 0.000 1.091 200 T CA 1.112 63.274 62.100 0.102 0.000 1.128 200 T CB -0.589 68.313 68.868 0.057 0.000 0.891 200 T HN 0.681 nan 8.240 nan 0.000 0.492 201 E N 0.884 121.118 120.200 0.056 0.000 2.150 201 E HA 0.060 4.410 4.350 -0.001 0.000 0.193 201 E C 2.424 179.043 176.600 0.032 0.000 0.985 201 E CA 0.877 57.297 56.400 0.034 0.000 0.814 201 E CB 0.044 29.756 29.700 0.021 0.000 0.752 201 E HN 0.555 nan 8.360 nan 0.000 0.466 202 R N -1.017 119.514 120.500 0.051 0.000 1.966 202 R HA 0.130 4.470 4.340 -0.001 0.000 0.191 202 R C 2.202 178.530 176.300 0.047 0.000 1.542 202 R CA 0.431 56.548 56.100 0.030 0.000 1.210 202 R CB -0.776 29.534 30.300 0.016 0.000 1.039 202 R HN 0.124 nan 8.270 nan 0.000 0.476 203 Y N 1.484 121.747 120.300 -0.061 0.000 2.193 203 Y HA -0.155 4.395 4.550 -0.001 0.000 0.285 203 Y C 1.878 177.771 175.900 -0.012 0.000 1.166 203 Y CA 1.778 59.829 58.100 -0.083 0.000 1.181 203 Y CB -0.360 38.020 38.460 -0.133 0.000 0.976 203 Y HN 0.217 nan 8.280 nan 0.000 0.520 204 G N -1.121 107.831 108.800 0.254 0.000 2.650 204 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.214 204 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.214 204 G C 1.594 176.503 174.900 0.016 0.000 1.136 204 G CA 0.660 45.849 45.100 0.149 0.000 0.789 204 G HN 0.519 nan 8.290 nan 0.000 0.536 205 S N -0.338 115.357 115.700 -0.009 0.000 2.522 205 S HA 0.166 4.636 4.470 -0.001 0.000 0.227 205 S C 0.710 175.273 174.600 -0.062 0.000 0.986 205 S CA -0.144 58.039 58.200 -0.028 0.000 0.929 205 S CB 0.068 63.256 63.200 -0.020 0.000 0.769 205 S HN -0.025 nan 8.310 nan 0.000 0.529 206 V N 2.611 122.457 119.914 -0.114 0.000 2.465 206 V HA 0.309 4.428 4.120 -0.001 0.000 0.279 206 V C 0.361 176.388 176.094 -0.112 0.000 1.045 206 V CA -0.993 61.225 62.300 -0.136 0.000 0.938 206 V CB 1.150 32.846 31.823 -0.212 0.000 0.986 206 V HN 0.382 nan 8.190 nan 0.000 0.467 207 K N 5.100 125.453 120.400 -0.078 0.000 2.436 207 K HA 0.231 4.550 4.320 -0.001 0.000 0.275 207 K C -0.171 176.410 176.600 -0.032 0.000 0.999 207 K CA 0.038 56.295 56.287 -0.049 0.000 0.980 207 K CB 0.442 32.915 32.500 -0.044 0.000 0.919 207 K HN 0.660 nan 8.250 nan 0.000 0.484 208 R N 1.792 122.302 120.500 0.016 0.000 2.686 208 R HA 0.604 4.944 4.340 -0.001 0.000 0.286 208 R C -1.231 175.132 176.300 0.105 0.000 0.969 208 R CA -1.009 55.157 56.100 0.109 0.000 0.898 208 R CB 2.170 32.555 30.300 0.143 0.000 1.183 208 R HN 0.669 nan 8.270 nan 0.000 0.456 209 A N 1.854 124.760 122.820 0.143 0.000 2.430 209 A HA 0.664 4.984 4.320 -0.001 0.000 0.300 209 A C -1.940 175.731 