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 1im9_1_E DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFST SVSWPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRGEPREP DATA SEQUENCE WVEQEGPEYW DRETQKYKRQ AQADRVNLRK LRGYYNQSED GSHTLQRMFG DATA SEQUENCE cDLGPDGRLL RGYNQFAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQRRAYL EGTcVEWLRR YLENGKETLQ RAEHPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQWD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPEPL TLRWK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.909 174.900 0.014 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 S N 1.178 116.758 115.700 -0.199 0.000 2.462 2 S HA 0.779 5.251 4.470 0.003 0.000 0.294 2 S C -0.837 173.502 174.600 -0.434 0.000 1.144 2 S CA -0.323 57.781 58.200 -0.161 0.000 1.088 2 S CB 1.174 64.311 63.200 -0.105 0.000 1.009 2 S HN 0.500 nan 8.310 nan 0.000 0.484 3 H N 0.073 119.171 119.070 0.047 0.000 2.977 3 H HA 0.776 5.334 4.556 0.003 0.000 0.350 3 H C -0.509 174.879 175.328 0.099 0.000 1.238 3 H CA -0.689 55.402 56.048 0.072 0.000 1.124 3 H CB 1.806 31.609 29.762 0.068 0.000 1.866 3 H HN 0.671 nan 8.280 nan 0.000 0.550 4 S N 0.492 116.352 115.700 0.266 0.000 2.587 4 S HA 0.511 4.983 4.470 0.003 0.000 0.269 4 S C -1.296 173.461 174.600 0.263 0.000 1.154 4 S CA -1.045 57.297 58.200 0.236 0.000 0.824 4 S CB 1.702 65.023 63.200 0.201 0.000 1.118 4 S HN 0.631 nan 8.310 nan 0.000 0.462 5 M N 2.115 121.876 119.600 0.269 0.000 2.190 5 M HA 0.595 5.076 4.480 0.003 0.000 0.312 5 M C -1.500 174.904 176.300 0.174 0.000 0.990 5 M CA -0.413 55.064 55.300 0.295 0.000 0.927 5 M CB 1.284 34.125 32.600 0.402 0.000 1.571 5 M HN 0.718 nan 8.290 nan 0.000 0.427 6 R N 3.606 124.104 120.500 -0.003 0.000 2.670 6 R HA 0.466 4.808 4.340 0.003 0.000 0.289 6 R C -1.956 173.923 176.300 -0.702 0.000 0.965 6 R CA -0.541 55.348 56.100 -0.353 0.000 0.899 6 R CB 1.699 31.705 30.300 -0.490 0.000 1.173 6 R HN 0.659 nan 8.270 nan 0.000 0.456 7 Y N 1.950 121.710 120.300 -0.899 0.000 2.338 7 Y HA 0.397 4.948 4.550 0.002 0.000 0.328 7 Y C -0.684 174.670 175.900 -0.910 0.000 0.965 7 Y CA -0.777 56.799 58.100 -0.873 0.000 1.208 7 Y CB 1.106 38.844 38.460 -1.202 0.000 1.132 7 Y HN 0.368 nan 8.280 nan 0.000 0.469 8 F N 2.292 122.246 119.950 0.006 0.000 2.411 8 F HA 0.553 5.082 4.527 0.003 0.000 0.352 8 F C 0.147 175.941 175.800 -0.010 0.000 1.123 8 F CA -0.882 57.109 58.000 -0.015 0.000 1.044 8 F CB 1.534 40.540 39.000 0.011 0.000 1.135 8 F HN 0.311 nan 8.300 nan 0.000 0.461 9 S N 1.148 116.918 115.700 0.116 0.000 2.521 9 S HA 0.809 5.280 4.470 0.003 0.000 0.295 9 S C -0.724 173.807 174.600 -0.115 0.000 1.098 9 S CA -0.650 57.515 58.200 -0.057 0.000 0.999 9 S CB 1.691 64.876 63.200 -0.025 0.000 1.034 9 S HN 0.432 nan 8.310 nan 0.000 0.483 10 T N 2.162 116.556 114.554 -0.267 0.000 2.792 10 T HA 0.643 4.994 4.350 0.003 0.000 0.280 10 T C -0.675 173.868 174.700 -0.261 0.000 0.990 10 T CA -0.603 61.395 62.100 -0.171 0.000 0.960 10 T CB 1.532 70.345 68.868 -0.092 0.000 0.939 10 T HN 0.671 nan 8.240 nan 0.000 0.439 11 S N 2.638 118.296 115.700 -0.070 0.000 2.659 11 S HA 0.649 5.121 4.470 0.003 0.000 0.312 11 S C -0.771 173.875 174.600 0.076 0.000 1.114 11 S CA -0.550 57.683 58.200 0.056 0.000 1.063 11 S CB 0.422 63.759 63.200 0.229 0.000 0.996 11 S HN 0.493 nan 8.310 nan 0.000 0.478 12 V N 4.904 124.864 119.914 0.077 0.000 2.495 12 V HA 0.612 4.733 4.120 0.003 0.000 0.298 12 V C 0.368 176.439 176.094 -0.038 0.000 1.031 12 V CA -0.782 61.510 62.300 -0.013 0.000 0.871 12 V CB 1.743 33.554 31.823 -0.020 0.000 0.988 12 V HN 0.958 nan 8.190 nan 0.000 0.432 13 S N 2.778 118.376 115.700 -0.170 0.000 2.693 13 S HA 0.795 5.267 4.470 0.003 0.000 0.276 13 S C -1.267 173.090 174.600 -0.406 0.000 1.192 13 S CA -0.576 57.554 58.200 -0.116 0.000 0.994 13 S CB 1.293 64.476 63.200 -0.028 0.000 1.012 13 S HN 0.647 nan 8.310 nan 0.000 0.550 14 W N 0.301 121.611 121.300 0.017 0.000 3.573 14 W HA 0.395 5.057 4.660 0.002 0.000 0.306 14 W C -2.752 173.766 176.519 -0.002 0.000 1.227 14 W CA -1.699 55.642 57.345 -0.007 0.000 1.212 14 W CB 1.444 30.902 29.460 -0.004 0.000 1.331 14 W HN 0.549 nan 8.180 nan 0.000 0.524 15 P HA 0.115 nan 4.420 nan 0.000 0.262 15 P C 0.793 178.175 177.300 0.137 0.000 1.199 15 P CA 1.750 64.941 63.100 0.152 0.000 0.763 15 P CB 0.782 32.555 31.700 0.122 0.000 0.790 16 G N 2.808 111.668 108.800 0.099 0.000 2.217 16 G HA2 -0.251 3.711 3.960 0.003 0.000 0.246 16 G HA3 -0.251 3.711 3.960 0.003 0.000 0.246 16 G C 0.322 175.268 174.900 0.076 0.000 0.990 16 G CA 0.037 45.181 45.100 0.072 0.000 0.627 16 G HN 0.807 nan 8.290 nan 0.000 0.522 17 R N 1.025 121.596 120.500 0.117 0.000 2.308 17 R HA 0.539 4.880 4.340 0.003 0.000 0.305 17 R C 1.607 177.968 176.300 0.101 0.000 1.053 17 R CA 0.498 56.667 56.100 0.116 0.000 0.957 17 R CB 0.584 30.996 30.300 0.187 0.000 1.022 17 R HN 0.194 nan 8.270 nan 0.000 0.461 18 G N 3.252 112.098 108.800 0.077 0.000 2.547 18 G HA2 -0.202 3.760 3.960 0.003 0.000 0.214 18 G HA3 -0.202 3.760 3.960 0.003 0.000 0.214 18 G C 0.003 174.948 174.900 0.075 0.000 1.254 18 G CA 0.159 45.298 45.100 0.064 0.000 0.817 18 G HN 0.692 nan 8.290 nan 0.000 0.551 19 E N 1.339 121.588 120.200 0.082 0.000 2.227 19 E HA 0.359 4.711 4.350 0.003 0.000 0.282 19 E C -2.411 174.271 176.600 0.137 0.000 1.015 19 E CA -2.176 54.281 56.400 0.095 0.000 0.823 19 E CB 1.526 31.275 29.700 0.082 0.000 1.081 19 E HN 0.013 nan 8.360 nan 0.000 0.396 20 P HA -0.097 nan 4.420 nan 0.000 0.267 20 P C -1.033 176.417 177.300 0.249 0.000 1.195 20 P CA 0.069 63.290 63.100 0.201 0.000 0.773 20 P CB 0.382 32.202 31.700 0.201 0.000 0.837 21 R N 3.018 123.676 120.500 0.263 0.000 2.296 21 R HA 0.294 4.635 4.340 0.003 0.000 0.323 21 R C -1.532 174.931 176.300 0.271 0.000 1.067 21 R CA 0.071 56.321 56.100 0.249 0.000 0.946 21 R CB -1.217 29.240 30.300 0.261 0.000 0.991 21 R HN 0.325 nan 8.270 nan 0.000 0.448 22 F N 6.483 126.524 119.950 0.153 0.000 2.427 22 F HA 0.531 5.060 4.527 0.003 0.000 0.348 22 F C -0.909 175.007 175.800 0.193 0.000 1.125 22 F CA -0.995 57.117 58.000 0.186 0.000 0.989 22 F CB 0.813 39.954 39.000 0.235 0.000 1.165 22 F HN 0.441 nan 8.300 nan 0.000 0.442 23 I N 5.427 125.836 120.570 -0.269 0.000 2.509 23 I HA 0.768 4.939 4.170 0.003 0.000 0.293 23 I C -0.693 175.251 176.117 -0.289 0.000 1.020 23 I CA -0.977 60.243 61.300 -0.133 0.000 1.088 23 I CB 1.902 39.854 38.000 -0.080 0.000 1.267 23 I HN 0.711 nan 8.210 nan 0.000 0.430 24 A N 5.554 128.328 122.820 -0.077 0.000 2.486 24 A HA 0.890 5.212 4.320 0.003 0.000 0.300 24 A C -1.051 176.534 177.584 0.003 0.000 1.048 24 A CA -0.556 51.458 52.037 -0.038 0.000 0.696 24 A CB 1.985 21.005 19.000 0.034 0.000 1.278 24 A HN 0.602 nan 8.150 nan 0.000 0.405 25 V N -1.392 118.578 119.914 0.094 0.000 3.114 25 V HA 1.022 5.144 4.120 0.003 0.000 0.308 25 V C -0.074 176.010 176.094 -0.016 0.000 1.168 25 V CA -0.193 62.109 62.300 0.004 0.000 1.015 25 V CB 1.538 33.370 31.823 0.015 0.000 1.050 25 V HN 1.879 nan 8.190 nan 0.000 0.433 26 G N 0.756 109.285 108.800 -0.451 0.000 2.687 26 G HA2 0.715 4.677 3.960 0.003 0.000 0.301 26 G HA3 0.715 4.677 3.960 0.003 0.000 0.301 26 G C -2.080 172.341 174.900 -0.798 0.000 1.416 26 G CA -0.565 43.973 45.100 -0.936 0.000 1.005 26 G HN 0.666 nan 8.290 nan 0.000 0.509 27 Y N 0.241 120.365 120.300 -0.294 0.000 2.598 27 Y HA 0.649 5.201 4.550 0.003 0.000 0.340 27 Y C -0.021 176.106 175.900 0.379 0.000 1.038 27 Y CA -1.103 57.081 58.100 0.141 0.000 1.100 27 Y CB 2.789 41.377 38.460 0.214 0.000 1.281 27 Y HN 0.338 nan 8.280 nan 0.000 0.488 28 V N 2.993 123.316 119.914 0.681 0.000 2.349 28 V HA 0.311 4.433 4.120 0.003 0.000 0.284 28 V C -0.561 175.817 176.094 0.473 0.000 1.014 28 V CA -0.650 61.955 62.300 0.507 0.000 0.826 28 V CB 0.487 32.554 31.823 0.406 0.000 1.009 28 V HN 0.953 nan 8.190 nan 0.000 0.431 29 D N 3.350 123.975 120.400 0.375 0.000 3.955 29 D HA -0.202 4.439 4.640 0.003 0.000 0.142 29 D C 0.378 176.881 176.300 0.337 0.000 0.877 29 D CA 1.748 55.929 54.000 0.301 0.000 1.100 29 D CB -0.390 40.610 40.800 0.333 0.000 0.533 29 D HN 0.666 nan 8.370 nan 0.000 0.546 30 D N 0.645 121.293 120.400 0.413 0.000 2.894 30 D HA 0.297 4.938 4.640 0.003 0.000 0.273 30 D C -0.568 176.215 176.300 0.806 0.000 1.328 30 D CA 0.298 54.601 54.000 0.505 0.000 0.845 30 D CB 0.303 41.287 40.800 0.307 0.000 1.072 30 D HN 0.029 nan 8.370 nan 0.000 0.484 31 T N 0.667 115.688 114.554 0.778 0.000 2.965 31 T HA 0.149 4.501 4.350 0.003 0.000 0.306 31 T C -0.259 174.688 174.700 0.412 0.000 0.991 31 T CA -0.617 61.840 62.100 0.596 0.000 1.001 31 T CB 2.413 71.602 68.868 0.535 0.000 0.984 31 T HN -0.022 nan 8.240 nan 0.000 0.446 32 Q N 3.076 122.854 119.800 -0.036 0.000 2.296 32 Q HA 0.257 4.599 4.340 0.003 0.000 0.262 32 Q C -0.174 175.667 176.000 -0.265 0.000 0.981 32 Q CA -0.142 55.271 55.803 -0.649 0.000 0.905 32 Q CB 0.315 28.523 28.738 -0.882 0.000 1.186 32 Q HN 0.832 nan 8.270 nan 0.000 0.399 33 F N 2.788 122.568 119.950 -0.284 0.000 2.740 33 F HA 0.421 4.949 4.527 0.003 0.000 0.304 33 F C -0.403 175.227 175.800 -0.284 0.000 1.098 33 F CA -0.424 57.354 58.000 -0.370 0.000 1.258 33 F CB 0.474 39.156 39.000 -0.530 0.000 1.061 33 F HN 0.242 nan 8.300 nan 0.000 0.598 34 V N 2.017 121.441 119.914 -0.817 0.000 3.078 34 V HA 0.776 4.897 4.120 0.003 0.000 0.311 34 V C -1.348 174.545 176.094 -0.336 0.000 1.138 34 V CA -0.843 61.207 62.300 -0.417 0.000 1.007 34 V CB 2.387 34.133 31.823 -0.129 0.000 1.045 34 V HN 0.552 nan 8.190 nan 0.000 0.432 35 R N 