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 2fn1_1_B DATA FIRST_RESID 2 DATA SEQUENCE KISEFLHLAL PEEQWLPTIS GVLRQFAEEE CYVYERPPCW YLGKGCQARL DATA SEQUENCE HINADGTQAT FIDDAGEQKW AVDSIADCAR RFMAHPQVKG RRVYGQVGFN DATA SEQUENCE FAAHARGIAF NAGEWPLLTL TVPREELIFE KGNVTVYADX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XPLAVDTALN GEAYKQQVAR AVAEIRRGEY VKVIVSRAIP DATA SEQUENCE LPSRIDMPAT LLYGRQANTP VRSFMFRQEG REALGFSPEL VMSVTGNKVV DATA SEQUENCE TEPLAGTRDR MGNPEHNKAK EAELLHDSKE VLEHILSVKE AIAELEAVCL DATA SEQUENCE PGSVVVEDLM SVRQRGSVQH LGSGVSGQLA ENKDAWDAFT VLFPSITASG DATA SEQUENCE IPKNAALNAI MQIEKTPREL YSGAILLLDD TRFDAALVLR SVFQDSQRCW DATA SEQUENCE IQAGAGIIAQ STPERELTET REKLASIAPY LMV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.688 176.600 0.146 0.000 0.988 2 K CA 0.000 56.352 56.287 0.108 0.000 0.838 2 K CB 0.000 32.579 32.500 0.132 0.000 1.064 3 I N 0.243 120.879 120.570 0.110 0.000 2.575 3 I HA 0.438 4.617 4.170 0.014 0.000 0.285 3 I C -0.095 176.063 176.117 0.069 0.000 1.085 3 I CA 0.497 61.846 61.300 0.081 0.000 1.403 3 I CB 1.308 39.334 38.000 0.043 0.000 1.409 3 I HN 0.556 nan 8.210 nan 0.000 0.557 4 S N 3.857 119.558 115.700 0.002 0.000 2.570 4 S HA 0.654 5.133 4.470 0.014 0.000 0.286 4 S C -0.877 173.646 174.600 -0.129 0.000 1.099 4 S CA -0.808 57.288 58.200 -0.172 0.000 0.913 4 S CB 1.911 64.898 63.200 -0.354 0.000 1.085 4 S HN 0.891 nan 8.310 nan 0.000 0.480 5 E N 0.551 120.649 120.200 -0.171 0.000 2.331 5 E HA 0.568 4.927 4.350 0.014 0.000 0.275 5 E C -2.061 174.515 176.600 -0.039 0.000 0.895 5 E CA -0.773 55.584 56.400 -0.072 0.000 0.753 5 E CB 1.741 31.401 29.700 -0.066 0.000 1.216 5 E HN 0.599 nan 8.360 nan 0.000 0.434 6 F N 4.972 124.844 119.950 -0.130 0.000 2.482 6 F HA 0.538 5.073 4.527 0.014 0.000 0.331 6 F C -1.698 174.054 175.800 -0.081 0.000 1.115 6 F CA -0.609 57.319 58.000 -0.119 0.000 0.955 6 F CB 0.755 39.704 39.000 -0.085 0.000 1.136 6 F HN 0.312 nan 8.300 nan 0.000 0.452 7 L N 6.385 127.107 121.223 -0.836 0.000 2.381 7 L HA 0.334 4.682 4.340 0.014 0.000 0.274 7 L C -0.780 175.582 176.870 -0.847 0.000 0.988 7 L CA -0.898 53.559 54.840 -0.638 0.000 0.824 7 L CB 1.626 43.475 42.059 -0.350 0.000 1.263 7 L HN 0.583 nan 8.230 nan 0.000 0.410 8 H N 5.076 123.769 119.070 -0.628 0.000 2.668 8 H HA 0.411 4.975 4.556 0.014 0.000 0.303 8 H C -1.104 174.104 175.328 -0.201 0.000 1.074 8 H CA -0.343 55.480 56.048 -0.375 0.000 1.406 8 H CB 1.041 30.706 29.762 -0.162 0.000 1.442 8 H HN 0.478 nan 8.280 nan 0.000 0.482 9 L N 4.509 125.477 121.223 -0.424 0.000 2.275 9 L HA 0.336 4.684 4.340 0.014 0.000 0.288 9 L C 1.022 177.854 176.870 -0.064 0.000 1.046 9 L CA -0.853 53.891 54.840 -0.161 0.000 0.805 9 L CB 1.478 43.457 42.059 -0.133 0.000 1.193 9 L HN 0.611 nan 8.230 nan 0.000 0.426 10 A N 5.496 128.399 122.820 0.137 0.000 2.728 10 A HA 0.387 4.716 4.320 0.014 0.000 0.258 10 A C 0.266 177.949 177.584 0.164 0.000 1.454 10 A CA -0.217 51.948 52.037 0.214 0.000 1.146 10 A CB -0.791 18.311 19.000 0.171 0.000 0.985 10 A HN 0.619 nan 8.150 nan 0.000 0.603 11 L N 0.928 122.265 121.223 0.191 0.000 2.292 11 L HA 0.338 4.686 4.340 0.014 0.000 0.284 11 L C -2.201 174.828 176.870 0.265 0.000 1.065 11 L CA -2.122 52.852 54.840 0.224 0.000 0.806 11 L CB 1.222 43.455 42.059 0.290 0.000 1.175 11 L HN 0.159 nan 8.230 nan 0.000 0.431 12 P HA 0.028 nan 4.420 nan 0.000 0.272 12 P C 0.456 177.324 177.300 -0.719 0.000 1.223 12 P CA -0.307 62.669 63.100 -0.208 0.000 0.784 12 P CB 0.783 32.383 31.700 -0.167 0.000 0.923 13 E N 2.192 121.699 120.200 -1.155 0.000 2.086 13 E HA -0.337 4.022 4.350 0.014 0.000 0.200 13 E C 2.126 178.164 176.600 -0.937 0.000 1.012 13 E CA 2.368 57.671 56.400 -1.828 0.000 0.812 13 E CB -0.469 28.526 29.700 -1.174 0.000 0.743 13 E HN 0.541 nan 8.360 nan 0.000 0.453 14 E N 0.326 120.207 120.200 -0.532 0.000 2.253 14 E HA -0.307 4.052 4.350 0.014 0.000 0.202 14 E C 1.705 178.151 176.600 -0.257 0.000 1.014 14 E CA 1.987 58.197 56.400 -0.316 0.000 0.823 14 E CB -0.731 28.833 29.700 -0.227 0.000 0.736 14 E HN 0.562 nan 8.360 nan 0.000 0.478 15 Q N -2.296 117.343 119.800 -0.268 0.000 2.282 15 Q HA 0.079 4.427 4.340 0.014 0.000 0.206 15 Q C 1.635 177.652 176.000 0.028 0.000 0.878 15 Q CA -0.117 55.622 55.803 -0.107 0.000 0.944 15 Q CB 0.319 29.025 28.738 -0.052 0.000 1.100 15 Q HN 0.739 nan 8.270 nan 0.000 0.509 16 W N 0.663 121.877 121.300 -0.143 0.000 2.408 16 W HA -0.075 4.593 4.660 0.013 0.000 0.311 16 W C 1.790 178.113 176.519 -0.327 0.000 1.190 16 W CA 0.334 57.569 57.345 -0.183 0.000 1.321 16 W CB -1.070 28.322 29.460 -0.115 0.000 1.143 16 W HN 0.156 nan 8.180 nan 0.000 0.501 17 L N 0.262 121.432 121.223 -0.088 0.000 2.012 17 L HA -0.190 4.159 4.340 0.014 0.000 0.210 17 L C -0.273 176.402 176.870 -0.325 0.000 1.073 17 L CA 1.895 56.546 54.840 -0.314 0.000 0.748 17 L CB -1.838 40.080 42.059 -0.234 0.000 0.891 17 L HN -0.129 nan 8.230 nan 0.000 0.431 18 P HA -0.153 nan 4.420 nan 0.000 0.216 18 P C 1.534 178.713 177.300 -0.202 0.000 1.153 18 P CA 1.636 64.622 63.100 -0.190 0.000 0.858 18 P CB -0.056 31.561 31.700 -0.138 0.000 0.789 19 T N -0.586 113.853 114.554 -0.192 0.000 2.708 19 T HA -0.116 4.243 4.350 0.014 0.000 0.266 19 T C 1.764 176.246 174.700 -0.364 0.000 1.037 19 T CA 1.106 63.091 62.100 -0.192 0.000 1.146 19 T CB -0.926 67.885 68.868 -0.095 0.000 0.865 19 T HN 0.054 nan 8.240 nan 0.000 0.435 20 I N 1.810 122.001 120.570 -0.632 0.000 2.127 20 I HA -0.232 3.946 4.170 0.014 0.000 0.241 20 I C 2.804 178.569 176.117 -0.586 0.000 1.075 20 I CA 1.705 62.452 61.300 -0.920 0.000 1.334 20 I CB -0.429 36.851 38.000 -1.199 0.000 1.040 20 I HN 0.333 nan 8.210 nan 0.000 0.405 21 S N 0.527 115.955 115.700 -0.454 0.000 2.428 21 S HA -0.030 4.449 4.470 0.014 0.000 0.230 21 S C 2.141 176.593 174.600 -0.247 0.000 1.014 21 S CA 0.723 58.732 58.200 -0.317 0.000 0.957 21 S CB -0.887 62.173 63.200 -0.234 0.000 0.784 21 S HN 0.475 nan 8.310 nan 0.000 0.499 22 G N 1.552 110.218 108.800 -0.223 0.000 2.422 22 G HA2 -0.115 3.854 3.960 0.014 0.000 0.218 22 G HA3 -0.115 3.854 3.960 0.014 0.000 0.218 22 G C 1.405 176.199 174.900 -0.176 0.000 1.146 22 G CA 1.039 46.043 45.100 -0.160 0.000 0.769 22 G HN 0.472 nan 8.290 nan 0.000 0.547 23 V N 0.719 120.492 119.914 -0.234 0.000 2.307 23 V HA -0.111 4.018 4.120 0.014 0.000 0.245 23 V C 2.657 178.406 176.094 -0.575 0.000 1.045 23 V CA 1.534 63.677 62.300 -0.261 0.000 1.024 23 V CB -0.492 31.246 31.823 -0.142 0.000 0.651 23 V HN 0.357 nan 8.190 nan 0.000 0.449 24 L N 0.614 121.452 121.223 -0.641 0.000 2.043 24 L HA -0.231 4.118 4.340 0.014 0.000 0.212 24 L C 2.529 179.179 176.870 -0.367 0.000 1.075 24 L CA 2.244 56.676 54.840 -0.680 0.000 0.752 24 L CB -0.870 40.956 42.059 -0.388 0.000 0.891 24 L HN 0.230 nan 8.230 nan 0.000 0.432 25 R N -1.016 119.346 120.500 -0.229 0.000 2.119 25 R HA -0.216 4.133 4.340 0.014 0.000 0.246 25 R C 2.140 178.412 176.300 -0.048 0.000 1.146 25 R CA 1.925 57.958 56.100 -0.111 0.000 0.962 25 R CB -0.159 30.087 30.300 -0.089 0.000 0.863 25 R HN 0.543 nan 8.270 nan 0.000 0.442 26 Q N -0.536 119.240 119.800 -0.041 0.000 2.291 26 Q HA -0.124 4.224 4.340 0.014 0.000 0.205 26 Q C 1.524 177.678 176.000 0.257 0.000 0.970 26 Q CA 0.816 56.672 55.803 0.089 0.000 0.876 26 Q CB -0.048 28.759 28.738 0.115 0.000 0.935 26 Q HN 0.348 nan 8.270 nan 0.000 0.455 27 F N 0.798 120.744 119.950 -0.006 0.000 2.771 27 F HA 0.136 4.672 4.527 0.014 0.000 0.299 27 F C 1.899 177.683 175.800 -0.026 0.000 1.177 27 F CA -0.477 57.516 58.000 -0.012 0.000 1.450 27 F CB -1.396 37.595 39.000 -0.015 0.000 1.114 27 F HN 0.041 nan 8.300 nan 0.000 0.587 28 A N 1.110 124.019 122.820 0.148 0.000 5.153 28 A HA -0.432 3.897 4.320 0.014 0.000 0.367 28 A C 1.744 179.354 177.584 0.042 0.000 1.537 28 A CA 3.309 55.384 52.037 0.064 0.000 0.694 28 A CB -1.558 nan 19.000 nan 0.000 1.545 28 A HN 0.482 nan 8.150 nan 0.000 0.422 29 E N 0.037 120.251 120.200 0.023 0.000 2.548 29 E HA 0.471 4.830 4.350 0.014 0.000 0.206 29 E C 0.364 176.955 176.600 -0.015 0.000 1.005 29 E CA 1.046 57.443 56.400 -0.004 0.000 0.951 29 E CB -0.059 29.634 29.700 -0.012 0.000 1.035 29 E HN 0.817 nan 8.360 nan 0.000 0.470 30 E N 0.839 121.037 120.200 -0.004 0.000 2.383 30 E HA 0.150 4.508 4.350 0.014 0.000 0.264 30 E C -0.418 176.144 176.600 -0.063 0.000 1.050 30 E CA -0.349 56.026 56.400 -0.040 0.000 0.896 30 E CB 0.525 30.183 29.700 -0.070 0.000 0.982 30 E HN 0.464 nan 8.360 nan 0.000 0.424 31 E N 2.073 122.218 120.200 -0.092 0.000 2.414 31 E HA 0.092 4.451 4.350 0.014 0.000 0.263 31 E C -0.450 176.000 176.600 -0.250 0.000 1.000 31 E CA 0.003 56.307 56.400 -0.158 0.000 0.914 31 E CB 0.214 29.861 29.700 -0.088 0.000 0.948 31 E HN 0.524 nan 8.360 nan 0.000 0.444 32 C N 1.521 120.547 119.300 -0.456 0.000 3.320 32 C HA 0.694 5.162 4.460 0.014 0.000 0.335 32 C C -1.748 172.807 174.990 -0.725 0.000 1.430 32 C CA -1.066 57.730 59.018 -0.370 0.000 1.271 32 C CB 0.466 28.299 27.740 0.155 0.000 1.609 32 C HN 0.736 nan 8.230 nan 0.000 0.457 33 Y N -0.038 120.339 120.300 0.129 0.000 2.358 33 Y HA 0.643 5.201 4.550 0.014 0.000 0.324 33 Y C -0.401 175.632 175.900 0.221 0.000 1.123 33 Y CA -0.806 57.373 58.100 0.130 0.000 1.067 33 Y CB 1.896 40.209 38.460 -0.245 0.000 1.230 33 Y HN 0.693 nan 8.280 nan 0.000 0.429 34 V N 3.758 123.969 119.914 0.495 0.000 2.604 34 V HA 0.479 4.607 4.120 0.014 0.000 0.305 34 V C -1.453 175.050 176.094 0.682 0.000 1.043 34 V CA -1.104 61.526 62.300 0.549 0.000 0.888 34 V CB 2.058 34.136 31.823 0.425 0.000 0.995 34 V HN 0.670 nan 8.190 nan 0.000 0.429 35 Y N 2.642 123.264 120.300 0.536 0.000 2.362 35 Y HA 0.396 4.955 4.550 0.015 0.000 0.326 35 Y C -0.278 175.740 175.900 0.195 0.000 1.083 35 Y CA -0.518 57.806 58.100 0.373 0.000 1.073 35 Y CB 1.672 40.352 38.460 0.366 0.000 1.211 35 Y HN 0.738 nan 8.280 nan 0.000 0.433 36 E N 6.581 126.496 120.200 -0.475 0.000 2.115 36 E HA 0.295 4.654 4.350 0.014 0.000 0.282 36 E C -0.980 175.295 176.600 -0.542 0.000 0.987 36 E CA -0.711 55.150 56.400 -0.898 0.000 0.797 36 E CB 0.743 29.309 29.700 -1.890 0.000 1.086 36 E HN 0.713 nan 8.360 nan 0.000 0.397 37 R N 4.634 125.042 120.500 -0.153 0.000 2.407 37 R HA 0.360 4.708 4.340 0.014 0.000 0.298 37 R C -2.553 173.743 176.300 -0.007 0.000 1.166 37 R CA -1.399 54.688 56.100 -0.022 0.000 1.006 37 R CB 1.552 31.989 30.300 0.230 0.000 1.145 37 R HN 0.368 nan 8.270 nan 0.000 0.538 38 P HA -0.012 nan 4.420 nan 0.000 0.263 38 P C -1.970 175.352 177.300 0.037 0.000 1.175 38 P CA -0.740 62.348 63.100 -0.019 0.000 0.761 38 P CB 0.221 31.924 31.700 0.005 0.000 0.794 39 P HA 0.183 nan 4.420 nan 0.000 0.253 39 P C -0.463 176.860 177.300 0.039 0.000 1.260 39 P CA 0.334 63.467 63.100 0.055 0.000 0.800 39 P CB -0.391 31.345 31.700 0.059 0.000 1.162 40 C N -0.597 118.689 119.300 -0.023 0.000 2.454 40 C HA 0.537 5.005 4.460 0.014 0.000 0.336 40 C C -0.450 174.452 174.990 -0.146 0.000 1.189 40 C CA -0.659 58.290 59.018 -0.115 0.000 1.877 40 C CB 0.427 27.901 27.740 -0.444 0.000 2.348 40 C HN 0.215 nan 8.230 nan 0.000 0.508 41 W N 1.213 122.454 121.300 -0.098 0.000 2.475 41 W HA 0.536 5.205 4.660 0.015 0.000 0.317 41 W C -0.844 175.718 176.519 0.072 0.000 1.046 41 W CA -0.265 57.117 57.345 0.061 0.000 1.215 41 W CB 0.489 30.007 29.460 0.097 0.000 1.335 41 W HN 0.580 nan 8.180 nan 0.000 0.471 42 Y N 4.095 124.736 120.300 0.569 0.000 2.353 42 Y HA 0.499 5.057 4.550 0.014 0.000 0.340 42 Y C -0.288 175.979 175.900 0.612 0.000 0.972 42 Y CA -0.965 57.473 58.100 0.563 0.000 1.157 42 Y CB 0.630 39.414 38.460 0.540 0.000 1.157 42 Y HN 0.013 nan 8.280 nan 0.000 0.495 43 L N 3.544 125.163 121.223 0.661 0.000 2.305 43 L HA 0.705 5.054 4.340 0.014 0.000 0.284 43 L C 0.516 177.630 176.870 0.407 0.000 1.013 43 L CA -0.363 54.809 54.840 0.553 0.000 0.819 43 L CB 1.620 44.032 42.059 0.588 0.000 1.227 43 L HN 0.765 nan 8.230 nan 0.000 0.417 44 G N 1.968 110.853 108.800 0.142 0.000 2.388 44 G HA2 0.652 4.621 3.960 0.014 0.000 0.330 44 G HA3 0.652 4.621 3.960 0.014 0.000 0.330 44 G C -1.178 173.762 174.900 0.066 0.000 1.142 44 G CA -0.507 44.573 45.100 -0.033 0.000 0.908 44 G HN 0.478 nan 8.290 nan 0.000 0.473 45 K N 1.370 121.731 120.400 -0.065 0.000 2.397 45 K HA 0.616 4.944 4.320 0.014 0.000 0.253 45 K C 0.537 177.070 176.600 -0.112 0.000 0.932 45 K CA 0.360 56.486 56.287 -0.269 0.000 0.795 45 K CB 1.490 33.565 32.500 -0.709 0.000 1.159 45 K HN 1.435 nan 8.250 nan 0.000 0.424 46 G N 1.626 110.382 108.800 -0.072 0.000 2.698 46 G HA2 -0.264 3.705 3.960 0.014 0.000 0.233 46 G HA3 -0.264 3.705 3.960 0.014 0.000 0.233 46 G C -1.076 173.870 174.900 0.077 0.000 1.352 46 G CA -0.267 44.824 45.100 -0.015 0.000 0.879 46 G HN 0.974 nan 8.290 nan 0.000 0.567 47 C N -0.494 118.824 119.300 0.030 0.000 2.607 47 C HA 0.774 5.243 4.460 0.014 0.000 0.350 47 C C 1.075 176.054 174.990 -0.018 0.000 1.101 47 C CA 0.484 59.517 59.018 0.025 0.000 1.282 47 C CB 0.954 28.706 27.740 0.019 0.000 1.825 47 C HN 1.044 nan 8.230 nan 0.000 0.460 48 Q N 3.401 123.190 119.800 -0.019 0.000 2.324 48 Q HA 0.485 4.834 4.340 0.014 0.000 0.207 48 Q C 0.423 176.378 176.000 -0.075 0.000 0.928 48 Q CA 0.985 56.768 55.803 -0.033 0.000 0.890 48 Q CB 0.637 29.368 28.738 -0.013 0.000 1.001 48 Q HN 0.933 nan 8.270 nan 0.000 0.517 49 A N 0.523 123.303 122.820 -0.066 0.000 2.513 49 A HA 0.649 4.977 4.320 0.014 0.000 0.296 49 A C -1.467 176.142 177.584 0.042 0.000 1.052 49 A CA -0.666 51.294 52.037 -0.128 0.000 0.714 49 A CB 1.513 20.453 19.000 -0.101 0.000 1.279 49 A HN 0.221 nan 8.150 nan 0.000 0.397 50 R N 1.852 122.259 120.500 -0.155 0.000 2.621 50 R HA 0.667 5.015 4.340 0.014 0.000 0.284 50 R C -2.025 174.039 176.300 -0.394 0.000 0.998 50 R CA -0.707 55.258 56.100 -0.226 0.000 0.895 50 R CB 1.526 31.698 30.300 -0.213 0.000 1.195 50 R HN 0.776 nan 8.270 nan 0.000 0.450 51 L N 4.080 124.877 121.223 -0.710 0.000 2.282 51 L HA 0.423 4.772 4.340 0.014 0.000 0.288 51 L C -1.194 175.465 176.870 -0.352 0.000 1.033 51 L CA -0.121 54.387 54.840 -0.554 0.000 0.807 51 L CB 1.143 42.761 42.059 -0.735 0.000 1.209 51 L HN 0.666 nan 8.230 nan 0.000 0.423 52 H N 6.549 125.432 119.070 -0.311 0.000 2.547 52 H HA 0.426 4.991 4.556 0.015 0.000 0.342 52 H C -1.461 173.784 175.328 -0.139 0.000 1.048 52 H CA -0.757 