177.584 0.146 0.000 1.124 209 A CA -0.575 51.521 52.037 0.099 0.000 0.766 209 A CB 1.551 20.565 19.000 0.023 0.000 1.328 209 A HN 0.702 nan 8.150 nan 0.000 0.424 210 Y N 0.301 120.567 120.300 -0.057 0.000 2.406 210 Y HA 0.655 5.205 4.550 -0.001 0.000 0.340 210 Y C -0.854 174.880 175.900 -0.276 0.000 0.975 210 Y CA -0.582 57.414 58.100 -0.173 0.000 1.056 210 Y CB 1.738 39.986 38.460 -0.353 0.000 1.210 210 Y HN 0.557 nan 8.280 nan 0.000 0.448 211 I N 6.711 126.981 120.570 -0.500 0.000 2.382 211 I HA 0.255 4.425 4.170 -0.001 0.000 0.286 211 I C -1.088 174.905 176.117 -0.207 0.000 1.002 211 I CA -0.640 60.503 61.300 -0.262 0.000 1.135 211 I CB 0.773 38.684 38.000 -0.147 0.000 1.288 211 I HN 0.421 nan 8.210 nan 0.000 0.448 212 F N 4.607 124.653 119.950 0.160 0.000 2.443 212 F HA 0.204 4.731 4.527 -0.001 0.000 0.353 212 F C 0.528 176.359 175.800 0.051 0.000 1.101 212 F CA -0.331 57.761 58.000 0.153 0.000 1.226 212 F CB 0.698 39.776 39.000 0.129 0.000 1.140 212 F HN 0.378 nan 8.300 nan 0.000 0.557 213 C N 4.360 123.792 119.300 0.220 0.000 2.250 213 C HA 0.226 4.685 4.460 -0.001 0.000 0.319 213 C C 1.419 176.470 174.990 0.100 0.000 1.124 213 C CA -1.092 57.994 59.018 0.115 0.000 1.527 213 C CB -0.378 27.398 27.740 0.060 0.000 2.001 213 C HN 0.797 nan 8.230 nan 0.000 0.435 214 N N 1.435 120.187 118.700 0.087 0.000 2.223 214 N HA -0.101 4.638 4.740 -0.001 0.000 0.185 214 N C 1.160 176.694 175.510 0.040 0.000 1.016 214 N CA 1.226 54.306 53.050 0.050 0.000 0.863 214 N CB 0.109 38.613 38.487 0.028 0.000 0.983 214 N HN 0.726 nan 8.380 nan 0.000 0.429 215 E N 0.094 120.317 120.200 0.039 0.000 2.437 215 E HA 0.023 4.372 4.350 -0.001 0.000 0.195 215 E C -0.681 175.942 176.600 0.039 0.000 1.029 215 E CA -0.246 56.174 56.400 0.034 0.000 0.948 215 E CB 0.147 29.862 29.700 0.025 0.000 1.082 215 E HN 0.216 nan 8.360 nan 0.000 0.456 216 D N 1.535 121.967 120.400 0.054 0.000 2.371 216 D HA 0.006 4.646 4.640 -0.001 0.000 0.256 216 D C 0.505 176.871 176.300 0.110 0.000 1.193 216 D CA 0.394 54.437 54.000 0.073 0.000 0.881 216 D CB 0.864 41.720 40.800 0.093 0.000 1.143 216 D HN -0.065 nan 8.370 nan 0.000 0.473 217 K N 1.342 121.794 120.400 0.087 0.000 2.361 217 K HA 0.006 4.326 4.320 -0.001 0.000 0.194 217 K C 1.644 178.347 176.600 0.172 0.000 1.032 217 K CA 0.169 56.518 56.287 0.103 0.000 1.048 217 K CB 0.406 32.933 32.500 0.046 0.000 0.842 217 K HN 0.394 nan 8.250 nan 0.000 0.526 218 S N 0.037 115.860 115.700 0.204 0.000 2.478 218 S HA 0.045 4.515 4.470 -0.001 0.000 0.222 218 S C 0.562 175.486 174.600 0.540 0.000 1.008 218 