3.809 124.184 120.500 -0.208 0.000 2.634 35 R HA 0.613 4.955 4.340 0.003 0.000 0.263 35 R C -2.553 173.672 176.300 -0.125 0.000 1.060 35 R CA -0.611 55.386 56.100 -0.172 0.000 0.898 35 R CB 1.624 31.807 30.300 -0.194 0.000 1.253 35 R HN 0.705 nan 8.270 nan 0.000 0.461 36 F N 2.159 121.912 119.950 -0.329 0.000 2.581 36 F HA 0.489 5.017 4.527 0.002 0.000 0.311 36 F C -1.812 173.893 175.800 -0.158 0.000 1.113 36 F CA -0.653 57.154 58.000 -0.321 0.000 0.935 36 F CB 2.416 40.959 39.000 -0.761 0.000 1.232 36 F HN 0.709 nan 8.300 nan 0.000 0.445 37 D N 2.887 122.784 120.400 -0.837 0.000 2.476 37 D HA 0.157 4.799 4.640 0.003 0.000 0.251 37 D C 0.410 176.318 176.300 -0.653 0.000 1.291 37 D CA 0.037 53.753 54.000 -0.474 0.000 0.939 37 D CB 1.939 42.576 40.800 -0.271 0.000 1.221 37 D HN 0.536 nan 8.370 nan 0.000 0.567 38 S N 2.507 118.049 115.700 -0.263 0.000 2.537 38 S HA -0.140 4.331 4.470 0.003 0.000 0.240 38 S C 0.962 175.537 174.600 -0.042 0.000 0.981 38 S CA 0.806 58.979 58.200 -0.044 0.000 0.948 38 S CB 0.091 63.503 63.200 0.353 0.000 0.759 38 S HN 0.355 nan 8.310 nan 0.000 0.531 39 D N 1.042 121.396 120.400 -0.076 0.000 2.360 39 D HA 0.468 5.109 4.640 0.003 0.000 0.210 39 D C 0.808 177.056 176.300 -0.087 0.000 1.047 39 D CA 0.395 54.365 54.000 -0.050 0.000 0.854 39 D CB 0.465 41.249 40.800 -0.028 0.000 0.936 39 D HN 0.595 nan 8.370 nan 0.000 0.514 40 A N 0.120 122.852 122.820 -0.147 0.000 2.386 40 A HA 0.514 4.836 4.320 0.003 0.000 0.246 40 A C 1.699 179.224 177.584 -0.099 0.000 1.089 40 A CA 0.366 52.321 52.037 -0.137 0.000 0.790 40 A CB 0.350 19.235 19.000 -0.192 0.000 1.042 40 A HN 0.175 nan 8.150 nan 0.000 0.497 41 A N 0.786 123.559 122.820 -0.078 0.000 1.859 41 A HA -0.021 4.300 4.320 0.003 0.000 0.217 41 A C 1.700 179.256 177.584 -0.047 0.000 1.198 41 A CA 2.307 54.312 52.037 -0.053 0.000 0.629 41 A CB -0.694 18.278 19.000 -0.047 0.000 0.830 41 A HN 1.415 nan 8.150 nan 0.000 0.446 42 S N 0.777 116.443 115.700 -0.055 0.000 2.328 42 S HA 0.497 4.968 4.470 0.003 0.000 0.204 42 S C -2.880 171.683 174.600 -0.062 0.000 1.475 42 S CA -1.721 56.457 58.200 -0.037 0.000 1.148 42 S CB -0.077 63.110 63.200 -0.022 0.000 1.077 42 S HN 0.141 nan 8.310 nan 0.000 0.479 43 P HA 0.080 nan 4.420 nan 0.000 0.255 43 P C -0.523 176.776 177.300 -0.001 0.000 1.173 43 P CA 0.428 63.419 63.100 -0.182 0.000 0.780 43 P CB 0.102 31.750 31.700 -0.087 0.000 0.758 44 R N 2.690 123.154 120.500 -0.059 0.000 2.604 44 R HA 0.506 4.848 4.340 0.003 0.000 0.270 44 R C -0.453 175.982 176.300 0.225 0.000 1.052 44 R CA -0.810 55.399 56.100 0.181 0.000 0.902 44 R CB 1.554 31.903 30.300 0.081 0.000 1.233 44 R HN 0.547 nan 8.270 nan 0.000 0.455 45 G N 3.001 112.077 108.800 0.460 0.000 2.367 45 G HA2 0.171 4.132 3.960 0.003 0.000 0.280 45 G HA3 0.171 4.132 3.960 0.003 0.000 0.280 45 G C -0.572 174.243 174.900 -0.142 0.000 1.175 45 G CA -0.158 45.174 45.100 0.387 0.000 1.001 45 G HN 0.594 nan 8.290 nan 0.000 0.437 46 E N 3.471 123.477 120.200 -0.323 0.000 2.212 46 E HA 0.355 4.707 4.350 0.003 0.000 0.270 46 E C -2.461 173.694 176.600 -0.741 0.000 0.956 46 E CA -1.844 54.209 56.400 -0.578 0.000 0.825 46 E CB 2.098 31.598 29.700 -0.334 0.000 1.167 46 E HN 0.263 nan 8.360 nan 0.000 0.400 47 P HA 0.225 nan 4.420 nan 0.000 0.276 47 P C -0.151 176.957 177.300 -0.320 0.000 1.244 47 P CA -0.526 62.282 63.100 -0.487 0.000 0.801 47 P CB 0.748 32.272 31.700 -0.293 0.000 1.006 48 R N 0.080 120.417 120.500 -0.273 0.000 2.538 48 R HA 0.322 4.663 4.340 0.003 0.000 0.372 48 R C -0.224 175.928 176.300 -0.247 0.000 0.950 48 R CA 0.157 56.112 56.100 -0.242 0.000 1.168 48 R CB 0.751 30.904 30.300 -0.245 0.000 1.542 48 R HN 0.497 nan 8.270 nan 0.000 0.536 49 E N -0.167 119.823 120.200 -0.349 0.000 2.366 49 E HA 0.288 4.640 4.350 0.003 0.000 0.278 49 E C -2.245 174.108 176.600 -0.413 0.000 0.923 49 E CA -1.849 54.285 56.400 -0.444 0.000 0.761 49 E CB 2.891 32.083 29.700 -0.846 0.000 1.231 49 E HN -0.324 nan 8.360 nan 0.000 0.443 50 P HA -0.145 nan 4.420 nan 0.000 0.216 50 P C 1.186 178.492 177.300 0.011 0.000 1.153 50 P CA 1.412 64.482 63.100 -0.051 0.000 0.858 50 P CB -0.124 31.606 31.700 0.049 0.000 0.789 51 W N -0.098 121.249 121.300 0.078 0.000 2.747 51 W HA 0.037 4.698 4.660 0.001 0.000 0.244 51 W C 0.147 176.740 176.519 0.123 0.000 1.270 51 W CA 0.540 57.936 57.345 0.086 0.000 1.333 51 W CB -1.367 28.130 29.460 0.062 0.000 1.139 51 W HN -0.075 nan 8.180 nan 0.000 0.662 52 V N -2.699 117.214 119.914 -0.001 0.000 3.432 52 V HA 0.171 4.293 4.120 0.003 0.000 0.298 52 V C 1.671 177.994 176.094 0.381 0.000 1.464 52 V CA 0.024 62.438 62.300 0.190 0.000 1.046 52 V CB -0.166 31.735 31.823 0.131 0.000 0.887 52 V HN 0.001 nan 8.190 nan 0.000 0.441 53 E N 2.031 122.376 120.200 0.243 0.000 2.051 53 E HA -0.206 4.146 4.350 0.003 0.000 0.189 53 E C 2.085 178.843 176.600 0.264 0.000 0.979 53 E CA 1.427 57.995 56.400 0.281 0.000 0.803 53 E CB -0.135 29.650 29.700 0.142 0.000 0.761 53 E HN 0.881 nan 8.360 nan 0.000 0.451 54 Q N 1.030 120.944 119.800 0.190 0.000 2.449 54 Q HA -0.193 4.149 4.340 0.003 0.000 0.214 54 Q C 1.367 177.433 176.000 0.111 0.000 0.986 54 Q CA 1.107 56.995 55.803 0.143 0.000 0.893 54 Q CB -0.148 28.667 28.738 0.129 0.000 0.940 54 Q HN 0.181 nan 8.270 nan 0.000 0.477 55 E N 1.019 121.281 120.200 0.103 0.000 2.152 55 E HA 0.047 4.398 4.350 0.003 0.000 0.192 55 E C 1.105 177.697 176.600 -0.015 0.000 0.983 55 E CA 0.982 57.328 56.400 -0.091 0.000 0.818 55 E CB -0.224 29.194 29.700 -0.469 0.000 0.758 55 E HN 0.508 nan 8.360 nan 0.000 0.467 56 G N 1.516 110.396 108.800 0.134 0.000 2.699 56 G HA2 -0.161 3.800 3.960 0.003 0.000 0.686 56 G HA3 -0.161 3.800 3.960 0.003 0.000 0.686 56 G C -2.018 173.030 174.900 0.247 0.000 1.301 56 G CA -0.240 44.970 45.100 0.183 0.000 0.816 56 G HN -0.066 nan 8.290 nan 0.000 0.595 57 P HA -0.082 nan 4.420 nan 0.000 0.220 57 P C 1.177 178.595 177.300 0.197 0.000 1.148 57 P CA 1.705 64.967 63.100 0.270 0.000 0.803 57 P CB 0.221 32.035 31.700 0.190 0.000 0.782 58 E N -1.494 118.791 120.200 0.142 0.000 2.107 58 E HA -0.172 4.180 4.350 0.003 0.000 0.191 58 E C 2.057 178.707 176.600 0.083 0.000 0.982 58 E CA 0.476 56.938 56.400 0.103 0.000 0.809 58 E CB -0.388 29.366 29.700 0.090 0.000 0.756 58 E HN 0.150 nan 8.360 nan 0.000 0.459 59 Y N -0.255 119.983 120.300 -0.103 0.000 2.109 59 Y HA -0.224 4.328 4.550 0.002 0.000 0.285 59 Y C 1.464 177.189 175.900 -0.292 0.000 1.131 59 Y CA 1.736 59.666 58.100 -0.284 0.000 1.121 59 Y CB -0.615 37.546 38.460 -0.498 0.000 0.987 59 Y HN 0.101 nan 8.280 nan 0.000 0.495 60 W N 0.628 121.976 121.300 0.080 0.000 2.538 60 W HA -0.139 4.524 4.660 0.005 0.000 0.254 60 W C 1.657 178.164 176.519 -0.020 0.000 1.249 60 W CA 0.622 57.969 57.345 0.004 0.000 1.253 60 W CB -0.057 29.473 29.460 0.117 0.000 1.130 60 W HN 0.146 nan 8.180 nan 0.000 0.618 61 D N -0.429 120.057 120.400 0.144 0.000 2.149 61 D HA -0.068 4.574 4.640 0.003 0.000 0.206 61 D C 2.103 178.400 176.300 -0.005 0.000 0.967 61 D CA 1.121 55.176 54.000 0.091 0.000 0.848 61 D CB -0.220 40.626 40.800 0.077 0.000 0.998 61 D HN 0.058 nan 8.370 nan 0.000 0.474 62 R N 0.402 120.846 120.500 -0.092 0.000 2.092 62 R HA -0.078 4.264 4.340 0.003 0.000 0.231 62 R C 2.025 178.173 176.300 -0.252 0.000 1.119 62 R CA 0.899 56.904 56.100 -0.158 0.000 0.970 62 R CB -0.095 30.099 30.300 -0.175 0.000 0.864 62 R HN 0.065 nan 8.270 nan 0.000 0.440 63 E N 0.283 120.277 120.200 -0.344 0.000 2.038 63 E HA -0.131 4.221 4.350 0.003 0.000 0.195 63 E C 1.901 178.295 176.600 -0.343 0.000 1.000 63 E CA 1.774 57.927 56.400 -0.411 0.000 0.803 63 E CB -0.300 29.231 29.700 -0.281 0.000 0.750 63 E HN 0.143 nan 8.360 nan 0.000 0.448 64 T N 1.029 115.575 114.554 -0.014 0.000 2.803 64 T HA -0.159 4.192 4.350 0.003 0.000 0.269 64 T C 1.536 176.205 174.700 -0.050 0.000 1.052 64 T CA 1.244 63.416 62.100 0.120 0.000 1.136 64 T CB -0.138 68.875 68.868 0.241 0.000 0.864 64 T HN 0.119 nan 8.240 nan 0.000 0.467 65 Q N 0.912 120.646 119.800 -0.109 0.000 2.172 65 Q HA 0.055 4.396 4.340 0.003 0.000 0.200 65 Q C 2.244 178.113 176.000 -0.219 0.000 0.964 65 Q CA 1.081 56.810 55.803 -0.123 0.000 0.855 65 Q CB -0.210 28.470 28.738 -0.097 0.000 0.918 65 Q HN 0.530 nan 8.270 nan 0.000 0.444 66 K N -0.194 120.005 120.400 -0.335 0.000 2.009 66 K HA -0.165 4.157 4.320 0.003 0.000 0.210 66 K C 2.138 178.483 176.600 -0.425 0.000 1.049 66 K CA 1.515 57.559 56.287 -0.404 0.000 0.929 66 K CB -0.299 31.870 32.500 -0.552 0.000 0.714 66 K HN 0.121 nan 8.250 nan 0.000 0.440 67 Y N 1.582 121.599 120.300 -0.472 0.000 2.049 67 Y HA -0.215 4.337 4.550 0.003 0.000 0.277 67 Y C 2.132 177.513 175.900 -0.866 0.000 1.143 67 Y CA 1.200 58.796 58.100 -0.841 0.000 1.115 67 Y CB -0.645 36.861 38.460 -1.590 0.000 0.975 67 Y HN -0.027 nan 8.280 nan 0.000 0.487 68 K N -0.311 119.819 120.400 -0.450 0.000 2.173 68 K HA -0.271 4.050 4.320 0.003 0.000 0.207 68 K C 2.220 178.686 176.600 -0.223 0.000 1.046 68 K CA 1.671 57.836 56.287 -0.203 0.000 0.929 68 K CB -0.230 32.264 32.500 -0.011 0.000 0.720 68 K HN 0.063 nan 8.250 nan 0.000 0.453 69 R N 1.601 121.959 120.500 -0.237 0.000 2.092 69 R HA -0.123 4.218 4.340 0.003 0.000 0.231 69 R C 2.166 178.340 176.300 -0.210 0.000 1.119 69 R CA 1.567 57.557 56.100 -0.185 0.000 0.970 69 R CB -0.446 29.757 30.300 -0.162 0.000 0.864 69 R HN 0.096 nan 8.270 nan 0.000 0.440 70 Q N -0.097 119.515 119.800 -0.313 0.000 2.020 70 Q HA 0.102 4.444 4.340 0.003 0.000 0.198 70 Q C 1.909 177.684 176.000 -0.376 0.000 0.974 70 Q CA 2.229 57.861 55.803 -0.287 0.000 