55.167 56.048 -0.207 0.000 1.204 52 H CB 1.475 31.134 29.762 -0.171 0.000 1.493 52 H HN 0.463 nan 8.280 nan 0.000 0.511 53 I N 5.957 126.253 120.570 -0.458 0.000 2.362 53 I HA 0.049 4.228 4.170 0.014 0.000 0.289 53 I C 0.639 176.522 176.117 -0.390 0.000 0.994 53 I CA -0.875 60.259 61.300 -0.275 0.000 1.158 53 I CB 0.775 38.673 38.000 -0.169 0.000 1.315 53 I HN 0.652 nan 8.210 nan 0.000 0.451 54 N N 5.404 124.025 118.700 -0.132 0.000 2.317 54 N HA 0.134 4.883 4.740 0.014 0.000 0.245 54 N C 0.908 176.445 175.510 0.045 0.000 1.294 54 N CA 0.061 53.117 53.050 0.009 0.000 0.924 54 N CB 0.617 39.208 38.487 0.174 0.000 1.186 54 N HN 0.574 nan 8.380 nan 0.000 0.495 55 A N -0.250 122.648 122.820 0.131 0.000 1.972 55 A HA -0.200 4.129 4.320 0.014 0.000 0.219 55 A C 1.237 179.001 177.584 0.301 0.000 1.169 55 A CA 1.930 54.083 52.037 0.194 0.000 0.635 55 A CB -0.869 18.267 19.000 0.227 0.000 0.810 55 A HN 0.886 nan 8.150 nan 0.000 0.446 56 D N -2.942 117.617 120.400 0.266 0.000 2.339 56 D HA 0.324 4.972 4.640 0.014 0.000 0.217 56 D C 1.116 177.637 176.300 0.368 0.000 1.050 56 D CA 0.778 54.966 54.000 0.313 0.000 0.856 56 D CB -0.393 40.473 40.800 0.109 0.000 0.922 56 D HN 0.665 nan 8.370 nan 0.000 0.518 57 G N 0.216 109.147 108.800 0.219 0.000 2.153 57 G HA2 -0.344 3.625 3.960 0.014 0.000 0.252 57 G HA3 -0.344 3.625 3.960 0.014 0.000 0.252 57 G C 1.087 176.088 174.900 0.169 0.000 0.994 57 G CA 0.973 46.119 45.100 0.076 0.000 0.698 57 G HN 0.600 nan 8.290 nan 0.000 0.521 58 T N -3.247 111.394 114.554 0.145 0.000 3.065 58 T HA 0.407 4.765 4.350 0.014 0.000 0.252 58 T C 0.741 175.504 174.700 0.106 0.000 1.099 58 T CA 1.056 63.231 62.100 0.125 0.000 1.063 58 T CB 0.407 69.332 68.868 0.096 0.000 0.948 58 T HN 0.520 nan 8.240 nan 0.000 0.506 59 Q N 0.708 120.567 119.800 0.099 0.000 2.275 59 Q HA 0.690 5.038 4.340 0.014 0.000 0.266 59 Q C -1.515 174.543 176.000 0.096 0.000 1.002 59 Q CA -0.788 55.074 55.803 0.100 0.000 0.761 59 Q CB 2.336 31.132 28.738 0.097 0.000 1.255 59 Q HN 0.393 nan 8.270 nan 0.000 0.446 60 A N 2.112 124.995 122.820 0.105 0.000 2.276 60 A HA 0.740 5.069 4.320 0.014 0.000 0.316 60 A C -0.464 177.138 177.584 0.030 0.000 1.229 60 A CA -0.339 51.749 52.037 0.086 0.000 0.851 60 A CB 0.837 19.937 19.000 0.166 0.000 1.165 60 A HN 0.556 nan 8.150 nan 0.000 0.513 61 T N 2.410 116.924 114.554 -0.068 0.000 2.840 61 T HA 0.445 4.804 4.350 0.014 0.000 0.287 61 T C -0.836 173.636 174.700 -0.379 0.000 0.991 61 T CA -0.136 61.853 62.100 -0.185 0.000 0.964 61 T CB 0.632 69.435 68.868 -0.108 0.000 0.954 61 T HN 0.475 nan 8.240 nan 0.000 0.438 62 F N 4.352 123.810 119.950 -0.820 0.000 2.404 62 F HA 0.702 5.238 4.527 0.014 0.000 0.345 62 F C -0.808 174.766 175.800 -0.377 0.000 1.110 62 F CA -1.131 56.392 58.000 -0.795 0.000 1.130 62 F CB 0.409 38.629 39.000 -1.300 0.000 1.129 62 F HN 0.440 nan 8.300 nan 0.000 0.500 63 I N 6.322 126.267 120.570 -1.041 0.000 2.466 63 I HA 0.368 4.547 4.170 0.014 0.000 0.289 63 I C -1.228 174.371 176.117 -0.864 0.000 1.026 63 I CA -0.573 60.309 61.300 -0.697 0.000 1.078 63 I CB 1.668 39.427 38.000 -0.402 0.000 1.249 63 I HN 0.630 nan 8.210 nan 0.000 0.429 64 D N 2.518 122.603 120.400 -0.526 0.000 3.009 64 D HA 0.126 4.775 4.640 0.014 0.000 0.318 64 D C 0.206 176.441 176.300 -0.109 0.000 1.273 64 D CA -0.445 53.381 54.000 -0.291 0.000 1.001 64 D CB 0.325 41.003 40.800 -0.203 0.000 1.411 64 D HN 0.393 nan 8.370 nan 0.000 0.577 65 D N -1.352 119.026 120.400 -0.038 0.000 2.371 65 D HA 0.136 4.785 4.640 0.014 0.000 0.221 65 D C 1.440 177.749 176.300 0.016 0.000 0.986 65 D CA 1.082 55.076 54.000 -0.011 0.000 0.899 65 D CB -0.100 40.700 40.800 0.002 0.000 0.902 65 D HN 0.437 nan 8.370 nan 0.000 0.530 66 A N -0.723 122.126 122.820 0.047 0.000 2.218 66 A HA 0.576 4.905 4.320 0.014 0.000 0.209 66 A C 1.253 178.869 177.584 0.053 0.000 1.168 66 A CA 0.807 52.886 52.037 0.069 0.000 0.804 66 A CB -0.067 19.008 19.000 0.125 0.000 0.834 66 A HN 0.394 nan 8.150 nan 0.000 0.482 67 G N -0.866 107.944 108.800 0.017 0.000 2.362 67 G HA2 0.020 3.988 3.960 0.014 0.000 0.517 67 G HA3 0.020 3.988 3.960 0.014 0.000 0.517 67 G C -1.029 173.855 174.900 -0.027 0.000 1.256 67 G CA -0.596 44.501 45.100 -0.006 0.000 1.027 67 G HN 0.270 nan 8.290 nan 0.000 0.491 68 E N 0.599 120.780 120.200 -0.031 0.000 2.249 68 E HA 0.471 4.829 4.350 0.014 0.000 0.280 68 E C -0.285 176.327 176.600 0.020 0.000 1.016 68 E CA -0.216 56.154 56.400 -0.050 0.000 0.830 68 E CB 1.219 30.875 29.700 -0.073 0.000 1.081 68 E HN 0.462 nan 8.360 nan 0.000 0.395 69 Q N 2.289 122.111 119.800 0.035 0.000 2.340 69 Q HA 0.330 4.678 4.340 0.014 0.000 0.268 69 Q C -0.824 175.200 176.000 0.041 0.000 1.031 69 Q CA -1.032 54.837 55.803 0.111 0.000 0.804 69 Q CB 2.105 31.010 28.738 0.278 0.000 1.286 69 Q HN 0.078 nan 8.270 nan 0.000 0.448 70 K N 1.854 122.328 120.400 0.122 0.000 2.276 70 K HA 0.267 4.596 4.320 0.014 0.000 0.285 70 K C -0.792 176.013 176.600 0.342 0.000 1.062 70 K CA -0.092 56.278 56.287 0.139 0.000 0.918 70 K CB 0.776 33.342 32.500 0.110 0.000 1.055 70 K HN 0.462 nan 8.250 nan 0.000 0.477 71 W N 0.349 121.694 121.300 0.075 0.000 2.497 71 W HA 0.437 5.105 4.660 0.014 0.000 0.359 71 W C 0.277 176.823 176.519 0.044 0.000 1.131 71 W CA -1.586 55.792 57.345 0.055 0.000 1.280 71 W CB 0.531 30.027 29.460 0.060 0.000 1.319 71 W HN 0.516 nan 8.180 nan 0.000 0.626 72 A N 1.134 124.096 122.820 0.237 0.000 2.404 72 A HA 0.514 4.843 4.320 0.014 0.000 0.273 72 A C 0.362 178.035 177.584 0.148 0.000 1.144 72 A CA -0.180 51.940 52.037 0.138 0.000 0.806 72 A CB -0.271 18.766 19.000 0.061 0.000 1.080 72 A HN 1.000 nan 8.150 nan 0.000 0.509 73 V N 1.960 121.958 119.914 0.140 0.000 3.273 73 V HA 0.374 4.503 4.120 0.014 0.000 0.379 73 V C 1.157 177.327 176.094 0.126 0.000 1.256 73 V CA 1.464 63.848 62.300 0.140 0.000 1.455 73 V CB -1.550 30.359 31.823 0.144 0.000 1.247 73 V HN 1.011 nan 8.190 nan 0.000 0.469 74 D N -0.290 120.165 120.400 0.091 0.000 2.234 74 D HA 0.266 4.914 4.640 0.014 0.000 0.205 74 D C 1.186 177.528 176.300 0.071 0.000 0.962 74 D CA 1.232 55.271 54.000 0.065 0.000 0.855 74 D CB 0.326 nan 40.800 nan 0.000 0.951 74 D HN 0.838 nan 8.370 nan 0.000 0.500 75 S N -1.352 114.398 115.700 0.083 0.000 2.536 75 S HA 0.386 4.865 4.470 0.014 0.000 0.246 75 S C 0.698 175.359 174.600 0.101 0.000 1.077 75 S CA -0.546 57.706 58.200 0.088 0.000 1.091 75 S CB 0.186 63.416 63.200 0.050 0.000 1.148 75 S HN 0.295 nan 8.310 nan 0.000 0.447 76 I N 3.587 124.248 120.570 0.151 0.000 2.151 76 I HA -0.213 3.965 4.170 0.014 0.000 0.243 76 I C 2.821 178.983 176.117 0.076 0.000 1.080 76 I CA 1.799 63.185 61.300 0.142 0.000 1.339 76 I CB -0.560 37.584 38.000 0.240 0.000 1.039 76 I HN 0.776 nan 8.210 nan 0.000 0.409 77 A N 0.600 123.502 122.820 0.136 0.000 1.917 77 A HA -0.293 4.036 4.320 0.014 0.000 0.219 77 A C 1.978 179.483 177.584 -0.131 0.000 1.182 77 A CA 2.391 54.461 52.037 0.055 0.000 0.633 77 A CB -0.670 18.462 19.000 0.220 0.000 0.819 77 A HN 0.384 nan 8.150 nan 0.000 0.448 78 D N -0.628 119.742 120.400 -0.049 0.000 2.117 78 D HA -0.105 4.543 4.640 0.014 0.000 0.198 78 D C 2.095 178.326 176.300 -0.116 0.000 0.982 78 D CA 1.305 55.253 54.000 -0.087 0.000 0.828 78 D CB -0.653 40.116 40.800 -0.052 0.000 0.967 78 D HN 0.458 nan 8.370 nan 0.000 0.464 79 C N 1.264 120.547 119.300 -0.028 0.000 2.388 79 C HA -0.164 4.305 4.460 0.014 0.000 0.277 79 C C 2.942 177.983 174.990 0.086 0.000 1.210 79 C CA 1.141 60.244 59.018 0.141 0.000 1.743 79 C CB -1.113 26.771 27.740 0.239 0.000 2.047 79 C HN 0.390 nan 8.230 nan 0.000 0.458 80 A N 0.358 123.042 122.820 -0.227 0.000 1.908 80 A HA -0.235 4.094 4.320 0.014 0.000 0.218 80 A C 2.175 179.425 177.584 -0.556 0.000 1.181 80 A CA 1.894 53.583 52.037 -0.580 0.000 0.627 80 A CB -0.572 17.604 19.000 -1.374 0.000 0.818 80 A HN 0.700 nan 8.150 nan 0.000 0.445 81 R N -1.173 118.988 120.500 -0.565 0.000 2.073 81 R HA -0.113 4.235 4.340 0.014 0.000 0.234 81 R C 2.552 178.791 176.300 -0.102 0.000 1.134 81 R CA 1.603 57.529 56.100 -0.289 0.000 0.952 81 R CB -0.335 29.847 30.300 -0.197 0.000 0.850 81 R HN 0.562 nan 8.270 nan 0.000 0.433 82 R N 0.025 120.457 120.500 -0.114 0.000 2.091 82 R HA -0.179 4.170 4.340 0.014 0.000 0.238 82 R C 2.077 178.439 176.300 0.103 0.000 1.136 82 R CA 1.608 57.619 56.100 -0.149 0.000 0.959 82 R CB -0.293 29.683 30.300 -0.541 0.000 0.856 82 R HN 0.185 nan 8.270 nan 0.000 0.437 83 F N 0.788 120.851 119.950 0.189 0.000 2.075 83 F HA -0.246 4.289 4.527 0.014 0.000 0.297 83 F C 2.084 177.969 175.800 0.141 0.000 1.113 83 F CA 1.514 59.675 58.000 0.268 0.000 1.218 83 F CB -0.076 39.051 39.000 0.211 0.000 0.984 83 F HN -0.018 nan 8.300 nan 0.000 0.472 84 M N 0.396 120.106 119.600 0.183 0.000 2.213 84 M HA -0.104 4.385 4.480 0.014 0.000 0.263 84 M C 2.237 178.537 176.300 -0.001 0.000 1.062 84 M CA 1.530 56.879 55.300 0.082 0.000 1.105 84 M CB -2.085 30.625 32.600 0.184 0.000 1.385 84 M HN 0.325 nan 8.290 nan 0.000 0.417 85 A N -1.362 121.458 122.820 0.000 0.000 2.251 85 A HA -0.020 4.309 4.320 0.014 0.000 0.209 85 A C 0.847 178.390 177.584 -0.069 0.000 1.187 85 A CA -0.112 51.903 52.037 -0.037 0.000 0.823 85 A CB -0.870 18.100 19.000 -0.051 0.000 0.846 85 A HN 0.412 nan 8.150 nan 0.000 0.486 86 H N 0.583 119.555 119.070 -0.163 0.000 2.764 86 H HA 0.124 4.688 4.556 0.014 0.000 0.341 86 H C -1.773 173.465 175.328 -0.149 0.000 1.072 86 H CA -1.344 54.592 56.048 -0.187 0.000 1.444 86 H CB 1.279 30.884 29.762 -0.261 0.000 1.458 86 H HN 0.016 nan 8.280 nan 0.000 0.572 87 P HA -0.170 nan 4.420 nan 0.000 0.217 87 P C 1.368 178.710 177.300 0.070 0.000 1.148 87 P CA 1.264 64.315 63.100 -0.081 0.000 0.828 87 P CB 0.317 31.924 31.700 -0.156 0.000 0.783 88 Q N -0.690 119.304 119.800 0.324 0.000 2.226 88 Q HA -0.094 4.255 4.340 0.014 0.000 0.204 88 Q C 1.698 177.699 176.000 0.001 0.000 0.975 88 Q CA 1.413 57.322 55.803 0.178 0.000 0.866 88 Q CB -0.639 28.223 28.738 0.206 0.000 0.915 88 Q HN 0.078 nan 8.270 nan 0.000 0.440 89 V N -0.600 119.274 119.914 -0.066 0.000 2.788 89 V HA 0.128 4.256 4.120 0.014 0.000 0.241 89 V C 0.831 176.854 176.094 -0.118 0.000 1.083 89 V CA 0.855 63.031 62.300 -0.207 0.000 1.103 89 V CB -0.774 30.736 31.823 -0.522 0.000 0.800 89 V HN 0.322 nan 8.190 nan 0.000 0.476 90 K N 1.091 121.443 120.400 -0.081 0.000 2.504 90 K HA 0.317 4.645 4.320 0.014 0.000 0.278 90 K C 1.282 177.848 176.600 -0.057 0.000 1.025 90 K CA 0.849 57.100 56.287 -0.059 0.000 1.093 90 K CB -1.380 31.091 32.500 -0.048 0.000 0.873 90 K HN 1.453 nan 8.250 nan 0.000 0.483 91 G N 1.135 109.901 108.800 -0.058 0.000 2.175 91 G HA2 -0.166 3.802 3.960 0.014 0.000 0.244 91 G HA3 -0.166 3.802 3.960 0.014 0.000 0.244 91 G C 0.151 174.999 174.900 -0.086 0.000 0.982 91 G CA 0.230 45.293 45.100 -0.061 0.000 0.641 91 G HN 0.773 nan 8.290 nan 0.000 0.527 92 R N 0.085 120.529 120.500 -0.094 0.000 2.637 92 R HA 0.521 4.870 4.340 0.014 0.000 0.291 92 R C 0.418 176.641 176.300 -0.128 0.000 0.963 92 R CA -1.005 55.030 56.100 -0.109 0.000 0.901 92 R CB 0.997 31.246 30.300 -0.084 0.000 1.160 92 R HN 0.286 nan 8.270 nan 0.000 0.457 93 R N 0.780 121.186 120.500 -0.158 0.000 2.522 93 R HA 0.171 4.520 4.340 0.014 0.000 0.284 93 R C -0.261 175.885 176.300 -0.257 0.000 1.032 93 R CA 0.129 56.060 56.100 -0.281 0.000 1.049 93 R CB 0.543 30.627 30.300 -0.360 0.000 0.956 93 R HN 0.196 nan 8.270 nan 0.000 0.422 94 V N 5.046 124.741 119.914 -0.366 0.000 2.495 94 V HA 0.264 4.393 4.120 0.014 0.000 0.298 94 V C -1.025 174.766 176.094 -0.505 0.000 1.031 94 V CA -0.742 61.418 62.300 -0.234 0.000 0.871 94 V CB 1.350 33.128 31.823 -0.075 0.000 0.988 94 V HN 0.567 nan 8.190 nan 0.000 0.432 95 Y N 2.645 122.723 120.300 -0.370 0.000 2.331 95 Y HA 0.745 5.303 4.550 0.014 0.000 0.338 95 Y C 0.743 176.366 175.900 -0.462 0.000 0.976 95 Y CA -0.481 57.354 58.100 -0.441 0.000 1.137 95 Y CB 1.966 40.132 38.460 -0.490 0.000 1.172 95 Y HN 0.716 nan 8.280 nan 0.000 0.478 96 G N 2.082 110.684 108.800 -0.330 0.000 2.533 96 G HA2 0.690 4.658 3.960 0.014 0.000 0.304 96 G HA3 0.690 4.658 3.960 0.014 0.000 0.304 96 G C -1.559 173.133 174.900 -0.346 0.000 1.263 96 G CA -0.866 44.019 45.100 -0.359 0.000 0.964 96 G HN 0.429 nan 8.290 nan 0.000 0.479 97 Q N -0.688 118.897 119.800 -0.358 0.000 2.305 97 Q HA 0.596 4.944 4.340 0.014 0.000 0.271 97 Q C -0.901 174.927 176.000 -0.288 0.000 1.046 97 Q CA -0.605 54.996 55.803 -0.336 0.000 0.798 97 Q CB 3.057 31.523 28.738 -0.453 0.000 1.286 97 Q HN 0.416 nan 8.270 nan 0.000 0.435 98 V N 1.300 121.064 119.914 -0.251 0.000 2.483 98 V HA 0.800 4.929 4.120 0.014 0.000 0.297 98 V C 0.274 176.313 176.094 -0.091 0.000 1.027 98 V CA -0.885 61.236 62.300 -0.299 0.000 0.855 98 V CB 1.817 33.282 31.823 -0.597 0.000 0.995 98 V HN 0.827 nan 8.190 nan 0.000 0.424 99 G N 1.586 110.390 108.800 0.007 0.000 2.476 99 G HA2 0.349 4.317 3.960 0.014 0.000 0.269 99 G HA3 0.349 4.317 3.960 0.014 0.000 0.269 99 G C 0.382 175.460 174.900 0.298 0.000 1.195 99 G CA -0.263 44.932 45.100 0.157 0.000 0.843 99 G HN 0.693 nan 8.290 nan 0.000 0.545 100 F N 1.948 122.013 119.950 0.192 0.000 2.085 100 F HA -0.265 4.271 4.527 0.014 0.000 0.299 100 F C 2.118 178.029 175.800 0.185 0.000 1.096 100 F CA 2.212 60.336 58.000 0.207 0.000 1.227 100 F CB 0.039 39.070 39.000 0.052 0.000 0.983 100 F HN 0.381 nan 8.300 nan 0.000 0.482 101 N N 0.117 118.754 118.700 -0.105 0.000 2.520 101 N HA -0.182 4.566 4.740 0.014 0.000 0.185 101 N C 1.702 176.945 175.510 -0.446 0.000 1.068 101 N CA 0.921 53.678 53.050 -0.490 0.000 0.911 101 N CB -0.863 37.261 38.487 -0.606 0.000 0.961 101 N HN 0.483 nan 8.380 nan 0.000 0.446 102 F N 1.876 121.696 119.950 -0.217 0.000 2.087 102 F HA -0.290 4.245 4.527 0.014 0.000 0.299 102 F C 2.034 177.839 175.800 0.007 0.000 1.100 102 F CA 1.440 59.380 58.000 -0.101 0.000 1.226 102 F CB -0.425 38.508 39.000 -0.112 0.000 0.983 102 F HN 0.071 nan 8.300 nan 0.000 0.479 103 A N 0.974 123.848 122.820 0.091 0.000 1.849 103 A HA -0.214 4.115 4.320 0.014 0.000 0.216 103 A C 2.514 179.956 177.584 -0.237 0.000 1.225 103 A CA 2.736 54.696 52.037 -0.129 0.000 0.653 103 A CB -1.840 16.979 19.000 -0.302 0.000 0.844 103 A HN 0.681 nan 8.150 nan 0.000 0.453 104 A N -1.418 121.231 122.820 -0.286 0.000 1.954 104 A HA -0.365 3.964 4.320 0.014 0.000 0.222 104 A C 2.173 179.756 177.584 -0.002 0.000 1.199 104 A CA 2.561 54.526 52.037 -0.121 0.000 0.657 104 A CB -1.227 17.745 19.000 -0.045 0.000 0.823 104 A HN 0.876 nan 8.150 nan 0.000 0.463 105 H N -0.104 118.863 119.070 -0.171 0.000 2.293 105 H HA -0.060 4.505 4.556 0.014 0.000 0.300 105 H C 2.365 177.629 175.328 -0.107 0.000 1.082 105 H CA 2.039 58.101 56.048 0.023 0.000 1.308 105 H CB -0.519 29.214 29.762 -0.048 0.000 1.375 105 H HN 0.411 nan 8.280 nan 0.000 0.495 106 A N 1.612 124.326 122.820 -0.176 0.000 1.892 106 A HA -0.198 4.131 4.320 0.014 0.000 0.218 106 A C 2.411 179.879 177.584 -0.193 0.000 1.188 106 A CA 1.842 53.729 52.037 -0.250 0.000 0.631 106 A CB -0.616 18.119 19.000 -0.442 0.000 0.822 106 A HN 0.489 nan 8.150 nan 0.000 0.447 107 R N -0.608 119.799 120.500 -0.155 0.000 2.391 107 R HA 0.228 4.577 4.340 0.014 0.000 0.225 107 R C 1.143 177.392 176.300 -0.085 0.000 1.079 107 R CA 0.436 56.474 56.100 -0.104 0.000 1.147 107 R CB -0.609 29.638 30.300 -0.088 0.000 1.103 107 R HN 0.658 nan 8.270 nan 0.000 0.499 108 G N 1.546 110.277 108.800 -0.116 0.000 2.402 108 G HA2 -0.298 3.671 3.960 0.014 0.000 0.300 108 G HA3 -0.298 3.671 3.960 0.014 0.000 0.300 108 G C 0.183 175.061 174.900 -0.038 0.000 0.987 108 G CA 0.342 45.387 45.100 -0.093 0.000 0.881 108 G HN 0.352 nan 8.290 nan 0.000 0.512 109 I N 0.531 121.101 120.570 -0.000 0.000 2.440 109 I HA 0.504 4.682 4.170 0.014 0.000 0.294 109 I C 1.027 177.207 176.117 0.104 0.000 0.995 109 I CA -0.619 60.703 61.300 0.037 0.000 1.306 109 I CB 1.574 39.596 38.000 0.036 0.000 1.407 109 I HN 0.239 nan 8.210 nan 0.000 0.501 110 A N 6.811 129.665 122.820 0.057 0.000 2.450 110 A HA 0.511 4.839 4.320 0.014 0.000 0.255 110 A C -0.589 177.070 177.584 0.124 0.000 1.096 110 A CA 0.040 52.087 52.037 0.017 0.000 0.778 110 A CB -0.178 18.804 19.000 -0.030 0.000 1.031 110 A HN 0.595 nan 8.150 nan 0.000 0.494 111 F N 0.731 120.699 119.950 0.031 0.000 2.603 111 F HA 0.577 5.113 4.527 0.015 0.000 0.317 111 F C -0.384 175.454 175.800 0.063 0.000 1.066 111 F CA -1.584 56.449 58.000 0.055 0.000 0.941 111 F CB 1.328 40.368 39.000 0.067 0.000 1.291 111 F HN 0.401 nan 8.300 nan 0.000 0.472 112 N N 1.758 120.602 118.700 0.241 0.000 2.422 112 N HA 0.418 5.167 4.740 0.014 0.000 0.264 112 N C -0.414 175.300 175.510 0.340 0.000 1.063 112 N CA -0.169 52.976 53.050 0.159 0.000 0.959 112 N CB 1.814 40.375 38.487 0.123 0.000 1.087 112 N HN 0.933 nan 8.380 nan 0.000 0.483 113 A N 1.849 124.817 122.820 0.246 0.000 2.425 113 A HA 0.536 4.864 4.320 0.014 0.000 0.249 113 A C 0.980 178.717 177.584 0.253 0.000 1.084 113 A CA -0.152 52.108 52.037 0.372 0.000 0.781 113 A CB 0.223 19.389 19.000 0.275 0.000 1.019 113 A HN 0.646 nan 8.150 nan 0.000 0.490 114 G N -0.233 108.722 108.800 0.259 0.000 2.574 114 G HA2 0.436 4.404 3.960 0.014 0.000 0.248 114 G HA3 0.436 4.404 3.960 0.014 0.000 0.248 114 G C 0.359 175.402 174.900 0.238 0.000 1.422 114 G CA -0.139 45.082 45.100 0.202 0.000 1.051 114 G HN 0.635 nan 8.290 nan 0.000 0.560 115 E N -1.139 119.241 120.200 0.300 0.000 2.364 115 E HA 0.054 4.413 4.350 0.014 0.000 0.196 115 E C -0.054 176.798 176.600 0.420 0.000 0.990 115 E CA 0.017 56.615 56.400 0.330 0.000 0.886 115 E CB 0.247 30.143 29.700 0.327 0.000 0.866 115 E HN 0.376 nan 8.360 nan 0.000 0.493 116 W N 3.267 124.664 121.300 0.160 0.000 2.237 116 W HA 0.251 4.920 4.660 0.015 0.000 0.335 116 W C -1.814 174.773 176.519 0.113 0.000 1.230 116 W CA -2.532 54.914 57.345 0.168 0.000 1.253 116 W CB -0.457 29.124 29.460 0.202 0.000 1.129 116 W HN -0.167 nan 8.180 nan 0.000 0.590 117 P HA -0.047 nan 4.420 nan 0.000 0.268 117 P C 0.924 178.254 177.300 0.049 0.000 1.208 117 P CA 0.163 63.283 63.100 0.033 0.000 0.777 117 P CB 0.942 32.523 31.700 -0.198 0.000 0.875 118 L N 0.731 121.937 121.223 -0.029 0.000 2.093 118 L HA 0.024 4.373 4.340 0.014 0.000 0.208 118 L C 1.272 178.101 176.870 -0.068 0.000 1.085 118 L CA 1.459 56.289 54.840 -0.016 0.000 0.755 118 L CB -0.160 41.872 42.059 -0.045 0.000 0.904 118 L HN 0.382 nan 8.230 nan 0.000 0.435 119 L N -0.977 120.147 121.223 -0.165 0.000 2.592 119 L HA 0.314 4.662 4.340 0.014 0.000 0.258 119 L C -1.026 175.669 176.870 -0.292 0.000 0.926 119 L CA -0.351 54.347 54.840 -0.236 0.000 0.885 119 L CB 2.287 44.200 42.059 -0.244 0.000 1.380 119 L HN -0.045 nan 8.230 nan 0.000 0.415 120 T N 2.109 116.486 114.554 -0.296 0.000 2.909 120 T HA 0.745 5.103 4.350 0.014 0.000 0.299 120 T C -1.089 173.384 174.700 -0.378 0.000 1.073 120 T CA -0.748 61.165 62.100 -0.312 0.000 0.999 120 T CB 1.667 70.415 68.868 -0.200 0.000 1.098 120 T HN 0.538 nan 8.240 nan 0.000 0.477 121 L N 1.878 122.797 121.223 -0.507 0.000 2.385 121 L HA 0.712 5.061 4.340 0.014 0.000 0.273 121 L C -0.497 176.043 176.870 -0.551 0.000 0.990 121 L CA -0.820 53.669 54.840 -0.585 0.000 0.821 121 L CB 2.612 44.164 42.059 -0.845 0.000 1.279 121 L HN 0.831 nan 8.230 nan 0.000 0.412 122 T N 1.719 116.083 114.554 -0.318 0.000 2.881 122 T HA 0.407 4.766 4.350 0.014 0.000 0.290 122 T C -0.467 174.210 174.700 -0.037 0.000 1.000 122 T CA -0.446 61.538 62.100 -0.193 0.000 0.978 122 T CB 2.377 71.009 68.868 -0.393 0.000 0.997 122 T HN 0.141 nan 8.240 nan 0.000 0.443 123 V N 6.797 126.779 119.914 0.114 0.000 2.385 123 V HA 0.342 4.471 4.120 0.014 0.000 0.269 123 V C -1.753 174.356 176.094 0.026 0.000 1.043 123 V CA -1.788 60.560 62.300 0.080 0.000 0.906 123 V CB 0.928 32.781 31.823 0.051 0.000 0.995 123 V HN 0.685 nan 8.190 nan 0.000 0.467 124 P HA 0.254 nan 4.420 nan 0.000 0.274 124 P C 0.308 177.626 177.300 0.029 0.000 1.256 124 P CA -0.364 62.751 63.100 0.025 0.000 0.795 124 P CB 1.460 33.162 31.700 0.003 0.000 1.038 125 R N -0.295 120.214 120.500 0.015 0.000 2.127 125 R HA 0.088 4.436 4.340 0.014 0.000 0.217 125 R C 0.581 176.894 176.300 0.022 0.000 1.074 125 R CA 1.034 57.138 56.100 0.007 0.000 0.991 125 R CB 0.305 30.597 30.300 -0.014 0.000 0.895 125 R HN 0.625 nan 8.270 nan 0.000 0.450 126 E N -0.439 119.769 120.200 0.013 0.000 2.369 126 E HA 0.296 4.655 4.350 0.014 0.000 0.270 126 E C -1.374 175.284 176.600 0.097 0.000 0.909 126 E CA -0.526 55.904 56.400 0.050 0.000 0.775 126 E CB 2.830 32.525 29.700 -0.008 0.000 1.270 126 E HN -0.057 nan 8.360 nan 0.000 0.445 127 E N 1.424 121.745 120.200 0.202 0.000 2.356 127 E HA 0.488 4.847 4.350 0.014 0.000 0.275 127 E C -1.815 174.969 176.600 0.307 0.000 0.904 127 E CA -0.651 55.925 56.400 0.294 0.000 0.757 127 E CB 1.549 31.463 29.700 0.356 0.000 1.232 127 E HN 0.216 nan 8.360 nan 0.000 0.442 128 L N 3.592 125.002 121.223 0.311 0.000 2.410 128 L HA 0.517 4.865 4.340 0.014 0.000 0.270 128 L C -1.246 175.719 176.870 0.159 0.000 0.983 128 L CA -0.461 54.463 54.840 0.139 0.000 0.822 128 L CB 1.792 43.933 42.059 0.136 0.000 1.285 128 L HN 0.447 nan 8.230 nan 0.000 0.409 129 I N 3.021 123.565 120.570 -0.043 0.000 2.411 129 I HA 0.398 4.577 4.170 0.014 0.000 0.284 129 I C -0.857 175.132 176.117 -0.214 0.000 1.012 129 I CA -0.116 61.184 61.300 -0.001 0.000 1.119 129 I CB 0.883 38.925 38.000 0.070 0.000 1.261 129 I HN 0.174 nan 8.210 nan 0.000 0.448 130 F N 4.287 124.233 119.950 -0.007 0.000 2.411 130 F HA 0.558 5.093 4.527 0.014 0.000 0.350 130 F C 0.582 176.328 175.800 -0.091 0.000 1.114 130 F CA -0.576 57.380 58.000 -0.073 0.000 1.135 130 F CB 1.016 39.967 39.000 -0.081 0.000 1.120 130 F HN 0.448 nan 8.300 nan 0.000 0.495 131 E N 1.871 122.053 120.200 -0.029 0.000 2.317 131 E HA 0.433 4.791 4.350 0.014 0.000 0.270 131 E C -0.433 176.006 176.600 -0.267 0.000 0.899 131 E CA -0.577 55.772 56.400 -0.084 0.000 0.814 131 E CB 1.160 30.839 29.700 -0.036 0.000 1.296 131 E HN 0.666 nan 8.360 nan 0.000 0.404 132 K N 2.383 122.503 120.400 -0.466 0.000 3.490 132 K HA -0.200 4.129 4.320 0.014 0.000 0.273 132 K C 0.808 176.779 176.600 -1.048 0.000 0.916 132 K CA 1.745 57.513 56.287 -0.866 0.000 0.718 132 K CB -2.824 29.533 32.500 -0.238 0.000 1.477 132 K HN 1.698 nan 8.250 nan 0.000 0.452 133 G N -1.392 106.490 108.800 -1.530 0.000 2.205 133 G HA2 -0.251 3.718 3.960 0.014 0.000 0.261 133 G HA3 -0.251 3.718 3.960 0.014 0.000 0.261 133 G C 0.025 174.539 174.900 -0.643 0.000 0.980 133 G CA 0.384 44.882 45.100 -1.003 0.000 0.632 133 G HN 1.284 nan 8.290 nan 0.000 0.533 134 N N -0.540 117.853 118.700 -0.511 0.000 2.417 134 N HA 0.668 5.416 4.740 0.014 0.000 0.300 134 N C -0.788 174.502 175.510 -0.366 0.000 1.102 134 N CA -0.213 52.569 53.050 -0.446 0.000 0.886 134 N CB 2.459 40.836 38.487 -0.183 0.000 1.203 134 N HN 0.385 nan 8.380 nan 0.000 0.496 135 V N 0.674 120.301 119.914 -0.478 0.000 2.709 135 V HA 0.515 4.644 4.120 0.014 0.000 0.308 135 V C -0.822 175.064 176.094 -0.348 0.000 1.062 135 V CA -0.345 61.647 62.300 -0.515 0.000 0.901 135 V CB 1.934 33.288 31.823 -0.782 0.000 1.003 135 V HN 0.697 nan 8.190 nan 0.000 0.425 136 T N 6.030 120.456 114.554 -0.213 0.000 2.758 136 T HA 0.584 4.942 4.350 0.014 0.000 0.285 136 T C -0.504 174.043 174.700 -0.255 0.000 0.981 136 T CA -0.259 61.757 62.100 -0.141 0.000 0.965 136 T CB 1.333 70.185 68.868 -0.027 0.000 0.927 136 T HN 0.511 nan 8.240 nan 0.000 0.448 137 V N 4.289 124.018 119.914 -0.307 0.000 2.435 137 V HA 0.447 4.575 4.120 0.014 0.000 0.290 137 V C -1.117 174.749 176.094 -0.380 0.000 1.030 137 V CA -0.861 61.303 62.300 -0.226 0.000 0.881 137 V CB 0.975 32.722 31.823 -0.127 0.000 0.983 137 V HN 0.798 nan 8.190 nan 0.000 0.445 138 Y N 2.993 123.318 120.300 0.041 0.000 2.328 138 Y HA 0.783 5.341 4.550 0.014 0.000 0.336 138 Y C 0.381 176.300 175.900 0.031 0.000 0.960 138 Y CA -0.272 57.854 58.100 0.043 0.000 1.134 138 Y CB 1.890 40.386 38.460 0.060 0.000 1.166 138 Y HN 0.792 nan 8.280 nan 0.000 0.464 139 A N 2.066 124.973 122.820 0.145 0.000 2.504 139 A HA 0.699 5.028 4.320 0.014 0.000 0.285 139 A C -1.027 176.600 177.584 0.072 0.000 1.261 139 A CA -0.846 51.241 52.037 0.084 0.000 0.741 139 A CB 1.312 20.337 19.000 0.042 0.000 1.327 139 A HN 0.583 nan 8.150 nan 0.000 0.441 164 L N 1.884 123.061 121.223 -0.077 0.000 2.461 164 L HA 0.586 4.935 4.340 0.014 0.000 0.272 164 L C 0.663 177.496 176.870 -0.062 0.000 1.197 164 L CA 0.177 54.983 54.840 -0.057 0.000 0.836 164 L CB 0.554 42.588 42.059 -0.043 0.000 1.105 164 L HN 0.672 nan 8.230 nan 0.000 0.477 165 A N 4.539 127.331 122.820 -0.047 0.000 2.260 165 A HA 0.678 5.006 4.320 0.014 0.000 0.314 165 A C -0.995 176.568 177.584 -0.036 0.000 1.257 165 A CA -0.474 51.535 52.037 -0.047 0.000 0.871 165 A CB 0.743 19.720 19.000 -0.039 0.000 1.166 165 A HN 0.428 nan 8.150 nan 0.000 0.522 166 V N 3.163 123.052 119.914 -0.041 0.000 2.482 166 V HA 0.256 4.384 4.120 0.014 0.000 0.295 166 V C -0.912 175.166 176.094 -0.028 0.000 1.026 166 V CA -0.639 61.645 62.300 -0.027 0.000 0.856 166 V CB 1.818 33.625 31.823 -0.026 0.000 1.001 166 V HN 0.964 nan 8.190 nan 0.000 0.424 167 D N 3.274 123.664 120.400 -0.017 0.000 2.347 167 D HA 0.216 4.865 4.640 0.014 0.000 0.235 167 D C 1.337 177.630 176.300 -0.012 0.000 1.149 167 D CA 0.122 54.113 54.000 -0.015 0.000 0.850 167 D CB 1.755 42.550 40.800 -0.009 0.000 1.061 167 D HN 0.664 nan 8.370 nan 0.000 0.487 168 T N 0.847 115.392 114.554 -0.016 0.000 3.113 168 T HA 0.116 4.475 4.350 0.014 0.000 0.256 168 T C 1.645 176.337 174.700 -0.012 0.000 1.131 168 T CA 0.423 62.513 62.100 -0.016 0.000 1.074 168 T CB 0.133 68.989 68.868 -0.019 0.000 0.944 168 T HN 0.297 nan 8.240 nan 0.000 0.516 169 A N 1.122 123.940 122.820 -0.004 0.000 2.067 169 A HA 0.578 4.907 4.320 0.014 0.000 0.217 169 A C 1.535 179.125 177.584 0.011 0.000 1.156 169 A CA 0.537 52.578 52.037 0.007 0.000 0.683 169 A CB -1.046 17.959 19.000 0.009 0.000 0.808 169 A HN 0.854 nan 8.150 nan 0.000 0.455 170 L N -0.198 121.029 121.223 0.006 0.000 2.540 170 L HA 0.359 4.708 4.340 0.014 0.000 0.276 170 L C 0.768 177.646 176.870 0.014 0.000 1.212 170 L CA 0.909 55.755 54.840 0.009 0.000 0.893 170 L CB -1.772 40.291 42.059 0.006 0.000 1.138 170 L HN 0.677 nan 8.230 nan 0.000 0.491 171 N N 1.004 119.717 118.700 0.022 0.000 2.829 171 N HA -0.172 4.577 4.740 0.014 0.000 0.250 171 N C 1.206 176.751 175.510 0.058 0.000 1.090 171 N CA 1.300 54.370 53.050 0.033 0.000 0.781 171 N CB -1.415 37.088 38.487 0.026 0.000 1.124 171 N HN 1.169 nan 8.380 nan 0.000 0.559 172 G N 0.005 108.840 108.800 0.059 0.000 2.443 172 G HA2 -0.267 3.701 3.960 0.014 0.000 0.219 172 G HA3 -0.267 3.701 3.960 0.014 0.000 0.219 172 G C 1.285 176.258 174.900 0.120 0.000 1.131 172 G CA 1.211 46.368 45.100 0.095 0.000 0.775 172 G HN 0.395 nan 8.290 nan 0.000 0.547 173 E N 1.159 121.405 120.200 0.076 0.000 2.051 173 E HA -0.009 4.350 4.350 0.014 0.000 0.192 173 E C 2.746 179.380 176.600 0.057 0.000 0.991 173 E CA 1.398 57.832 56.400 0.057 0.000 0.799 173 E CB -0.596 29.126 29.700 0.037 0.000 0.748 173 E HN 0.270 nan 8.360 nan 0.000 0.449 174 A N -0.456 122.404 122.820 0.067 0.000 1.933 174 A HA -0.196 4.133 4.320 0.014 0.000 0.218 174 A C 2.245 179.878 177.584 0.082 0.000 1.175 174 A CA 1.654 53.727 52.037 0.060 0.000 0.628 174 A CB -0.994 18.041 19.000 0.058 0.000 0.814 174 A HN 0.503 nan 8.150 nan 0.000 0.444 175 Y N 0.775 121.077 120.300 0.003 0.000 2.163 175 Y HA -0.166 4.392 4.550 0.014 0.000 0.288 175 Y C 2.212 178.119 175.900 0.012 0.000 1.136 175 Y CA 2.090 60.193 58.100 0.005 0.000 1.147 175 Y CB -0.305 38.159 38.460 0.006 0.000 0.987 175 Y HN 0.246 nan 8.280 nan 0.000 0.509 176 K N -0.475 119.902 120.400 -0.038 0.000 2.127 176 K HA -0.342 3.987 4.320 0.014 0.000 0.208 176 K C 2.380 178.902 176.600 -0.129 0.000 1.047 176 K CA 2.097 58.324 56.287 -0.100 0.000 0.927 176 K CB -0.398 32.105 32.500 0.005 0.000 0.716 176 K HN 0.592 nan 8.250 nan 0.000 0.450 177 Q N 1.244 120.994 119.800 -0.083 0.000 2.123 177 Q HA -0.170 4.178 4.340 0.014 0.000 0.199 177 Q C 1.872 177.817 176.000 -0.093 0.000 0.966 177 Q CA 1.486 57.249 55.803 -0.065 0.000 0.845 177 Q CB -0.586 28.136 28.738 -0.028 0.000 0.907 177 Q HN 0.510 nan 8.270 nan 0.000 0.439 178 Q N -0.326 119.393 119.800 -0.136 0.000 2.084 178 Q HA -0.101 4.247 4.340 0.014 0.000 0.202 178 Q C 2.311 178.192 176.000 -0.197 0.000 0.978 178 Q CA 1.690 57.404 55.803 -0.148 0.000 0.844 178 Q CB -0.244 28.408 28.738 -0.143 0.000 0.898 178 Q HN 0.562 nan 8.270 nan 0.000 0.426 179 V N 0.914 120.621 119.914 -0.345 