S CA -0.173 58.249 58.200 0.369 0.000 0.928 218 S CB -0.009 63.378 63.200 0.311 0.000 0.781 218 S HN 0.295 nan 8.310 nan 0.000 0.518 219 F N 2.413 122.539 119.950 0.295 0.000 2.971 219 F HA 0.432 4.959 4.527 -0.001 0.000 0.373 219 F C -3.294 172.701 175.800 0.325 0.000 1.288 219 F CA -2.596 55.629 58.000 0.375 0.000 1.204 219 F CB 1.217 40.414 39.000 0.329 0.000 1.852 219 F HN -0.004 nan 8.300 nan 0.000 0.624 220 P HA -0.042 nan 4.420 nan 0.000 0.269 220 P C 0.666 178.098 177.300 0.220 0.000 1.209 220 P CA 0.245 63.514 63.100 0.282 0.000 0.776 220 P CB 1.675 33.511 31.700 0.226 0.000 0.876 221 V N 2.699 122.683 119.914 0.117 0.000 2.759 221 V HA -0.205 3.915 4.120 -0.001 0.000 0.256 221 V C 1.989 178.132 176.094 0.081 0.000 1.080 221 V CA 1.949 64.289 62.300 0.066 0.000 1.101 221 V CB -1.086 30.737 31.823 0.000 0.000 0.698 221 V HN 0.651 nan 8.190 nan 0.000 0.477 222 E N -0.728 119.545 120.200 0.120 0.000 2.110 222 E HA -0.282 4.068 4.350 -0.001 0.000 0.193 222 E C 2.177 178.969 176.600 0.320 0.000 0.988 222 E CA 1.692 58.182 56.400 0.150 0.000 0.804 222 E CB -0.692 29.076 29.700 0.114 0.000 0.745 222 E HN 0.580 nan 8.360 nan 0.000 0.458 223 F N 2.444 122.521 119.950 0.212 0.000 2.234 223 F HA -0.002 4.524 4.527 -0.001 0.000 0.296 223 F C 2.309 178.475 175.800 0.610 0.000 1.089 223 F CA 1.238 59.467 58.000 0.382 0.000 1.343 223 F CB -0.258 38.998 39.000 0.427 0.000 1.040 223 F HN -0.057 nan 8.300 nan 0.000 0.498 224 Q N 0.233 120.194 119.800 0.268 0.000 2.096 224 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 224 Q C 2.084 178.218 176.000 0.223 0.000 0.982 224 Q CA 1.949 57.798 55.803 0.076 0.000 0.850 224 Q CB -0.396 28.306 28.738 -0.060 0.000 0.901 224 Q HN 0.359 nan 8.270 nan 0.000 0.422 225 K N 0.164 120.740 120.400 0.293 0.000 2.103 225 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 225 K C 1.647 178.370 176.600 0.206 0.000 1.048 225 K CA 1.475 57.903 56.287 0.235 0.000 0.930 225 K CB -0.311 32.210 32.500 0.035 0.000 0.716 225 K HN 0.322 nan 8.250 nan 0.000 0.444 226 W N 0.630 121.979 121.300 0.081 0.000 2.364 226 W HA -0.179 4.481 4.660 -0.001 0.000 0.281 226 W C 1.294 177.742 176.519 -0.119 0.000 1.219 226 W CA 1.319 58.664 57.345 0.001 0.000 1.220 226 W CB -0.170 29.329 29.460 0.066 0.000 1.127 226 W HN -0.049 nan 8.180 nan 0.000 0.556 227 F N -0.890 119.005 119.950 -0.091 0.000 2.293 227 F HA -0.134 4.393 4.527 -0.001 0.000 0.297 227 F C 2.242 177.805 175.800 -0.394 0.000 1.089 227 F CA 1.425 59.226 58.000 -0.332 0.000 1.377 227 F CB -0.866 38.001 39.000 -0.221 0.000 1.051 