0.829 70 Q CB -0.613 27.963 28.738 -0.270 0.000 0.894 70 Q HN 0.335 nan 8.270 nan 0.000 0.433 71 A N 0.305 122.650 122.820 -0.791 0.000 1.927 71 A HA -0.327 3.994 4.320 0.003 0.000 0.220 71 A C 2.037 179.548 177.584 -0.122 0.000 1.185 71 A CA 2.107 53.837 52.037 -0.511 0.000 0.639 71 A CB -0.725 18.028 19.000 -0.412 0.000 0.820 71 A HN 0.599 nan 8.150 nan 0.000 0.451 72 Q N -1.085 118.643 119.800 -0.121 0.000 2.123 72 Q HA 0.029 4.371 4.340 0.003 0.000 0.199 72 Q C 2.425 178.409 176.000 -0.027 0.000 0.966 72 Q CA 1.117 56.894 55.803 -0.044 0.000 0.845 72 Q CB -0.334 28.377 28.738 -0.046 0.000 0.907 72 Q HN 0.704 nan 8.270 nan 0.000 0.439 73 A N 1.395 124.188 122.820 -0.045 0.000 1.898 73 A HA -0.197 4.124 4.320 0.003 0.000 0.216 73 A C 1.497 179.091 177.584 0.016 0.000 1.181 73 A CA 1.617 53.645 52.037 -0.016 0.000 0.620 73 A CB -0.384 18.605 19.000 -0.018 0.000 0.819 73 A HN 0.202 nan 8.150 nan 0.000 0.442 74 D N -0.763 119.667 120.400 0.050 0.000 2.351 74 D HA -0.130 4.511 4.640 0.003 0.000 0.216 74 D C 1.899 178.235 176.300 0.060 0.000 0.968 74 D CA 0.666 54.723 54.000 0.094 0.000 0.899 74 D CB -0.293 40.638 40.800 0.218 0.000 0.907 74 D HN 0.548 nan 8.370 nan 0.000 0.514 75 R N 0.803 121.330 120.500 0.044 0.000 2.073 75 R HA -0.122 4.219 4.340 0.003 0.000 0.234 75 R C 2.116 178.416 176.300 0.001 0.000 1.134 75 R CA 1.587 57.707 56.100 0.034 0.000 0.952 75 R CB -0.154 30.165 30.300 0.031 0.000 0.850 75 R HN 0.231 nan 8.270 nan 0.000 0.433 76 V N -0.524 119.381 119.914 -0.015 0.000 2.951 76 V HA -0.017 4.104 4.120 0.003 0.000 0.255 76 V C 1.481 177.523 176.094 -0.087 0.000 1.088 76 V CA 1.271 63.543 62.300 -0.046 0.000 1.109 76 V CB -0.397 31.402 31.823 -0.039 0.000 0.724 76 V HN 0.210 nan 8.190 nan 0.000 0.471 77 N N 1.367 120.025 118.700 -0.069 0.000 2.039 77 N HA -0.038 4.703 4.740 0.003 0.000 0.193 77 N C 1.824 177.213 175.510 -0.202 0.000 1.044 77 N CA 2.236 55.214 53.050 -0.119 0.000 0.847 77 N CB -0.602 37.852 38.487 -0.054 0.000 1.030 77 N HN 0.486 nan 8.380 nan 0.000 0.422 78 L N 0.683 121.826 121.223 -0.133 0.000 2.081 78 L HA -0.170 4.171 4.340 0.003 0.000 0.212 78 L C 2.535 179.312 176.870 -0.155 0.000 1.080 78 L CA 1.124 55.877 54.840 -0.144 0.000 0.754 78 L CB -0.292 41.756 42.059 -0.017 0.000 0.893 78 L HN 0.145 nan 8.230 nan 0.000 0.433 79 R N 0.624 121.053 120.500 -0.119 0.000 2.096 79 R HA -0.151 4.191 4.340 0.003 0.000 0.235 79 R C 2.173 178.341 176.300 -0.220 0.000 1.127 79 R CA 1.480 57.510 56.100 -0.116 0.000 0.968 79 R CB -0.111 30.142 30.300 -0.078 0.000 0.861 79 R HN 0.197 nan 8.270 nan 0.000 0.440 80 K N -0.092 120.116 120.400 -0.321 0.000 2.103 80 K HA -0.037 4.284 4.320 0.003 0.000 0.204 80 K C 1.990 178.065 176.600 -0.875 0.000 1.052 80 K CA 1.353 57.295 56.287 -0.575 0.000 0.945 80 K CB -0.090 32.076 32.500 -0.556 0.000 0.722 80 K HN 0.197 nan 8.250 nan 0.000 0.443 81 L N 0.425 121.263 121.223 -0.641 0.000 2.046 81 L HA -0.197 4.144 4.340 0.003 0.000 0.208 81 L C 2.503 179.240 176.870 -0.221 0.000 1.077 81 L CA 1.278 55.785 54.840 -0.557 0.000 0.747 81 L CB -0.364 41.148 42.059 -0.911 0.000 0.896 81 L HN 0.149 nan 8.230 nan 0.000 0.432 82 R N -0.161 120.236 120.500 -0.172 0.000 2.096 82 R HA -0.172 4.170 4.340 0.003 0.000 0.240 82 R C 2.345 178.621 176.300 -0.039 0.000 1.139 82 R CA 1.494 57.567 56.100 -0.045 0.000 0.952 82 R CB -0.815 29.471 30.300 -0.023 0.000 0.854 82 R HN 0.479 nan 8.270 nan 0.000 0.436 83 G N 0.114 108.822 108.800 -0.154 0.000 2.459 83 G HA2 -0.273 3.689 3.960 0.003 0.000 0.217 83 G HA3 -0.273 3.689 3.960 0.003 0.000 0.217 83 G C 0.925 175.816 174.900 -0.014 0.000 1.183 83 G CA 0.803 45.834 45.100 -0.116 0.000 0.776 83 G HN 0.244 nan 8.290 nan 0.000 0.552 84 Y N -0.104 120.113 120.300 -0.138 0.000 2.165 84 Y HA -0.060 4.492 4.550 0.003 0.000 0.286 84 Y C 1.989 177.700 175.900 -0.315 0.000 1.155 84 Y CA 0.199 58.136 58.100 -0.272 0.000 1.164 84 Y CB -0.905 37.300 38.460 -0.424 0.000 0.978 84 Y HN 0.313 nan 8.280 nan 0.000 0.513 85 Y N 0.102 120.496 120.300 0.157 0.000 2.583 85 Y HA 0.164 4.716 4.550 0.003 0.000 0.294 85 Y C 0.830 176.758 175.900 0.047 0.000 1.170 85 Y CA -0.579 57.582 58.100 0.101 0.000 1.265 85 Y CB -0.918 37.610 38.460 0.113 0.000 1.119 85 Y HN 0.199 nan 8.280 nan 0.000 0.522 86 N N 1.799 120.581 118.700 0.136 0.000 2.686 86 N HA -0.254 4.487 4.740 0.003 0.000 0.261 86 N C -0.764 174.797 175.510 0.085 0.000 1.001 86 N CA 0.045 53.146 53.050 0.086 0.000 0.764 86 N CB -0.347 38.184 38.487 0.073 0.000 0.898 86 N HN 0.553 nan 8.380 nan 0.000 0.544 87 Q N 0.282 120.131 119.800 0.081 0.000 2.257 87 Q HA 0.434 4.776 4.340 0.003 0.000 0.262 87 Q C 0.245 176.293 176.000 0.079 0.000 0.997 87 Q CA -0.722 55.127 55.803 0.075 0.000 0.873 87 Q CB 1.647 30.407 28.738 0.037 0.000 1.312 87 Q HN 0.448 nan 8.270 nan 0.000 0.450 88 S N -0.327 115.430 115.700 0.095 0.000 2.661 88 S HA 0.096 4.568 4.470 0.003 0.000 0.265 88 S C 0.476 175.139 174.600 0.104 0.000 1.225 88 S CA -0.544 57.704 58.200 0.080 0.000 0.986 88 S CB 0.612 63.850 63.200 0.063 0.000 1.008 88 S HN 0.781 nan 8.310 nan 0.000 0.565 89 E N -0.629 119.616 120.200 0.074 0.000 2.451 89 E HA 0.130 4.481 4.350 0.003 0.000 0.194 89 E C -0.546 176.087 176.600 0.055 0.000 1.027 89 E CA -0.229 56.215 56.400 0.073 0.000 0.914 89 E CB -0.211 29.522 29.700 0.055 0.000 1.054 89 E HN 0.605 nan 8.360 nan 0.000 0.461 90 D N 1.411 121.838 120.400 0.046 0.000 2.346 90 D HA 0.040 4.682 4.640 0.003 0.000 0.206 90 D C 0.921 177.216 176.300 -0.009 0.000 1.001 90 D CA 0.427 54.445 54.000 0.030 0.000 0.871 90 D CB 0.388 41.206 40.800 0.031 0.000 0.943 90 D HN 0.260 nan 8.370 nan 0.000 0.518 91 G N 0.213 108.972 108.800 -0.069 0.000 2.412 91 G HA2 0.332 4.293 3.960 0.003 0.000 0.318 91 G HA3 0.332 4.293 3.960 0.003 0.000 0.318 91 G C -0.582 174.000 174.900 -0.530 0.000 1.146 91 G CA -0.352 44.592 45.100 -0.261 0.000 0.882 91 G HN 0.009 nan 8.290 nan 0.000 0.501 92 S N 0.435 115.743 115.700 -0.654 0.000 2.452 92 S HA 0.422 4.894 4.470 0.003 0.000 0.284 92 S C -0.308 173.754 174.600 -0.897 0.000 1.171 92 S CA -0.762 56.909 58.200 -0.881 0.000 1.064 92 S CB -0.043 62.280 63.200 -1.461 0.000 0.967 92 S HN 0.552 nan 8.310 nan 0.000 0.484 93 H N 2.491 121.385 119.070 -0.293 0.000 2.651 93 H HA 0.536 5.093 4.556 0.003 0.000 0.353 93 H C -0.300 174.966 175.328 -0.103 0.000 1.178 93 H CA -0.560 55.400 56.048 -0.148 0.000 1.224 93 H CB 1.752 31.556 29.762 0.070 0.000 1.702 93 H HN 0.518 nan 8.280 nan 0.000 0.550 94 T N 2.016 116.643 114.554 0.121 0.000 2.861 94 T HA 0.387 4.739 4.350 0.003 0.000 0.287 94 T C -0.243 174.600 174.700 0.237 0.000 1.003 94 T CA -0.674 61.484 62.100 0.096 0.000 0.977 94 T CB 1.389 70.261 68.868 0.007 0.000 0.996 94 T HN 0.227 nan 8.240 nan 0.000 0.448 95 L N 3.125 124.454 121.223 0.177 0.000 2.349 95 L HA 0.534 4.876 4.340 0.003 0.000 0.278 95 L C -0.791 176.179 176.870 0.167 0.000 0.996 95 L CA -0.526 54.427 54.840 0.189 0.000 0.825 95 L CB 1.571 43.709 42.059 0.132 0.000 1.243 95 L HN 0.636 nan 8.230 nan 0.000 0.412 96 Q N 4.218 124.135 119.800 0.195 0.000 2.345 96 Q HA 0.588 4.929 4.340 0.003 0.000 0.268 96 Q C -1.185 174.923 176.000 0.180 0.000 1.054 96 Q CA -0.758 55.136 55.803 0.151 0.000 0.835 96 Q CB 3.159 31.965 28.738 0.113 0.000 1.339 96 Q HN 0.459 nan 8.270 nan 0.000 0.447 97 R N 2.363 122.926 120.500 0.105 0.000 2.604 97 R HA 0.532 4.874 4.340 0.003 0.000 0.281 97 R C -1.804 174.495 176.300 -0.002 0.000 1.020 97 R CA -0.560 55.511 56.100 -0.049 0.000 0.899 97 R CB 1.651 31.952 30.300 0.001 0.000 1.205 97 R HN 0.598 nan 8.270 nan 0.000 0.450 98 M N 6.164 125.731 119.600 -0.055 0.000 2.267 98 M HA 0.391 4.872 4.480 0.003 0.000 0.289 98 M C -2.084 174.230 176.300 0.024 0.000 1.043 98 M CA -0.612 54.670 55.300 -0.031 0.000 0.928 98 M CB 1.493 34.164 32.600 0.119 0.000 1.613 98 M HN 0.625 nan 8.290 nan 0.000 0.450 99 F N 1.969 121.927 119.950 0.013 0.000 2.643 99 F HA 0.999 5.528 4.527 0.002 0.000 0.314 99 F C -0.464 175.459 175.800 0.205 0.000 1.096 99 F CA -0.300 57.780 58.000 0.133 0.000 0.953 99 F CB 1.417 40.479 39.000 0.104 0.000 1.345 99 F HN 0.796 nan 8.300 nan 0.000 0.468 100 G N -0.637 108.542 108.800 0.631 0.000 2.317 100 G HA2 0.513 4.475 3.960 0.003 0.000 0.293 100 G HA3 0.513 4.475 3.960 0.003 0.000 0.293 100 G C -2.119 173.080 174.900 0.498 0.000 1.287 100 G CA -0.406 45.011 45.100 0.527 0.000 0.850 100 G HN 1.815 nan 8.290 nan 0.000 0.515 101 c N -0.418 118.414 118.600 0.388 0.000 2.642 101 c HA 0.781 5.353 4.570 0.003 0.000 0.344 101 c C -1.086 173.148 174.090 0.240 0.000 1.110 101 c CA -1.399 55.094 56.329 0.272 0.000 1.298 101 c CB 1.258 43.888 42.510 0.199 0.000 1.827 101 c HN 0.710 nan 8.230 nan 0.000 0.467 102 D N 1.924 122.448 120.400 0.207 0.000 2.175 102 D HA 0.591 5.232 4.640 0.003 0.000 0.248 102 D C -0.784 175.586 176.300 0.117 0.000 1.047 102 D CA -0.055 54.054 54.000 0.181 0.000 0.883 102 D CB 2.103 43.023 40.800 0.201 0.000 1.180 102 D HN 0.442 nan 8.370 nan 0.000 0.438 103 L N 1.742 123.036 121.223 0.118 0.000 2.319 103 L HA 0.355 4.697 4.340 0.003 0.000 0.281 103 L C 1.036 177.950 176.870 0.073 0.000 1.005 103 L CA -0.376 54.519 54.840 0.092 0.000 0.828 103 L CB 1.501 43.629 42.059 0.115 0.000 1.227 103 L HN 0.403 nan 8.230 nan 0.000 0.415 104 G N 3.901 112.729 108.800 0.045 0.000 2.647 104 G HA2 0.193 4.154 3.960 0.003 0.000 0.271 104 G HA3 0.193 4.154 3.960 0.003 0.000 0.271 104 G C -1.708 173.210 174.900 0.031 0.000 1.300 104 G CA -0.597 44.520 45.100 0.028 0.000 0.997 104 G HN 0.596 nan 