0.000 2.261 179 V HA -0.297 3.831 4.120 0.014 0.000 0.246 179 V C 2.312 178.333 176.094 -0.120 0.000 1.047 179 V CA 1.802 63.943 62.300 -0.264 0.000 1.015 179 V CB -1.158 30.468 31.823 -0.328 0.000 0.642 179 V HN 0.420 nan 8.190 nan 0.000 0.446 180 A N 0.233 122.989 122.820 -0.105 0.000 1.927 180 A HA -0.339 3.990 4.320 0.014 0.000 0.220 180 A C 2.429 179.988 177.584 -0.042 0.000 1.185 180 A CA 2.570 54.572 52.037 -0.059 0.000 0.639 180 A CB -0.668 18.303 19.000 -0.049 0.000 0.820 180 A HN 0.532 nan 8.150 nan 0.000 0.451 181 R N -0.550 119.926 120.500 -0.040 0.000 2.075 181 R HA -0.052 4.297 4.340 0.014 0.000 0.232 181 R C 2.329 178.635 176.300 0.010 0.000 1.126 181 R CA 1.445 57.537 56.100 -0.014 0.000 0.963 181 R CB -0.456 29.840 30.300 -0.006 0.000 0.858 181 R HN 0.431 nan 8.270 nan 0.000 0.435 182 A N 0.534 123.369 122.820 0.025 0.000 1.883 182 A HA -0.127 4.202 4.320 0.014 0.000 0.217 182 A C 2.290 179.885 177.584 0.018 0.000 1.186 182 A CA 1.752 53.846 52.037 0.096 0.000 0.624 182 A CB -0.747 18.316 19.000 0.105 0.000 0.822 182 A HN 0.233 nan 8.150 nan 0.000 0.444 183 V N -0.197 119.709 119.914 -0.013 0.000 2.332 183 V HA -0.274 3.855 4.120 0.014 0.000 0.248 183 V C 3.028 179.083 176.094 -0.066 0.000 1.055 183 V CA 2.074 64.352 62.300 -0.037 0.000 1.038 183 V CB -1.157 30.650 31.823 -0.028 0.000 0.651 183 V HN 0.636 nan 8.190 nan 0.000 0.450 184 A N -0.818 121.969 122.820 -0.055 0.000 1.969 184 A HA -0.188 4.140 4.320 0.014 0.000 0.218 184 A C 2.176 179.704 177.584 -0.093 0.000 1.169 184 A CA 1.559 53.561 52.037 -0.059 0.000 0.635 184 A CB -0.368 18.610 19.000 -0.038 0.000 0.810 184 A HN 0.621 nan 8.150 nan 0.000 0.445 185 E N -0.345 119.785 120.200 -0.117 0.000 2.107 185 E HA -0.095 4.264 4.350 0.014 0.000 0.191 185 E C 1.833 178.194 176.600 -0.399 0.000 0.982 185 E CA 0.959 57.239 56.400 -0.200 0.000 0.809 185 E CB -0.220 29.407 29.700 -0.122 0.000 0.756 185 E HN 0.695 nan 8.360 nan 0.000 0.459 186 I N 0.867 121.173 120.570 -0.440 0.000 2.202 186 I HA -0.264 3.915 4.170 0.014 0.000 0.242 186 I C 2.411 178.398 176.117 -0.216 0.000 1.091 186 I CA 1.133 62.188 61.300 -0.408 0.000 1.368 186 I CB -0.191 37.657 38.000 -0.254 0.000 1.058 186 I HN -0.004 nan 8.210 nan 0.000 0.410 187 R N 0.524 120.937 120.500 -0.145 0.000 2.152 187 R HA -0.090 4.259 4.340 0.014 0.000 0.232 187 R C 2.067 178.315 176.300 -0.087 0.000 1.117 187 R CA 0.877 56.922 56.100 -0.092 0.000 0.981 187 R CB -0.254 30.007 30.300 -0.064 0.000 0.870 187 R HN 0.365 nan 8.270 nan 0.000 0.451 188 R N -0.088 120.349 120.500 -0.105 0.000 2.323 188 R HA 0.038 4.386 4.340 0.014 0.000 0.198 188 R C 0.833 177.079 176.300 -0.090 0.000 0.988 188 R CA 0.613 56.662 56.100 -0.084 0.000 1.041 188 R CB 0.306 30.562 30.300 -0.073 0.000 0.926 188 R HN 0.394 nan 8.270 nan 0.000 0.476 189 G N 1.367 110.094 108.800 -0.122 0.000 2.147 189 G HA2 -0.299 3.670 3.960 0.014 0.000 0.244 189 G HA3 -0.299 3.670 3.960 0.014 0.000 0.244 189 G C 0.507 175.343 174.900 -0.107 0.000 1.005 189 G CA 0.419 45.457 45.100 -0.103 0.000 0.713 189 G HN 0.436 nan 8.290 nan 0.000 0.515 190 E N -1.432 118.653 120.200 -0.192 0.000 2.107 190 E HA 0.173 4.532 4.350 0.014 0.000 0.191 190 E C 0.964 177.583 176.600 0.032 0.000 0.982 190 E CA 1.557 57.895 56.400 -0.103 0.000 0.809 190 E CB 0.040 29.677 29.700 -0.105 0.000 0.756 190 E HN 0.940 nan 8.360 nan 0.000 0.459 191 Y N -5.504 114.796 120.300 0.001 0.000 2.764 191 Y HA 0.347 4.905 4.550 0.014 0.000 0.331 191 Y C 0.415 176.315 175.900 -0.000 0.000 1.280 191 Y CA -1.009 57.092 58.100 0.001 0.000 1.065 191 Y CB 0.619 39.081 38.460 0.004 0.000 1.319 191 Y HN -0.378 nan 8.280 nan 0.000 0.453 192 V N -0.178 119.844 119.914 0.179 0.000 2.922 192 V HA 0.263 4.391 4.120 0.014 0.000 0.242 192 V C 0.048 176.221 176.094 0.131 0.000 1.094 192 V CA 1.111 63.460 62.300 0.082 0.000 1.106 192 V CB 0.402 32.260 31.823 0.058 0.000 0.799 192 V HN 0.672 nan 8.190 nan 0.000 0.474 193 K N -0.093 120.443 120.400 0.228 0.000 2.525 193 K HA 0.632 4.960 4.320 0.014 0.000 0.254 193 K C -2.226 174.485 176.600 0.185 0.000 0.934 193 K CA -0.322 56.072 56.287 0.178 0.000 0.802 193 K CB 2.987 35.538 32.500 0.086 0.000 1.295 193 K HN -0.091 nan 8.250 nan 0.000 0.433 194 V N 4.957 124.965 119.914 0.156 0.000 2.888 194 V HA 0.487 4.615 4.120 0.014 0.000 0.309 194 V C -1.477 174.654 176.094 0.060 0.000 1.114 194 V CA -0.909 61.416 62.300 0.042 0.000 0.940 194 V CB 1.926 33.706 31.823 -0.072 0.000 1.021 194 V HN 0.724 nan 8.190 nan 0.000 0.426 195 I N 6.246 126.840 120.570 0.040 0.000 2.312 195 I HA 0.367 4.546 4.170 0.014 0.000 0.291 195 I C -0.005 176.164 176.117 0.086 0.000 1.031 195 I CA 0.217 61.563 61.300 0.076 0.000 1.293 195 I CB 1.413 39.456 38.000 0.073 0.000 1.403 195 I HN 0.329 nan 8.210 nan 0.000 0.484 196 V N 6.312 126.305 119.914 0.132 0.000 2.394 196 V HA 0.587 4.716 4.120 0.014 0.000 0.282 196 V C 0.274 176.559 176.094 0.319 0.000 1.031 196 V CA -0.453 61.947 62.300 0.167 0.000 0.881 196 V CB 1.255 33.128 31.823 0.082 0.000 0.982 196 V HN 0.836 nan 8.190 nan 0.000 0.451 197 S N 5.573 121.400 115.700 0.211 0.000 2.648 197 S HA 0.843 5.322 4.470 0.014 0.000 0.305 197 S C -0.614 173.987 174.600 0.002 0.000 1.094 197 S CA -1.088 57.154 58.200 0.071 0.000 0.983 197 S CB 2.169 65.312 63.200 -0.096 0.000 1.101 197 S HN 0.836 nan 8.310 nan 0.000 0.514 198 R N 0.523 120.894 120.500 -0.215 0.000 2.561 198 R HA 0.770 5.119 4.340 0.014 0.000 0.297 198 R C -0.779 175.419 176.300 -0.169 0.000 0.969 198 R CA -0.926 55.060 56.100 -0.189 0.000 0.879 198 R CB 1.518 31.602 30.300 -0.360 0.000 1.178 198 R HN 0.708 nan 8.270 nan 0.000 0.445 199 A N 5.109 127.868 122.820 -0.101 0.000 2.320 199 A HA 0.413 4.742 4.320 0.014 0.000 0.287 199 A C 0.077 177.684 177.584 0.039 0.000 1.181 199 A CA -0.799 51.241 52.037 0.006 0.000 0.831 199 A CB 0.363 19.292 19.000 -0.119 0.000 1.102 199 A HN 0.693 nan 8.150 nan 0.000 0.513 200 I N 4.246 124.892 120.570 0.127 0.000 2.337 200 I HA 0.239 4.417 4.170 0.014 0.000 0.285 200 I C -2.457 173.757 176.117 0.163 0.000 1.041 200 I CA -2.160 59.196 61.300 0.092 0.000 1.199 200 I CB 0.681 38.715 38.000 0.056 0.000 1.370 200 I HN 0.322 nan 8.210 nan 0.000 0.470 201 P HA 0.137 nan 4.420 nan 0.000 0.265 201 P C -0.420 176.952 177.300 0.120 0.000 1.187 201 P CA 0.239 63.420 63.100 0.136 0.000 0.766 201 P CB 0.681 32.418 31.700 0.062 0.000 0.820 202 L N 5.667 126.975 121.223 0.142 0.000 2.334 202 L HA 0.394 4.743 4.340 0.014 0.000 0.272 202 L C -0.826 176.087 176.870 0.071 0.000 1.020 202 L CA -1.789 53.106 54.840 0.093 0.000 0.812 202 L CB 1.463 43.577 42.059 0.091 0.000 1.264 202 L HN 0.337 nan 8.230 nan 0.000 0.439 203 P HA -0.061 nan 4.420 nan 0.000 0.217 203 P C 0.181 177.501 177.300 0.032 0.000 1.150 203 P CA 0.809 63.927 63.100 0.031 0.000 0.832 203 P CB 0.228 31.938 31.700 0.015 0.000 0.787 204 S N -1.994 113.724 115.700 0.030 0.000 2.661 204 S HA 0.505 4.984 4.470 0.014 0.000 0.285 204 S C -0.237 174.384 174.600 0.035 0.000 1.138 204 S CA -1.099 57.118 58.200 0.029 0.000 0.855 204 S CB 1.994 65.201 63.200 0.012 0.000 1.136 204 S HN -0.146 nan 8.310 nan 0.000 0.484 205 R N 0.524 121.044 120.500 0.033 0.000 2.640 205 R HA 0.301 4.650 4.340 0.014 0.000 0.270 205 R C 0.131 176.432 176.300 0.002 0.000 1.024 205 R CA 0.243 56.358 56.100 0.025 0.000 1.085 205 R CB -0.180 30.133 30.300 0.021 0.000 0.963 205 R HN 0.725 nan 8.270 nan 0.000 0.426 206 I N -1.661 118.902 120.570 -0.011 0.000 2.607 206 I HA 0.270 4.449 4.170 0.014 0.000 0.305 206 I C -0.086 176.008 176.117 -0.037 0.000 0.995 206 I CA -0.720 60.563 61.300 -0.028 0.000 1.148 206 I CB 1.694 39.671 38.000 -0.038 0.000 1.323 206 I HN 0.375 nan 8.210 nan 0.000 0.461 207 D N 5.943 126.318 120.400 -0.041 0.000 2.352 207 D HA 0.100 4.748 4.640 0.014 0.000 0.245 207 D C 0.947 177.220 176.300 -0.046 0.000 1.224 207 D CA -0.264 53.710 54.000 -0.044 0.000 0.879 207 D CB 1.023 41.796 40.800 -0.045 0.000 1.057 207 D HN 0.585 nan 8.370 nan 0.000 0.491 208 M N 4.583 124.148 119.600 -0.058 0.000 2.086 208 M HA -0.084 4.404 4.480 0.014 0.000 0.261 208 M C -0.825 175.442 176.300 -0.056 0.000 1.067 208 M CA 1.382 56.640 55.300 -0.070 0.000 1.116 208 M CB -2.157 30.388 32.600 -0.092 0.000 1.348 208 M HN 0.313 nan 8.290 nan 0.000 0.407 209 P HA -0.051 nan 4.420 nan 0.000 0.216 209 P C 1.305 178.592 177.300 -0.021 0.000 1.153 209 P CA 1.896 64.953 63.100 -0.071 0.000 0.848 209 P CB -0.193 31.452 31.700 -0.092 0.000 0.787 210 A N -0.989 121.834 122.820 0.004 0.000 1.930 210 A HA -0.132 4.197 4.320 0.014 0.000 0.217 210 A C 2.198 179.858 177.584 0.128 0.000 1.175 210 A CA 2.143 54.224 52.037 0.073 0.000 0.627 210 A CB -1.847 17.151 19.000 -0.005 0.000 0.815 210 A HN 0.139 nan 8.150 nan 0.000 0.443 211 T N 0.319 114.912 114.554 0.064 0.000 2.708 211 T HA -0.156 4.203 4.350 0.014 0.000 0.266 211 T C 1.832 176.651 174.700 0.198 0.000 1.037 211 T CA 1.526 63.695 62.100 0.114 0.000 1.146 211 T CB -0.427 68.466 68.868 0.041 0.000 0.865 211 T HN 0.288 nan 8.240 nan 0.000 0.435 212 L N 1.092 122.388 121.223 0.122 0.000 1.990 212 L HA -0.074 4.275 4.340 0.014 0.000 0.213 212 L C 2.229 179.205 176.870 0.176 0.000 1.072 212 L CA 1.623 56.567 54.840 0.172 0.000 0.755 212 L CB -0.933 41.149 42.059 0.038 0.000 0.889 212 L HN 0.206 nan 8.230 nan 0.000 0.432 213 L N -1.540 119.726 121.223 0.072 0.000 1.994 213 L HA -0.238 4.110 4.340 0.014 0.000 0.208 213 L C 2.286 179.111 176.870 -0.076 0.000 1.071 213 L CA 1.938 56.760 54.840 -0.029 0.000 0.745 213 L CB -1.033 41.000 42.059 -0.043 0.000 0.892 213 L HN 0.325 nan 8.230 nan 0.000 0.431 214 Y N -0.040 120.231 120.300 -0.048 0.000 2.220 214 Y HA 0.005 4.564 4.550 0.014 0.000 0.291 214 Y C 2.520 178.267 175.900 -0.254 0.000 1.129 214 Y CA 1.469 59.528 58.100 -0.069 0.000 1.161 214 Y CB -1.128 37.363 38.460 0.053 0.000 0.997 214 Y HN 0.268 nan 8.280 nan 0.000 0.522 215 G N -0.528 108.253 108.800 -0.031 0.000 2.408 215 G HA2 -0.284 3.685 3.960 0.014 0.000 0.217 215 G HA3 -0.284 3.685 3.960 0.014 0.000 0.217 215 G C 1.734 175.999 174.900 -1.059 0.000 1.150 215 G CA 0.960 45.790 45.100 -0.449 0.000 0.776 215 G HN 0.186 nan 8.290 nan 0.000 0.542 216 R N 1.283 121.421 120.500 -0.604 0.000 2.081 216 R HA -0.084 4.264 4.340 0.014 0.000 0.235 216 R C 2.762 178.831 176.300 -0.386 0.000 1.131 216 R CA 2.069 57.885 56.100 -0.473 0.000 0.960 216 R CB -0.691 29.672 30.300 0.105 0.000 0.856 216 R HN 0.600 nan 8.270 nan 0.000 0.436 217 Q N -1.252 118.349 119.800 -0.332 0.000 2.369 217 Q HA 0.080 4.429 4.340 0.014 0.000 0.206 217 Q C 1.284 177.095 176.000 -0.314 0.000 0.963 217 Q CA 1.191 56.834 55.803 -0.268 0.000 0.894 217 Q CB -0.010 28.582 28.738 -0.243 0.000 0.965 217 Q HN 0.306 nan 8.270 nan 0.000 0.475 218 A N 0.516 123.039 122.820 -0.495 0.000 2.275 218 A HA 0.141 4.470 4.320 0.014 0.000 0.212 218 A C 0.175 177.508 177.584 -0.419 0.000 1.201 218 A CA -0.255 51.475 52.037 -0.511 0.000 0.843 218 A CB 0.094 18.501 19.000 -0.989 0.000 0.873 218 A HN 0.245 nan 8.150 nan 0.000 0.492 219 N N -0.613 117.837 118.700 -0.417 0.000 2.405 219 N HA 0.425 5.174 4.740 0.014 0.000 0.285 219 N C -1.132 174.280 175.510 -0.164 0.000 1.262 219 N CA 0.167 53.036 53.050 -0.303 0.000 0.773 219 N CB 2.017 40.223 38.487 -0.468 0.000 1.490 219 N HN 0.105 nan 8.380 nan 0.000 0.486 220 T N -1.564 112.945 114.554 -0.075 0.000 3.317 220 T HA 0.396 4.755 4.350 0.014 0.000 0.361 220 T C -2.838 171.874 174.700 0.020 0.000 1.499 220 T CA -1.355 60.731 62.100 -0.024 0.000 1.529 220 T CB 0.925 69.783 68.868 -0.017 0.000 0.997 220 T HN 0.208 nan 8.240 nan 0.000 0.624 221 P HA 0.323 nan 4.420 nan 0.000 0.281 221 P C 1.553 178.887 177.300 0.056 0.000 1.264 221 P CA -0.716 62.441 63.100 0.095 0.000 0.824 221 P CB 1.556 33.365 31.700 0.182 0.000 1.092 222 V N -1.484 118.468 119.914 0.062 0.000 2.427 222 V HA 0.047 4.175 4.120 0.014 0.000 0.248 222 V C 0.709 176.784 176.094 -0.032 0.000 1.051 222 V CA 1.264 63.581 62.300 0.030 0.000 1.048 222 V CB -0.942 30.912 31.823 0.050 0.000 0.666 222 V HN 0.408 nan 8.190 nan 0.000 0.456 223 R N -0.192 120.278 120.500 -0.050 0.000 2.707 223 R HA 0.682 5.031 4.340 0.014 0.000 0.272 223 R C -1.156 175.068 176.300 -0.127 0.000 1.011 223 R CA -0.227 55.739 56.100 -0.223 0.000 0.893 223 R CB 1.942 32.029 30.300 -0.355 0.000 1.233 223 R HN 0.411 nan 8.270 nan 0.000 0.464 224 S N 1.394 116.937 115.700 -0.263 0.000 2.578 224 S HA 0.847 5.326 4.470 0.014 0.000 0.301 224 S C -0.827 173.745 174.600 -0.047 0.000 1.091 224 S CA -0.709 57.419 58.200 -0.120 0.000 1.032 224 S CB 1.206 64.378 63.200 -0.045 0.000 1.064 224 S HN 0.481 nan 8.310 nan 0.000 0.508 225 F N -0.204 119.697 119.950 -0.083 0.000 2.668 225 F HA 0.854 5.389 4.527 0.013 0.000 0.309 225 F C -1.180 174.687 175.800 0.111 0.000 1.117 225 F CA -1.126 56.943 58.000 0.115 0.000 0.951 225 F CB 1.646 40.788 39.000 0.236 0.000 1.323 225 F HN 0.522 nan 8.300 nan 0.000 0.451 226 M N 4.390 124.188 119.600 0.330 0.000 2.413 226 M HA 0.590 5.079 4.480 0.014 0.000 0.287 226 M C -2.387 174.179 176.300 0.443 0.000 1.186 226 M CA -0.548 54.865 55.300 0.187 0.000 0.927 226 M CB 2.324 34.922 32.600 -0.004 0.000 1.715 226 M HN 0.997 nan 8.290 nan 0.000 0.478 227 F N 2.302 122.398 119.950 0.244 0.000 2.599 227 F HA 0.872 5.407 4.527 0.014 0.000 0.311 227 F C -1.624 174.165 175.800 -0.018 0.000 1.076 227 F CA -0.811 57.247 58.000 0.097 0.000 0.937 227 F CB 1.529 40.680 39.000 0.251 0.000 1.282 227 F HN 0.763 nan 8.300 nan 0.000 0.460 228 R N 3.004 123.348 120.500 -0.260 0.000 2.532 228 R HA 0.570 4.919 4.340 0.014 0.000 0.297 228 R C -1.962 174.267 176.300 -0.117 0.000 0.984 228 R CA -0.460 55.456 56.100 -0.306 0.000 0.884 228 R CB 1.848 32.020 30.300 -0.213 0.000 1.182 228 R HN 1.001 nan 8.270 nan 0.000 0.442 229 Q N 2.631 122.434 119.800 0.005 0.000 2.313 229 Q HA 0.246 4.594 4.340 0.014 0.000 0.260 229 Q C -1.184 174.829 176.000 0.021 0.000 0.972 229 Q CA 0.599 56.464 55.803 0.104 0.000 0.886 229 Q CB 1.821 30.769 28.738 0.350 0.000 1.373 229 Q HN 0.929 nan 8.270 nan 0.000 0.416 230 E N 1.635 121.825 120.200 -0.016 0.000 2.228 230 E HA -0.214 4.145 4.350 0.014 0.000 0.213 230 E C 0.690 177.238 176.600 -0.087 0.000 1.282 230 E CA 1.590 57.962 56.400 -0.047 0.000 0.707 