227 F HN -0.316 nan 8.300 nan 0.000 0.511 228 V N -0.146 119.664 119.914 -0.174 0.000 2.323 228 V HA -0.242 3.877 4.120 -0.001 0.000 0.244 228 V C 1.906 177.926 176.094 -0.123 0.000 1.041 228 V CA 1.948 64.150 62.300 -0.164 0.000 1.025 228 V CB -0.500 31.285 31.823 -0.062 0.000 0.656 228 V HN 0.272 nan 8.190 nan 0.000 0.451 229 E N 0.514 120.633 120.200 -0.134 0.000 2.274 229 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 229 E C 2.211 178.670 176.600 -0.236 0.000 0.996 229 E CA 1.307 57.624 56.400 -0.138 0.000 0.840 229 E CB -0.076 29.573 29.700 -0.086 0.000 0.772 229 E HN 0.752 nan 8.360 nan 0.000 0.491 230 S N -0.606 114.831 115.700 -0.438 0.000 2.468 230 S HA 0.024 4.494 4.470 -0.001 0.000 0.226 230 S C 1.950 176.370 174.600 -0.300 0.000 1.051 230 S CA 0.099 58.008 58.200 -0.485 0.000 0.943 230 S CB 0.247 62.844 63.200 -1.005 0.000 0.810 230 S HN 0.067 nan 8.310 nan 0.000 0.509 231 V N 1.170 120.933 119.914 -0.252 0.000 3.085 231 V HA 0.460 4.580 4.120 -0.001 0.000 0.245 231 V C 1.356 177.416 176.094 -0.057 0.000 1.114 231 V CA 0.412 62.652 62.300 -0.100 0.000 1.108 231 V CB -0.972 30.835 31.823 -0.026 0.000 0.798 231 V HN 0.862 nan 8.190 nan 0.000 0.471 232 G N 0.336 109.090 108.800 -0.077 0.000 2.755 232 G HA2 0.355 4.314 3.960 -0.001 0.000 0.686 232 G HA3 0.355 4.314 3.960 -0.001 0.000 0.686 232 G C -0.528 174.364 174.900 -0.014 0.000 1.427 232 G CA -0.170 44.907 45.100 -0.039 0.000 0.873 232 G HN 1.379 nan 8.290 nan 0.000 0.580 233 A N 0.520 123.343 122.820 0.005 0.000 2.549 233 A HA 0.814 5.134 4.320 -0.001 0.000 0.297 233 A C 0.338 177.941 177.584 0.032 0.000 1.061 233 A CA 0.480 52.539 52.037 0.035 0.000 0.690 233 A CB 1.332 20.372 19.000 0.066 0.000 1.287 233 A HN 0.721 nan 8.150 nan 0.000 0.402 234 D N 0.245 120.665 120.400 0.032 0.000 2.194 234 D HA 0.091 4.731 4.640 -0.001 0.000 0.204 234 D C 0.372 176.688 176.300 0.027 0.000 0.964 234 D CA 1.344 55.357 54.000 0.022 0.000 0.846 234 D CB 0.252 41.059 40.800 0.012 0.000 0.962 234 D HN 0.414 nan 8.370 nan 0.000 0.490 235 K N 0.326 120.747 120.400 0.034 0.000 2.468 235 K HA 0.478 4.798 4.320 -0.001 0.000 0.252 235 K C -1.618 175.010 176.600 0.046 0.000 0.932 235 K CA -0.836 55.473 56.287 0.037 0.000 0.794 235 K CB 2.795 35.310 32.500 0.025 0.000 1.241 235 K HN -0.130 nan 8.250 nan 0.000 0.428 236 V N 0.647 120.595 119.914 0.058 0.000 2.656 236 V HA 0.700 4.820 4.120 -0.001 0.000 0.307 236 V C -1.220 174.931 176.094 0.096 0.000 1.051 236 V CA -0.768 61.566 62.300 0.056 0.000 0.893 236 V CB 1.751 33.628 31.823 0.091 0.000 0.999 