8.290 nan 0.000 0.533 105 P HA -0.137 nan 4.420 nan 0.000 0.217 105 P C 1.470 178.786 177.300 0.027 0.000 1.151 105 P CA 1.796 64.904 63.100 0.014 0.000 0.849 105 P CB 0.091 31.791 31.700 0.000 0.000 0.787 106 D N -1.828 118.583 120.400 0.019 0.000 2.084 106 D HA -0.041 4.601 4.640 0.003 0.000 0.199 106 D C 1.612 177.924 176.300 0.021 0.000 0.981 106 D CA 1.971 55.979 54.000 0.015 0.000 0.841 106 D CB -0.849 39.954 40.800 0.005 0.000 0.997 106 D HN 0.289 nan 8.370 nan 0.000 0.454 107 G N -0.464 108.349 108.800 0.023 0.000 3.732 107 G HA2 -0.086 3.876 3.960 0.003 0.000 0.220 107 G HA3 -0.086 3.876 3.960 0.003 0.000 0.220 107 G C 0.208 175.115 174.900 0.011 0.000 0.903 107 G CA -0.550 44.563 45.100 0.022 0.000 0.896 107 G HN 0.118 nan 8.290 nan 0.000 0.685 108 R N 0.054 120.558 120.500 0.008 0.000 2.577 108 R HA 0.444 4.786 4.340 0.003 0.000 0.269 108 R C 0.020 176.324 176.300 0.008 0.000 1.084 108 R CA -0.820 55.280 56.100 0.000 0.000 1.163 108 R CB 0.984 31.281 30.300 -0.005 0.000 1.100 108 R HN 0.268 nan 8.270 nan 0.000 0.547 109 L N 2.928 124.151 121.223 -0.000 0.000 2.565 109 L HA 0.014 4.356 4.340 0.003 0.000 0.275 109 L C 1.149 178.016 176.870 -0.005 0.000 1.137 109 L CA 0.652 55.494 54.840 0.003 0.000 0.915 109 L CB -0.170 41.883 42.059 -0.009 0.000 1.232 109 L HN 0.622 nan 8.230 nan 0.000 0.473 110 L N 4.437 125.663 121.223 0.005 0.000 2.095 110 L HA 0.130 4.472 4.340 0.003 0.000 0.204 110 L C 0.930 177.778 176.870 -0.037 0.000 1.080 110 L CA 0.588 55.425 54.840 -0.004 0.000 0.759 110 L CB 0.136 42.206 42.059 0.017 0.000 0.914 110 L HN 0.812 nan 8.230 nan 0.000 0.439 111 R N -1.468 118.997 120.500 -0.059 0.000 2.663 111 R HA 0.464 4.806 4.340 0.003 0.000 0.267 111 R C -1.279 174.871 176.300 -0.250 0.000 1.038 111 R CA -0.232 55.755 56.100 -0.189 0.000 0.886 111 R CB 1.662 31.796 30.300 -0.276 0.000 1.249 111 R HN 0.044 nan 8.270 nan 0.000 0.463 112 G N 1.756 110.344 108.800 -0.353 0.000 2.524 112 G HA2 0.638 4.600 3.960 0.003 0.000 0.310 112 G HA3 0.638 4.600 3.960 0.003 0.000 0.310 112 G C -1.880 172.804 174.900 -0.360 0.000 1.279 112 G CA -0.367 44.608 45.100 -0.208 0.000 0.974 112 G HN 0.355 nan 8.290 nan 0.000 0.484 113 Y N -0.102 120.310 120.300 0.185 0.000 2.545 113 Y HA 0.612 5.164 4.550 0.002 0.000 0.348 113 Y C 0.298 176.355 175.900 0.262 0.000 1.002 113 Y CA -1.115 57.100 58.100 0.193 0.000 1.039 113 Y CB 2.877 41.437 38.460 0.166 0.000 1.271 113 Y HN 0.545 nan 8.280 nan 0.000 0.467 114 N N 2.018 120.977 118.700 0.432 0.000 3.354 114 N HA 0.064 4.805 4.740 0.003 0.000 0.196 114 N C -2.070 173.662 175.510 0.371 0.000 1.486 114 N CA -0.319 52.960 53.050 0.382 0.000 0.768 114 N CB 0.642 39.373 38.487 0.406 0.000 1.625 114 N HN 0.868 nan 8.380 nan 0.000 0.636 115 Q N 1.686 121.574 119.800 0.147 0.000 2.394 115 Q HA 0.511 4.853 4.340 0.003 0.000 0.273 115 Q C -1.471 174.455 176.000 -0.123 0.000 1.089 115 Q CA -0.657 55.265 55.803 0.198 0.000 0.812 115 Q CB 1.695 30.597 28.738 0.272 0.000 1.353 115 Q HN 0.162 nan 8.270 nan 0.000 0.438 116 F N 0.357 120.527 119.950 0.367 0.000 2.508 116 F HA 0.775 5.304 4.527 0.002 0.000 0.325 116 F C -0.230 175.772 175.800 0.336 0.000 1.090 116 F CA -0.817 57.394 58.000 0.352 0.000 0.945 116 F CB 2.352 41.601 39.000 0.416 0.000 1.156 116 F HN 0.775 nan 8.300 nan 0.000 0.463 117 A N 2.179 125.254 122.820 0.424 0.000 2.356 117 A HA 0.655 4.976 4.320 0.003 0.000 0.310 117 A C -2.270 175.506 177.584 0.320 0.000 1.075 117 A CA -0.607 51.631 52.037 0.334 0.000 0.746 117 A CB 0.916 20.041 19.000 0.208 0.000 1.221 117 A HN 0.640 nan 8.150 nan 0.000 0.443 118 Y N 2.196 122.560 120.300 0.107 0.000 2.356 118 Y HA 0.405 4.956 4.550 0.003 0.000 0.334 118 Y C -0.137 175.739 175.900 -0.039 0.000 0.958 118 Y CA -1.156 56.930 58.100 -0.022 0.000 1.196 118 Y CB 0.466 38.845 38.460 -0.135 0.000 1.137 118 Y HN 0.896 nan 8.280 nan 0.000 0.485 119 D N 4.482 124.796 120.400 -0.142 0.000 2.907 119 D HA -0.172 4.470 4.640 0.003 0.000 0.226 119 D C 1.137 177.360 176.300 -0.127 0.000 1.141 119 D CA 1.632 55.483 54.000 -0.248 0.000 0.779 119 D CB -1.241 39.248 40.800 -0.519 0.000 1.095 119 D HN 1.185 nan 8.370 nan 0.000 0.430 120 G N -1.117 107.662 108.800 -0.036 0.000 2.176 120 G HA2 -0.318 3.644 3.960 0.003 0.000 0.253 120 G HA3 -0.318 3.644 3.960 0.003 0.000 0.253 120 G C 0.220 175.124 174.900 0.007 0.000 0.979 120 G CA 0.664 45.754 45.100 -0.016 0.000 0.641 120 G HN 0.314 nan 8.290 nan 0.000 0.530 121 K N 1.078 121.491 120.400 0.021 0.000 2.316 121 K HA 0.438 4.760 4.320 0.003 0.000 0.251 121 K C -0.537 176.151 176.600 0.147 0.000 0.934 121 K CA -0.963 55.359 56.287 0.057 0.000 0.802 121 K CB 1.428 33.939 32.500 0.018 0.000 1.171 121 K HN 0.099 nan 8.250 nan 0.000 0.426 122 D N 1.298 121.790 120.400 0.155 0.000 2.548 122 D HA -0.136 4.505 4.640 0.003 0.000 0.231 122 D C 0.505 176.986 176.300 0.301 0.000 1.142 122 D CA 0.717 54.845 54.000 0.213 0.000 0.866 122 D CB 0.383 41.281 40.800 0.163 0.000 1.190 122 D HN 0.501 nan 8.370 nan 0.000 0.469 123 Y N 1.911 122.338 120.300 0.212 0.000 2.769 123 Y HA 0.405 4.957 4.550 0.002 0.000 0.266 123 Y C -0.004 175.987 175.900 0.152 0.000 1.091 123 Y CA -0.001 58.222 58.100 0.205 0.000 1.272 123 Y CB 0.729 39.337 38.460 0.247 0.000 1.469 123 Y HN 0.432 nan 8.280 nan 0.000 0.475 124 I N 0.612 121.295 120.570 0.188 0.000 2.785 124 I HA 0.622 4.794 4.170 0.003 0.000 0.293 124 I C -2.003 174.389 176.117 0.459 0.000 1.446 124 I CA -0.838 60.522 61.300 0.101 0.000 1.028 124 I CB 1.974 39.806 38.000 -0.281 0.000 1.349 124 I HN 0.138 nan 8.210 nan 0.000 0.438 125 A N 5.970 129.096 122.820 0.510 0.000 2.520 125 A HA 0.692 5.014 4.320 0.003 0.000 0.298 125 A C -1.875 176.151 177.584 0.736 0.000 1.051 125 A CA -0.522 51.888 52.037 0.620 0.000 0.690 125 A CB 1.714 20.952 19.000 0.397 0.000 1.281 125 A HN 0.641 nan 8.150 nan 0.000 0.402 126 L N 1.981 123.594 121.223 0.650 0.000 2.360 126 L HA 0.282 4.624 4.340 0.003 0.000 0.276 126 L C 0.346 177.263 176.870 0.078 0.000 1.121 126 L CA 0.317 55.223 54.840 0.111 0.000 0.845 126 L CB -0.087 41.950 42.059 -0.037 0.000 1.143 126 L HN 0.809 nan 8.230 nan 0.000 0.452 127 N N 2.677 121.358 118.700 -0.031 0.000 2.288 127 N HA -0.005 4.737 4.740 0.003 0.000 0.237 127 N C 0.779 176.264 175.510 -0.041 0.000 1.311 127 N CA 0.098 53.149 53.050 0.001 0.000 0.909 127 N CB 0.318 38.797 38.487 -0.015 0.000 1.167 127 N HN 0.745 nan 8.380 nan 0.000 0.476 128 E N 0.275 120.458 120.200 -0.028 0.000 2.160 128 E HA -0.254 4.097 4.350 0.003 0.000 0.195 128 E C 0.467 177.019 176.600 -0.080 0.000 0.991 128 E CA 1.564 57.926 56.400 -0.064 0.000 0.810 128 E CB -0.013 29.663 29.700 -0.041 0.000 0.742 128 E HN 0.689 nan 8.360 nan 0.000 0.466 129 D N -0.304 120.054 120.400 -0.071 0.000 2.378 129 D HA -0.127 4.515 4.640 0.003 0.000 0.227 129 D C 0.892 177.131 176.300 -0.102 0.000 1.012 129 D CA 0.364 54.319 54.000 -0.075 0.000 0.905 129 D CB -0.296 40.466 40.800 -0.062 0.000 0.895 129 D HN 0.320 nan 8.370 nan 0.000 0.532 130 L N -1.531 119.612 121.223 -0.134 0.000 3.976 130 L HA -0.312 4.030 4.340 0.003 0.000 0.418 130 L C 1.002 177.741 176.870 -0.218 0.000 1.177 130 L CA 0.616 55.352 54.840 -0.174 0.000 0.968 130 L CB -1.532 40.459 42.059 -0.113 0.000 1.933 130 L HN 0.277 nan 8.230 nan 0.000 0.976 131 R N -1.206 119.157 120.500 -0.227 0.000 2.517 131 R HA 0.219 4.561 4.340 0.003 0.000 0.265 131 R C 0.517 176.660 176.300 -0.260 0.000 0.921 131 R CA 0.767 56.742 56.100 -0.208 0.000 1.054 131 R CB 1.156 31.388 30.300 -0.112 0.000 1.340 131 R HN 0.464 nan 8.270 nan 0.000 0.551 132 S N -1.099 114.410 115.700 -0.319 0.000 2.627 132 S HA 0.555 5.027 4.470 0.003 0.000 0.283 132 S C -0.989 173.407 174.600 -0.340 0.000 1.127 132 S CA -1.026 57.017 58.200 -0.262 0.000 0.863 132 S CB 1.456 64.614 63.200 -0.070 0.000 1.121 132 S HN 0.169 nan 8.310 nan 0.000 0.479 133 W N 0.345 121.705 121.300 0.099 0.000 2.848 133 W HA 0.704 5.365 4.660 0.002 0.000 0.396 133 W C -0.244 176.320 176.519 0.073 0.000 1.553 133 W CA -0.668 56.748 57.345 0.118 0.000 1.488 133 W CB 0.887 30.430 29.460 0.139 0.000 1.732 133 W HN 0.615 nan 8.180 nan 0.000 0.681 134 T N 1.252 116.032 114.554 0.377 0.000 3.509 134 T HA 0.468 4.820 4.350 0.003 0.000 0.330 134 T C -0.829 173.939 174.700 0.114 0.000 0.851 134 T CA -0.623 61.594 62.100 0.194 0.000 1.057 134 T CB 0.280 69.254 68.868 0.176 0.000 1.023 134 T HN 0.535 nan 8.240 nan 0.000 0.470 135 A N 1.783 124.612 122.820 0.015 0.000 2.366 135 A HA 0.751 5.072 4.320 0.003 0.000 0.272 135 A C 1.470 179.015 177.584 -0.066 0.000 1.135 135 A CA -0.151 51.813 52.037 -0.121 0.000 0.804 135 A CB 0.320 19.195 19.000 -0.208 0.000 1.064 135 A HN 0.982 nan 8.150 nan 0.000 0.499 136 A N 2.237 125.018 122.820 -0.064 0.000 2.119 136 A HA 0.317 4.639 4.320 0.003 0.000 0.217 136 A C 0.592 178.190 177.584 0.023 0.000 1.153 136 A CA 1.584 53.632 52.037 0.019 0.000 0.692 136 A CB -0.497 18.554 19.000 0.085 0.000 0.799 136 A HN 1.023 nan 8.150 nan 0.000 0.458 137 D N -6.087 114.298 120.400 -0.024 0.000 2.792 137 D HA 0.229 4.871 4.640 0.003 0.000 0.335 137 D C 0.397 176.650 176.300 -0.078 0.000 1.353 137 D CA 0.100 54.100 54.000 -0.000 0.000 0.839 137 D CB -0.224 40.641 40.800 0.110 0.000 1.396 137 D HN -0.233 nan 8.370 nan 0.000 0.479 138 T N -0.635 113.879 114.554 -0.067 0.000 2.720 138 T HA -0.101 4.251 4.350 0.003 0.000 0.268 138 T C 1.880 176.441 174.700 -0.233 0.000 1.037 138 T CA 2.185 64.208 62.100 -0.128 0.000 1.144 138 T CB -0.630 68.182 68.868 -0.093 0.000 0.864 138 T HN 0.544 nan 8.240 