230 E CB -2.591 27.088 29.700 -0.034 0.000 1.150 230 E HN 2.001 nan 8.360 nan 0.000 0.362 231 G N -1.383 107.361 108.800 -0.093 0.000 2.189 231 G HA2 -0.327 3.641 3.960 0.014 0.000 0.267 231 G HA3 -0.327 3.641 3.960 0.014 0.000 0.267 231 G C 0.469 175.272 174.900 -0.162 0.000 0.975 231 G CA 0.863 45.901 45.100 -0.103 0.000 0.644 231 G HN 1.221 nan 8.290 nan 0.000 0.537 232 R N 0.287 120.628 120.500 -0.265 0.000 2.589 232 R HA 0.676 5.024 4.340 0.014 0.000 0.293 232 R C -0.444 175.557 176.300 -0.499 0.000 0.963 232 R CA -0.599 55.217 56.100 -0.473 0.000 0.905 232 R CB 1.505 31.185 30.300 -1.034 0.000 1.144 232 R HN 0.415 nan 8.270 nan 0.000 0.459 233 E N 0.677 120.641 120.200 -0.393 0.000 2.340 233 E HA 0.726 5.084 4.350 0.014 0.000 0.273 233 E C -1.445 175.032 176.600 -0.204 0.000 0.891 233 E CA -1.012 55.091 56.400 -0.496 0.000 0.757 233 E CB 2.512 32.050 29.700 -0.270 0.000 1.231 233 E HN 0.618 nan 8.360 nan 0.000 0.439 234 A N 2.018 124.637 122.820 -0.334 0.000 2.594 234 A HA 0.817 5.146 4.320 0.014 0.000 0.295 234 A C -1.863 175.659 177.584 -0.104 0.000 1.071 234 A CA -0.618 51.445 52.037 0.042 0.000 0.685 234 A CB 1.401 20.834 19.000 0.721 0.000 1.285 234 A HN 0.523 nan 8.150 nan 0.000 0.405 235 L N 0.794 121.753 121.223 -0.439 0.000 2.505 235 L HA 0.886 5.235 4.340 0.014 0.000 0.259 235 L C -0.249 175.899 176.870 -1.204 0.000 0.952 235 L CA 0.331 54.660 54.840 -0.852 0.000 0.840 235 L CB 2.261 44.009 42.059 -0.519 0.000 1.358 235 L HN 1.654 nan 8.230 nan 0.000 0.409 236 G N 1.844 109.572 108.800 -1.786 0.000 2.441 236 G HA2 0.458 4.426 3.960 0.014 0.000 0.294 236 G HA3 0.458 4.426 3.960 0.014 0.000 0.294 236 G C -2.134 172.036 174.900 -1.217 0.000 1.393 236 G CA -0.589 43.724 45.100 -1.312 0.000 0.796 236 G HN 0.329 nan 8.290 nan 0.000 0.494 237 F N 1.489 121.406 119.950 -0.055 0.000 2.363 237 F HA 0.551 5.087 4.527 0.014 0.000 0.366 237 F C 0.871 176.733 175.800 0.102 0.000 1.083 237 F CA -0.868 57.143 58.000 0.019 0.000 1.176 237 F CB 1.760 40.756 39.000 -0.006 0.000 1.432 237 F HN 0.327 nan 8.300 nan 0.000 0.482 238 S N 4.668 120.516 115.700 0.246 0.000 2.515 238 S HA 0.098 4.577 4.470 0.014 0.000 0.285 238 S C -1.095 173.612 174.600 0.178 0.000 1.265 238 S CA -0.940 57.395 58.200 0.225 0.000 1.079 238 S CB 0.697 64.020 63.200 0.205 0.000 0.877 238 S HN 0.383 nan 8.310 nan 0.000 0.493 239 P HA 0.075 nan 4.420 nan 0.000 0.235 239 P C -0.203 177.171 177.300 0.124 0.000 1.177 239 P CA 0.523 63.721 63.100 0.164 0.000 0.785 239 P CB 0.014 31.832 31.700 0.197 0.000 0.885 240 E N -0.903 119.358 120.200 0.101 0.000 2.390 240 E HA 0.426 4.784 4.350 0.014 0.000 0.277 240 E C -1.279 175.372 176.600 0.084 0.000 0.939 240 E CA -1.093 55.355 56.400 0.080 0.000 0.769 240 E CB 1.266 30.997 29.700 0.053 0.000 1.251 240 E HN -0.175 nan 8.360 nan 0.000 0.450 241 L N 3.452 124.721 121.223 0.078 0.000 2.265 241 L HA 0.163 4.512 4.340 0.014 0.000 0.288 241 L C 1.205 178.124 176.870 0.082 0.000 1.058 241 L CA -0.416 54.478 54.840 0.089 0.000 0.809 241 L CB 1.610 43.717 42.059 0.080 0.000 1.179 241 L HN 0.675 nan 8.230 nan 0.000 0.429 242 V N 4.307 124.289 119.914 0.114 0.000 2.332 242 V HA -0.170 3.959 4.120 0.014 0.000 0.248 242 V C 0.736 176.874 176.094 0.072 0.000 1.055 242 V CA 1.710 64.075 62.300 0.108 0.000 1.038 242 V CB -0.280 31.677 31.823 0.224 0.000 0.651 242 V HN 0.809 nan 8.190 nan 0.000 0.450 243 M N -1.416 118.238 119.600 0.090 0.000 2.484 243 M HA 0.364 4.853 4.480 0.014 0.000 0.292 243 M C -1.670 174.656 176.300 0.043 0.000 1.123 243 M CA -0.071 55.248 55.300 0.032 0.000 0.910 243 M CB 2.059 34.654 32.600 -0.009 0.000 1.782 243 M HN -0.020 nan 8.290 nan 0.000 0.512 244 S N 2.778 118.483 115.700 0.009 0.000 2.561 244 S HA 0.830 5.309 4.470 0.014 0.000 0.303 244 S C -1.672 172.909 174.600 -0.031 0.000 1.110 244 S CA -0.487 57.723 58.200 0.016 0.000 1.034 244 S CB 1.590 64.810 63.200 0.033 0.000 1.010 244 S HN 0.512 nan 8.310 nan 0.000 0.482 245 V N 4.652 124.542 119.914 -0.041 0.000 2.444 245 V HA 0.552 4.681 4.120 0.014 0.000 0.294 245 V C -0.324 175.763 176.094 -0.011 0.000 1.022 245 V CA -0.570 61.695 62.300 -0.058 0.000 0.850 245 V CB 1.813 33.551 31.823 -0.141 0.000 0.992 245 V HN 0.911 nan 8.190 nan 0.000 0.426 246 T N 3.800 118.348 114.554 -0.010 0.000 2.809 246 T HA 0.644 5.002 4.350 0.014 0.000 0.284 246 T C 0.824 175.522 174.700 -0.003 0.000 0.992 246 T CA 0.386 62.486 62.100 -0.000 0.000 0.957 246 T CB 1.322 70.193 68.868 0.005 0.000 0.942 246 T HN 1.325 nan 8.240 nan 0.000 0.439 247 G N 4.454 113.254 108.800 0.000 0.000 2.660 247 G HA2 -0.405 3.563 3.960 0.014 0.000 0.321 247 G HA3 -0.405 3.563 3.960 0.014 0.000 0.321 247 G C 0.995 175.892 174.900 -0.006 0.000 1.246 247 G CA 0.997 46.097 45.100 0.000 0.000 1.000 247 G HN 0.682 nan 8.290 nan 0.000 0.550 248 N N 0.582 119.279 118.700 -0.006 0.000 2.373 248 N HA 0.102 4.851 4.740 0.014 0.000 0.181 248 N C 0.757 176.256 175.510 -0.018 0.000 1.082 248 N CA 0.937 53.980 53.050 -0.011 0.000 0.885 248 N CB 0.097 38.581 38.487 -0.005 0.000 0.977 248 N HN 0.475 nan 8.380 nan 0.000 0.462 249 K N 0.983 121.372 120.400 -0.017 0.000 2.262 249 K HA 0.190 4.519 4.320 0.014 0.000 0.282 249 K C -1.280 175.302 176.600 -0.030 0.000 1.066 249 K CA -0.296 55.980 56.287 -0.019 0.000 0.901 249 K CB 0.953 33.447 32.500 -0.010 0.000 1.089 249 K HN -0.165 nan 8.250 nan 0.000 0.476 250 V N 6.064 125.955 119.914 -0.038 0.000 2.370 250 V HA 0.368 4.497 4.120 0.014 0.000 0.283 250 V C -0.891 175.182 176.094 -0.036 0.000 1.023 250 V CA -0.547 61.721 62.300 -0.053 0.000 0.857 250 V CB 1.542 33.318 31.823 -0.078 0.000 0.985 250 V HN 0.484 nan 8.190 nan 0.000 0.443 251 V N 5.748 125.645 119.914 -0.028 0.000 2.513 251 V HA 0.621 4.749 4.120 0.014 0.000 0.299 251 V C 0.173 176.260 176.094 -0.012 0.000 1.035 251 V CA -0.263 62.029 62.300 -0.013 0.000 0.889 251 V CB 1.987 33.811 31.823 0.002 0.000 0.988 251 V HN 0.966 nan 8.190 nan 0.000 0.440 252 T N 3.199 117.748 114.554 -0.008 0.000 2.893 252 T HA 0.518 4.877 4.350 0.014 0.000 0.293 252 T C -0.871 173.833 174.700 0.007 0.000 1.027 252 T CA -0.433 61.664 62.100 -0.005 0.000 0.988 252 T CB 1.545 70.398 68.868 -0.024 0.000 1.043 252 T HN 0.835 nan 8.240 nan 0.000 0.461 253 E N 4.414 124.625 120.200 0.019 0.000 3.108 253 E HA 0.338 4.697 4.350 0.014 0.000 0.228 253 E C -2.491 174.130 176.600 0.035 0.000 1.176 253 E CA -2.226 54.194 56.400 0.033 0.000 0.881 253 E CB 0.907 30.635 29.700 0.046 0.000 1.354 253 E HN 0.384 nan 8.360 nan 0.000 0.400 254 P HA 0.011 nan 4.420 nan 0.000 0.267 254 P C -0.799 176.538 177.300 0.062 0.000 1.209 254 P CA -0.188 62.908 63.100 -0.007 0.000 0.763 254 P CB 0.769 32.423 31.700 -0.076 0.000 0.816 255 L N 3.602 124.856 121.223 0.051 0.000 2.329 255 L HA 0.772 5.121 4.340 0.014 0.000 0.279 255 L C 0.071 176.968 176.870 0.046 0.000 1.014 255 L CA -0.190 54.704 54.840 0.090 0.000 0.814 255 L CB 1.510 43.571 42.059 0.003 0.000 1.257 255 L HN 0.578 nan 8.230 nan 0.000 0.424 256 A N 2.333 125.257 122.820 0.173 0.000 2.565 256 A HA 0.743 5.072 4.320 0.014 0.000 0.298 256 A C -0.422 177.285 177.584 0.204 0.000 1.062 256 A CA -0.027 52.086 52.037 0.127 0.000 0.723 256 A CB 1.134 20.185 19.000 0.085 0.000 1.282 256 A HN 1.413 nan 8.150 nan 0.000 0.400 257 G N 0.810 109.696 108.800 0.144 0.000 3.225 257 G HA2 0.512 4.480 3.960 0.014 0.000 0.686 257 G HA3 0.512 4.480 3.960 0.014 0.000 0.686 257 G C -0.676 174.351 174.900 0.213 0.000 1.105 257 G CA -0.145 45.043 45.100 0.146 0.000 0.831 257 G HN 1.712 nan 8.290 nan 0.000 0.578 258 T N 3.257 117.924 114.554 0.189 0.000 2.933 258 T HA 0.831 5.190 4.350 0.014 0.000 0.305 258 T C -0.245 174.514 174.700 0.097 0.000 1.092 258 T CA -0.927 61.305 62.100 0.220 0.000 1.008 258 T CB 2.066 71.106 68.868 0.286 0.000 1.102 258 T HN 0.708 nan 8.240 nan 0.000 0.469 259 R N 1.797 122.319 120.500 0.037 0.000 2.836 259 R HA 0.398 4.747 4.340 0.014 0.000 0.269 259 R C -0.690 175.613 176.300 0.005 0.000 1.010 259 R CA -0.857 55.256 56.100 0.021 0.000 0.930 259 R CB 1.617 31.917 30.300 0.000 0.000 1.218 259 R HN 0.938 nan 8.270 nan 0.000 0.473 260 D N 0.481 120.906 120.400 0.041 0.000 2.368 260 D HA 0.016 4.665 4.640 0.014 0.000 0.240 260 D C -0.251 176.090 176.300 0.068 0.000 1.169 260 D CA -0.170 53.867 54.000 0.061 0.000 0.906 260 D CB 1.111 41.979 40.800 0.112 0.000 1.187 260 D HN 0.545 nan 8.370 nan 0.000 0.435 261 R N 0.766 121.300 120.500 0.056 0.000 2.734 261 R HA 0.288 4.637 4.340 0.014 0.000 0.395 261 R C 0.354 176.692 176.300 0.063 0.000 1.096 261 R CA -0.479 55.668 56.100 0.077 0.000 1.071 261 R CB -0.251 30.060 30.300 0.018 0.000 1.348 261 R HN 0.288 nan 8.270 nan 0.000 0.600 262 M N 0.606 120.240 119.600 0.056 0.000 2.563 262 M HA 0.224 4.712 4.480 0.014 0.000 0.231 262 M C 0.697 176.927 176.300 -0.117 0.000 1.136 262 M CA 0.185 55.475 55.300 -0.017 0.000 1.026 262 M CB 1.004 33.597 32.600 -0.011 0.000 1.597 262 M HN 0.560 nan 8.290 nan 0.000 0.495 263 G N 0.011 108.712 108.800 -0.166 0.000 3.212 263 G HA2 0.362 4.330 3.960 0.014 0.000 0.188 263 G HA3 0.362 4.330 3.960 0.014 0.000 0.188 263 G C -0.617 174.230 174.900 -0.088 0.000 1.254 263 G CA -0.767 44.142 45.100 -0.320 0.000 0.957 263 G HN 0.318 nan 8.290 nan 0.000 0.596 264 N N 0.247 118.922 118.700 -0.042 0.000 2.408 264 N HA 0.257 5.006 4.740 0.014 0.000 0.260 264 N C -2.227 173.322 175.510 0.065 0.000 1.242 264 N CA -1.543 51.517 53.050 0.017 0.000 0.959 264 N CB 0.868 39.365 38.487 0.016 0.000 1.201 264 N HN -0.034 nan 8.380 nan 0.000 0.511 265 P HA -0.072 nan 4.420 nan 0.000 0.221 265 P C 1.146 178.476 177.300 0.049 0.000 1.145 265 P CA 2.195 65.319 63.100 0.040 0.000 0.795 265 P CB -0.011 31.702 31.700 0.021 0.000 0.775 266 E N -0.846 119.388 120.200 0.057 0.000 2.086 266 E HA -0.190 4.169 4.350 0.014 0.000 0.190 266 E C 1.893 178.533 176.600 0.065 0.000 0.975 266 E CA 1.193 57.622 56.400 0.049 0.000 0.813 266 E CB -1.775 27.949 29.700 0.039 0.000 0.768 266 E HN 0.433 nan 8.360 nan 0.000 0.457 267 H N 1.386 120.456 119.070 0.000 0.000 2.319 267 H HA -0.121 4.444 4.556 0.016 0.000 0.299 267 H C 2.023 177.352 175.328 0.001 0.000 1.092 267 H CA 2.300 58.349 56.048 0.001 0.000 1.302 267 H CB 0.074 29.836 29.762 0.001 0.000 1.373 267 H HN 0.335 nan 8.280 nan 0.000 0.497 268 N N 0.367 119.161 118.700 0.156 0.000 2.188 268 N HA -0.120 4.628 4.740 0.014 0.000 0.184 268 N C 1.761 177.268 175.510 -0.006 0.000 1.018 268 N CA 0.795 53.896 53.050 0.085 0.000 0.858 268 N CB -0.142 38.402 38.487 0.094 0.000 0.989 268 N HN 0.282 nan 8.380 nan 0.000 0.426 269 K N 1.157 121.556 120.400 -0.000 0.000 2.057 269 K HA 0.093 4.421 4.320 0.014 0.000 0.206 269 K C 1.857 178.440 176.600 -0.028 0.000 1.050 269 K CA 0.774 57.056 56.287 -0.009 0.000 0.935 269 K CB -0.397 32.104 32.500 0.002 0.000 0.715 269 K HN 0.121 nan 8.250 nan 0.000 0.439 270 A N 1.828 124.614 122.820 -0.056 0.000 1.883 270 A HA -0.187 4.142 4.320 0.014 0.000 0.217 270 A C 2.023 179.549 177.584 -0.096 0.000 1.186 270 A CA 1.650 53.640 52.037 -0.078 0.000 0.624 270 A CB -0.291 18.642 19.000 -0.111 0.000 0.822 270 A HN 0.128 nan 8.150 nan 0.000 0.444 271 K N -0.222 120.083 120.400 -0.157 0.000 2.147 271 K HA -0.144 4.185 4.320 0.014 0.000 0.205 271 K C 1.892 178.460 176.600 -0.054 0.000 1.049 271 K CA 1.508 57.719 56.287 -0.127 0.000 0.936 271 K CB -0.442 31.961 32.500 -0.161 0.000 0.722 271 K HN 0.800 nan 8.250 nan 0.000 0.446 272 E N 0.440 120.616 120.200 -0.039 0.000 2.051 272 E HA -0.153 4.206 4.350 0.014 0.000 0.192 272 E C 1.867 178.470 176.600 0.005 0.000 0.991 272 E CA 1.129 57.517 56.400 -0.020 0.000 0.799 272 E CB 0.008 29.700 29.700 -0.014 0.000 0.748 272 E HN 0.226 nan 8.360 nan 0.000 0.449 273 A N 1.188 124.026 122.820 0.029 0.000 1.902 273 A HA -0.248 4.080 4.320 0.014 0.000 0.217 273 A C 2.071 179.747 177.584 0.154 0.000 1.181 273 A CA 1.762 53.864 52.037 0.108 0.000 0.623 273 A CB -0.670 18.374 19.000 0.073 0.000 0.818 273 A HN 0.484 nan 8.150 nan 0.000 0.443 274 E N -0.529 119.709 120.200 0.063 0.000 2.085 274 E HA -0.231 4.127 4.350 0.014 0.000 0.194 274 E C 1.888 178.518 176.600 0.050 0.000 0.994 274 E CA 1.476 57.908 56.400 0.053 0.000 0.801 274 E CB -0.248 29.454 29.700 0.003 0.000 0.743 274 E HN 0.416 nan 8.360 nan 0.000 0.453 275 L N 0.926 122.160 121.223 0.018 0.000 2.012 275 L HA -0.162 4.186 4.340 0.014 0.000 0.210 275 L C 2.199 179.050 176.870 -0.031 0.000 1.073 275 L CA 1.657 56.497 54.840 -0.000 0.000 0.748 275 L CB -0.509 41.541 42.059 -0.014 0.000 0.891 275 L HN 0.269 nan 8.230 nan 0.000 0.431 276 L N -1.448 119.734 121.223 -0.069 0.000 2.275 276 L HA -0.198 4.150 4.340 0.014 0.000 0.215 276 L C 1.392 178.037 176.870 -0.376 0.000 1.119 276 L CA 1.101 55.803 54.840 -0.230 0.000 0.790 276 L CB -0.336 41.545 42.059 -0.297 0.000 0.919 276 L HN 0.458 nan 8.230 nan 0.000 0.443 277 H N -3.254 115.811 119.070 -0.009 0.000 3.058 277 H HA 0.132 4.689 4.556 0.001 0.000 0.266 277 H C -0.297 175.033 175.328 0.003 0.000 1.135 277 H CA -0.517 55.530 56.048 -0.002 0.000 1.174 277 H CB 0.501 30.260 29.762 -0.005 0.000 1.581 277 H HN 0.071 nan 8.280 nan 0.000 0.553 278 D N 0.363 120.809 120.400 0.076 0.000 2.317 278 D HA 0.020 4.669 4.640 0.014 0.000 0.252 278 D C 1.366 177.694 176.300 0.046 0.000 1.174 278 D CA 0.112 54.148 54.000 0.059 0.000 0.866 278 D CB 1.097 41.924 40.800 0.045 0.000 1.127 278 D HN 0.228 nan 8.370 nan 0.000 0.467 279 S N 4.288 120.016 115.700 0.047 0.000 2.368 279 S HA -0.223 4.255 4.470 0.014 0.000 0.225 279 S C 1.864 176.487 174.600 0.039 0.000 1.030 279 S CA 0.503 58.728 58.200 0.040 0.000 0.999 279 S CB -0.245 62.977 63.200 0.036 0.000 0.844 279 S HN 0.466 nan 8.310 nan 0.000 0.459 280 K N 1.416 121.840 120.400 0.039 0.000 2.032 280 K HA -0.143 4.186 4.320 0.014 0.000 0.209 280 K C 1.948 178.579 176.600 0.052 0.000 1.048 280 K CA 1.815 58.127 56.287 0.042 0.000 0.927 280 K CB -0.459 32.065 32.500 0.041 0.000 0.712 280 K HN 0.405 nan 8.250 nan 0.000 0.441 281 E N 0.520 120.752 120.200 0.053 0.000 2.072 281 E HA -0.096 4.262 4.350 0.014 0.000 0.191 281 E C 2.237 178.882 176.600 0.075 0.000 0.985 281 E CA 0.790 57.227 56.400 0.063 0.000 0.801 281 E CB -0.368 29.361 29.700 0.048 0.000 0.750 281 E HN 0.113 nan 8.360 nan 0.000 0.452 282 V