236 V HN 0.576 nan 8.190 nan 0.000 0.426 237 K N 3.184 123.631 120.400 0.078 0.000 2.400 237 K HA 0.633 4.952 4.320 -0.001 0.000 0.246 237 K C -0.900 175.843 176.600 0.238 0.000 0.995 237 K CA -0.401 55.962 56.287 0.127 0.000 0.840 237 K CB 2.661 35.199 32.500 0.062 0.000 1.293 237 K HN 1.086 nan 8.250 nan 0.000 0.445 238 E N 0.885 121.228 120.200 0.239 0.000 2.272 238 E HA 0.484 4.833 4.350 -0.001 0.000 0.269 238 E C -0.914 175.774 176.600 0.147 0.000 0.877 238 E CA -0.733 55.837 56.400 0.282 0.000 0.755 238 E CB 1.442 31.305 29.700 0.271 0.000 1.192 238 E HN 0.390 nan 8.360 nan 0.000 0.422 239 I N 3.827 124.475 120.570 0.129 0.000 2.328 239 I HA 0.170 4.339 4.170 -0.001 0.000 0.287 239 I C 0.969 177.126 176.117 0.066 0.000 1.012 239 I CA -0.644 60.700 61.300 0.073 0.000 1.195 239 I CB 1.237 39.265 38.000 0.046 0.000 1.350 239 I HN 0.588 nan 8.210 nan 0.000 0.464 240 K N 3.650 124.080 120.400 0.049 0.000 2.097 240 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 240 K C 0.684 177.301 176.600 0.029 0.000 1.050 240 K CA 1.347 57.656 56.287 0.037 0.000 0.938 240 K CB 0.141 32.657 32.500 0.028 0.000 0.718 240 K HN 0.572 nan 8.250 nan 0.000 0.442 241 E N 0.011 120.225 120.200 0.024 0.000 2.569 241 E HA 0.186 4.535 4.350 -0.001 0.000 0.205 241 E C -0.934 175.676 176.600 0.016 0.000 1.006 241 E CA -0.446 55.965 56.400 0.019 0.000 0.985 241 E CB 1.200 30.910 29.700 0.016 0.000 1.060 241 E HN 0.168 nan 8.360 nan 0.000 0.460 242 A N 2.149 124.981 122.820 0.019 0.000 2.328 242 A HA 0.248 4.568 4.320 -0.001 0.000 0.284 242 A C 0.079 177.667 177.584 0.007 0.000 1.160 242 A CA -0.739 51.303 52.037 0.008 0.000 0.818 242 A CB 0.393 19.401 19.000 0.012 0.000 1.087 242 A HN 0.128 nan 8.150 nan 0.000 0.504 243 D N 2.309 122.699 120.400 -0.017 0.000 2.430 243 D HA 0.425 5.064 4.640 -0.001 0.000 0.285 243 D C 1.267 177.543 176.300 -0.040 0.000 1.210 243 D CA 0.162 54.146 54.000 -0.028 0.000 1.080 243 D CB -0.155 40.615 40.800 -0.050 0.000 1.134 243 D HN 0.372 nan 8.370 nan 0.000 0.562 244 A N -1.116 121.658 122.820 -0.075 0.000 2.067 244 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 244 A C 1.340 178.869 177.584 -0.091 0.000 1.158 244 A CA 0.880 52.899 52.037 -0.030 0.000 0.661 244 A CB -0.547 18.428 19.000 -0.042 0.000 0.801 244 A HN 0.389 nan 8.150 nan 0.000 0.452 245 M N 0.271 119.723 119.600 -0.246 0.000 3.344 245 M HA 0.210 4.689 4.480 -0.001 0.000 0.224 245 M C 1.469 177.636 176.300 -0.221 0.000 1.164 245 M CA -0.101 54.996 55.300 -0.337 0.000 1.135 245 M CB -0.706 31.580 32.600 -0.523 0.000 1.228 