nan 0.000 0.444 139 A N 1.632 124.296 122.820 -0.260 0.000 1.858 139 A HA 0.133 4.455 4.320 0.003 0.000 0.216 139 A C 2.603 179.925 177.584 -0.437 0.000 1.190 139 A CA 1.820 53.590 52.037 -0.446 0.000 0.617 139 A CB -1.204 17.381 19.000 -0.692 0.000 0.827 139 A HN 0.514 nan 8.150 nan 0.000 0.443 140 A N -1.000 121.611 122.820 -0.348 0.000 2.234 140 A HA -0.154 4.168 4.320 0.003 0.000 0.216 140 A C 1.948 179.164 177.584 -0.613 0.000 1.167 140 A CA 1.495 53.050 52.037 -0.804 0.000 0.698 140 A CB -0.490 17.921 19.000 -0.981 0.000 0.779 140 A HN 0.722 nan 8.150 nan 0.000 0.475 141 Q N -0.916 118.626 119.800 -0.429 0.000 2.302 141 Q HA 0.121 4.463 4.340 0.003 0.000 0.202 141 Q C 1.734 177.509 176.000 -0.376 0.000 0.936 141 Q CA 0.620 56.218 55.803 -0.341 0.000 0.886 141 Q CB -0.080 28.521 28.738 -0.228 0.000 0.986 141 Q HN 0.757 nan 8.270 nan 0.000 0.487 142 I N 0.351 120.637 120.570 -0.474 0.000 2.226 142 I HA -0.263 3.909 4.170 0.003 0.000 0.245 142 I C 2.102 177.939 176.117 -0.466 0.000 1.100 142 I CA 1.145 62.157 61.300 -0.481 0.000 1.374 142 I CB -0.351 37.196 38.000 -0.755 0.000 1.057 142 I HN 0.166 nan 8.210 nan 0.000 0.413 143 T N -0.030 114.178 114.554 -0.576 0.000 2.674 143 T HA -0.280 4.071 4.350 0.003 0.000 0.265 143 T C 1.853 176.037 174.700 -0.861 0.000 1.039 143 T CA 1.684 63.343 62.100 -0.735 0.000 1.150 143 T CB -0.306 68.061 68.868 -0.835 0.000 0.864 143 T HN 0.396 nan 8.240 nan 0.000 0.427 144 Q N 0.762 120.137 119.800 -0.708 0.000 2.062 144 Q HA -0.213 4.128 4.340 0.003 0.000 0.209 144 Q C 2.476 178.340 176.000 -0.227 0.000 0.996 144 Q CA 1.640 57.149 55.803 -0.490 0.000 0.859 144 Q CB -0.078 28.498 28.738 -0.270 0.000 0.920 144 Q HN 0.422 nan 8.270 nan 0.000 0.415 145 R N 0.211 120.594 120.500 -0.194 0.000 2.083 145 R HA -0.180 4.162 4.340 0.003 0.000 0.237 145 R C 2.492 178.764 176.300 -0.046 0.000 1.137 145 R CA 1.761 57.810 56.100 -0.085 0.000 0.951 145 R CB -0.324 29.916 30.300 -0.101 0.000 0.851 145 R HN 0.243 nan 8.270 nan 0.000 0.434 146 K N -0.174 120.155 120.400 -0.117 0.000 2.113 146 K HA -0.189 4.133 4.320 0.003 0.000 0.208 146 K C 1.491 178.196 176.600 0.175 0.000 1.047 146 K CA 1.481 57.755 56.287 -0.021 0.000 0.928 146 K CB -0.012 32.429 32.500 -0.098 0.000 0.716 146 K HN 0.204 nan 8.250 nan 0.000 0.446 147 W N 1.214 122.450 121.300 -0.107 0.000 2.658 147 W HA 0.083 4.745 4.660 0.004 0.000 0.263 147 W C 1.373 177.964 176.519 0.120 0.000 1.274 147 W CA 0.265 57.582 57.345 -0.047 0.000 1.343 147 W CB -0.107 29.198 29.460 -0.258 0.000 1.106 147 W HN 0.209 nan 8.180 nan 0.000 0.615 148 E N -0.326 120.066 120.200 0.319 0.000 2.318 148 E HA 0.066 4.418 4.350 0.003 0.000 0.193 148 E C 1.834 178.534 176.600 0.166 0.000 0.998 148 E CA 0.651 57.212 56.400 0.269 0.000 0.859 148 E CB 0.008 29.838 29.700 0.217 0.000 0.812 148 E HN 0.035 nan 8.360 nan 0.000 0.492 149 A N 0.453 123.355 122.820 0.137 0.000 2.337 149 A HA 0.422 4.744 4.320 0.003 0.000 0.227 149 A C 1.378 179.018 177.584 0.093 0.000 1.259 149 A CA 0.515 52.606 52.037 0.092 0.000 0.870 149 A CB 0.194 19.231 19.000 0.062 0.000 0.927 149 A HN 0.167 nan 8.150 nan 0.000 0.497 150 A N -0.855 122.038 122.820 0.122 0.000 2.674 150 A HA 0.459 4.781 4.320 0.003 0.000 0.274 150 A C 0.840 178.475 177.584 0.085 0.000 1.065 150 A CA 0.089 52.182 52.037 0.093 0.000 0.978 150 A CB -0.007 19.053 19.000 0.100 0.000 1.242 150 A HN 0.385 nan 8.150 nan 0.000 0.583 151 R N -0.006 120.561 120.500 0.112 0.000 3.847 151 R HA -0.230 4.111 4.340 0.003 0.000 0.304 151 R C 0.907 177.266 176.300 0.099 0.000 1.203 151 R CA 0.937 57.096 56.100 0.099 0.000 0.835 151 R CB -1.645 28.688 30.300 0.054 0.000 1.253 151 R HN 0.577 nan 8.270 nan 0.000 0.516 152 E N 0.658 120.933 120.200 0.125 0.000 2.108 152 E HA -0.288 4.064 4.350 0.003 0.000 0.203 152 E C 2.127 178.809 176.600 0.137 0.000 1.022 152 E CA 2.008 58.437 56.400 0.047 0.000 0.823 152 E CB -0.180 29.436 29.700 -0.140 0.000 0.744 152 E HN 0.585 nan 8.360 nan 0.000 0.456 153 A N 1.272 124.249 122.820 0.262 0.000 1.903 153 A HA -0.291 4.031 4.320 0.003 0.000 0.219 153 A C 2.059 179.627 177.584 -0.026 0.000 1.191 153 A CA 2.126 54.172 52.037 0.015 0.000 0.638 153 A CB -0.696 18.201 19.000 -0.171 0.000 0.823 153 A HN 0.334 nan 8.150 nan 0.000 0.451 154 E N -0.766 119.436 120.200 0.002 0.000 2.070 154 E HA -0.286 4.065 4.350 0.003 0.000 0.197 154 E C 2.356 178.957 176.600 0.001 0.000 1.004 154 E CA 1.703 58.100 56.400 -0.006 0.000 0.805 154 E CB -0.233 29.470 29.700 0.005 0.000 0.744 154 E HN 0.784 nan 8.360 nan 0.000 0.451 155 Q N 0.003 119.806 119.800 0.005 0.000 2.061 155 Q HA -0.164 4.178 4.340 0.003 0.000 0.204 155 Q C 2.255 178.270 176.000 0.024 0.000 0.984 155 Q CA 1.159 56.964 55.803 0.003 0.000 0.846 155 Q CB -0.024 28.696 28.738 -0.029 0.000 0.902 155 Q HN 0.098 nan 8.270 nan 0.000 0.421 156 R N 0.392 120.904 120.500 0.020 0.000 2.096 156 R HA -0.095 4.247 4.340 0.003 0.000 0.235 156 R C 2.107 178.458 176.300 0.085 0.000 1.127 156 R CA 1.207 57.338 56.100 0.052 0.000 0.968 156 R CB -0.585 29.759 30.300 0.073 0.000 0.861 156 R HN 0.276 nan 8.270 nan 0.000 0.440 157 R N 0.777 121.291 120.500 0.022 0.000 2.081 157 R HA -0.062 4.280 4.340 0.003 0.000 0.235 157 R C 2.146 178.459 176.300 0.022 0.000 1.131 157 R CA 1.491 57.594 56.100 0.006 0.000 0.960 157 R CB -0.247 30.032 30.300 -0.035 0.000 0.856 157 R HN 0.205 nan 8.270 nan 0.000 0.436 158 A N 0.104 122.940 122.820 0.028 0.000 1.908 158 A HA -0.245 4.076 4.320 0.003 0.000 0.218 158 A C 2.037 179.640 177.584 0.033 0.000 1.181 158 A CA 1.540 53.591 52.037 0.023 0.000 0.627 158 A CB -0.921 18.095 19.000 0.028 0.000 0.818 158 A HN 0.658 nan 8.150 nan 0.000 0.445 159 Y N 0.379 120.670 120.300 -0.015 0.000 2.163 159 Y HA -0.121 4.431 4.550 0.002 0.000 0.288 159 Y C 1.942 177.867 175.900 0.041 0.000 1.136 159 Y CA 1.818 59.917 58.100 -0.002 0.000 1.147 159 Y CB -0.316 38.105 38.460 -0.065 0.000 0.987 159 Y HN 0.209 nan 8.280 nan 0.000 0.509 160 L N 0.104 121.345 121.223 0.030 0.000 1.994 160 L HA -0.217 4.125 4.340 0.003 0.000 0.208 160 L C 2.338 179.168 176.870 -0.067 0.000 1.071 160 L CA 2.059 56.905 54.840 0.009 0.000 0.745 160 L CB -0.554 41.574 42.059 0.115 0.000 0.892 160 L HN 0.252 nan 8.230 nan 0.000 0.431 161 E N -0.353 119.817 120.200 -0.050 0.000 2.158 161 E HA -0.060 4.292 4.350 0.003 0.000 0.191 161 E C 1.861 178.418 176.600 -0.071 0.000 0.982 161 E CA 0.710 57.080 56.400 -0.049 0.000 0.823 161 E CB -0.099 29.579 29.700 -0.036 0.000 0.766 161 E HN 0.538 nan 8.360 nan 0.000 0.468 162 G N 0.725 109.469 108.800 -0.093 0.000 2.672 162 G HA2 -0.193 3.769 3.960 0.003 0.000 0.200 162 G HA3 -0.193 3.769 3.960 0.003 0.000 0.200 162 G C 1.462 176.293 174.900 -0.115 0.000 1.819 162 G CA 0.780 45.828 45.100 -0.088 0.000 0.902 162 G HN 0.259 nan 8.290 nan 0.000 0.512 163 T N -0.972 113.509 114.554 -0.122 0.000 2.737 163 T HA -0.249 4.103 4.350 0.003 0.000 0.269 163 T C 2.334 177.007 174.700 -0.045 0.000 1.040 163 T CA 2.312 64.399 62.100 -0.020 0.000 1.142 163 T CB -0.907 68.016 68.868 0.091 0.000 0.861 163 T HN 0.328 nan 8.240 nan 0.000 0.456 164 c N 0.585 118.923 118.600 -0.437 0.000 2.413 164 c HA -0.042 4.530 4.570 0.003 0.000 0.278 164 c C 2.790 176.898 174.090 0.029 0.000 1.224 164 c CA 1.146 57.340 56.329 -0.224 0.000 1.732 164 c CB -1.324 41.009 42.510 -0.294 0.000 2.050 164 c HN 0.545 nan 8.230 nan 0.000 0.463 165 V N 1.032 120.929 119.914 -0.028 0.000 2.332 165 V HA -0.236 3.886 4.120 0.003 0.000 0.248 165 V C 2.350 178.422 176.094 -0.037 0.000 1.055 165 V CA 2.461 64.758 62.300 -0.005 0.000 1.038 165 V CB -1.060 30.746 31.823 -0.028 0.000 0.651 165 V HN 0.616 nan 8.190 nan 0.000 0.450 166 E N -0.785 119.369 120.200 -0.076 0.000 2.033 166 E HA -0.274 4.078 4.350 0.003 0.000 0.199 166 E C 2.038 178.466 176.600 -0.288 0.000 1.011 166 E CA 2.162 58.447 56.400 -0.191 0.000 0.815 166 E CB -0.286 29.273 29.700 -0.234 0.000 0.755 166 E HN 0.725 nan 8.360 nan 0.000 0.451 167 W N 0.694 121.864 121.300 -0.218 0.000 2.402 167 W HA -0.083 4.578 4.660 0.001 0.000 0.286 167 W C 2.192 178.354 176.519 -0.594 0.000 1.221 167 W CA 0.129 57.203 57.345 -0.453 0.000 1.257 167 W CB -0.387 28.853 29.460 -0.367 0.000 1.120 167 W HN 0.145 nan 8.180 nan 0.000 0.551 168 L N 1.129 122.361 121.223 0.015 0.000 2.042 168 L HA -0.147 4.194 4.340 0.003 0.000 0.210 168 L C 2.290 179.140 176.870 -0.033 0.000 1.076 168 L CA 1.912 56.815 54.840 0.106 0.000 0.749 168 L CB -0.831 41.327 42.059 0.166 0.000 0.893 168 L HN -0.057 nan 8.230 nan 0.000 0.432 169 R N -0.767 119.671 120.500 -0.105 0.000 2.075 169 R HA -0.154 4.187 4.340 0.003 0.000 0.232 169 R C 2.502 178.687 176.300 -0.191 0.000 1.126 169 R CA 1.539 57.553 56.100 -0.142 0.000 0.963 169 R CB -0.327 29.888 30.300 -0.142 0.000 0.858 169 R HN 0.424 nan 8.270 nan 0.000 0.435 170 R N -0.024 120.306 120.500 -0.284 0.000 2.073 170 R HA -0.186 4.156 4.340 0.003 0.000 0.234 170 R C 1.871 178.091 176.300 -0.132 0.000 1.134 170 R CA 1.669 57.602 56.100 -0.279 0.000 0.952 170 R CB -0.300 29.731 30.300 -0.448 0.000 0.850 170 R HN 0.176 nan 8.270 nan 0.000 0.433 171 Y N 1.108 121.377 120.300 -0.052 0.000 2.128 171 Y HA -0.204 4.348 4.550 0.003 0.000 0.284 171 Y C 2.245 177.898 175.900 -0.412 0.000 1.154 171 Y CA 1.090 59.095 58.100 -0.159 0.000 1.149 171 Y CB -0.780 37.578 38.460 -0.170 0.000 0.976 171 Y HN 0.054 nan 8.280 nan 0.000 0.505 172 L N -0.522 120.591 121.223 -0.183 0.000 2.079 172 L HA -0.213 4.129 4.340 0.003 0.000 0.210 172 L C 2.612 179.336 176.870 -0.245 0.000 1.081 