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 3fkl_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAX XXXXEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.628 176.600 0.047 0.000 1.382 4 E CA 0.000 56.419 56.400 0.032 0.000 0.976 4 E CB 0.000 29.715 29.700 0.026 0.000 0.812 5 R N 1.576 122.119 120.500 0.072 0.000 2.401 5 R HA 0.304 4.652 4.340 0.013 0.000 0.299 5 R C -1.670 174.692 176.300 0.104 0.000 1.064 5 R CA -0.871 55.301 56.100 0.120 0.000 1.000 5 R CB 0.159 30.550 30.300 0.152 0.000 0.973 5 R HN 0.355 nan 8.270 nan 0.000 0.438 6 P HA 0.067 nan 4.420 nan 0.000 0.272 6 P C -0.801 176.520 177.300 0.035 0.000 1.240 6 P CA -0.269 62.806 63.100 -0.042 0.000 0.791 6 P CB 0.599 32.155 31.700 -0.240 0.000 0.978 7 T N 1.508 116.052 114.554 -0.018 0.000 2.869 7 T HA 0.354 4.712 4.350 0.013 0.000 0.295 7 T C -0.078 174.631 174.700 0.015 0.000 0.987 7 T CA 0.264 62.415 62.100 0.086 0.000 1.109 7 T CB -0.221 68.680 68.868 0.054 0.000 0.932 7 T HN 0.116 nan 8.240 nan 0.000 0.518 8 F N 2.621 122.597 119.950 0.042 0.000 2.425 8 F HA 0.559 5.093 4.527 0.013 0.000 0.331 8 F C 0.074 175.962 175.800 0.148 0.000 1.085 8 F CA -1.212 56.815 58.000 0.046 0.000 1.028 8 F CB 1.050 40.044 39.000 -0.010 0.000 1.177 8 F HN 0.581 nan 8.300 nan 0.000 0.487 9 Y N -0.435 119.955 120.300 0.149 0.000 2.536 9 Y HA 0.828 5.386 4.550 0.013 0.000 0.347 9 Y C -0.931 175.060 175.900 0.152 0.000 1.000 9 Y CA -1.586 56.587 58.100 0.121 0.000 1.051 9 Y CB 1.323 39.822 38.460 0.065 0.000 1.259 9 Y HN 0.503 nan 8.280 nan 0.000 0.468 10 R N 2.311 122.889 120.500 0.130 0.000 2.604 10 R HA 0.541 4.889 4.340 0.013 0.000 0.287 10 R C -1.264 175.097 176.300 0.101 0.000 0.970 10 R CA -1.007 55.138 56.100 0.075 0.000 0.946 10 R CB 1.929 32.299 30.300 0.116 0.000 1.127 10 R HN 0.872 nan 8.270 nan 0.000 0.473 11 Q N 1.008 120.867 119.800 0.097 0.000 2.438 11 Q HA 0.128 4.476 4.340 0.013 0.000 0.272 11 Q C -1.776 174.298 176.000 0.123 0.000 0.994 11 Q CA -0.527 55.339 55.803 0.105 0.000 0.887 11 Q CB 2.463 31.244 28.738 0.071 0.000 1.432 11 Q HN 0.628 nan 8.270 nan 0.000 0.392 12 E N 3.451 123.701 120.200 0.085 0.000 2.175 12 E HA 0.365 4.723 4.350 0.013 0.000 0.278 12 E C -0.612 175.981 176.600 -0.012 0.000 0.969 12 E CA 0.036 56.485 56.400 0.081 0.000 0.796 12 E CB 0.959 30.703 29.700 0.074 0.000 1.104 12 E HN 0.700 nan 8.360 nan 0.000 0.395 13 L N 3.080 124.267 121.223 -0.060 0.000 2.775 13 L HA 0.235 4.583 4.340 0.013 0.000 0.175 13 L C 0.278 177.073 176.870 -0.124 0.000 1.110 13 L CA 0.008 54.701 54.840 -0.246 0.000 0.862 13 L CB 0.377 41.963 42.059 -0.788 0.000 1.381 13 L HN 0.431 nan 8.230 nan 0.000 0.499 14 N N 0.804 119.504 118.700 -0.000 0.000 2.914 14 N HA 0.126 4.874 4.740 0.013 0.000 0.304 14 N C -0.589 174.987 175.510 0.111 0.000 1.727 14 N CA -0.180 52.913 53.050 0.072 0.000 0.986 14 N CB 0.596 39.160 38.487 0.130 0.000 1.297 14 N HN 0.008 nan 8.380 nan 0.000 0.490 15 K N 0.080 120.526 120.400 0.076 0.000 3.016 15 K HA -0.163 4.165 4.320 0.013 0.000 0.262 15 K C -0.877 175.786 176.600 0.106 0.000 1.043 15 K CA 0.882 57.214 56.287 0.075 0.000 0.761 15 K CB -1.774 30.757 32.500 0.053 0.000 1.230 15 K HN 0.464 nan 8.250 nan 0.000 0.485 16 T N -0.260 114.395 114.554 0.170 0.000 2.894 16 T HA 0.534 4.892 4.350 0.013 0.000 0.309 16 T C 0.144 175.027 174.700 0.304 0.000 1.208 16 T CA -0.710 61.514 62.100 0.208 0.000 1.016 16 T CB 1.868 70.868 68.868 0.219 0.000 1.192 16 T HN 0.102 nan 8.240 nan 0.000 0.491 17 I N 2.254 122.968 120.570 0.239 0.000 2.322 17 I HA 0.241 4.419 4.170 0.013 0.000 0.292 17 I C -0.705 175.627 176.117 0.358 0.000 1.060 17 I CA -0.359 61.097 61.300 0.260 0.000 1.309 17 I CB 0.443 38.537 38.000 0.157 0.000 1.415 17 I HN 0.486 nan 8.210 nan 0.000 0.492 18 W N 5.824 127.196 121.300 0.119 0.000 2.322 18 W HA 0.325 4.992 4.660 0.013 0.000 0.307 18 W C 0.476 177.042 176.519 0.077 0.000 1.220 18 W CA -0.518 56.948 57.345 0.201 0.000 1.210 18 W CB 0.471 30.035 29.460 0.172 0.000 1.223 18 W HN 0.391 nan 8.180 