N 1.607 121.553 119.914 0.054 0.000 2.358 282 V HA -0.220 3.908 4.120 0.014 0.000 0.246 282 V C 2.455 178.603 176.094 0.090 0.000 1.047 282 V CA 1.387 63.724 62.300 0.062 0.000 1.035 282 V CB -0.496 31.342 31.823 0.025 0.000 0.658 282 V HN 0.154 nan 8.190 nan 0.000 0.452 283 L N 0.675 121.936 121.223 0.064 0.000 2.056 283 L HA -0.171 4.178 4.340 0.014 0.000 0.207 283 L C 2.499 179.404 176.870 0.058 0.000 1.078 283 L CA 2.475 57.347 54.840 0.054 0.000 0.749 283 L CB -0.760 41.322 42.059 0.039 0.000 0.901 283 L HN 0.533 nan 8.230 nan 0.000 0.433 284 E N -1.691 118.551 120.200 0.071 0.000 2.110 284 E HA -0.347 4.012 4.350 0.014 0.000 0.193 284 E C 2.150 178.794 176.600 0.073 0.000 0.988 284 E CA 1.467 57.907 56.400 0.067 0.000 0.804 284 E CB -0.267 29.479 29.700 0.077 0.000 0.745 284 E HN 0.749 nan 8.360 nan 0.000 0.458 285 H N 0.265 119.345 119.070 0.016 0.000 2.299 285 H HA -0.064 4.503 4.556 0.018 0.000 0.302 285 H C 1.922 177.253 175.328 0.005 0.000 1.078 285 H CA 2.142 58.196 56.048 0.010 0.000 1.323 285 H CB -0.041 29.728 29.762 0.011 0.000 1.381 285 H HN 0.176 nan 8.280 nan 0.000 0.498 286 I N 0.508 121.076 120.570 -0.003 0.000 2.394 286 I HA -0.206 3.972 4.170 0.014 0.000 0.251 286 I C 2.407 178.474 176.117 -0.082 0.000 1.136 286 I CA 0.891 62.158 61.300 -0.055 0.000 1.425 286 I CB -1.073 36.949 38.000 0.036 0.000 1.079 286 I HN 0.356 nan 8.210 nan 0.000 0.425 287 L N 0.122 121.316 121.223 -0.048 0.000 2.042 287 L HA -0.225 4.124 4.340 0.014 0.000 0.210 287 L C 2.608 179.436 176.870 -0.069 0.000 1.076 287 L CA 1.313 56.129 54.840 -0.039 0.000 0.749 287 L CB -0.595 41.458 42.059 -0.010 0.000 0.893 287 L HN 0.168 nan 8.230 nan 0.000 0.432 288 S N -0.777 114.857 115.700 -0.109 0.000 2.387 288 S HA -0.098 4.381 4.470 0.014 0.000 0.226 288 S C 2.034 176.540 174.600 -0.158 0.000 1.026 288 S CA 0.882 59.007 58.200 -0.125 0.000 0.972 288 S CB -0.056 63.066 63.200 -0.130 0.000 0.814 288 S HN 0.150 nan 8.310 nan 0.000 0.477 289 V N 1.967 121.739 119.914 -0.237 0.000 2.332 289 V HA -0.203 3.926 4.120 0.014 0.000 0.248 289 V C 2.226 178.259 176.094 -0.102 0.000 1.055 289 V CA 1.698 63.884 62.300 -0.190 0.000 1.038 289 V CB -0.529 31.157 31.823 -0.229 0.000 0.651 289 V HN 0.400 nan 8.190 nan 0.000 0.450 290 K N -0.504 119.846 120.400 -0.083 0.000 2.097 290 K HA -0.118 4.211 4.320 0.014 0.000 0.205 290 K C 2.238 178.809 176.600 -0.048 0.000 1.050 290 K CA 1.041 57.297 56.287 -0.051 0.000 0.938 290 K CB -0.131 32.346 32.500 -0.037 0.000 0.718 290 K HN 0.420 nan 8.250 nan 0.000 0.442 291 E N 0.637 120.803 120.200 -0.056 0.000 2.077 291 E HA -0.180 4.178 4.350 0.014 0.000 0.193 291 E C 2.065 178.631 176.600 -0.056 0.000 0.989 291 E CA 1.248 57.617 56.400 -0.051 0.000 0.800 291 E CB -0.251 29.417 29.700 -0.052 0.000 0.746 291 E HN 0.309 nan 8.360 nan 0.000 0.452 292 A N 1.231 124.011 122.820 -0.067 0.000 1.940 292 A HA -0.168 4.160 4.320 0.014 0.000 0.219 292 A C 2.342 179.896 177.584 -0.050 0.000 1.176 292 A CA 1.204 53.203 52.037 -0.063 0.000 0.631 292 A CB -0.649 18.311 19.000 -0.068 0.000 0.814 292 A HN 0.168 nan 8.150 nan 0.000 0.446 293 I N -0.436 120.107 120.570 -0.045 0.000 2.163 293 I HA -0.258 3.921 4.170 0.014 0.000 0.240 293 I C 3.022 179.121 176.117 -0.030 0.000 1.081 293 I CA 1.030 62.310 61.300 -0.033 0.000 1.353 293 I CB -0.428 37.555 38.000 -0.028 0.000 1.054 293 I HN 0.348 nan 8.210 nan 0.000 0.407 294 A N 0.536 123.338 122.820 -0.030 0.000 1.892 294 A HA -0.278 4.050 4.320 0.014 0.000 0.218 294 A C 2.195 179.762 177.584 -0.029 0.000 1.188 294 A CA 2.055 54.076 52.037 -0.027 0.000 0.631 294 A CB -0.747 18.238 19.000 -0.026 0.000 0.822 294 A HN 0.483 nan 8.150 nan 0.000 0.447 295 E N -0.405 119.773 120.200 -0.036 0.000 2.058 295 E HA -0.177 4.182 4.350 0.014 0.000 0.194 295 E C 1.969 178.548 176.600 -0.035 0.000 0.997 295 E CA 1.243 57.620 56.400 -0.039 0.000 0.801 295 E CB -0.311 29.357 29.700 -0.052 0.000 0.746 295 E HN 0.612 nan 8.360 nan 0.000 0.450 296 L N 0.873 122.074 121.223 -0.037 0.000 2.191 296 L HA -0.184 4.165 4.340 0.014 0.000 0.212 296 L C 2.201 179.055 176.870 -0.026 0.000 1.103 296 L CA 1.023 55.842 54.840 -0.034 0.000 0.769 296 L CB -0.190 41.848 42.059 -0.034 0.000 0.908 296 L HN 0.179 nan 8.230 nan 0.000 0.438 297 E N -0.239 119.948 120.200 -0.022 0.000 2.208 297 E HA -0.149 4.210 4.350 0.014 0.000 0.193 297 E C 2.110 178.701 176.600 -0.014 0.000 0.988 297 E CA 0.807 57.197 56.400 -0.017 0.000 0.828 297 E CB -0.013 29.677 29.700 -0.015 0.000 0.763 297 E HN 0.471 nan 8.360 nan 0.000 0.478 298 A N 0.803 123.614 122.820 -0.015 0.000 2.172 298 A HA -0.072 4.257 4.320 0.014 0.000 0.216 298 A C 1.969 179.548 177.584 -0.008 0.000 1.154 298 A CA 1.260 53.290 52.037 -0.011 0.000 0.701 298 A CB -0.071 18.922 19.000 -0.012 0.000 0.789 298 A HN 0.232 nan 8.150 nan 0.000 0.465 299 V N -6.255 113.652 119.914 -0.011 0.000 3.372 299 V HA 0.348 4.477 4.120 0.014 0.000 0.304 299 V C 0.118 176.205 176.094 -0.011 0.000 1.530 299 V CA -0.592 61.703 62.300 -0.008 0.000 1.080 299 V CB -1.026 30.790 31.823 -0.011 0.000 0.929 299 V HN 0.266 nan 8.190 nan 0.000 0.455 300 C N 0.992 120.284 119.300 -0.012 0.000 2.562 300 C HA 0.680 5.148 4.460 0.014 0.000 0.332 300 C C 0.398 175.383 174.990 -0.009 0.000 1.201 300 C CA -1.082 57.928 59.018 -0.013 0.000 1.803 300 C CB 1.746 29.477 27.740 -0.016 0.000 2.328 300 C HN 0.569 nan 8.230 nan 0.000 0.500 301 L N 3.502 124.721 121.223 -0.007 0.000 2.601 301 L HA 0.099 4.448 4.340 0.014 0.000 0.277 301 L C -1.992 174.875 176.870 -0.006 0.000 1.219 301 L CA -0.651 54.186 54.840 -0.005 0.000 0.915 301 L CB -0.171 41.886 42.059 -0.004 0.000 1.160 301 L HN 0.406 nan 8.230 nan 0.000 0.494 302 P HA -0.052 nan 4.420 nan 0.000 0.260 302 P C 0.873 178.171 177.300 -0.004 0.000 1.172 302 P CA 1.106 64.204 63.100 -0.005 0.000 0.760 302 P CB 0.615 32.313 31.700 -0.004 0.000 0.773 303 G N 2.757 111.554 108.800 -0.004 0.000 2.199 303 G HA2 -0.317 3.652 3.960 0.014 0.000 0.254 303 G HA3 -0.317 3.652 3.960 0.014 0.000 0.254 303 G C 1.189 176.087 174.900 -0.003 0.000 0.982 303 G CA 0.546 45.644 45.100 -0.003 0.000 0.632 303 G HN 0.593 nan 8.290 nan 0.000 0.529 304 S N -0.922 114.775 115.700 -0.005 0.000 2.470 304 S HA 0.373 4.851 4.470 0.014 0.000 0.225 304 S C 0.982 175.579 174.600 -0.006 0.000 1.006 304 S CA 0.814 59.011 58.200 -0.005 0.000 0.934 304 S CB 0.385 63.582 63.200 -0.006 0.000 0.778 304 S HN 0.905 nan 8.310 nan 0.000 0.517 305 V N 3.901 123.811 119.914 -0.008 0.000 2.387 305 V HA 0.503 4.632 4.120 0.014 0.000 0.260 305 V C 0.180 176.270 176.094 -0.006 0.000 1.054 305 V CA -0.352 61.942 62.300 -0.009 0.000 0.967 305 V CB 0.158 31.974 31.823 -0.013 0.000 1.036 305 V HN 0.478 nan 8.190 nan 0.000 0.481 306 V N 3.395 123.307 119.914 -0.004 0.000 3.102 306 V HA 0.734 4.863 4.120 0.014 0.000 0.312 306 V C -0.468 175.627 176.094 0.002 0.000 1.135 306 V CA -0.923 61.377 62.300 -0.001 0.000 1.022 306 V CB 2.304 34.128 31.823 0.002 0.000 1.056 306 V HN 0.306 nan 8.190 nan 0.000 0.436 307 V N 2.347 122.265 119.914 0.006 0.000 2.364 307 V HA 0.403 4.531 4.120 0.014 0.000 0.272 307 V C 0.930 177.033 176.094 0.015 0.000 1.036 307 V CA 0.031 62.339 62.300 0.012 0.000 0.880 307 V CB 0.433 32.266 31.823 0.017 0.000 0.991 307 V HN 1.067 nan 8.190 nan 0.000 0.460 308 E N 2.473 122.683 120.200 0.017 0.000 2.318 308 E HA 0.032 4.391 4.350 0.014 0.000 0.193 308 E C -0.010 176.602 176.600 0.020 0.000 0.998 308 E CA 0.478 56.888 56.400 0.016 0.000 0.859 308 E CB 0.528 30.237 29.700 0.015 0.000 0.812 308 E HN 0.807 nan 8.360 nan 0.000 0.492 309 D N 0.368 120.784 120.400 0.027 0.000 2.616 309 D HA 0.162 4.810 4.640 0.014 0.000 0.238 309 D C -1.807 174.519 176.300 0.043 0.000 1.354 309 D CA -0.538 53.480 54.000 0.030 0.000 0.970 309 D CB 1.126 41.944 40.800 0.031 0.000 1.369 309 D HN -0.140 nan 8.370 nan 0.000 0.585 310 L N 5.352 126.597 121.223 0.037 0.000 2.255 310 L HA 0.517 4.865 4.340 0.014 0.000 0.289 310 L C 0.271 177.164 176.870 0.037 0.000 1.046 310 L CA -0.197 54.676 54.840 0.055 0.000 0.816 310 L CB 0.732 42.815 42.059 0.040 0.000 1.197 310 L HN 0.829 nan 8.230 nan 0.000 0.427 311 M N 4.100 123.742 119.600 0.069 0.000 2.516 311 M HA -0.221 4.268 4.480 0.014 0.000 0.183 311 M C -0.864 175.353 176.300 -0.138 0.000 0.928 311 M CA 1.024 56.251 55.300 -0.122 0.000 0.573 311 M CB -0.777 31.764 32.600 -0.097 0.000 1.126 311 M HN 0.838 nan 8.290 nan 0.000 0.859 312 S N -0.124 115.521 115.700 -0.090 0.000 2.638 312 S HA 0.794 5.273 4.470 0.014 0.000 0.298 312 S C 0.083 174.638 174.600 -0.076 0.000 1.111 312 S CA -1.095 57.063 58.200 -0.070 0.000 1.027 312 S CB 2.190 65.374 63.200 -0.026 0.000 1.064 312 S HN 0.326 nan 8.310 nan 0.000 0.525 313 V N 2.781 122.661 119.914 -0.058 0.000 2.555 313 V HA 0.378 4.507 4.120 0.014 0.000 0.286 313 V C 0.111 176.198 176.094 -0.011 0.000 1.044 313 V CA -0.366 61.910 62.300 -0.040 0.000 1.026 313 V CB 0.037 31.835 31.823 -0.041 0.000 0.981 313 V HN 0.735 nan 8.190 nan 0.000 0.480 314 R N 3.911 124.418 120.500 0.010 0.000 2.494 314 R HA 0.459 4.807 4.340 0.014 0.000 0.305 314 R C -0.738 175.564 176.300 0.002 0.000 0.959 314 R CA -0.795 55.322 56.100 0.029 0.000 0.864 314 R CB 1.649 31.995 30.300 0.077 0.000 1.159 314 R HN 0.592 nan 8.270 nan 0.000 0.446 315 Q N 2.927 122.724 119.800 -0.004 0.000 2.279 315 Q HA 0.306 4.655 4.340 0.014 0.000 0.256 315 Q C 0.017 176.008 176.000 -0.014 0.000 0.937 315 Q CA -0.211 55.576 55.803 -0.028 0.000 0.933 315 Q CB 1.596 30.323 28.738 -0.019 0.000 1.189 315 Q HN 0.187 nan 8.270 nan 0.000 0.417 316 R N 1.681 122.156 120.500 -0.042 0.000 2.681 316 R HA 0.342 4.690 4.340 0.014 0.000 0.277 316 R C 0.765 177.062 176.300 -0.004 0.000 1.563 316 R CA 0.199 56.304 56.100 0.008 0.000 1.673 316 R CB 0.559 30.913 30.300 0.090 0.000 1.258 316 R HN 0.931 nan 8.270 nan 0.000 0.650 317 G N 1.357 110.141 108.800 -0.025 0.000 2.889 317 G HA2 -0.453 3.516 3.960 0.014 0.000 0.308 317 G HA3 -0.453 3.516 3.960 0.014 0.000 0.308 317 G C 0.877 175.772 174.900 -0.009 0.000 1.248 317 G CA 0.862 45.940 45.100 -0.037 0.000 0.982 317 G HN 0.479 nan 8.290 nan 0.000 0.571 318 S N 0.359 116.074 115.700 0.025 0.000 2.562 318 S HA 0.475 4.953 4.470 0.014 0.000 0.221 318 S C 0.853 175.457 174.600 0.006 0.000 0.975 318 S CA 1.358 59.579 58.200 0.036 0.000 0.918 318 S CB -0.097 63.146 63.200 0.071 0.000 0.772 318 S HN 2.082 nan 8.310 nan 0.000 0.531 319 V N -0.629 119.256 119.914 -0.049 0.000 3.078 319 V HA 0.726 4.854 4.120 0.014 0.000 0.311 319 V C -1.358 174.547 176.094 -0.315 0.000 1.138 319 V CA -1.264 60.942 62.300 -0.157 0.000 1.007 319 V CB 1.777 33.512 31.823 -0.146 0.000 1.045 319 V HN 0.447 nan 8.190 nan 0.000 0.432 320 Q N 1.091 120.667 119.800 -0.373 0.000 2.394 320 Q HA 0.711 5.060 4.340 0.014 0.000 0.273 320 Q C -1.607 174.164 176.000 -0.382 0.000 1.089 320 Q CA -0.861 54.739 55.803 -0.338 0.000 0.812 320 Q CB 2.852 31.512 28.738 -0.130 0.000 1.353 320 Q HN 0.899 nan 8.270 nan 0.000 0.438 321 H N 1.066 120.146 119.070 0.017 0.000 2.865 321 H HA 0.473 5.037 4.556 0.014 0.000 0.372 321 H C -0.602 174.705 175.328 -0.035 0.000 1.173 321 H CA -0.885 55.172 56.048 0.015 0.000 1.147 321 H CB 1.572 31.362 29.762 0.046 0.000 1.805 321 H HN 0.575 nan 8.280 nan 0.000 0.553 322 L N 1.000 122.254 121.223 0.051 0.000 2.380 322 L HA 0.478 4.826 4.340 0.014 0.000 0.273 322 L C 0.991 177.792 176.870 -0.114 0.000 1.138 322 L CA -0.173 54.538 54.840 -0.214 0.000 0.832 322 L CB 0.837 42.561 42.059 -0.558 0.000 1.124 322 L HN 0.645 nan 8.230 nan 0.000 0.454 323 G N 1.245 109.997 108.800 -0.080 0.000 2.571 323 G HA2 0.640 4.609 3.960 0.014 0.000 0.304 323 G HA3 0.640 4.609 3.960 0.014 0.000 0.304 323 G C -1.363 173.647 174.900 0.183 0.000 1.314 323 G CA -0.308 44.891 45.100 0.166 0.000 0.975 323 G HN 0.482 nan 8.290 nan 0.000 0.485 324 S N -1.047 114.821 115.700 0.280 0.000 2.542 324 S HA 0.777 5.256 4.470 0.014 0.000 0.293 324 S C 0.115 174.771 174.600 0.093 0.000 1.089 324 S CA -0.511 57.797 58.200 0.181 0.000 0.961 324 S CB 2.053 65.383 63.200 0.216 0.000 1.062 324 S HN 1.042 nan 8.310 nan 0.000 0.483 325 G N 1.173 110.011 108.800 0.062 0.000 2.384 325 G HA2 0.569 4.538 3.960 0.014 0.000 0.316 325 G HA3 0.569 4.538 3.960 0.014 0.000 0.316 325 G C -0.953 173.963 174.900 0.025 0.000 1.160 325 G CA -0.380 44.744 45.100 0.039 0.000 0.936 325 G HN 0.558 nan 8.290 nan 0.000 0.455 326 V N 2.043 121.965 119.914 0.013 0.000 2.555 326 V HA 0.753 4.881 4.120 0.014 0.000 0.302 326 V C 0.254 176.346 176.094 -0.003 0.000 1.038 326 V CA -0.678 61.623 62.300 0.002 0.000 0.887 326 V CB 1.473 33.291 31.823 -0.010 0.000 0.991 326 V HN 1.004 nan 8.190 nan 0.000 0.434 327 S N 2.663 118.360 115.700 -0.004 0.000 2.634 327 S HA 1.013 5.491 4.470 0.014 0.000 0.296 327 S C -0.324 174.269 174.600 -0.012 0.000 1.104 327 S CA -0.222 57.973 58.200 -0.008 0.000 0.920 327 S CB 2.364 65.563 63.200 -0.003 0.000 1.111 327 S HN 1.364 nan 8.310 nan 0.000 0.493 328 G N -0.001 108.789 108.800 -0.015 0.000 2.660 328 G HA2 0.564 4.533 3.960 0.014 0.000 0.290 328 G HA3 0.564 4.533 3.960 0.014 0.000 0.290 328 G C -2.095 172.794 174.900 -0.017 0.000 1.432 328 G CA -0.680 44.410 45.100 -0.017 0.000 0.807 328 G HN 0.563 nan 8.290 nan 0.000 0.485 329 Q N 0.650 120.441 119.800 -0.015 0.000 2.333 329 Q HA 0.375 4.723 4.340 0.014 0.000 0.265 329 Q C -0.124 175.867 176.000 -0.015 0.000 0.989 329 Q CA -0.503 55.292 55.803 -0.013 0.000 0.842 329 Q CB 2.211 30.944 28.738 -0.008 0.000 1.262 329 Q HN 0.481 nan 8.270 nan 0.000 0.451 330 L N 1.890 123.102 121.223 -0.018 0.000 2.499 330 L HA 0.144 4.493 4.340 0.014 0.000 0.273 330 L C 0.845 177.710 176.870 -0.008 0.000 1.195 330 L CA -0.160 54.670 54.840 -0.017 0.000 0.882 330 L CB 0.353 42.398 42.059 -0.022 0.000 1.133 330 L HN 0.609 nan 8.230 nan 0.000 0.483 331 A N 2.829 125.646 122.820 -0.005 0.000 2.475 331 A HA 0.284 4.613 4.320 0.014 0.000 0.239 331 A C 1.328 178.914 177.584 0.004 0.000 1.087 331 A CA 0.504 52.541 52.037 -0.001 0.000 0.779 331 A CB 0.128 19.129 19.000 0.001 0.000 1.036 331 A HN 0.923 nan 8.150 nan 0.000 0.506 332 E N -0.016 120.187 120.200 0.005 0.000 2.150 332 E HA -0.165 4.194 4.350 0.014 0.000 0.193 332 E C 1.632 178.239 176.600 0.012 0.000 0.985 332 E