172 L CA 1.479 56.144 54.840 -0.291 0.000 0.752 172 L CB -0.411 41.471 42.059 -0.294 0.000 0.896 172 L HN 0.166 nan 8.230 nan 0.000 0.433 173 E N 0.717 120.813 120.200 -0.172 0.000 2.016 173 E HA -0.168 4.184 4.350 0.003 0.000 0.190 173 E C 1.867 178.407 176.600 -0.099 0.000 0.985 173 E CA 1.433 57.757 56.400 -0.127 0.000 0.802 173 E CB -0.288 29.345 29.700 -0.111 0.000 0.762 173 E HN 0.524 nan 8.360 nan 0.000 0.448 174 N N -0.699 117.967 118.700 -0.057 0.000 2.192 174 N HA -0.141 4.600 4.740 0.003 0.000 0.188 174 N C 1.412 176.922 175.510 0.000 0.000 1.013 174 N CA 1.025 54.090 53.050 0.024 0.000 0.863 174 N CB -0.079 38.500 38.487 0.153 0.000 0.990 174 N HN 0.134 nan 8.380 nan 0.000 0.430 175 G N 0.809 109.470 108.800 -0.230 0.000 3.324 175 G HA2 -0.013 3.949 3.960 0.003 0.000 0.251 175 G HA3 -0.013 3.949 3.960 0.003 0.000 0.251 175 G C 1.053 175.764 174.900 -0.316 0.000 1.072 175 G CA -0.302 44.549 45.100 -0.414 0.000 0.787 175 G HN 0.273 nan 8.290 nan 0.000 0.537 176 K N 0.778 121.051 120.400 -0.212 0.000 2.189 176 K HA -0.174 4.148 4.320 0.003 0.000 0.207 176 K C 1.198 177.761 176.600 -0.062 0.000 1.046 176 K CA 1.507 57.713 56.287 -0.136 0.000 0.928 176 K CB -0.068 32.375 32.500 -0.096 0.000 0.720 176 K HN 0.104 nan 8.250 nan 0.000 0.458 177 E N 0.176 120.355 120.200 -0.034 0.000 2.505 177 E HA -0.043 4.308 4.350 0.003 0.000 0.197 177 E C 0.642 177.254 176.600 0.020 0.000 1.111 177 E CA 0.686 57.091 56.400 0.009 0.000 0.887 177 E CB 0.490 30.207 29.700 0.027 0.000 0.913 177 E HN 0.505 nan 8.360 nan 0.000 0.517 178 T N -1.123 113.426 114.554 -0.008 0.000 3.417 178 T HA 0.183 4.534 4.350 0.003 0.000 0.279 178 T C 1.478 176.161 174.700 -0.028 0.000 0.918 178 T CA -0.368 61.729 62.100 -0.005 0.000 1.005 178 T CB 0.008 68.903 68.868 0.046 0.000 1.212 178 T HN 0.009 nan 8.240 nan 0.000 0.510 179 L N 1.221 122.403 121.223 -0.068 0.000 2.313 179 L HA 0.184 4.526 4.340 0.003 0.000 0.214 179 L C 1.861 178.831 176.870 0.166 0.000 1.119 179 L CA 1.178 56.024 54.840 0.011 0.000 0.809 179 L CB -0.110 41.816 42.059 -0.221 0.000 0.933 179 L HN 0.272 nan 8.230 nan 0.000 0.449 180 Q N -0.686 119.174 119.800 0.100 0.000 2.171 180 Q HA 0.108 4.449 4.340 0.003 0.000 0.218 180 Q C 0.130 176.229 176.000 0.165 0.000 0.822 180 Q CA -0.230 55.670 55.803 0.161 0.000 0.987 180 Q CB 0.931 29.704 28.738 0.058 0.000 1.144 180 Q HN 0.075 nan 8.270 nan 0.000 0.494 181 R N 1.520 122.120 120.500 0.167 0.000 2.198 181 R HA 0.442 4.783 4.340 0.003 0.000 0.339 181 R C -1.069 175.391 176.300 0.266 0.000 1.020 181 R CA 0.028 56.228 56.100 0.168 0.000 0.864 181 R CB 0.648 31.021 30.300 0.122 0.000 1.105 181 R HN 0.054 nan 8.270 nan 0.000 0.463 182 A N 3.637 126.610 122.820 0.254 0.000 2.331 182 A HA 0.400 4.721 4.320 0.003 0.000 0.283 182 A C -0.681 177.112 177.584 0.348 0.000 1.142 182 A CA -0.480 51.749 52.037 0.321 0.000 0.812 182 A CB 0.734 19.848 19.000 0.190 0.000 1.074 182 A HN 0.713 nan 8.150 nan 0.000 0.497 183 E N 1.725 122.190 120.200 0.443 0.000 2.129 183 E HA 0.275 4.627 4.350 0.003 0.000 0.268 183 E C -0.123 176.701 176.600 0.374 0.000 0.900 183 E CA -0.449 56.166 56.400 0.358 0.000 0.755 183 E CB 0.342 30.212 29.700 0.283 0.000 1.117 183 E HN 0.759 nan 8.360 nan 0.000 0.410 184 H N 3.954 123.186 119.070 0.271 0.000 2.790 184 H HA 0.305 4.862 4.556 0.003 0.000 0.358 184 H C -2.317 173.098 175.328 0.145 0.000 1.103 184 H CA -1.960 54.225 56.048 0.228 0.000 1.426 184 H CB 0.186 30.050 29.762 0.170 0.000 1.424 184 H HN 0.275 nan 8.280 nan 0.000 0.599 185 P HA 0.172 nan 4.420 nan 0.000 0.280 185 P C -0.466 176.865 177.300 0.052 0.000 1.244 185 P CA -0.447 62.669 63.100 0.026 0.000 0.784 185 P CB 1.416 33.066 31.700 -0.083 0.000 0.913 186 K N 1.924 122.370 120.400 0.077 0.000 2.258 186 K HA 0.371 4.692 4.320 0.003 0.000 0.284 186 K C 0.445 177.173 176.600 0.213 0.000 1.051 186 K CA -0.075 56.280 56.287 0.114 0.000 0.923 186 K CB 0.830 33.373 32.500 0.072 0.000 1.046 186 K HN 0.566 nan 8.250 nan 0.000 0.474 187 T N 0.235 114.924 114.554 0.225 0.000 2.916 187 T HA 0.559 4.911 4.350 0.003 0.000 0.292 187 T C -0.665 174.255 174.700 0.367 0.000 1.064 187 T CA -0.879 61.397 62.100 0.294 0.000 1.011 187 T CB 1.836 70.808 68.868 0.172 0.000 1.152 187 T HN 0.810 nan 8.240 nan 0.000 0.510 188 H N -1.570 117.625 119.070 0.208 0.000 2.969 188 H HA 0.595 5.153 4.556 0.003 0.000 0.304 188 H C -2.189 173.326 175.328 0.311 0.000 1.400 188 H CA -0.852 55.314 56.048 0.197 0.000 1.182 188 H CB 0.679 30.520 29.762 0.133 0.000 1.865 188 H HN 0.629 nan 8.280 nan 0.000 0.512 189 V N 1.500 121.539 119.914 0.208 0.000 2.715 189 V HA 0.586 4.708 4.120 0.003 0.000 0.310 189 V C 0.298 176.594 176.094 0.337 0.000 1.054 189 V CA -0.197 62.269 62.300 0.276 0.000 0.928 189 V CB 1.694 33.764 31.823 0.413 0.000 1.007 189 V HN 1.055 nan 8.190 nan 0.000 0.437 190 T N -0.506 114.211 114.554 0.272 0.000 2.863 190 T HA 0.553 4.905 4.350 0.003 0.000 0.285 190 T C -0.854 173.798 174.700 -0.079 0.000 1.009 190 T CA -0.562 61.623 62.100 0.142 0.000 0.989 190 T CB 1.354 70.285 68.868 0.107 0.000 1.004 190 T HN 0.856 nan 8.240 nan 0.000 0.455 191 H N 2.231 121.052 119.070 -0.414 0.000 2.638 191 H HA 0.368 4.926 4.556 0.003 0.000 0.317 191 H C -1.021 173.938 175.328 -0.616 0.000 1.006 191 H CA -0.845 54.780 56.048 -0.705 0.000 1.222 191 H CB 0.476 29.396 29.762 -1.403 0.000 1.419 191 H HN 0.630 nan 8.280 nan 0.000 0.489 192 H N 5.382 124.435 119.070 -0.028 0.000 2.658 192 H HA 0.225 4.782 4.556 0.003 0.000 0.337 192 H C -2.527 172.728 175.328 -0.121 0.000 1.009 192 H CA -2.181 53.795 56.048 -0.121 0.000 1.231 192 H CB 1.909 31.620 29.762 -0.084 0.000 1.508 192 H HN 0.632 nan 8.280 nan 0.000 0.517 193 P HA -0.022 nan 4.420 nan 0.000 0.269 193 P C 0.497 177.756 177.300 -0.068 0.000 1.217 193 P CA 0.050 63.101 63.100 -0.080 0.000 0.783 193 P CB 1.226 32.864 31.700 -0.104 0.000 0.898 194 V N -0.518 119.335 119.914 -0.101 0.000 3.411 194 V HA 0.163 4.285 4.120 0.003 0.000 0.287 194 V C 0.394 176.412 176.094 -0.127 0.000 1.543 194 V CA 0.814 63.047 62.300 -0.111 0.000 1.028 194 V CB 0.183 31.927 31.823 -0.132 0.000 0.840 194 V HN 0.854 nan 8.190 nan 0.000 0.435 195 S N -0.458 115.160 115.700 -0.137 0.000 2.636 195 S HA 0.111 4.583 4.470 0.003 0.000 0.266 195 S C -0.194 174.357 174.600 -0.081 0.000 1.116 195 S CA 0.127 58.254 58.200 -0.121 0.000 0.893 195 S CB 0.810 63.877 63.200 -0.222 0.000 1.171 195 S HN 0.137 nan 8.310 nan 0.000 0.482 196 D N 0.452 120.859 120.400 0.011 0.000 2.317 196 D HA 0.005 4.646 4.640 0.003 0.000 0.211 196 D C 1.060 177.419 176.300 0.098 0.000 0.966 196 D CA 1.686 55.721 54.000 0.058 0.000 0.876 196 D CB -0.841 40.011 40.800 0.087 0.000 0.927 196 D HN 0.942 nan 8.370 nan 0.000 0.519 197 H N -2.512 116.541 119.070 -0.029 0.000 3.058 197 H HA 0.489 5.046 4.556 0.003 0.000 0.266 197 H C 0.152 175.451 175.328 -0.048 0.000 1.135 197 H CA -0.622 55.407 56.048 -0.032 0.000 1.174 197 H CB 0.448 30.192 29.762 -0.030 0.000 1.581 197 H HN -0.041 nan 8.280 nan 0.000 0.553 198 E N 0.401 120.391 120.200 -0.350 0.000 2.423 198 E HA 0.791 5.143 4.350 0.003 0.000 0.269 198 E C -1.149 175.329 176.600 -0.203 0.000 0.948 198 E CA -1.304 54.923 56.400 -0.288 0.000 0.802 198 E CB 2.541 32.014 29.700 -0.378 0.000 1.339 198 E HN 0.313 nan 8.360 nan 0.000 0.445 199 A N 0.278 122.971 122.820 -0.211 0.000 2.599 199 A HA 0.655 4.977 4.320 0.003 0.000 0.290 199 A C -1.302 176.130 177.584 -0.255 0.000 1.101 199 A CA -0.597 51.340 52.037 -0.167 0.000 0.674 199 A CB 2.034 20.991 19.000 -0.072 0.000 1.277 199 A HN 0.359 nan 8.150 nan 0.000 0.419 200 T N 1.348 115.782 114.554 -0.201 0.000 2.792 200 T HA 0.590 4.941 4.350 0.003 0.000 0.280 200 T C -0.873 173.626 174.700 -0.335 0.000 0.990 200 T CA -0.111 61.832 62.100 -0.262 0.000 0.960 200 T CB 0.490 69.269 68.868 -0.149 0.000 0.939 200 T HN 0.436 nan 8.240 nan 0.000 0.439 201 L N 3.715 124.642 121.223 -0.493 0.000 2.298 201 L HA 0.588 4.930 4.340 0.003 0.000 0.284 201 L C 0.302 177.032 176.870 -0.234 0.000 1.013 201 L CA -0.659 53.890 54.840 -0.486 0.000 0.824 201 L CB 1.276 42.789 42.059 -0.909 0.000 1.221 201 L HN 0.326 nan 8.230 nan 0.000 0.418 202 R N 2.751 123.264 120.500 0.023 0.000 2.437 202 R HA 0.455 4.797 4.340 0.003 0.000 0.310 202 R C -1.362 175.068 176.300 0.216 0.000 0.955 202 R CA -0.455 55.695 56.100 0.084 0.000 0.851 202 R CB 1.813 31.999 30.300 -0.190 0.000 1.161 202 R HN 0.656 nan 8.270 nan 0.000 0.446 203 c N 6.116 124.872 118.600 0.261 0.000 2.295 203 c HA 0.557 5.129 4.570 0.003 0.000 0.331 203 c C -1.012 173.051 174.090 -0.044 0.000 1.280 203 c CA -0.621 55.767 56.329 0.097 0.000 1.746 203 c CB -0.359 42.064 42.510 -0.145 0.000 2.328 203 c HN 0.856 nan 8.230 nan 0.000 0.521 204 W N 4.070 125.352 121.300 -0.029 0.000 2.520 204 W HA 0.616 5.277 4.660 0.002 0.000 0.323 204 W C -0.091 176.512 176.519 0.139 0.000 1.062 204 W CA -0.466 56.926 57.345 0.078 0.000 1.215 204 W CB 1.460 30.891 29.460 -0.048 0.000 1.340 204 W HN 0.889 nan 8.180 nan 0.000 0.516 205 A N 4.732 127.819 122.820 0.445 0.000 2.409 205 A HA 0.777 5.099 4.320 0.003 0.000 0.300 205 A C -1.342 176.575 177.584 0.554 0.000 1.273 205 A CA -0.557 51.703 52.037 0.373 0.000 0.774 205 A CB 0.203 19.300 19.000 0.163 0.000 1.144 205 A HN 0.665 nan 8.150 nan 0.000 0.472 206 L N 1.341 122.832 121.223 0.447 0.000 2.342 206 L HA 0.749 5.091 4.340 0.003 0.000 0.271 206 L C 1.096 178.085 176.870 0.198 0.000 1.008 206 L CA -0.511 54.522 54.840 0.321 0.000 0.818 206 L CB 1.898 44.109 42.059 0.254 0.000 1.296 