245 M HN 0.310 nan 8.290 nan 0.000 0.586 246 G N 2.332 111.041 108.800 -0.151 0.000 2.507 246 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.221 246 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.221 246 G C 1.424 176.259 174.900 -0.109 0.000 1.119 246 G CA 0.839 45.882 45.100 -0.094 0.000 0.751 246 G HN 0.609 nan 8.290 nan 0.000 0.574 247 M N -0.625 118.862 119.600 -0.189 0.000 2.630 247 M HA 0.315 4.795 4.480 -0.001 0.000 0.254 247 M C 1.617 177.811 176.300 -0.175 0.000 1.092 247 M CA 1.165 56.368 55.300 -0.160 0.000 1.087 247 M CB -0.587 31.864 32.600 -0.249 0.000 1.453 247 M HN 0.271 nan 8.290 nan 0.000 0.509 248 L N 0.014 121.142 121.223 -0.158 0.000 2.586 248 L HA 0.097 4.437 4.340 -0.001 0.000 0.204 248 L C 2.470 179.317 176.870 -0.038 0.000 1.053 248 L CA 0.925 55.707 54.840 -0.097 0.000 0.856 248 L CB -0.175 41.883 42.059 -0.003 0.000 1.192 248 L HN 0.389 nan 8.230 nan 0.000 0.484 249 S N -1.330 114.353 115.700 -0.029 0.000 2.446 249 S HA -0.003 4.467 4.470 -0.001 0.000 0.225 249 S C 1.160 175.750 174.600 -0.016 0.000 1.016 249 S CA 0.373 58.569 58.200 -0.005 0.000 0.943 249 S CB 0.141 63.342 63.200 0.002 0.000 0.786 249 S HN 0.305 nan 8.310 nan 0.000 0.508 250 Q N 0.624 120.404 119.800 -0.032 0.000 2.366 250 Q HA 0.288 4.628 4.340 -0.001 0.000 0.356 250 Q C -2.201 173.779 176.000 -0.034 0.000 0.866 250 Q CA -1.364 54.424 55.803 -0.024 0.000 1.109 250 Q CB 1.295 30.026 28.738 -0.012 0.000 1.361 250 Q HN 0.404 nan 8.270 nan 0.000 0.404 251 P HA -0.178 nan 4.420 nan 0.000 0.216 251 P C 1.188 178.461 177.300 -0.045 0.000 1.150 251 P CA 1.109 64.175 63.100 -0.055 0.000 0.843 251 P CB 0.383 32.032 31.700 -0.085 0.000 0.787 252 R N -0.354 120.124 120.500 -0.036 0.000 2.073 252 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 252 R C 2.544 178.829 176.300 -0.025 0.000 1.134 252 R CA 1.203 57.285 56.100 -0.029 0.000 0.952 252 R CB -0.384 29.905 30.300 -0.019 0.000 0.850 252 R HN 0.176 nan 8.270 nan 0.000 0.433 253 E N 0.292 120.482 120.200 -0.017 0.000 2.023 253 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 253 E C 2.155 178.745 176.600 -0.018 0.000 1.003 253 E CA 1.302 57.696 56.400 -0.010 0.000 0.809 253 E CB -0.518 29.182 29.700 -0.000 0.000 0.755 253 E HN 0.115 nan 8.360 nan 0.000 0.449 254 V N 1.273 121.173 119.914 -0.023 0.000 2.324 254 V HA -0.324 3.796 4.120 -0.001 0.000 0.250 254 V C 2.681 178.737 176.094 -0.062 0.000 1.060 254 V CA 1.936 64.218 62.300 -0.030 0.000 1.042 254 V CB -0.724 31.092 31.823 -0.012 0.000 0.650 254 V HN 0.423 nan 8.190 nan 0.000 0.450 