nan 0.000 0.511 19 E N 3.384 123.735 120.200 0.251 0.000 2.141 19 E HA 0.464 4.822 4.350 0.013 0.000 0.259 19 E C -1.128 175.497 176.600 0.041 0.000 0.883 19 E CA -0.507 55.959 56.400 0.111 0.000 0.744 19 E CB 0.923 30.710 29.700 0.146 0.000 1.150 19 E HN 0.334 nan 8.360 nan 0.000 0.420 20 V N 1.497 121.349 119.914 -0.104 0.000 3.040 20 V HA 0.723 4.851 4.120 0.013 0.000 0.312 20 V C -2.794 172.953 176.094 -0.578 0.000 1.115 20 V CA -2.872 59.216 62.300 -0.353 0.000 0.998 20 V CB 1.619 33.324 31.823 -0.197 0.000 1.042 20 V HN 0.502 nan 8.190 nan 0.000 0.433 21 P HA 0.203 nan 4.420 nan 0.000 0.269 21 P C 0.622 177.785 177.300 -0.228 0.000 1.209 21 P CA 0.168 62.736 63.100 -0.887 0.000 0.776 21 P CB 0.443 31.583 31.700 -0.933 0.000 0.876 22 E N 2.269 122.398 120.200 -0.118 0.000 2.171 22 E HA -0.296 4.062 4.350 0.013 0.000 0.197 22 E C 1.870 178.400 176.600 -0.116 0.000 0.997 22 E CA 1.171 57.555 56.400 -0.027 0.000 0.810 22 E CB -0.228 29.405 29.700 -0.112 0.000 0.738 22 E HN 0.512 nan 8.360 nan 0.000 0.467 23 R N 0.626 120.951 120.500 -0.290 0.000 2.170 23 R HA -0.157 4.191 4.340 0.013 0.000 0.242 23 R C 0.227 176.266 176.300 -0.434 0.000 1.145 23 R CA 1.062 56.906 56.100 -0.426 0.000 0.984 23 R CB -0.602 29.323 30.300 -0.625 0.000 0.869 23 R HN 0.154 nan 8.270 nan 0.000 0.455 24 Y N 2.012 122.292 120.300 -0.033 0.000 2.383 24 Y HA 0.281 4.839 4.550 0.013 0.000 0.344 24 Y C 0.352 176.358 175.900 0.176 0.000 0.986 24 Y CA -0.852 57.276 58.100 0.046 0.000 1.175 24 Y CB 1.017 39.501 38.460 0.039 0.000 1.152 24 Y HN 0.010 nan 8.280 nan 0.000 0.511 25 Q N 1.822 121.803 119.800 0.300 0.000 2.416 25 Q HA 0.317 4.665 4.340 0.013 0.000 0.279 25 Q C -0.287 175.867 176.000 0.256 0.000 1.101 25 Q CA -0.989 54.971 55.803 0.263 0.000 0.830 25 Q CB 1.754 30.605 28.738 0.188 0.000 1.402 25 Q HN 0.732 nan 8.270 nan 0.000 0.445 26 N N 0.207 119.019 118.700 0.186 0.000 2.738 26 N HA -0.194 4.554 4.740 0.013 0.000 0.249 26 N C -0.921 174.655 175.510 0.111 0.000 1.047 26 N CA 0.364 53.490 53.050 0.125 0.000 0.707 26 N CB -1.455 37.091 38.487 0.097 0.000 0.937 26 N HN 0.368 nan 8.380 nan 0.000 0.545 27 L N 0.265 121.553 121.223 0.107 0.000 2.455 27 L HA 0.245 4.593 4.340 0.013 0.000 0.272 27 L C 0.888 177.727 176.870 -0.051 0.000 1.174 27 L CA 0.893 55.748 54.840 0.025 0.000 0.869 27 L CB 1.113 43.163 42.059 -0.016 0.000 1.130 27 L HN 0.237 nan 8.230 nan 0.000 0.474 28 S N 4.390 120.046 115.700 -0.073 0.000 2.619 28 S HA 0.603 5.081 4.470 0.013 0.000 0.280 28 S C -2.707 171.827 174.600 -0.110 0.000 1.150 28 S CA -1.349 56.802 58.200 -0.082 0.000 0.978 28 S CB 1.507 64.690 63.200 -0.028 0.000 1.041 28 S HN 0.225 nan 8.310 nan 0.000 0.485 29 P HA 0.071 nan 4.420 nan 0.000 0.264 29 P C 0.480 177.746 177.300 -0.056 0.000 1.193 29 P CA -0.128 62.900 63.100 -0.121 0.000 0.763 29 P CB 0.550 32.185 31.700 -0.108 0.000 0.810 30 V N 0.437 120.331 119.914 -0.033 0.000 3.432 30 V HA 0.639 4.766 4.120 0.013 0.000 0.298 30 V C 0.625 176.715 176.094 -0.005 0.000 1.464 30 V CA 0.522 62.815 62.300 -0.011 0.000 1.046 30 V CB -0.364 31.461 31.823 0.003 0.000 0.887 30 V HN 0.798 nan 8.190 nan 0.000 0.441 31 G N 1.146 109.944 108.800 -0.004 0.000 2.318 31 G HA2 0.133 4.101 3.960 0.013 0.000 0.367 31 G HA3 0.133 4.101 3.960 0.013 0.000 0.367 31 G C -0.313 174.592 174.900 0.008 0.000 1.260 31 G CA -0.170 44.929 45.100 -0.001 0.000 1.055 31 G HN 1.473 nan 8.290 nan 0.000 0.484 32 S N -0.388 115.308 115.700 -0.007 0.000 2.601 32 S HA 0.792 5.270 4.470 0.013 0.000 0.271 32 S C 0.712 175.290 174.600 -0.036 0.000 1.305 32 S CA 0.822 59.012 58.200 -0.016 0.000 1.022 32 S CB 1.505 64.686 63.200 -0.031 0.000 0.940 32 S HN 2.275 nan 8.310 nan 0.000 0.525 33 G N 0.023 108.791 108.800 -0.053 0.000 3.140 33 G HA2 0.696 4.664 3.960 0.013 0.000 0.271 33 G HA3 0.696 4.664 3.960 0.013 0.000 0.271 33 G C -0.651 174.146 174.900 -0.172 0.000 1.370 33 G CA -0.789 44.252 45.100 -0.099 0.000 1.014 33 G HN 1.208 nan 8.290 nan 0.000 0.541 34 A N -0.937 121.726 122.820 -0.263 0.000 2.396 34 A HA 0.529 4.857 4.320 0.013 0.000 0.279 34 A C -0.336 176.991 177.584 -0.429 0.000 1.165 34 A CA -0.112 51.621 52.037 -0.507 0.000 0.824 34 A CB -0.893 17.726 19.000 -0.635 0.000 1.100 34 A HN 1.368 nan 8.150 nan 0.000 0.516 35 Y N -0.459 119.757 120.300 -0.139 0.000 4.272 35 Y HA -0.145 4.413 4.550 0.013 0.000 0.232 35 Y C 0.891 176.695 175.900 -0.161 0.000 1.149 35 Y CA 1.072 59.073 58.100 -0.165 0.000 1.961 35 Y CB -1.744 36.586 38.460 -0.215 0.000 1.611 35 Y HN 1.760 nan 8.280 nan 0.000 0.682 36 G N -1.286 107.496 108.800 -0.030 0.000 2.325 36 G HA2 0.538 4.506 3.960 0.013 0.000 0.297 36 G HA3 0.538 4.506 3.960 0.013 0.000 0.297 36 G C -0.800 174.093 174.900 -0.013 0.000 1.448 36 G CA -0.502 44.565 45.100 -0.054 0.000 0.838 36 G HN 0.774 nan 8.290 nan 0.000 0.579 37 S N -1.342 114.394 115.700 0.061 0.000 2.651 37 S HA 0.827 5.305 4.470 0.013 0.000 0.291 37 S C -0.378 174.375 174.600 0.256 0.000 1.141 37 S CA -0.758 57.531 58.200 0.147 0.000 1.027 37 S CB 1.975 65.298 63.200 0.204 0.000 1.043 37 S HN 1.203 nan 8.310 nan 0.000 0.530 38 V N 0.962 120.985 119.914 0.182 0.000 2.555 38 V HA 0.488 4.615 4.120 0.013 0.000 0.302 38 V C -0.414 175.743 176.094 0.106 0.000 1.038 38 V CA -0.686 61.723 62.300 0.181 0.000 0.887 38 V CB 1.228 33.095 31.823 0.072 0.000 0.991 38 V HN 1.150 nan 8.190 nan 0.000 0.434 39 C N 3.628 122.992 119.300 0.108 0.000 2.417 39 C HA 0.838 5.305 4.460 0.013 0.000 0.324 39 C C 0.793 175.796 174.990 0.021 0.000 1.240 39 C CA -0.780 58.199 59.018 -0.064 0.000 1.632 39 C CB 1.150 28.679 27.740 -0.352 0.000 2.241 39 C HN 1.022 nan 8.230 nan 0.000 0.499 40 A N 2.355 125.181 122.820 0.010 0.000 2.371 40 A HA 0.822 5.150 4.320 0.013 0.000 0.257 40 A C 0.052 177.682 177.584 0.076 0.000 1.089 40 A CA 0.210 52.279 52.037 0.052 0.000 0.794 40 A CB 0.345 19.374 19.000 0.049 0.000 1.029 40 A HN 1.578 nan 8.150 nan 0.000 0.488 41 A N 0.521 123.420 122.820 0.131 0.000 2.610 41 A HA 0.646 4.974 4.320 0.013 0.000 0.291 41 A C -1.402 176.353 177.584 0.285 0.000 1.086 41 A CA -0.477 51.679 52.037 0.198 0.000 0.677 41 A CB 0.747 19.872 19.000 0.208 0.000 1.278 41 A HN 1.466 nan 8.150 nan 0.000 0.414 42 F N 1.576 121.615 119.950 0.147 0.000 2.388 42 F HA 0.517 5.052 4.527 0.014 0.000 0.358 42 F C -0.210 175.684 175.800 0.156 0.000 1.122 42 F CA -0.884 57.191 58.000 0.125 0.000 1.056 42 F CB 1.127 40.172 39.000 0.074 0.000 1.155 42 F HN 0.539 nan 8.300 nan 0.000 0.461 43 D N 4.157 124.334 120.400 -0.371 0.000 2.365 43 D HA 0.074 4.722 4.640 0.013 0.000 0.237 43 D C 1.292 177.096 176.300 -0.827 0.000 1.190 43 D CA 0.152 53.910 54.000 -0.403 0.000 0.867 43 D CB 1.131 41.856 40.800 -0.126 0.000 1.050 43 D HN 0.686 nan 8.370 nan 0.000 0.491 44 T N 1.370 115.541 114.554 -0.637 0.000 2.962 44 T HA -0.109 4.249 4.350 0.013 0.000 0.270 44 T C 1.558 176.073 174.700 -0.309 0.000 1.088 44 T CA 0.617 62.446 62.100 -0.452 0.000 1.127 44 T CB 0.078 68.853 68.868 -0.156 0.000 0.883 44 T HN 0.165 nan 8.240 nan 0.000 0.493 45 K N 1.286 121.497 120.400 -0.316 0.000 2.167 45 K HA 0.015 4.343 4.320 0.013 0.000 0.203 45 K C 2.506 179.009 176.600 -0.162 0.000 1.052 45 K CA 1.738 57.899 56.287 -0.211 0.000 0.956 45 K CB -0.333 32.039 32.500 -0.214 0.000 0.735 45 K HN 0.730 nan 8.250 nan 0.000 0.451 46 T N -4.568 109.869 114.554 -0.194 0.000 2.971 46 T HA 0.215 4.573 4.350 0.013 0.000 0.252 46 T C 1.272 175.910 174.700 -0.103 0.000 1.022 46 T CA 0.651 62.683 62.100 -0.113 0.000 0.980 46 T CB 0.673 69.497 68.868 -0.073 0.000 1.044 46 T HN 0.229 nan 8.240 nan 0.000 0.501 47 G N 1.663 110.321 108.800 -0.237 0.000 2.148 47 G HA2 -0.209 3.759 3.960 0.013 0.000 0.254 47 G HA3 -0.209 3.759 3.960 0.013 0.000 0.254 47 G C -0.104 174.802 174.900 0.009 0.000 0.981 47 G CA 0.349 45.377 45.100 -0.121 0.000 0.670 47 G HN 0.653 nan 8.290 nan 0.000 0.528 48 L N -0.129 121.043 121.223 -0.085 0.000 2.357 48 L HA 0.571 4.919 4.340 0.013 0.000 0.273 48 L C 1.176 178.112 176.870 0.109 0.000 1.080 48 L CA -1.016 53.866 54.840 0.071 