206 L HN 1.109 nan 8.230 nan 0.000 0.427 207 G N 2.371 111.188 108.800 0.030 0.000 2.351 207 G HA2 -0.275 3.686 3.960 0.003 0.000 0.297 207 G HA3 -0.275 3.686 3.960 0.003 0.000 0.297 207 G C -0.596 174.326 174.900 0.038 0.000 1.054 207 G CA 0.374 45.460 45.100 -0.023 0.000 1.123 207 G HN 0.572 nan 8.290 nan 0.000 0.512 208 F N -1.351 118.649 119.950 0.082 0.000 2.579 208 F HA 0.896 5.425 4.527 0.003 0.000 0.324 208 F C -0.546 175.440 175.800 0.310 0.000 1.058 208 F CA -3.157 54.866 58.000 0.039 0.000 0.944 208 F CB 1.529 40.317 39.000 -0.353 0.000 1.245 208 F HN 0.268 nan 8.300 nan 0.000 0.477 209 Y N 1.919 122.522 120.300 0.504 0.000 2.442 209 Y HA 0.603 5.155 4.550 0.003 0.000 0.330 209 Y C -3.111 173.106 175.900 0.527 0.000 1.100 209 Y CA -2.425 55.977 58.100 0.504 0.000 1.034 209 Y CB 2.490 41.164 38.460 0.357 0.000 1.285 209 Y HN 0.442 nan 8.280 nan 0.000 0.440 210 P HA 0.233 nan 4.420 nan 0.000 0.282 210 P C -0.207 177.041 177.300 -0.087 0.000 1.286 210 P CA 0.856 63.538 63.100 -0.696 0.000 0.777 210 P CB 0.769 32.156 31.700 -0.523 0.000 1.184 211 A N -0.621 121.929 122.820 -0.449 0.000 1.872 211 A HA -0.124 4.198 4.320 0.003 0.000 0.214 211 A C 1.020 178.585 177.584 -0.031 0.000 1.187 211 A CA 0.891 52.592 52.037 -0.561 0.000 0.614 211 A CB -1.279 17.026 19.000 -1.159 0.000 0.826 211 A HN 0.639 nan 8.150 nan 0.000 0.442 212 E N -0.073 120.056 120.200 -0.118 0.000 2.694 212 E HA 0.225 4.577 4.350 0.003 0.000 0.250 212 E C -0.623 175.965 176.600 -0.021 0.000 0.963 212 E CA 0.247 56.599 56.400 -0.080 0.000 0.949 212 E CB -0.017 29.611 29.700 -0.120 0.000 0.911 212 E HN 0.467 nan 8.360 nan 0.000 0.500 213 I N 2.815 123.342 120.570 -0.072 0.000 3.093 213 I HA 0.325 4.496 4.170 0.003 0.000 0.308 213 I C -1.422 174.622 176.117 -0.122 0.000 1.303 213 I CA -0.482 60.734 61.300 -0.141 0.000 0.975 213 I CB 2.638 40.339 38.000 -0.498 0.000 1.286 213 I HN 0.408 nan 8.210 nan 0.000 0.459 214 T N 5.579 120.061 114.554 -0.120 0.000 2.965 214 T HA 0.510 4.861 4.350 0.003 0.000 0.306 214 T C -0.887 173.756 174.700 -0.094 0.000 0.991 214 T CA -0.346 61.702 62.100 -0.088 0.000 1.001 214 T CB 0.879 69.710 68.868 -0.061 0.000 0.984 214 T HN 0.261 nan 8.240 nan 0.000 0.446 215 L N 3.268 124.433 121.223 -0.096 0.000 2.317 215 L HA 0.853 5.195 4.340 0.003 0.000 0.281 215 L C 0.301 177.118 176.870 -0.088 0.000 1.024 215 L CA -0.698 54.071 54.840 -0.119 0.000 0.810 215 L CB 1.895 43.879 42.059 -0.125 0.000 1.240 215 L HN 0.714 nan 8.230 nan 0.000 0.427 216 T N -0.340 114.142 114.554 -0.120 0.000 3.193 216 T HA 0.361 4.713 4.350 0.003 0.000 0.332 216 T C -1.586 173.078 174.700 -0.060 0.000 1.208 216 T CA -0.560 61.527 62.100 -0.023 0.000 1.080 216 T CB 0.750 69.650 68.868 0.053 0.000 1.180 216 T HN 0.413 nan 8.240 nan 0.000 0.469 217 W N 2.455 123.820 121.300 0.109 0.000 2.316 217 W HA 0.607 5.269 4.660 0.003 0.000 0.321 217 W C 0.555 177.191 176.519 0.196 0.000 1.203 217 W CA -0.390 57.039 57.345 0.141 0.000 1.214 217 W CB 1.294 30.847 29.460 0.155 0.000 1.169 217 W HN 0.632 nan 8.180 nan 0.000 0.561 218 Q N 2.269 122.394 119.800 0.542 0.000 2.347 218 Q HA 0.219 4.561 4.340 0.003 0.000 0.271 218 Q C -1.610 174.557 176.000 0.278 0.000 1.064 218 Q CA -1.050 54.981 55.803 0.381 0.000 0.800 218 Q CB 2.568 31.510 28.738 0.340 0.000 1.304 218 Q HN 0.529 nan 8.270 nan 0.000 0.438 219 W N 4.348 125.614 121.300 -0.057 0.000 2.361 219 W HA 0.269 4.931 4.660 0.003 0.000 0.314 219 W C -0.747 175.667 176.519 -0.175 0.000 1.041 219 W CA -0.305 56.791 57.345 -0.415 0.000 1.241 219 W CB 0.724 29.851 29.460 -0.555 0.000 1.279 219 W HN 0.643 nan 8.180 nan 0.000 0.436 220 D N 4.781 124.671 120.400 -0.851 0.000 2.803 220 D HA -0.166 4.476 4.640 0.003 0.000 0.233 220 D C 1.368 177.455 176.300 -0.356 0.000 1.182 220 D CA 2.346 55.913 54.000 -0.721 0.000 0.726 220 D CB -1.014 39.053 40.800 -1.221 0.000 0.987 220 D HN 1.103 nan 8.370 nan 0.000 0.412 221 G N 0.260 108.970 108.800 -0.149 0.000 2.205 221 G HA2 -0.385 3.577 3.960 0.003 0.000 0.269 221 G HA3 -0.385 3.577 3.960 0.003 0.000 0.269 221 G C 0.221 175.108 174.900 -0.022 0.000 0.977 221 G CA 0.798 45.858 45.100 -0.066 0.000 0.652 221 G HN 0.615 nan 8.290 nan 0.000 0.539 222 E N 1.429 121.639 120.200 0.018 0.000 2.156 222 E HA 0.350 4.701 4.350 0.003 0.000 0.279 222 E C -0.004 176.698 176.600 0.169 0.000 0.965 222 E CA -0.660 55.804 56.400 0.107 0.000 0.789 222 E CB 0.616 30.436 29.700 0.200 0.000 1.098 222 E HN 0.428 nan 8.360 nan 0.000 0.397 223 D N 4.087 124.572 120.400 0.142 0.000 2.389 223 D HA -0.052 4.590 4.640 0.003 0.000 0.247 223 D C -0.003 176.411 176.300 0.191 0.000 1.128 223 D CA -0.154 53.948 54.000 0.170 0.000 0.884 223 D CB 1.292 42.161 40.800 0.115 0.000 1.194 223 D HN 0.352 nan 8.370 nan 0.000 0.441 224 Q N 2.051 121.997 119.800 0.243 0.000 2.211 224 Q HA 0.064 4.405 4.340 0.003 0.000 0.231 224 Q C 1.204 177.307 176.000 0.172 0.000 0.865 224 Q CA -0.094 55.843 55.803 0.223 0.000 0.997 224 Q CB 0.266 29.186 28.738 0.303 0.000 1.101 224 Q HN 0.585 nan 8.270 nan 0.000 0.468 225 T N 0.885 115.524 114.554 0.140 0.000 2.751 225 T HA -0.194 4.158 4.350 0.003 0.000 0.268 225 T C 1.584 176.331 174.700 0.077 0.000 1.045 225 T CA 1.353 63.515 62.100 0.103 0.000 1.142 225 T CB 0.167 69.078 68.868 0.072 0.000 0.851 225 T HN 0.252 nan 8.240 nan 0.000 0.474 226 Q N 0.445 120.286 119.800 0.068 0.000 2.378 226 Q HA -0.016 4.326 4.340 0.003 0.000 0.205 226 Q C 0.521 176.546 176.000 0.041 0.000 0.954 226 Q CA 0.875 56.706 55.803 0.046 0.000 0.901 226 Q CB 0.209 28.969 28.738 0.036 0.000 0.981 226 Q HN 0.545 nan 8.270 nan 0.000 0.483 227 D N 0.031 120.463 120.400 0.054 0.000 2.670 227 D HA 0.122 4.763 4.640 0.003 0.000 0.255 227 D C -0.604 175.721 176.300 0.041 0.000 1.286 227 D CA 0.077 54.096 54.000 0.032 0.000 0.830 227 D CB 0.890 41.699 40.800 0.015 0.000 1.065 227 D HN -0.137 nan 8.370 nan 0.000 0.486 228 T N 0.749 115.349 114.554 0.076 0.000 2.786 228 T HA 0.214 4.565 4.350 0.003 0.000 0.283 228 T C -0.094 174.666 174.700 0.099 0.000 0.992 228 T CA -0.595 61.575 62.100 0.117 0.000 0.954 228 T CB 2.401 71.389 68.868 0.200 0.000 0.934 228 T HN -0.008 nan 8.240 nan 0.000 0.440 229 E N 3.181 123.454 120.200 0.122 0.000 2.229 229 E HA 0.398 4.750 4.350 0.003 0.000 0.283 229 E C -1.213 175.441 176.600 0.089 0.000 1.030 229 E CA -0.657 55.815 56.400 0.120 0.000 0.836 229 E CB 0.514 30.337 29.700 0.204 0.000 1.068 229 E HN 0.295 nan 8.360 nan 0.000 0.401 230 L N 6.558 127.740 121.223 -0.068 0.000 2.342 230 L HA 0.263 4.604 4.340 0.003 0.000 0.276 230 L C -0.902 175.726 176.870 -0.404 0.000 0.997 230 L CA -0.832 53.880 54.840 -0.212 0.000 0.838 230 L CB 1.602 43.598 42.059 -0.106 0.000 1.224 230 L HN 0.438 nan 8.230 nan 0.000 0.416 231 V N 1.390 120.812 119.914 -0.820 0.000 2.775 231 V HA 0.352 4.474 4.120 0.003 0.000 0.299 231 V C 0.523 176.367 176.094 -0.417 0.000 1.062 231 V CA -0.860 60.992 62.300 -0.746 0.000 1.063 231 V CB 0.867 31.972 31.823 -1.196 0.000 0.994 231 V HN 0.862 nan 8.190 nan 0.000 0.483 232 E N 1.886 121.930 120.200 -0.260 0.000 2.413 232 E HA 0.085 4.436 4.350 0.003 0.000 0.263 232 E C -0.076 176.452 176.600 -0.120 0.000 1.015 232 E CA -0.346 55.963 56.400 -0.150 0.000 0.916 232 E CB 0.564 30.204 29.700 -0.099 0.000 0.947 232 E HN 0.870 nan 8.360 nan 0.000 0.440 233 T N 5.198 119.718 114.554 -0.057 0.000 2.928 233 T HA 0.077 4.428 4.350 0.003 0.000 0.305 233 T C 0.146 174.898 174.700 0.087 0.000 1.035 233 T CA 0.115 62.236 62.100 0.034 0.000 1.145 233 T CB 0.174 69.074 68.868 0.054 0.000 0.963 233 T HN 0.472 nan 8.240 nan 0.000 0.545 234 R N 2.270 122.854 120.500 0.139 0.000 2.807 234 R HA 0.576 4.918 4.340 0.003 0.000 0.276 234 R C -3.448 172.951 176.300 0.165 0.000 0.979 234 R CA -2.645 53.542 56.100 0.146 0.000 0.928 234 R CB 1.115 31.463 30.300 0.080 0.000 1.191 234 R HN 0.240 nan 8.270 nan 0.000 0.471 235 P HA 0.129 nan 4.420 nan 0.000 0.276 235 P C -0.073 177.122 177.300 -0.177 0.000 1.253 235 P CA -0.063 62.891 63.100 -0.243 0.000 0.766 235 P CB 1.462 33.050 31.700 -0.186 0.000 0.845 236 A N 3.753 126.429 122.820 -0.240 0.000 2.168 236 A HA 0.259 4.580 4.320 0.003 0.000 0.215 236 A C 1.798 179.310 177.584 -0.120 0.000 1.152 236 A CA 1.342 53.303 52.037 -0.127 0.000 0.716 236 A CB -1.267 17.660 19.000 -0.122 0.000 0.794 236 A HN 0.672 nan 8.150 nan 0.000 0.465 237 G N 0.169 108.865 108.800 -0.173 0.000 2.234 237 G HA2 -0.304 3.658 3.960 0.003 0.000 0.235 237 G HA3 -0.304 3.658 3.960 0.003 0.000 0.235 237 G C 0.387 175.215 174.900 -0.120 0.000 0.997 237 G CA 0.748 45.772 45.100 -0.127 0.000 0.623 237 G HN 0.887 nan 8.290 nan 0.000 0.514 238 D N 0.136 120.460 120.400 -0.127 0.000 2.491 238 D HA 0.465 5.107 4.640 0.003 0.000 0.228 238 D C 1.664 177.898 176.300 -0.110 0.000 1.183 238 D CA 0.612 54.553 54.000 -0.097 0.000 0.827 238 D CB -0.269 40.489 40.800 -0.070 0.000 0.989 238 D HN 1.597 nan 8.370 nan 0.000 0.494 239 G N 0.181 108.882 108.800 -0.164 0.000 2.358 239 G HA2 -0.297 3.665 3.960 0.003 0.000 0.224 239 G HA3 -0.297 3.665 3.960 0.003 0.000 0.224 239 G C 0.669 175.463 174.900 -0.177 0.000 1.073 239 G CA 0.309 45.322 45.100 -0.146 0.000 0.635 239 G HN 0.811 nan 8.290 nan 0.000 0.509 240 T N -0.765 113.689 114.554 -0.166 0.000 2.810 240 T HA 0.738 5.090 4.350 0.003 0.000 0.277 240 T C 0.137 174.578 174.700 -0.431 0.000 0.973 240 T CA -0.103 61.946 62.100 -0.085 0.000 0.949 240 T CB 1.613 70.455 68.868 -0.043 0.000 1.075 240 T HN 0.516 nan 8.240 nan 0.000 0.537 241 F N -0.161 119.521 119.950 -0.447 0.000 