CA 1.898 58.303 56.400 0.008 0.000 0.814 332 E CB -1.447 nan 29.700 nan 0.000 0.752 332 E HN 1.248 nan 8.360 nan 0.000 0.466 333 N N 0.991 119.699 118.700 0.012 0.000 2.449 333 N HA 0.062 4.811 4.740 0.014 0.000 0.191 333 N C 0.676 176.202 175.510 0.026 0.000 1.161 333 N CA 0.493 53.553 53.050 0.017 0.000 0.863 333 N CB -0.028 nan 38.487 nan 0.000 0.980 333 N HN 0.258 nan 8.380 nan 0.000 0.458 334 K N 1.170 121.585 120.400 0.026 0.000 2.422 334 K HA 0.397 4.726 4.320 0.014 0.000 0.251 334 K C -1.478 175.144 176.600 0.037 0.000 0.933 334 K CA -0.609 55.699 56.287 0.034 0.000 0.798 334 K CB 2.131 34.643 32.500 0.020 0.000 1.238 334 K HN 0.518 nan 8.250 nan 0.000 0.428 335 D N -0.310 120.128 120.400 0.062 0.000 2.621 335 D HA 0.387 5.035 4.640 0.014 0.000 0.255 335 D C 0.854 177.142 176.300 -0.019 0.000 1.122 335 D CA -0.719 53.315 54.000 0.057 0.000 1.096 335 D CB 0.506 41.392 40.800 0.143 0.000 1.282 335 D HN 0.308 nan 8.370 nan 0.000 0.619 336 A N -0.443 122.301 122.820 -0.127 0.000 1.948 336 A HA -0.172 4.157 4.320 0.014 0.000 0.220 336 A C 1.905 179.134 177.584 -0.593 0.000 1.177 336 A CA 1.571 53.335 52.037 -0.454 0.000 0.636 336 A CB -1.333 17.336 19.000 -0.552 0.000 0.815 336 A HN 0.709 nan 8.150 nan 0.000 0.449 337 W N 0.311 121.605 121.300 -0.009 0.000 2.374 337 W HA -0.104 4.566 4.660 0.016 0.000 0.288 337 W C 1.888 178.470 176.519 0.106 0.000 1.218 337 W CA 0.875 58.280 57.345 0.099 0.000 1.245 337 W CB -0.198 29.353 29.460 0.153 0.000 1.126 337 W HN 0.334 nan 8.180 nan 0.000 0.545 338 D N 0.009 120.528 120.400 0.198 0.000 2.103 338 D HA -0.110 4.539 4.640 0.014 0.000 0.199 338 D C 2.259 178.595 176.300 0.060 0.000 0.978 338 D CA 1.701 55.780 54.000 0.133 0.000 0.829 338 D CB -0.769 40.083 40.800 0.086 0.000 0.981 338 D HN 0.123 nan 8.370 nan 0.000 0.464 339 A N 1.010 123.814 122.820 -0.027 0.000 1.865 339 A HA -0.211 4.118 4.320 0.014 0.000 0.217 339 A C 2.125 179.669 177.584 -0.068 0.000 1.191 339 A CA 1.187 53.175 52.037 -0.081 0.000 0.623 339 A CB -1.141 17.762 19.000 -0.162 0.000 0.826 339 A HN 0.215 nan 8.150 nan 0.000 0.444 340 F N 1.518 121.320 119.950 -0.247 0.000 2.095 340 F HA -0.188 4.347 4.527 0.014 0.000 0.298 340 F C 2.566 178.436 175.800 0.118 0.000 1.104 340 F CA 2.360 60.264 58.000 -0.161 0.000 1.232 340 F CB -0.681 38.115 39.000 -0.339 0.000 0.987 340 F HN 0.240 nan 8.300 nan 0.000 0.475 341 T N -0.261 114.448 114.554 0.258 0.000 2.759 341 T HA -0.168 4.190 4.350 0.014 0.000 0.269 341 T C 2.075 176.830 174.700 0.091 0.000 1.042 341 T CA 1.672 63.944 62.100 0.286 0.000 1.140 341 T CB -0.659 68.386 68.868 0.294 0.000 0.864 341 T HN 0.163 nan 8.240 nan 0.000 0.455 342 V N 0.892 120.820 119.914 0.025 0.000 2.535 342 V HA 0.062 4.190 4.120 0.014 0.000 0.246 342 V C 2.423 178.479 176.094 -0.064 0.000 1.045 342 V CA 0.966 63.255 62.300 -0.019 0.000 1.058 342 V CB -0.622 31.189 31.823 -0.019 0.000 0.689 342 V HN 0.389 nan 8.190 nan 0.000 0.461 343 L N -1.375 119.787 121.223 -0.101 0.000 2.141 343 L HA -0.004 4.344 4.340 0.014 0.000 0.209 343 L C 1.246 178.016 176.870 -0.168 0.000 1.094 343 L CA 0.895 55.657 54.840 -0.131 0.000 0.763 343 L CB -0.169 41.812 42.059 -0.130 0.000 0.908 343 L HN 0.300 nan 8.230 nan 0.000 0.437 344 F N 1.888 121.577 119.950 -0.435 0.000 2.410 344 F HA 0.273 4.808 4.527 0.014 0.000 0.334 344 F C -1.712 173.963 175.800 -0.207 0.000 1.134 344 F CA -2.752 54.993 58.000 -0.425 0.000 1.227 344 F CB 0.414 38.934 39.000 -0.800 0.000 1.194 344 F HN -0.243 nan 8.300 nan 0.000 0.571 345 P HA 0.035 nan 4.420 nan 0.000 0.275 345 P C -0.975 175.950 177.300 -0.625 0.000 1.270 345 P CA -0.374 61.721 63.100 -1.675 0.000 0.791 345 P CB 0.352 31.335 31.700 -1.195 0.000 1.089 346 S N 0.121 115.589 115.700 -0.387 0.000 2.525 346 S HA 0.032 4.510 4.470 0.014 0.000 0.285 346 S C 1.841 176.335 174.600 -0.178 0.000 1.283 346 S CA -0.245 57.837 58.200 -0.197 0.000 1.072 346 S CB -0.686 62.446 63.200 -0.115 0.000 0.867 346 S HN 0.273 nan 8.310 nan 0.000 0.492 347 I N 2.871 123.357 120.570 -0.140 0.000 2.229 347 I HA -0.285 3.894 4.170 0.014 0.000 0.250 347 I C 2.751 178.821 176.117 -0.077 0.000 1.096 347 I CA 1.748 62.986 61.300 -0.103 0.000 1.358 347 I CB -0.796 37.151 38.000 -0.088 0.000 1.047 347 I HN 0.789 nan 8.210 nan 0.000 0.422 348 T N -1.931 112.577 114.554 -0.076 0.000 3.163 348 T HA 0.155 4.513 4.350 0.014 0.000 0.260 348 T C 1.272 175.944 174.700 -0.047 0.000 1.156 348 T CA 0.826 62.893 62.100 -0.055 0.000 1.072 348 T CB -0.010 68.823 68.868 -0.058 0.000 0.937 348 T HN 0.408 nan 8.240 nan 0.000 0.528 349 A N 0.362 123.143 122.820 -0.065 0.000 2.312 349 A HA 0.515 4.844 4.320 0.014 0.000 0.215 349 A C 2.065 179.641 177.584 -0.013 0.000 1.256 349 A CA 0.538 52.537 52.037 -0.063 0.000 0.966 349 A CB 0.270 19.192 19.000 -0.130 0.000 1.053 349 A HN 0.587 nan 8.150 nan 0.000 0.510 350 S N -1.417 114.270 115.700 -0.023 0.000 3.169 350 S HA 0.700 5.178 4.470 0.014 0.000 0.174 350 S C 0.936 175.524 174.600 -0.019 0.000 0.696 350 S CA 0.731 58.937 58.200 0.011 0.000 0.819 350 S CB 0.034 63.210 63.200 -0.041 0.000 0.867 350 S HN 1.776 nan 8.310 nan 0.000 0.680 351 G N 0.385 109.160 108.800 -0.040 0.000 2.345 351 G HA2 0.422 4.390 3.960 0.014 0.000 0.285 351 G HA3 0.422 4.390 3.960 0.014 0.000 0.285 351 G C -2.257 172.629 174.900 -0.023 0.000 1.297 351 G CA -0.636 44.447 45.100 -0.028 0.000 0.875 351 G HN 0.677 nan 8.290 nan 0.000 0.506 352 I N 1.265 121.845 120.570 0.016 0.000 2.548 352 I HA 0.359 4.537 4.170 0.014 0.000 0.287 352 I C -2.610 173.558 176.117 0.083 0.000 1.103 352 I CA -1.995 59.323 61.300 0.030 0.000 1.049 352 I CB 2.953 40.970 38.000 0.028 0.000 1.232 352 I HN 0.191 nan 8.210 nan 0.000 0.429 353 P HA 0.112 nan 4.420 nan 0.000 0.272 353 P C 0.479 177.772 177.300 -0.012 0.000 1.223 353 P CA -0.406 62.705 63.100 0.017 0.000 0.784 353 P CB 1.057 32.769 31.700 0.020 0.000 0.923 354 K N 2.107 122.486 120.400 -0.035 0.000 2.020 354 K HA -0.263 4.065 4.320 0.014 0.000 0.212 354 K C 1.479 178.041 176.600 -0.065 0.000 1.050 354 K CA 1.996 58.246 56.287 -0.061 0.000 0.929 354 K CB -0.299 32.154 32.500 -0.078 0.000 0.714 354 K HN 0.311 nan 8.250 nan 0.000 0.443 355 N N 0.388 119.059 118.700 -0.049 0.000 2.084 355 N HA -0.139 4.610 4.740 0.014 0.000 0.190 355 N C 1.617 177.102 175.510 -0.040 0.000 1.030 355 N CA 1.529 54.553 53.050 -0.043 0.000 0.849 355 N CB -0.547 37.923 38.487 -0.028 0.000 1.012 355 N HN 0.336 nan 8.380 nan 0.000 0.423 356 A N 0.636 123.437 122.820 -0.031 0.000 1.933 356 A HA 0.077 4.406 4.320 0.014 0.000 0.218 356 A C 2.293 179.759 177.584 -0.196 0.000 1.175 356 A CA 1.826 53.840 52.037 -0.039 0.000 0.628 356 A CB -0.807 18.232 19.000 0.065 0.000 0.814 356 A HN 0.318 nan 8.150 nan 0.000 0.444 357 A N -0.169 122.523 122.820 -0.215 0.000 1.898 357 A HA 0.019 4.347 4.320 0.014 0.000 0.216 357 A C 2.139 179.621 177.584 -0.171 0.000 1.181 357 A CA 1.339 53.181 52.037 -0.325 0.000 0.620 357 A CB -0.576 18.308 19.000 -0.193 0.000 0.819 357 A HN 0.462 nan 8.150 nan 0.000 0.442 358 L N -0.142 121.039 121.223 -0.069 0.000 2.042 358 L HA -0.230 4.119 4.340 0.014 0.000 0.210 358 L C 2.376 179.264 176.870 0.030 0.000 1.076 358 L CA 1.326 56.182 54.840 0.027 0.000 0.749 358 L CB -0.740 41.302 42.059 -0.028 0.000 0.893 358 L HN 0.402 nan 8.230 nan 0.000 0.432 359 N N 0.308 118.996 118.700 -0.020 0.000 2.120 359 N HA -0.161 4.588 4.740 0.014 0.000 0.188 359 N C 1.900 177.398 175.510 -0.021 0.000 1.024 359 N CA 1.625 54.675 53.050 0.000 0.000 0.852 359 N CB -0.232 38.257 38.487 0.003 0.000 1.003 359 N HN 0.327 nan 8.380 nan 0.000 0.424 360 A N 1.357 124.104 122.820 -0.121 0.000 1.902 360 A HA -0.081 4.248 4.320 0.014 0.000 0.217 360 A C 2.361 179.908 177.584 -0.062 0.000 1.181 360 A CA 0.924 52.883 52.037 -0.131 0.000 0.623 360 A CB -0.683 18.049 19.000 -0.446 0.000 0.818 360 A HN 0.211 nan 8.150 nan 0.000 0.443 361 I N -0.676 119.862 120.570 -0.054 0.000 2.208 361 I HA -0.328 3.851 4.170 0.014 0.000 0.245 361 I C 2.701 178.837 176.117 0.031 0.000 1.097 361 I CA 1.687 62.985 61.300 -0.002 0.000 1.363 361 I CB -0.288 37.732 38.000 0.033 0.000 1.051 361 I HN 0.352 nan 8.210 nan 0.000 0.413 362 M N -0.562 119.084 119.600 0.076 0.000 2.229 362 M HA -0.199 4.289 4.480 0.014 0.000 0.264 362 M C 2.170 178.504 176.300 0.057 0.000 1.063 362 M CA 1.416 56.772 55.300 0.094 0.000 1.114 362 M CB -0.281 32.398 32.600 0.132 0.000 1.387 362 M HN 0.235 nan 8.290 nan 0.000 0.420 363 Q N -0.102 119.723 119.800 0.041 0.000 2.269 363 Q HA 0.119 4.467 4.340 0.014 0.000 0.201 363 Q C 1.931 177.947 176.000 0.027 0.000 0.946 363 Q CA 1.107 56.930 55.803 0.034 0.000 0.877 363 Q CB 0.148 28.908 28.738 0.037 0.000 0.963 363 Q HN 0.594 nan 8.270 nan 0.000 0.472 364 I N 0.291 120.874 120.570 0.022 0.000 2.628 364 I HA -0.046 4.133 4.170 0.014 0.000 0.255 364 I C 0.438 176.562 176.117 0.012 0.000 1.119 364 I CA 0.367 61.677 61.300 0.018 0.000 1.448 364 I CB 0.220 38.231 38.000 0.019 0.000 1.133 364 I HN 0.060 nan 8.210 nan 0.000 0.438 365 E N 1.041 121.244 120.200 0.005 0.000 2.313 365 E HA 0.100 4.459 4.350 0.014 0.000 0.272 365 E C 0.079 176.670 176.600 -0.016 0.000 1.038 365 E CA -0.155 56.239 56.400 -0.009 0.000 0.863 365 E CB 1.484 31.163 29.700 -0.036 0.000 1.060 365 E HN -0.034 nan 8.360 nan 0.000 0.402 366 K N 0.108 120.490 120.400 -0.031 0.000 2.354 366 K HA 0.047 4.376 4.320 0.014 0.000 0.194 366 K C 0.155 176.717 176.600 -0.063 0.000 1.045 366 K CA 0.367 56.633 56.287 -0.034 0.000 1.026 366 K CB 0.772 33.255 32.500 -0.028 0.000 0.866 366 K HN 0.562 nan 8.250 nan 0.000 0.530 367 T N -0.481 114.010 114.554 -0.104 0.000 2.888 367 T HA 0.578 4.937 4.350 0.014 0.000 0.284 367 T C -2.713 171.894 174.700 -0.154 0.000 1.017 367 T CA -2.407 59.593 62.100 -0.166 0.000 1.022 367 T CB 1.721 70.423 68.868 -0.276 0.000 1.013 367 T HN -0.262 nan 8.240 nan 0.000 0.465 368 P HA 0.346 nan 4.420 nan 0.000 0.271 368 P C 0.729 177.937 177.300 -0.153 0.000 1.216 368 P CA -0.649 62.397 63.100 -0.090 0.000 0.776 368 P CB 0.731 32.409 31.700 -0.036 0.000 0.881 369 R N 1.675 122.118 120.500 -0.096 0.000 2.115 369 R HA -0.119 4.229 4.340 0.014 0.000 0.230 369 R C 0.720 176.957 176.300 -0.106 0.000 1.111 369 R CA 0.786 56.837 56.100 -0.082 0.000 0.976 369 R CB -0.145 30.038 30.300 -0.195 0.000 0.870 369 R HN 0.572 nan 8.270 nan 0.000 0.445 370 E N -0.970 119.170 120.200 -0.100 0.000 3.221 370 E HA -0.325 4.034 4.350 0.014 0.000 0.410 370 E C 1.044 177.539 176.600 -0.176 0.000 1.531 370 E CA 1.804 58.054 56.400 -0.251 0.000 1.285 370 E CB -1.346 27.863 29.700 -0.817 0.000 1.542 370 E HN 0.222 nan 8.360 nan 0.000 0.482 371 L N 0.969 121.912 121.223 -0.465 0.000 2.509 371 L HA 0.108 4.456 4.340 0.014 0.000 0.222 371 L C 0.919 177.708 176.870 -0.134 0.000 1.123 371 L CA 0.703 55.441 54.840 -0.169 0.000 0.856 371 L CB -0.322 41.744 42.059 0.012 0.000 0.985 371 L HN 0.386 nan 8.230 nan 0.000 0.456 372 Y N 0.851 120.835 120.300 -0.525 0.000 2.610 372 Y HA 0.210 4.769 4.550 0.014 0.000 0.332 372 Y C 1.485 177.392 175.900 0.012 0.000 1.201 372 Y CA 0.166 58.143 58.100 -0.205 0.000 1.465 372 Y CB 0.385 38.709 38.460 -0.226 0.000 1.283 372 Y HN 0.430 nan 8.280 nan 0.000 0.563 373 S N 1.402 116.651 115.700 -0.752 0.000 3.270 373 S HA -0.219 4.259 4.470 0.014 0.000 0.293 373 S C 0.520 175.125 174.600 0.008 0.000 1.278 373 S CA 0.754 58.653 58.200 -0.503 0.000 1.038 373 S CB -2.339 60.455 63.200 -0.677 0.000 1.218 373 S HN 1.519 nan 8.310 nan 0.000 0.659 374 G N 0.872 109.769 108.800 0.161 0.000 2.546 374 G HA2 0.768 4.736 3.960 0.014 0.000 0.239 374 G HA3 0.768 4.736 3.960 0.014 0.000 0.239 374 G C 0.016 175.137 174.900 0.368 0.000 1.476 374 G CA -0.285 45.065 45.100 0.417 0.000 1.064 374 G HN 1.702 nan 8.290 nan 0.000 0.561 375 A N -1.280 121.677 122.820 0.228 0.000 2.475 375 A HA 0.672 5.001 4.320 0.014 0.000 0.301 375 A C -1.060 176.464 177.584 -0.101 0.000 1.059 375 A CA -0.529 51.583 52.037 0.124 0.000 0.710 375 A CB 1.509 20.688 19.000 0.299 0.000 1.288 375 A HN 0.416 nan 8.150 nan 0.000 0.408 376 I N 1.920 122.402 120.570 -0.147 0.000 2.404 376 I HA 0.447 4.626 4.170 0.014 0.000 0.293 376 I C -0.560 175.458 176.117 -0.166 0.000 0.992 376 I CA -0.370 60.798 61.300 -0.220 0.000 1.149 376 I CB 1.111 38.929 38.000 -0.303 0.000 1.315 376 I HN 0.524 nan 8.210 nan 0.000 0.446 377 L N 6.260 127.280 121.223 -0.339 0.000 2.346 377 L HA 0.592 4.941 4.340 0.014 0.000 0.276 377 L C -0.827 175.608 176.870 -0.725 0.000 1.006 377 L CA -0.881 53.657 54.840 -0.504 0.000 0.817 377 L CB 2.429 44.110 42.059 -0.630 0.000 1.272 377 L HN 0.319 nan 8.230 nan 0.000 0.421 378 L N 4.204 124.906 121.223 -0.868 0.000 2.372 378 L HA 0.631 4.979 4.340 0.014 0.000 0.274 378 L C -1.450 174.984 176.870 -0.728 0.000 0.988 378 L CA -0.169 54.085 54.840 -0.976 0.000 0.833 378 L CB 1.545 42.808 42.059 -1.327 0.000 1.236 378 L HN 0.380 nan 8.230 nan 0.000 0.410 379 L N 5.189 126.006 121.223 -0.676 0.000 2.356 379 L HA 0.701 5.050 4.340 0.014 0.000 0.277 379 L C -0.442 176.195 176.870 -0.387 0.000 0.996 379 L CA -0.293 54.225 54.840 -0.537 0.000 0.822 379 L CB 1.625 43.328 42.059 -0.593 0.000 1.256 379 L HN 0.727 nan 8.230 nan 0.000 0.413 380 D N 0.431 120.661 120.400 -0.284 0.000 3.124 380 D HA 0.545 5.193 4.640 0.014 0.000 0.238 380 D C 0.784 177.014 176.300 -0.117 0.000 1.319 380 D CA 0.169 54.047 54.000 -0.204 0.000 1.057 380 D CB 0.069 40.744 40.800 -0.208 0.000 1.244 380 D HN 0.266 nan 8.370 nan 0.000 0.634 381 D N -0.885 119.466 120.400 -0.081 0.000 2.165 381 D HA -0.021 4.628 4.640 0.014 0.000 0.213 381 D C 2.023 178.307 176.300 -0.027 0.000 0.983 381 D CA 2.452 56.426 54.000 -0.044 0.000 0.881 381 D CB -1.670 nan 40.800 nan 0.000 1.028 381 D HN 0.572 nan 8.370 nan 0.000 0.457 382 T N -2.251 112.289 114.554 -0.024 0.000 2.699 382 T HA -0.130 4.228 4.350 0.014 0.000 0.268 382 T C 1.265 175.958 174.700 -0.012 0.000 1.036 382 T CA 1.482 63.575 62.100 -0.012 0.000 1.147 382 T CB -0.077 68.788 68.868 -0.004 0.000 0.862 382 T HN 0.404 nan 8.240 nan 0.000 0.446 383 R N -0.494 119.986 120.500 -0.033 0.000 2.744 383 R HA 0.556 4.905 4.340 0.014 0.000 0.279 383 R C -2.065 174.215 176.300 -0.033 0.000 0.977 383 R CA -1.042 55.044 56.100 -0.022 0.000 0.906 383 R CB 1.452 