255 C N 0.138 119.395 119.300 -0.073 0.000 2.446 255 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 255 C C 2.892 177.831 174.990 -0.086 0.000 1.275 255 C CA 1.006 59.957 59.018 -0.112 0.000 1.727 255 C CB -0.950 26.734 27.740 -0.093 0.000 2.010 255 C HN 0.481 nan 8.230 nan 0.000 0.486 256 K N 0.700 121.072 120.400 -0.046 0.000 1.985 256 K HA -0.088 4.232 4.320 -0.001 0.000 0.210 256 K C 2.061 178.649 176.600 -0.020 0.000 1.047 256 K CA 1.854 58.127 56.287 -0.024 0.000 0.932 256 K CB -1.602 30.893 32.500 -0.008 0.000 0.716 256 K HN 0.614 nan 8.250 nan 0.000 0.439 257 C N 1.044 120.333 119.300 -0.019 0.000 2.398 257 C HA -0.115 4.345 4.460 -0.001 0.000 0.276 257 C C 2.713 177.690 174.990 -0.022 0.000 1.222 257 C CA 0.440 59.451 59.018 -0.011 0.000 1.746 257 C CB -0.984 26.749 27.740 -0.011 0.000 2.039 257 C HN 0.375 nan 8.230 nan 0.000 0.470 258 L N 0.396 121.587 121.223 -0.053 0.000 2.083 258 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 258 L C 2.238 179.106 176.870 -0.004 0.000 1.083 258 L CA 1.715 56.521 54.840 -0.057 0.000 0.752 258 L CB -0.687 41.267 42.059 -0.175 0.000 0.899 258 L HN 0.332 nan 8.230 nan 0.000 0.433 259 L N -1.245 119.958 121.223 -0.033 0.000 2.156 259 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 259 L C 2.139 179.025 176.870 0.027 0.000 1.095 259 L CA 0.693 55.542 54.840 0.014 0.000 0.770 259 L CB -0.734 41.333 42.059 0.014 0.000 0.914 259 L HN 0.211 nan 8.230 nan 0.000 0.439 260 D N 0.661 121.070 120.400 0.015 0.000 2.084 260 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 260 D C 2.273 178.582 176.300 0.015 0.000 0.990 260 D CA 1.459 55.469 54.000 0.017 0.000 0.826 260 D CB -0.141 40.668 40.800 0.016 0.000 0.971 260 D HN 0.303 nan 8.370 nan 0.000 0.453 261 I N 1.104 121.681 120.570 0.013 0.000 2.361 261 I HA -0.226 3.943 4.170 -0.001 0.000 0.251 261 I C 2.277 178.392 176.117 -0.003 0.000 1.133 261 I CA 1.139 62.443 61.300 0.006 0.000 1.413 261 I CB -0.054 37.947 38.000 0.001 0.000 1.073 261 I HN 0.009 nan 8.210 nan 0.000 0.424 262 S N -1.536 114.168 115.700 0.007 0.000 2.475 262 S HA 0.092 4.561 4.470 -0.001 0.000 0.224 262 S C 0.784 175.368 174.600 -0.027 0.000 1.042 262 S CA -0.272 57.909 58.200 -0.030 0.000 0.935 262 S CB -0.069 63.100 63.200 -0.051 0.000 0.801 262 S HN 0.179 nan 8.310 nan 0.000 0.509 263 D N 0.000 120.401 120.400 0.002 0.000 6.856 263 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 263 D CA 0.000 54.007 54.000 0.012 0.000 0.868 263 D CB 0.000 40.822 40.800 0.038 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683