2.679 241 F HA 0.631 5.159 4.527 0.002 0.000 0.341 241 F C 0.135 175.402 175.800 -0.888 0.000 1.095 241 F CA -0.959 56.686 58.000 -0.592 0.000 1.004 241 F CB 1.960 40.613 39.000 -0.580 0.000 1.388 241 F HN 0.795 nan 8.300 nan 0.000 0.505 242 Q N 0.487 120.147 119.800 -0.234 0.000 2.511 242 Q HA 0.742 5.083 4.340 0.003 0.000 0.289 242 Q C -1.791 174.374 176.000 0.274 0.000 1.021 242 Q CA -1.336 54.505 55.803 0.063 0.000 0.785 242 Q CB 3.672 32.522 28.738 0.186 0.000 1.472 242 Q HN 0.616 nan 8.270 nan 0.000 0.411 243 K N 0.623 121.257 120.400 0.390 0.000 2.610 243 K HA 0.494 4.816 4.320 0.003 0.000 0.278 243 K C -2.062 174.601 176.600 0.105 0.000 0.964 243 K CA -0.597 55.784 56.287 0.157 0.000 0.859 243 K CB 1.867 34.471 32.500 0.172 0.000 1.434 243 K HN 0.810 nan 8.250 nan 0.000 0.410 244 W N 1.197 122.388 121.300 -0.182 0.000 3.107 244 W HA 0.842 5.504 4.660 0.003 0.000 0.331 244 W C -1.857 174.509 176.519 -0.256 0.000 1.204 244 W CA -1.072 56.019 57.345 -0.423 0.000 1.184 244 W CB 1.394 30.137 29.460 -1.195 0.000 1.421 244 W HN 0.707 nan 8.180 nan 0.000 0.544 245 A N 1.465 124.452 122.820 0.279 0.000 2.414 245 A HA 0.941 5.263 4.320 0.003 0.000 0.306 245 A C -1.406 176.530 177.584 0.586 0.000 1.054 245 A CA -0.491 51.750 52.037 0.341 0.000 0.724 245 A CB 1.486 20.576 19.000 0.150 0.000 1.267 245 A HN 1.443 nan 8.150 nan 0.000 0.418 246 A N 0.624 123.755 122.820 0.518 0.000 2.539 246 A HA 0.839 5.160 4.320 0.003 0.000 0.296 246 A C -1.367 176.208 177.584 -0.015 0.000 1.073 246 A CA -0.497 51.685 52.037 0.242 0.000 0.700 246 A CB 1.594 20.633 19.000 0.065 0.000 1.296 246 A HN 2.141 nan 8.150 nan 0.000 0.405 247 V N 1.499 121.171 119.914 -0.403 0.000 2.925 247 V HA 0.638 4.760 4.120 0.003 0.000 0.311 247 V C -1.125 174.696 176.094 -0.455 0.000 1.104 247 V CA -0.517 61.533 62.300 -0.416 0.000 0.954 247 V CB 2.225 33.705 31.823 -0.571 0.000 1.022 247 V HN 0.886 nan 8.190 nan 0.000 0.427 248 V N 6.702 126.426 119.914 -0.317 0.000 2.385 248 V HA 0.501 4.623 4.120 0.003 0.000 0.269 248 V C 0.042 175.921 176.094 -0.359 0.000 1.043 248 V CA 0.018 62.135 62.300 -0.305 0.000 0.906 248 V CB 1.266 32.971 31.823 -0.196 0.000 0.995 248 V HN 0.868 nan 8.190 nan 0.000 0.467 249 V N 4.160 123.799 119.914 -0.458 0.000 2.864 249 V HA 0.738 4.859 4.120 0.003 0.000 0.314 249 V C -2.809 173.117 176.094 -0.281 0.000 1.073 249 V CA -3.048 58.970 62.300 -0.470 0.000 0.956 249 V CB 2.110 33.363 31.823 -0.950 0.000 1.023 249 V HN 0.629 nan 8.190 nan 0.000 0.435 250 P HA 0.172 nan 4.420 nan 0.000 0.262 250 P C -0.046 177.219 177.300 -0.058 0.000 1.199 250 P CA 0.490 63.552 63.100 -0.063 0.000 0.763 250 P CB 0.315 32.012 31.700 -0.006 0.000 0.790 251 S N 3.177 118.845 115.700 -0.053 0.000 2.626 251 S HA 0.213 4.685 4.470 0.003 0.000 0.303 251 S C 1.676 176.285 174.600 0.016 0.000 1.256 251 S CA 1.199 59.382 58.200 -0.029 0.000 1.069 251 S CB -0.553 62.647 63.200 -0.000 0.000 0.807 251 S HN 0.901 nan 8.310 nan 0.000 0.500 252 G N 2.977 111.793 108.800 0.026 0.000 2.279 252 G HA2 -0.197 3.764 3.960 0.003 0.000 0.223 252 G HA3 -0.197 3.764 3.960 0.003 0.000 0.223 252 G C 0.394 175.354 174.900 0.100 0.000 1.015 252 G CA -0.108 45.036 45.100 0.072 0.000 0.621 252 G HN 0.606 nan 8.290 nan 0.000 0.506 253 E N 0.942 121.203 120.200 0.102 0.000 2.403 253 E HA 0.253 4.605 4.350 0.003 0.000 0.188 253 E C 1.728 178.499 176.600 0.284 0.000 1.056 253 E CA 0.445 56.971 56.400 0.210 0.000 0.892 253 E CB 0.228 30.088 29.700 0.266 0.000 1.049 253 E HN 0.674 nan 8.360 nan 0.000 0.465 254 E N 0.811 121.082 120.200 0.119 0.000 2.058 254 E HA -0.186 4.165 4.350 0.003 0.000 0.194 254 E C 1.732 178.512 176.600 0.301 0.000 0.997 254 E CA 1.014 57.462 56.400 0.081 0.000 0.801 254 E CB -0.039 29.599 29.700 -0.104 0.000 0.746 254 E HN 0.129 nan 8.360 nan 0.000 0.450 255 Q N 0.234 120.195 119.800 0.268 0.000 2.376 255 Q HA -0.116 4.225 4.340 0.003 0.000 0.211 255 Q C 1.293 177.413 176.000 0.200 0.000 0.986 255 Q CA 0.879 56.822 55.803 0.233 0.000 0.886 255 Q CB -0.086 28.755 28.738 0.170 0.000 0.927 255 Q HN 0.249 nan 8.270 nan 0.000 0.457 256 R N -0.324 120.315 120.500 0.232 0.000 2.320 256 R HA 0.123 4.464 4.340 0.003 0.000 0.211 256 R C -0.165 176.084 176.300 -0.085 0.000 0.931 256 R CA 0.054 56.168 56.100 0.023 0.000 1.071 256 R CB 0.111 30.424 30.300 0.022 0.000 1.025 256 R HN 0.217 nan 8.270 nan 0.000 0.495 257 Y N -0.010 120.399 120.300 0.181 0.000 2.468 257 Y HA 0.342 4.894 4.550 0.003 0.000 0.342 257 Y C 0.642 176.764 175.900 0.371 0.000 1.021 257 Y CA -0.749 57.521 58.100 0.283 0.000 1.079 257 Y CB 2.136 40.704 38.460 0.179 0.000 1.226 257 Y HN -0.105 nan 8.280 nan 0.000 0.460 258 T N -1.561 113.317 114.554 0.541 0.000 2.923 258 T HA 0.430 4.782 4.350 0.003 0.000 0.311 258 T C -1.445 173.055 174.700 -0.334 0.000 1.183 258 T CA -0.836 61.347 62.100 0.137 0.000 1.020 258 T CB 1.094 69.893 68.868 -0.114 0.000 1.165 258 T HN 0.792 nan 8.240 nan 0.000 0.482 259 c N 3.494 121.603 118.600 -0.818 0.000 2.303 259 c HA 0.621 5.193 4.570 0.003 0.000 0.326 259 c C -0.497 173.120 174.090 -0.790 0.000 1.285 259 c CA -0.370 55.286 56.329 -1.122 0.000 1.675 259 c CB -0.909 40.834 42.510 -1.277 0.000 2.289 259 c HN 0.971 nan 8.230 nan 0.000 0.512 260 H N 5.091 123.991 119.070 -0.284 0.000 2.595 260 H HA 0.378 4.936 4.556 0.003 0.000 0.313 260 H C -0.466 174.771 175.328 -0.151 0.000 1.023 260 H CA -0.145 55.808 56.048 -0.158 0.000 1.218 260 H CB 1.357 31.059 29.762 -0.100 0.000 1.403 260 H HN 0.515 nan 8.280 nan 0.000 0.477 261 V N 4.504 124.395 119.914 -0.039 0.000 2.407 261 V HA 0.206 4.328 4.120 0.003 0.000 0.278 261 V C 0.199 176.281 176.094 -0.019 0.000 1.037 261 V CA -0.612 61.654 62.300 -0.058 0.000 0.900 261 V CB 1.483 33.267 31.823 -0.066 0.000 0.983 261 V HN 0.686 nan 8.190 nan 0.000 0.459 262 Q N 3.260 123.038 119.800 -0.036 0.000 2.327 262 Q HA 0.599 4.941 4.340 0.003 0.000 0.270 262 Q C -1.229 174.771 176.000 -0.000 0.000 1.022 262 Q CA -0.537 55.255 55.803 -0.018 0.000 0.773 262 Q CB 2.219 30.937 28.738 -0.033 0.000 1.251 262 Q HN 0.877 nan 8.270 nan 0.000 0.457 263 H N 0.148 119.157 119.070 -0.102 0.000 3.029 263 H HA 0.074 4.631 4.556 0.003 0.000 0.358 263 H C 0.077 175.377 175.328 -0.048 0.000 1.129 263 H CA -0.522 55.456 56.048 -0.116 0.000 1.230 263 H CB 1.361 31.028 29.762 -0.159 0.000 1.827 263 H HN 0.709 nan 8.280 nan 0.000 0.530 264 E N 2.036 121.913 120.200 -0.538 0.000 2.463 264 E HA -0.053 4.298 4.350 0.003 0.000 0.201 264 E C 1.066 177.572 176.600 -0.157 0.000 1.045 264 E CA 1.063 57.282 56.400 -0.303 0.000 0.872 264 E CB 0.062 29.584 29.700 -0.295 0.000 0.797 264 E HN 0.643 nan 8.360 nan 0.000 0.538 265 G N 0.768 109.530 108.800 -0.063 0.000 2.985 265 G HA2 0.155 4.116 3.960 0.003 0.000 0.209 265 G HA3 0.155 4.116 3.960 0.003 0.000 0.209 265 G C 0.330 175.379 174.900 0.248 0.000 1.165 265 G CA -0.330 44.925 45.100 0.257 0.000 0.776 265 G HN 0.084 nan 8.290 nan 0.000 0.541 266 L N 0.231 121.555 121.223 0.169 0.000 2.322 266 L HA 0.333 4.675 4.340 0.003 0.000 0.279 266 L C -1.179 175.711 176.870 0.033 0.000 1.036 266 L CA -1.900 53.001 54.840 0.102 0.000 0.807 266 L CB 2.156 44.279 42.059 0.106 0.000 1.226 266 L HN -0.106 nan 8.230 nan 0.000 0.433 267 P HA -0.148 nan 4.420 nan 0.000 0.214 267 P C -0.513 176.786 177.300 -0.003 0.000 1.163 267 P CA 1.221 64.317 63.100 -0.006 0.000 0.889 267 P CB 0.206 31.894 31.700 -0.020 0.000 0.790 268 E N -2.296 117.905 120.200 0.001 0.000 2.413 268 E HA 0.396 4.748 4.350 0.003 0.000 0.277 268 E C -3.083 173.523 176.600 0.011 0.000 0.958 268 E CA -2.604 53.796 56.400 0.001 0.000 0.779 268 E CB 0.597 30.295 29.700 -0.003 0.000 1.278 268 E HN -0.202 nan 8.360 nan 0.000 0.456 269 P HA 0.038 nan 4.420 nan 0.000 0.264 269 P C -0.603 176.720 177.300 0.038 0.000 1.179 269 P CA 0.210 63.322 63.100 0.021 0.000 0.763 269 P CB 0.384 32.089 31.700 0.009 0.000 0.806 270 L N 2.311 123.559 121.223 0.042 0.000 2.343 270 L HA 0.416 4.757 4.340 0.003 0.000 0.275 270 L C 0.277 177.171 176.870 0.041 0.000 1.056 270 L CA -0.055 54.808 54.840 0.038 0.000 0.804 270 L CB 1.332 43.409 42.059 0.029 0.000 1.203 270 L HN 0.304 nan 8.230 nan 0.000 0.440 271 T N 4.102 118.670 114.554 0.024 0.000 2.892 271 T HA 0.475 4.827 4.350 0.003 0.000 0.311 271 T C -0.604 174.048 174.700 -0.080 0.000 1.033 271 T CA -0.521 61.556 62.100 -0.039 0.000 0.991 271 T CB 0.808 69.727 68.868 0.085 0.000 0.981 271 T HN 0.075 nan 8.240 nan 0.000 0.457 272 L N 2.725 123.852 121.223 -0.160 0.000 2.352 272 L HA 0.744 5.086 4.340 0.003 0.000 0.269 272 L C 0.294 177.150 176.870 -0.022 0.000 1.034 272 L CA -0.918 53.880 54.840 -0.069 0.000 0.806 272 L CB 1.230 43.257 42.059 -0.054 0.000 1.244 272 L HN 0.621 nan 8.230 nan 0.000 0.447 273 R N -0.009 120.546 120.500 0.091 0.000 2.561 273 R HA 0.272 4.614 4.340 0.003 0.000 0.266 273 R C -1.509 174.933 176.300 0.236 0.000 1.091 273 R CA -0.620 55.601 56.100 0.202 0.000 0.927 273 R CB 1.450 31.837 30.300 0.146 0.000 1.240 273 R HN 0.539 nan 8.270 nan 0.000 0.449 274 W N 4.923 126.311 121.300 0.146 0.000 1.992 274 W HA 0.336 4.997 4.660 0.003 0.000 0.360 274 W C -0.344 176.224 176.519 0.081 0.000 1.369 274 W CA 1.270 58.677 57.345 0.103 0.000 1.403 274 W CB 0.527 30.020 29.460 0.054 0.000 1.215 274 W HN 0.781 nan 8.180 nan 0.000 0.643 275 K N 0.000 119.776 120.400 -1.040 0.000 2.780 275 K HA 0.000 4.322 4.320 0.003 0.000 0.191 275 K CA 0.000 55.781 56.287 -0.844 0.000 0.838 275 K CB 0.000 32.335 32.500 -0.275 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543