0.000 0.803 48 L CB 0.954 43.062 42.059 0.082 0.000 1.174 48 L HN 0.051 nan 8.230 nan 0.000 0.443 49 R N 1.635 122.267 120.500 0.219 0.000 2.298 49 R HA 0.446 4.794 4.340 0.013 0.000 0.310 49 R C -0.663 175.740 176.300 0.172 0.000 1.068 49 R CA -0.378 55.860 56.100 0.229 0.000 0.957 49 R CB 1.198 31.626 30.300 0.214 0.000 1.003 49 R HN 0.511 nan 8.270 nan 0.000 0.454 50 V N -0.677 119.326 119.914 0.150 0.000 2.960 50 V HA 0.880 5.008 4.120 0.013 0.000 0.315 50 V C -0.405 175.739 176.094 0.085 0.000 1.087 50 V CA -1.234 61.127 62.300 0.102 0.000 0.982 50 V CB 1.985 33.860 31.823 0.087 0.000 1.039 50 V HN 0.780 nan 8.190 nan 0.000 0.437 51 A N 2.264 125.119 122.820 0.058 0.000 2.276 51 A HA 0.816 5.144 4.320 0.013 0.000 0.316 51 A C -0.553 177.051 177.584 0.034 0.000 1.229 51 A CA -0.605 51.464 52.037 0.053 0.000 0.851 51 A CB 1.144 20.173 19.000 0.049 0.000 1.165 51 A HN 1.313 nan 8.150 nan 0.000 0.513 52 V N 3.253 123.220 119.914 0.088 0.000 2.378 52 V HA 0.366 4.494 4.120 0.013 0.000 0.288 52 V C 0.102 176.340 176.094 0.240 0.000 1.016 52 V CA -0.575 61.804 62.300 0.132 0.000 0.840 52 V CB 1.319 33.279 31.823 0.228 0.000 0.994 52 V HN 0.902 nan 8.190 nan 0.000 0.431 53 K N 4.455 124.888 120.400 0.055 0.000 2.240 53 K HA 0.435 4.763 4.320 0.013 0.000 0.271 53 K C -0.282 176.151 176.600 -0.280 0.000 1.018 53 K CA -0.649 55.629 56.287 -0.015 0.000 0.874 53 K CB 0.999 33.452 32.500 -0.078 0.000 1.098 53 K HN 0.625 nan 8.250 nan 0.000 0.458 54 K N 6.234 126.309 120.400 -0.542 0.000 2.262 54 K HA 0.201 4.529 4.320 0.013 0.000 0.282 54 K C -0.541 175.682 176.600 -0.627 0.000 1.066 54 K CA -0.507 55.151 56.287 -1.049 0.000 0.901 54 K CB 0.545 31.957 32.500 -1.812 0.000 1.089 54 K HN 0.617 nan 8.250 nan 0.000 0.476 55 L N 3.955 124.834 121.223 -0.574 0.000 2.455 55 L HA 0.036 4.384 4.340 0.013 0.000 0.272 55 L C 0.411 177.062 176.870 -0.364 0.000 1.174 55 L CA -0.156 54.455 54.840 -0.382 0.000 0.869 55 L CB 0.879 42.718 42.059 -0.367 0.000 1.130 55 L HN 0.730 nan 8.230 nan 0.000 0.474 56 S N 3.343 118.908 115.700 -0.225 0.000 2.465 56 S HA 0.366 4.844 4.470 0.013 0.000 0.279 56 S C 0.204 174.719 174.600 -0.142 0.000 1.201 56 S CA -0.909 57.189 58.200 -0.169 0.000 1.053 56 S CB 1.027 64.179 63.200 -0.080 0.000 0.953 56 S HN 0.603 nan 8.310 nan 0.000 0.488 57 R N 2.165 122.565 120.500 -0.167 0.000 2.884 57 R HA -0.109 4.239 4.340 0.013 0.000 0.251 57 R C -1.870 174.307 176.300 -0.205 0.000 0.870 57 R CA 0.645 56.648 56.100 -0.162 0.000 0.647 57 R CB -1.245 28.979 30.300 -0.125 0.000 1.415 57 R HN 0.643 nan 8.270 nan 0.000 0.513 58 P HA -0.121 nan 4.420 nan 0.000 0.229 58 P C 0.157 176.954 177.300 -0.838 0.000 1.160 58 P CA 1.278 63.943 63.100 -0.725 0.000 0.777 58 P CB 0.217 31.238 31.700 -1.130 0.000 0.814 59 F N -0.409 119.474 119.950 -0.112 0.000 2.814 59 F HA 0.250 4.785 4.527 0.013 0.000 0.326 59 F C 2.028 177.764 175.800 -0.106 0.000 1.159 59 F CA -0.563 57.383 58.000 -0.090 0.000 1.234 59 F CB -0.057 38.871 39.000 -0.120 0.000 1.016 59 F HN -0.142 nan 8.300 nan 0.000 0.510 60 Q N 0.462 120.216 119.800 -0.077 0.000 2.230 60 Q HA 0.042 4.390 4.340 0.013 0.000 0.202 60 Q C 0.679 176.584 176.000 -0.159 0.000 0.963 60 Q CA 1.037 56.742 55.803 -0.165 0.000 0.866 60 Q CB 0.119 28.673 28.738 -0.306 0.000 0.931 60 Q HN 0.308 nan 8.270 nan 0.000 0.452 61 S N -1.760 113.855 115.700 -0.142 0.000 2.651 61 S HA 0.413 4.891 4.470 0.013 0.000 0.279 61 S C 0.550 175.185 174.600 0.059 0.000 1.148 61 S CA -0.917 57.256 58.200 -0.044 0.000 0.837 61 S CB 0.525 63.679 63.200 -0.076 0.000 1.138 61 S HN 0.151 nan 8.310 nan 0.000 0.478 62 I N 0.920 121.535 120.570 0.076 0.000 2.208 62 I HA -0.169 4.009 4.170 0.013 0.000 0.245 62 I C 1.831 177.942 176.117 -0.010 0.000 1.097 62 I CA 1.170 62.533 61.300 0.105 0.000 1.363 62 I CB -0.301 37.784 38.000 0.141 0.000 1.051 62 I HN 0.610 nan 8.210 nan 0.000 0.413 63 I N 0.266 120.841 120.570 0.008 0.000 2.163 63 I HA -0.306 3.872 4.170 0.013 0.000 0.243 63 I C 2.564 178.602 176.117 -0.131 