31.736 30.300 -0.027 0.000 1.197 383 R HN 0.263 nan 8.270 nan 0.000 0.463 384 F N 3.010 122.851 119.950 -0.183 0.000 2.366 384 F HA 0.327 4.863 4.527 0.014 0.000 0.366 384 F C -1.052 174.618 175.800 -0.217 0.000 1.096 384 F CA -1.250 56.589 58.000 -0.268 0.000 1.060 384 F CB 1.057 39.842 39.000 -0.358 0.000 1.282 384 F HN 0.455 nan 8.300 nan 0.000 0.450 385 D N 4.406 124.843 120.400 0.062 0.000 2.303 385 D HA 0.669 5.318 4.640 0.014 0.000 0.236 385 D C -1.225 175.121 176.300 0.077 0.000 1.068 385 D CA -0.119 53.923 54.000 0.071 0.000 0.830 385 D CB 1.458 42.258 40.800 0.000 0.000 1.109 385 D HN 0.629 nan 8.370 nan 0.000 0.496 386 A N 2.533 125.457 122.820 0.174 0.000 2.353 386 A HA 0.772 5.101 4.320 0.014 0.000 0.299 386 A C -0.838 176.862 177.584 0.194 0.000 1.089 386 A CA -0.639 51.502 52.037 0.174 0.000 0.736 386 A CB 1.392 20.572 19.000 0.301 0.000 1.195 386 A HN 0.593 nan 8.150 nan 0.000 0.447 387 A N 1.926 124.857 122.820 0.185 0.000 2.324 387 A HA 0.690 5.019 4.320 0.014 0.000 0.330 387 A C -0.539 177.124 177.584 0.130 0.000 1.165 387 A CA -0.537 51.597 52.037 0.162 0.000 0.813 387 A CB 0.732 19.837 19.000 0.175 0.000 1.197 387 A HN 1.392 nan 8.150 nan 0.000 0.484 388 L N 2.863 124.161 121.223 0.125 0.000 2.367 388 L HA 0.382 4.730 4.340 0.014 0.000 0.275 388 L C -0.183 176.751 176.870 0.106 0.000 1.129 388 L CA 0.314 55.220 54.840 0.110 0.000 0.839 388 L CB 1.207 43.308 42.059 0.071 0.000 1.133 388 L HN 0.398 nan 8.230 nan 0.000 0.453 389 V N 7.535 127.503 119.914 0.091 0.000 2.338 389 V HA 0.297 4.425 4.120 0.014 0.000 0.255 389 V C 0.351 176.539 176.094 0.157 0.000 1.082 389 V CA -0.023 62.379 62.300 0.170 0.000 0.951 389 V CB -0.438 31.496 31.823 0.185 0.000 1.102 389 V HN 0.615 nan 8.190 nan 0.000 0.489 390 L N 4.116 125.466 121.223 0.212 0.000 2.301 390 L HA 0.721 5.070 4.340 0.014 0.000 0.249 390 L C 0.268 177.294 176.870 0.259 0.000 1.069 390 L CA -1.409 53.571 54.840 0.233 0.000 0.865 390 L CB 1.549 43.699 42.059 0.151 0.000 1.467 390 L HN 0.354 nan 8.230 nan 0.000 0.419 391 R N -0.757 119.894 120.500 0.253 0.000 3.416 391 R HA -0.127 4.222 4.340 0.014 0.000 0.263 391 R C -0.848 175.513 176.300 0.101 0.000 1.053 391 R CA 0.296 56.520 56.100 0.207 0.000 0.705 391 R CB -2.742 27.710 30.300 0.253 0.000 1.124 391 R HN 0.646 nan 8.270 nan 0.000 0.444 392 S N -0.928 114.769 115.700 -0.004 0.000 2.632 392 S HA 0.705 5.184 4.470 0.014 0.000 0.289 392 S C -0.658 173.509 174.600 -0.721 0.000 1.115 392 S CA -0.563 57.437 58.200 -0.334 0.000 0.889 392 S CB 3.360 66.461 63.200 -0.166 0.000 1.116 392 S HN 0.151 nan 8.310 nan 0.000 0.486 393 V N 2.605 121.947 119.914 -0.954 0.000 2.656 393 V HA 0.768 4.896 4.120 0.014 0.000 0.307 393 V C -2.029 173.364 176.094 -1.169 0.000 1.051 393 V CA -0.643 61.114 62.300 -0.904 0.000 0.893 393 V CB 1.021 32.606 31.823 -0.397 0.000 0.999 393 V HN 0.759 nan 8.190 nan 0.000 0.426 394 F N 4.789 124.424 119.950 -0.525 0.000 2.546 394 F HA 0.800 5.335 4.527 0.014 0.000 0.320 394 F C 0.059 175.700 175.800 -0.265 0.000 1.076 394 F CA -0.570 57.094 58.000 -0.560 0.000 0.928 394 F CB 2.006 40.113 39.000 -1.488 0.000 1.189 394 F HN 0.578 nan 8.300 nan 0.000 0.465 395 Q N 0.866 120.808 119.800 0.236 0.000 2.352 395 Q HA 0.601 4.950 4.340 0.014 0.000 0.270 395 Q C -2.311 173.892 176.000 0.338 0.000 1.006 395 Q CA -0.924 55.068 55.803 0.316 0.000 0.880 395 Q CB 3.106 31.931 28.738 0.145 0.000 1.392 395 Q HN 0.706 nan 8.270 nan 0.000 0.401 396 D N 0.866 121.494 120.400 0.379 0.000 2.904 396 D HA 0.245 4.893 4.640 0.014 0.000 0.290 396 D C 0.613 177.008 176.300 0.157 0.000 1.180 396 D CA 0.069 54.199 54.000 0.217 0.000 1.065 396 D CB 0.138 41.102 40.800 0.273 0.000 1.386 396 D HN 0.467 nan 8.370 nan 0.000 0.599 397 S N -1.507 114.255 115.700 0.104 0.000 2.474 397 S HA -0.137 4.341 4.470 0.014 0.000 0.235 397 S C 1.287 175.947 174.600 0.099 0.000 0.997 397 S CA 1.100 59.346 58.200 0.078 0.000 0.949 397 S CB -0.445 62.784 63.200 0.048 0.000 0.766 397 S HN 0.516 nan 8.310 nan 0.000 0.517 398 Q N 0.075 119.960 119.800 0.143 0.000 2.511 398 Q HA 0.328 4.676 4.340 0.014 0.000 0.236 398 Q C 0.250 176.334 176.000 0.140 0.000 0.893 398 Q CA 0.214 56.091 55.803 0.122 0.000 0.947 398 Q CB 0.600 29.404 28.738 0.111 0.000 1.110 398 Q HN 0.455 nan 8.270 nan 0.000 0.591 399 R N -0.591 120.051 120.500 0.237 0.000 2.837 399 R HA 0.631 4.980 4.340 0.014 0.000 0.271 399 R C -1.530 175.053 176.300 0.471 0.000 0.993 399 R CA -0.716 55.550 56.100 0.277 0.000 0.931 399 R CB 2.191 32.560 30.300 0.116 0.000 1.206 399 R HN 0.018 nan 8.270 nan 0.000 0.474 400 C N 2.655 122.221 119.300 0.443 0.000 2.397 400 C HA 0.826 5.295 4.460 0.014 0.000 0.325 400 C C -1.681 173.621 174.990 0.520 0.000 1.201 400 C CA -0.599 58.677 59.018 0.430 0.000 1.377 400 C CB -0.246 27.624 27.740 0.218 0.000 2.038 400 C HN 0.980 nan 8.230 nan 0.000 0.457 401 W N 6.598 127.994 121.300 0.159 0.000 3.146 401 W HA 0.729 5.398 4.660 0.014 0.000 0.319 401 W C -1.413 175.206 176.519 0.166 0.000 1.258 401 W CA -1.255 56.173 57.345 0.138 0.000 1.189 401 W CB 0.293 29.827 29.460 0.123 0.000 1.412 401 W HN 0.815 nan 8.180 nan 0.000 0.567 402 I N 0.522 121.200 120.570 0.179 0.000 2.947 402 I HA 0.758 4.936 4.170 0.014 0.000 0.314 402 I C -0.741 175.504 176.117 0.214 0.000 1.028 402 I CA -1.220 60.108 61.300 0.046 0.000 1.077 402 I CB 1.986 39.988 38.000 0.004 0.000 1.274 402 I HN 0.723 nan 8.210 nan 0.000 0.485 403 Q N 2.003 121.894 119.800 0.152 0.000 2.353 403 Q HA 0.786 5.135 4.340 0.014 0.000 0.275 403 Q C -2.001 173.957 176.000 -0.069 0.000 1.029 403 Q CA -0.717 55.073 55.803 -0.021 0.000 0.848 403 Q CB 2.542 31.164 28.738 -0.194 0.000 1.390 403 Q HN 1.053 nan 8.270 nan 0.000 0.401 404 A N 1.514 124.235 122.820 -0.166 0.000 2.589 404 A HA 0.911 5.239 4.320 0.014 0.000 0.296 404 A C -1.021 176.526 177.584 -0.060 0.000 1.062 404 A CA 0.079 52.119 52.037 0.006 0.000 0.686 404 A CB 1.754 20.783 19.000 0.048 0.000 1.282 404 A HN 0.790 nan 8.150 nan 0.000 0.404 405 G N -0.700 108.170 108.800 0.117 0.000 3.176 405 G HA2 0.978 4.947 3.960 0.014 0.000 0.272 405 G HA3 0.978 4.947 3.960 0.014 0.000 0.272 405 G C -0.585 174.413 174.900 0.165 0.000 1.349 405 G CA -0.134 45.045 45.100 0.131 0.000 0.953 405 G HN 2.157 nan 8.290 nan 0.000 0.559 406 A N -1.599 121.348 122.820 0.211 0.000 2.566 406 A HA 0.739 5.067 4.320 0.014 0.000 0.297 406 A C -0.131 177.541 177.584 0.147 0.000 1.059 406 A CA 0.065 52.209 52.037 0.179 0.000 0.691 406 A CB 1.323 20.451 19.000 0.213 0.000 1.282 406 A HN 1.811 nan 8.150 nan 0.000 0.401 407 G N 1.631 110.496 108.800 0.108 0.000 2.360 407 G HA2 0.495 4.464 3.960 0.014 0.000 0.279 407 G HA3 0.495 4.464 3.960 0.014 0.000 0.279 407 G C -0.183 174.770 174.900 0.088 0.000 1.189 407 G CA -0.149 45.002 45.100 0.086 0.000 0.941 407 G HN 0.487 nan 8.290 nan 0.000 0.445 408 I N 4.323 124.947 120.570 0.090 0.000 2.315 408 I HA 0.365 4.544 4.170 0.014 0.000 0.291 408 I C 0.749 176.915 176.117 0.083 0.000 1.006 408 I CA -0.798 60.551 61.300 0.081 0.000 1.265 408 I CB 0.479 38.527 38.000 0.081 0.000 1.387 408 I HN 0.474 nan 8.210 nan 0.000 0.475 409 I N 2.009 122.615 120.570 0.059 0.000 3.264 409 I HA 0.731 4.910 4.170 0.014 0.000 0.309 409 I C 1.348 177.477 176.117 0.020 0.000 1.099 409 I CA -0.996 60.331 61.300 0.045 0.000 0.989 409 I CB 1.710 39.735 38.000 0.042 0.000 1.250 409 I HN 0.422 nan 8.210 nan 0.000 0.478 410 A N 1.076 123.898 122.820 0.003 0.000 1.940 410 A HA -0.255 4.074 4.320 0.014 0.000 0.221 410 A C 1.929 179.511 177.584 -0.003 0.000 1.190 410 A CA 2.369 54.399 52.037 -0.013 0.000 0.647 410 A CB -1.047 17.943 19.000 -0.018 0.000 0.821 410 A HN 0.872 nan 8.150 nan 0.000 0.457 411 Q N 0.556 120.362 119.800 0.009 0.000 2.472 411 Q HA 0.163 4.512 4.340 0.014 0.000 0.208 411 Q C 0.644 176.655 176.000 0.018 0.000 0.958 411 Q CA 0.344 56.156 55.803 0.014 0.000 0.932 411 Q CB -0.196 28.555 28.738 0.021 0.000 1.007 411 Q HN 0.540 nan 8.270 nan 0.000 0.508 412 S N 0.893 116.605 115.700 0.020 0.000 2.562 412 S HA 0.239 4.717 4.470 0.014 0.000 0.281 412 S C 0.265 174.874 174.600 0.016 0.000 1.333 412 S CA -0.135 58.080 58.200 0.026 0.000 1.052 412 S CB 0.558 63.776 63.200 0.030 0.000 0.884 412 S HN 0.428 nan 8.310 nan 0.000 0.506 413 T N 0.593 115.161 114.554 0.022 0.000 2.823 413 T HA 0.446 4.804 4.350 0.014 0.000 0.279 413 T C -2.423 172.287 174.700 0.017 0.000 0.998 413 T CA -2.246 59.863 62.100 0.016 0.000 0.994 413 T CB 1.586 70.467 68.868 0.021 0.000 0.960 413 T HN 0.120 nan 8.240 nan 0.000 0.448 414 P HA -0.055 nan 4.420 nan 0.000 0.216 414 P C 1.798 179.120 177.300 0.036 0.000 1.150 414 P CA 1.973 65.065 63.100 -0.014 0.000 0.843 414 P CB -0.009 31.668 31.700 -0.037 0.000 0.787 415 E N 0.257 120.481 120.200 0.041 0.000 2.047 415 E HA -0.238 4.121 4.350 0.014 0.000 0.191 415 E C 2.133 178.777 176.600 0.073 0.000 0.987 415 E CA 1.720 58.154 56.400 0.057 0.000 0.799 415 E CB -1.306 28.418 29.700 0.041 0.000 0.752 415 E HN 0.065 nan 8.360 nan 0.000 0.449 416 R N 1.060 121.599 120.500 0.065 0.000 2.083 416 R HA -0.127 4.221 4.340 0.014 0.000 0.237 416 R C 2.200 178.561 176.300 0.102 0.000 1.137 416 R CA 2.052 58.196 56.100 0.073 0.000 0.951 416 R CB -0.277 30.060 30.300 0.061 0.000 0.851 416 R HN 0.461 nan 8.270 nan 0.000 0.434 417 E N 0.350 120.622 120.200 0.119 0.000 2.150 417 E HA -0.153 4.206 4.350 0.014 0.000 0.193 417 E C 1.910 178.686 176.600 0.292 0.000 0.985 417 E CA 0.980 57.489 56.400 0.182 0.000 0.814 417 E CB -0.439 29.354 29.700 0.155 0.000 0.752 417 E HN 0.295 nan 8.360 nan 0.000 0.466 418 L N 1.241 122.639 121.223 0.291 0.000 2.017 418 L HA -0.117 4.232 4.340 0.014 0.000 0.208 418 L C 2.133 179.078 176.870 0.125 0.000 1.073 418 L CA 1.948 56.952 54.840 0.275 0.000 0.745 418 L CB -1.014 41.196 42.059 0.251 0.000 0.894 418 L HN -0.015 nan 8.230 nan 0.000 0.432 419 T N -0.553 114.065 114.554 0.107 0.000 2.720 419 T HA -0.255 4.103 4.350 0.014 0.000 0.268 419 T C 1.728 176.474 174.700 0.076 0.000 1.037 419 T CA 1.729 63.874 62.100 0.076 0.000 1.144 419 T CB -0.231 68.679 68.868 0.070 0.000 0.864 419 T HN 0.520 nan 8.240 nan 0.000 0.444 420 E N 0.581 120.839 120.200 0.097 0.000 2.038 420 E HA -0.203 4.155 4.350 0.014 0.000 0.195 420 E C 2.444 179.096 176.600 0.087 0.000 1.000 420 E CA 1.848 58.310 56.400 0.103 0.000 0.803 420 E CB -0.207 29.568 29.700 0.124 0.000 0.750 420 E HN 0.659 nan 8.360 nan 0.000 0.448 421 T N -0.923 113.666 114.554 0.059 0.000 2.737 421 T HA -0.228 4.130 4.350 0.014 0.000 0.269 421 T C 1.861 176.559 174.700 -0.004 0.000 1.040 421 T CA 1.552 63.643 62.100 -0.015 0.000 1.142 421 T CB -0.443 68.303 68.868 -0.205 0.000 0.861 421 T HN 0.179 nan 8.240 nan 0.000 0.456 422 R N 1.068 121.571 120.500 0.005 0.000 2.115 422 R HA 0.046 4.395 4.340 0.014 0.000 0.226 422 R C 2.754 179.074 176.300 0.033 0.000 1.100 422 R CA 1.472 57.579 56.100 0.011 0.000 0.980 422 R CB -0.241 30.065 30.300 0.011 0.000 0.875 422 R HN 0.626 nan 8.270 nan 0.000 0.445 423 E N 1.008 121.239 120.200 0.052 0.000 2.085 423 E HA -0.196 4.163 4.350 0.014 0.000 0.194 423 E C 1.846 178.492 176.600 0.078 0.000 0.994 423 E CA 1.312 57.749 56.400 0.062 0.000 0.801 423 E CB 0.041 29.784 29.700 0.071 0.000 0.743 423 E HN 0.300 nan 8.360 nan 0.000 0.453 424 K N 0.617 121.076 120.400 0.099 0.000 2.025 424 K HA -0.079 4.249 4.320 0.014 0.000 0.207 424 K C 2.220 178.889 176.600 0.116 0.000 1.049 424 K CA 0.865 57.232 56.287 0.132 0.000 0.933 424 K CB -0.177 32.415 32.500 0.153 0.000 0.714 424 K HN 0.066 nan 8.250 nan 0.000 0.438 425 L N 0.871 122.141 121.223 0.078 0.000 2.189 425 L HA -0.200 4.149 4.340 0.014 0.000 0.214 425 L C 2.367 179.274 176.870 0.062 0.000 1.097 425 L CA 0.933 55.810 54.840 0.061 0.000 0.764 425 L CB -0.517 41.554 42.059 0.020 0.000 0.900 425 L HN 0.227 nan 8.230 nan 0.000 0.436 426 A N -0.553 122.302 122.820 0.058 0.000 2.168 426 A HA -0.127 4.202 4.320 0.014 0.000 0.215 426 A C 2.405 180.074 177.584 0.143 0.000 1.152 426 A CA 1.315 53.380 52.037 0.048 0.000 0.716 426 A CB -0.450 18.570 19.000 0.033 0.000 0.794 426 A HN 0.501 nan 8.150 nan 0.000 0.465 427 S N -1.422 114.382 115.700 0.174 0.000 2.522 427 S HA 0.095 4.573 4.470 0.014 0.000 0.227 427 S C 1.341 176.145 174.600 0.340 0.000 0.986 427 S CA 1.103 59.443 58.200 0.232 0.000 0.929 427 S CB -0.124 63.174 63.200 0.164 0.000 0.769 427 S HN 0.523 nan 8.310 nan 0.000 0.529 428 I N -0.146 120.602 120.570 0.297 0.000 4.193 428 I HA 0.488 4.667 4.170 0.014 0.000 0.287 428 I C 2.192 178.408 176.117 0.165 0.000 1.175 428 I CA 0.642 62.129 61.300 0.312 0.000 1.320 428 I CB -0.430 37.692 38.000 0.204 0.000 1.523 428 I HN 0.119 nan 8.210 nan 0.000 0.450 429 A N 2.085 124.927 122.820 0.038 0.000 1.903 429 A HA -0.138 4.191 4.320 0.014 0.000 0.219 429 A C -0.338 177.143 177.584 -0.170 0.000 1.191 429 A CA 2.554 54.560 52.037 -0.051 0.000 0.638 429 A CB -2.386 16.585 19.000 -0.048 0.000 0.823 429 A HN 0.448 nan 8.150 nan 0.000 0.451 430 P HA -0.047 nan 4.420 nan 0.000 0.234 430 P C -0.108 176.739 177.300 -0.754 0.000 1.167 430 P CA 0.926 63.620 63.100 -0.676 0.000 0.763 430 P CB -0.104 30.958 31.700 -1.063 0.000 0.835 431 Y N -2.136 118.169 120.300 0.009 0.000 2.588 431 Y HA 0.283 4.842 4.550 0.014 0.000 0.247 431 Y C 0.755 176.660 175.900 0.008 0.000 1.157 431 Y CA -0.778 57.338 58.100 0.027 0.000 1.215 431 Y CB -0.375 38.122 38.460 0.061 0.000 1.245 431 Y HN -0.207 nan 8.280 nan 0.000 0.534 432 L N 2.544 123.794 121.223 0.044 0.000 2.361 432 L HA 0.243 4.591 4.340 0.014 0.000 0.278 432 L C -0.163 176.682 176.870 -0.042 0.000 1.113 432 L CA 0.136 54.981 54.840 0.009 0.000 0.849 432 L CB 0.283 42.332 42.059 -0.016 0.000 1.155 432 L HN 0.056 nan 8.230 nan 0.000 0.452 433 M N 4.325 123.895 119.600 -0.050 0.000 2.508 433 M HA 0.563 5.051 4.480 0.014 0.000 0.327 433 M C -0.119 176.138 176.300 -0.072 0.000 1.160 433 M CA -0.709 54.532 55.300 -0.099 0.000 0.980 433 M CB 1.974 34.486 32.600 -0.148 0.000 1.693 433 M HN 0.368 nan 8.290 nan 0.000 0.452 434 V N 0.000 119.868 119.914 -0.077 0.000 2.409 434 V HA 0.000 4.129 4.120 0.014 0.000 0.244 434 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 434 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 434 V HN 0.000 nan 8.190 nan 0.000 0.556