0.000 1.085 63 I CA 1.987 63.253 61.300 -0.056 0.000 1.347 63 I CB -1.809 36.190 38.000 -0.000 0.000 1.044 63 I HN 0.288 nan 8.210 nan 0.000 0.408 64 H N 0.900 119.844 119.070 -0.211 0.000 2.357 64 H HA 0.025 4.589 4.556 0.013 0.000 0.301 64 H C 2.285 177.447 175.328 -0.276 0.000 1.082 64 H CA 1.621 57.500 56.048 -0.282 0.000 1.342 64 H CB -0.345 29.275 29.762 -0.238 0.000 1.389 64 H HN 0.330 nan 8.280 nan 0.000 0.511 65 A N 0.729 123.546 122.820 -0.006 0.000 1.898 65 A HA -0.185 4.143 4.320 0.013 0.000 0.216 65 A C 2.197 179.725 177.584 -0.092 0.000 1.181 65 A CA 1.711 53.814 52.037 0.111 0.000 0.620 65 A CB -0.385 18.835 19.000 0.368 0.000 0.819 65 A HN 0.359 nan 8.150 nan 0.000 0.442 66 K N 0.045 120.160 120.400 -0.474 0.000 2.097 66 K HA -0.167 4.161 4.320 0.013 0.000 0.205 66 K C 2.311 178.689 176.600 -0.370 0.000 1.050 66 K CA 1.397 57.163 56.287 -0.868 0.000 0.938 66 K CB -0.156 31.680 32.500 -1.107 0.000 0.718 66 K HN 0.636 nan 8.250 nan 0.000 0.442 67 R N -0.526 119.785 120.500 -0.316 0.000 2.148 67 R HA -0.014 4.334 4.340 0.013 0.000 0.223 67 R C 1.674 177.842 176.300 -0.220 0.000 1.088 67 R CA 1.530 57.463 56.100 -0.279 0.000 0.985 67 R CB -0.560 29.435 30.300 -0.508 0.000 0.880 67 R HN -0.043 nan 8.270 nan 0.000 0.451 68 T N 0.760 115.178 114.554 -0.227 0.000 2.737 68 T HA -0.193 4.165 4.350 0.013 0.000 0.265 68 T C 1.365 176.050 174.700 -0.026 0.000 1.038 68 T CA 1.557 63.550 62.100 -0.177 0.000 1.144 68 T CB -0.471 68.201 68.868 -0.327 0.000 0.866 68 T HN 0.338 nan 8.240 nan 0.000 0.434 69 Y N 2.327 122.584 120.300 -0.072 0.000 2.128 69 Y HA -0.158 4.400 4.550 0.013 0.000 0.284 69 Y C 2.690 178.490 175.900 -0.166 0.000 1.154 69 Y CA 1.619 59.683 58.100 -0.059 0.000 1.149 69 Y CB -0.299 38.161 38.460 -0.001 0.000 0.976 69 Y HN -0.006 nan 8.280 nan 0.000 0.505 70 R N 0.460 120.877 120.500 -0.138 0.000 2.094 70 R HA -0.272 4.076 4.340 0.013 0.000 0.239 70 R C 2.370 178.646 176.300 -0.041 0.000 1.137 70 R CA 2.234 58.325 56.100 -0.015 0.000 0.943 70 R CB -0.564 29.839 30.300 0.172 0.000 0.850 70 R HN 0.575 nan 8.270 nan 0.000 0.433 71 E N 0.006 120.169 120.200 -0.063 0.000 2.051 71 E HA -0.228 4.130 4.350 0.013 0.000 0.192 71 E C 2.041 178.580 176.600 -0.101 0.000 0.991 71 E CA 1.353 57.704 56.400 -0.082 0.000 0.799 71 E CB -0.146 29.507 29.700 -0.078 0.000 0.748 71 E HN 0.299 nan 8.360 nan 0.000 0.449 72 L N 1.269 122.419 121.223 -0.122 0.000 2.046 72 L HA -0.169 4.179 4.340 0.013 0.000 0.208 72 L C 2.284 179.093 176.870 -0.101 0.000 1.077 72 L CA 1.693 56.467 54.840 -0.111 0.000 0.747 72 L CB -0.429 41.581 42.059 -0.082 0.000 0.896 72 L HN 0.058 nan 8.230 nan 0.000 0.432 73 R N -0.468 119.904 120.500 -0.214 0.000 2.081 73 R HA -0.114 4.234 4.340 0.013 0.000 0.235 73 R C 2.295 178.687 176.300 0.153 0.000 1.131 73 R CA 1.680 57.723 56.100 -0.095 0.000 0.960 73 R CB -1.014 29.095 30.300 -0.318 0.000 0.856 73 R HN 0.420 nan 8.270 nan 0.000 0.436 74 L N 0.482 121.769 121.223 0.106 0.000 1.994 74 L HA -0.185 4.163 4.340 0.013 0.000 0.208 74 L C 2.558 179.513 176.870 0.141 0.000 1.071 74 L CA 1.254 56.145 54.840 0.086 0.000 0.745 74 L CB -0.527 41.572 42.059 0.066 0.000 0.892 74 L HN 0.115 nan 8.230 nan 0.000 0.431 75 L N -0.508 120.757 121.223 0.070 0.000 2.046 75 L HA -0.228 4.120 4.340 0.013 0.000 0.208 75 L C 2.627 179.582 176.870 0.142 0.000 1.077 75 L CA 1.389 56.279 54.840 0.083 0.000 0.747 75 L CB -0.455 41.592 42.059 -0.020 0.000 0.896 75 L HN 0.211 nan 8.230 nan 0.000 0.432 76 K N -1.335 119.152 120.400 0.146 0.000 2.147 76 K HA -0.197 4.131 4.320 0.013 0.000 0.205 76 K C 2.118 178.860 176.600 0.236 0.000 1.049 76 K CA 0.925 57.341 56.287 0.215 0.000 0.936 76 K CB -0.185 32.440 32.500 0.209 0.000 0.722 76 K HN 0.393 nan 8.250 nan 0.000 0.446 77 H N -0.078 119.083 119.070 0.150 0.000 2.415 77 H HA 0.080 4.644 4.556 0.013 0.000 0.297 77 H C 0.252 175.678 175.328 0.163 0.000 1.048 77 H CA 0.462 56.597 56.048 0.146 0.000 1.365 77 H CB 0.397 30.211 29.762 0.088 0.000 1.421 77 H HN -0.016 nan 8.280 nan 0.000 0.533 78 M N 2.266 122.019 119.600 0.255 0.000 2.292 78 M HA 0.086 4.574 4.480 0.013 0.000 0.342 78 M C -0.391 176.013 176.300 0.173 0.000 1.538 78 M CA 0.698 56.178 55.300 0.300 0.000 1.163 78 M CB 0.251 33.036 32.600 0.309 0.000 1.823 78 M HN 0.039 nan 8.290 nan 0.000 0.462 79 K N 2.929 123.404 120.400 0.126 0.000 2.687 79 K HA 0.371 4.699 4.320 0.013 0.000 0.197 79 K C -1.168 175.294 176.600 -0.229 0.000 1.049 79 K CA -0.295 55.986 56.287 -0.010 0.000 1.030 79 K CB 1.023 33.539 32.500 0.026 0.000 1.261 79 K HN 0.619 nan 8.250 nan 0.000 0.565 80 H N -0.516 118.292 119.070 -0.436 0.000 2.974 80 H HA 0.145 4.708 4.556 0.012 0.000 0.366 80 H C 0.269 175.418 175.328 -0.299 0.000 1.155 80 H CA -0.501 55.197 56.048 -0.584 0.000 1.186 80 H CB 1.524 30.560 29.762 -1.210 0.000 1.799 80 H HN 0.326 nan 8.280 nan 0.000 0.541 81 E N 1.948 121.841 120.200 -0.512 0.000 2.160 81 E HA -0.179 4.179 4.350 0.013 0.000 0.195 81 E C 0.204 176.756 176.600 -0.079 0.000 0.991 81 E CA 1.411 57.660 56.400 -0.252 0.000 0.810 81 E CB 0.047 29.576 29.700 -0.285 0.000 0.742 81 E HN 0.566 nan 8.360 nan 0.000 0.466 82 N N -0.206 118.565 118.700 0.118 0.000 2.238 82 N HA 0.094 4.842 4.740 0.013 0.000 0.222 82 N C -1.287 174.236 175.510 0.022 0.000 1.133 82 N CA -0.195 52.893 53.050 0.064 0.000 0.854 82 N CB 1.347 39.848 38.487 0.024 0.000 1.041 82 N HN -0.163 nan 8.380 nan 0.000 0.510 83 V N 1.257 121.193 119.914 0.037 0.000 2.577 83 V HA 0.276 4.404 4.120 0.013 0.000 0.303 83 V C -0.202 175.963 176.094 0.118 0.000 1.042 83 V CA -1.078 61.227 62.300 0.008 0.000 0.872 83 V CB 2.051 33.775 31.823 -0.165 0.000 0.998 83 V HN 0.039 nan 8.190 nan 0.000 0.423 84 I N 4.079 124.785 120.570 0.227 0.000 2.826 84 I HA 0.411 4.589 4.170 0.013 0.000 0.295 84 I C 0.882 177.121 176.117 0.204 0.000 1.213 84 I CA 1.136 62.556 61.300 0.200 0.000 1.436 84 I CB 0.461 38.557 38.000 0.160 0.000 1.348 84 I HN 0.767 nan 8.210 nan 0.000 0.570 85 G N 6.556 115.453 108.800 0.162 0.000 2.511 85 G HA2 0.553 4.521 3.960 0.013 0.000 0.318 85 G HA3 0.553 4.521 3.960 0.013 0.000 0.318 85 G C -1.571 173.392 174.900 0.106 0.000 1.210 85 G CA -0.818 44.370 45.100 0.147 0.000 0.969 85 G HN 0.579 nan 8.290 nan 0.000 0.484 86 L N 1.230 122.522 121.223 0.116 0.000 2.255 86 L HA 0.423 4.771 4.340 0.013 0.000 0.289 86 L C 0.956 177.922 176.870 0.160 0.000 1.046 86 L CA -0.312 54.569 54.840 0.068 0.000 0.816 86 L CB 0.848 42.923 42.059 0.027 0.000 1.197 86 L HN 0.537 nan 8.230 nan 0.000 0.427 87 L N 2.612 123.879 121.223 0.074 0.000 2.209 87 L HA 0.230 4.578 4.340 0.013 0.000 0.207 87 L C 0.029 177.071 176.870 0.287 0.000 1.094 87 L CA 0.520 55.444 54.840 0.141 0.000 0.790 87 L CB 0.003 42.053 42.059 -0.015 0.000 0.932 87 L HN 0.622 nan 8.230 nan 0.000 0.447 88 D N -1.840 118.580 120.400 0.034 0.000 2.663 88 D HA 0.391 5.039 4.640 0.013 0.000 0.233 88 D C -1.650 174.423 176.300 -0.378 0.000 1.240 88 D CA -0.201 53.771 54.000 -0.047 0.000 0.774 88 D CB 2.765 43.751 40.800 0.310 0.000 1.443 88 D HN -0.286 nan 8.370 nan 0.000 0.441 89 V N 3.399 123.025 119.914 -0.480 0.000 2.686 89 V HA 0.882 5.010 4.120 0.013 0.000 0.306 89 V C -1.600 174.494 176.094 -0.000 0.000 1.065 89 V CA -0.496 61.606 62.300 -0.330 0.000 0.894 89 V CB 1.143 32.712 31.823 -0.424 0.000 1.004 89 V HN 0.499 nan 8.190 nan 0.000 0.424 90 F N 2.729 122.732 119.950 0.088 0.000 2.643 90 F HA 0.918 5.453 4.527 0.013 0.000 0.314 90 F C -0.612 175.384 175.800 0.326 0.000 1.096 90 F CA -0.770 57.353 58.000 0.205 0.000 0.953 90 F CB 1.875 41.015 39.000 0.234 0.000 1.345 90 F HN 0.525 nan 8.300 nan 0.000 0.468 91 T N 1.413 116.327 114.554 0.600 0.000 2.912 91 T HA 0.475 4.833 4.350 0.013 0.000 0.299 91 T C -2.261 172.596 174.700 0.262 0.000 1.052 91 T CA -1.886 60.530 62.100 0.528 0.000 0.996 91 T CB 1.892 71.121 68.868 0.602 0.000 1.070 91 T HN 0.556 nan 8.240 nan 0.000 0.465 92 P HA 0.168 nan 4.420 nan 0.000 0.230 92 P C 0.360 177.474 177.300 -0.310 0.000 1.158 92 P CA 0.090 62.756 63.100 -0.724 0.000 0.769 92 P CB -0.158 31.263 31.700 -0.465 0.000 0.807 93 A N 0.973 123.806 122.820 0.022 0.000 2.511 93 A HA 0.090 4.418 4.320 0.013 0.000 0.242 93 A C 1.287 178.933 177.584 0.103 0.000 1.069 93 A CA -0.087 52.015 52.037 0.109 0.000 0.763 93 A CB -0.002 19.176 19.000 0.298 0.000 1.001 93 A HN 0.073 nan 8.150 nan 0.000 0.498 94 R N 0.833 121.371 120.500 0.064 0.000 2.290 94 R HA 0.114 4.462 4.340 0.013 0.000 0.197 94 R C 0.237 176.600 176.300 0.104 0.000 0.913 94 R CA 0.910 57.055 56.100 0.076 0.000 1.040 94 R CB 0.066 30.389 30.300 0.037 0.000 0.992 94 R HN 0.845 nan 8.270 nan 0.000 0.500 95 S N -1.175 114.564 115.700 0.066 0.000 2.671 95 S HA 0.169 4.647 4.470 0.013 0.000 0.277 95 S C 0.298 174.700 174.600 -0.330 0.000 1.165 95 S CA -0.920 57.259 58.200 -0.035 0.000 0.822 95 S CB 1.280 64.453 63.200 -0.044 0.000 1.150 95 S HN -0.005 nan 8.310 nan 0.000 0.479 96 L N 1.332 122.179 121.223 -0.627 0.000 2.131 96 L HA 0.039 4.387 4.340 0.013 0.000 0.210 96 L C 2.416 179.090 176.870 -0.327 0.000 1.092 96 L CA 2.115 56.444 54.840 -0.850 0.000 0.759 96 L CB -0.971 40.688 42.059 -0.666 0.000 0.903 96 L HN 0.844 nan 8.230 nan 0.000 0.435 97 E N -0.341 119.739 120.200 -0.201 0.000 2.208 97 E HA -0.214 4.144 4.350 0.013 0.000 0.193 97 E C 1.720 178.278 176.600 -0.071 0.000 0.988 97 E CA 1.323 57.654 56.400 -0.115 0.000 0.828 97 E CB -0.456 29.192 29.700 -0.085 0.000 0.763 97 E HN 0.691 nan 8.360 nan 0.000 0.478 98 E N 0.138 120.310 120.200 -0.047 0.000 2.385 98 E HA 0.018 4.376 4.350 0.013 0.000 0.194 98 E C -0.048 176.589 176.600 0.062 0.000 1.013 98 E CA -0.413 55.989 56.400 0.002 0.000 0.866 98 E CB -0.083 29.625 29.700 0.015 0.000 0.832 98 E HN 0.058 nan 8.360 nan 0.000 0.500 99 F N 1.892 121.760 119.950 -0.135 0.000 2.557 99 F HA 0.014 4.549 4.527 0.013 0.000 0.384 99 F C 0.831 176.619 175.800 -0.021 0.000 1.057 99 F CA 0.285 58.243 58.000 -0.070 0.000 1.169 99 F CB 0.306 39.186 39.000 -0.200 0.000 1.070 99 F HN -0.189 nan 8.300 nan 0.000 0.554 100 N N 2.167 120.725 118.700 -0.236 0.000 2.066 100 N HA 0.079 4.827 4.740 0.013 0.000 0.232 100 N C -1.589 173.825 175.510 -0.161 0.000 1.316 100 N CA -0.111 52.833 53.050 -0.178 0.000 0.847 100 N CB 0.492 38.941 38.487 -0.064 0.000 1.165 100 N HN 0.543 nan 8.380 nan 0.000 0.471 101 D N -0.248 120.066 120.400 -0.142 0.000 2.481 101 D HA 0.495 5.143 4.640 0.013 0.000 0.244 101 D C -1.135 175.124 176.300 -0.069 0.000 1.057 101 D CA -0.510 53.390 54.000 -0.166 0.000 0.848 101 D CB 2.865 43.607 40.800 -0.096 0.000 1.388 101 D HN -0.216 nan 8.370 nan 0.000 0.475 102 V N 2.068 121.821 119.914 -0.268 0.000 2.531 102 V HA 0.416 4.544 4.120 0.013 0.000 0.301 102 V C -1.242 174.575 176.094 -0.462 0.000 1.034 102 V CA -0.760 61.450 62.300 -0.149 0.000 0.865 102 V CB 0.796 32.553 31.823 -0.111 0.000 0.995 102 V HN 0.482 nan 8.190 nan 0.000 0.424 103 Y N 4.603 124.616 120.300 -0.478 0.000 2.393 103 Y HA 0.744 5.302 4.550 0.013 0.000 0.341 103 Y C -0.163 175.329 175.900 -0.681 0.000 0.988 103 Y CA -0.868 56.789 58.100 -0.738 0.000 1.078 103 Y CB 1.860 39.511 38.460 -1.348 0.000 1.203 103 Y HN 0.428 nan 8.280 nan 0.000 0.453 104 L N 3.943 124.964 121.223 -0.337 0.000 2.362 104 L HA 0.739 5.087 4.340 0.013 0.000 0.275 104 L C -1.074 175.678 176.870 -0.197 0.000 0.998 104 L CA -1.042 53.638 54.840 -0.267 0.000 0.820 104 L CB 1.764 43.697 42.059 -0.209 0.000 1.270 104 L HN 0.299 nan 8.230 nan 0.000 0.415 105 V N 1.477 121.286 119.914 -0.175 0.000 2.448 105 V HA 0.684 4.812 4.120 0.013 0.000 0.295 105 V C 0.218 176.269 176.094 -0.072 0.000 1.025 105 V CA -0.352 61.882 62.300 -0.109 0.000 0.859 105 V CB 1.807 33.575 31.823 -0.092 0.000 0.988 105 V HN 0.935 nan 8.190 nan 0.000 0.431 106 T N 0.494 115.021 114.554 -0.046 0.000 2.831 106 T HA 0.579 4.937 4.350 0.013 0.000 0.287 106 T C -0.296 174.389 174.700 -0.026 0.000 1.070 106 T CA -0.786 61.297 62.100 -0.028 0.000 1.010 106 T CB 1.114 69.993 68.868 0.018 0.000 1.264 106 T HN 0.585 nan 8.240 nan 0.000 0.532 107 H N -0.317 118.785 119.070 0.054 0.000 2.871 107 H HA 0.392 4.955 4.556 0.013 0.000 0.355 107 H C -0.163 175.195 175.328 0.050 0.000 1.092 107 H CA -0.157 55.925 56.048 0.056 0.000 1.420 107 H CB 0.410 30.202 29.762 0.050 0.000 1.400 107 H HN 0.433 nan 8.280 nan 0.000 0.604 108 L N 3.953 125.296 121.223 0.199 0.000 2.265 108 L HA 0.217 4.565 4.340 0.013 0.000 0.288 108 L C -0.918 176.020 176.870 0.113 0.000 1.058 108 L CA -0.231 54.687 54.840 0.130 0.000 0.809 108 L CB 0.403 42.532 42.059 0.117 0.000 1.179 108 L HN 0.551 nan 8.230 nan 0.000 0.429 109 M N 3.536 123.183 119.600 0.079 0.000 2.367 109 M HA 0.345 4.833 4.480 0.013 0.000 0.339 109 M C 1.348 177.673 176.300 0.043 0.000 1.177 109 M CA -0.249 55.083 55.300 0.053 0.000 1.068 109 M CB 0.961 33.584 32.600 0.039 0.000 1.602 109 M HN 0.706 nan 8.290 nan 0.000 0.457 110 G N 1.341 110.162 108.800 0.036 0.000 2.422 110 G HA2 0.259 4.227 3.960 0.013 0.000 0.218 110 G HA3 0.259 4.227 3.960 0.013 0.000 0.218 110 G C 0.387 175.300 174.900 0.022 0.000 1.140 110 G CA 0.953 46.072 45.100 0.031 0.000 0.775 110 G HN 0.863 nan 8.290 nan 0.000 0.545 111 A N -0.575 122.255 122.820 0.017 0.000 2.536 111 A HA 0.580 4.908 4.320 0.013 0.000 0.293 111 A C -1.753 175.832 177.584 0.001 0.000 1.119 111 A CA -0.081 51.961 52.037 0.009 0.000 0.654 111 A CB 0.694 19.699 19.000 0.008 0.000 1.291 111 A HN 0.235 nan 8.150 nan 0.000 0.439 112 D N -1.099 119.297 120.400 -0.006 0.000 2.449 112 D HA 0.500 5.148 4.640 0.013 0.000 0.250 112 D C 0.637 176.924 176.300 -0.021 0.000 1.050 112 D CA -0.660 53.329 54.000 -0.018 0.000 1.024 112 D CB 0.592 41.375 40.800 -0.028 0.000 1.218 112 D HN 0.291 nan 8.370 nan 0.000 0.566 113 L N 0.718 121.919 121.223 -0.037 0.000 2.191 113 L HA -0.039 4.309 4.340 0.013 0.000 0.212 113 L C 1.471 178.328 176.870 -0.023 0.000 1.103 113 L CA 1.643 56.462 54.840 -0.035 0.000 0.769 113 L CB -1.266 40.758 42.059 -0.059 0.000 0.908 113 L HN 0.488 nan 8.230 nan 0.000 0.438 114 N N -0.532 118.154 118.700 -0.024 0.000 2.069 114 N HA -0.226 4.522 4.740 0.013 0.000 0.191 114 N C 1.426 176.941 175.510 0.008 0.000 1.031 114 N CA 1.765 54.815 53.050 0.000 0.000 0.852 114 N CB -0.247 38.241 38.487 0.002 0.000 1.018 114 N HN 0.526 nan 8.380 nan 0.000 0.423 115 N N 0.269 118.969 118.700 0.001 0.000 2.223 115 N HA -0.086 4.662 4.740 0.013 0.000 0.185 115 N C 1.366 176.877 175.510 0.003 0.000 1.016 115 N CA 0.778 53.830 53.050 0.004 0.000 0.863 115 N CB -0.010 38.478 38.487 0.002 0.000 0.983 115 N HN 0.261 nan 8.380 nan 0.000 0.429 116 I N -0.038 120.532 120.570 -0.000 0.000 2.480 116 I HA -0.136 4.042 4.170 0.013 0.000 0.251 116 I C 1.953 178.068 176.117 -0.004 0.000 1.124 116 I CA 0.462 61.759 61.300 -0.005 0.000 1.444 116 I CB -0.084 37.913 38.000 -0.004 0.000 1.098 116 I HN -0.038 nan 8.210 nan 0.000 0.428 117 V N 1.457 121.374 119.914 0.006 0.000 2.237 117 V HA -0.277 3.851 4.120 0.013 0.000 0.245 117 V C 1.009 177.111 176.094 0.014 0.000 1.046 117 V CA 1.644 63.952 62.300 0.014 0.000 1.007 117 V CB -1.030 30.810 31.823 0.028 0.000 0.638 117 V HN 0.712 nan 8.190 nan 0.000 0.445 118 K N -0.564 119.847 120.400 0.019 0.000 3.834 118 K HA -0.329 3.999 4.320 0.013 0.000 0.276 118 K C 0.338 176.949 176.600 0.018 0.000 0.850 118 K CA 0.455 56.753 56.287 0.019 0.000 0.704 118 K CB -2.767 29.739 32.500 0.011 0.000 1.644 118 K HN 0.459 nan 8.250 nan 0.000 0.440 119 C N -1.244 118.071 119.300 0.025 0.000 4.498 119 C HA -0.287 4.181 4.460 0.013 0.000 0.286 119 C C 0.943 175.939 174.990 0.011 0.000 1.663 119 C CA 1.543 60.572 59.018 0.019 0.000 1.923 119 C CB -2.521 25.231 27.740 0.020 0.000 1.883 119 C HN 0.979 nan 8.230 nan 0.000 0.696 120 Q N 0.257 120.063 119.800 0.010 0.000 2.301 120 Q HA 0.697 5.045 4.340 0.013 0.000 0.267 120 Q C -0.479 175.527 176.000 0.008 0.000 1.035 120 Q CA -0.871 54.936 55.803 0.006 0.000 0.856 120 Q CB 1.508 30.247 28.738 0.002 0.000 1.337 120 Q HN 0.422 nan 8.270 nan 0.000 0.450 121 K N 0.891 121.297 120.400 0.011 0.000 2.336 121 K HA 0.201 4.529 4.320 0.013 0.000 0.262 121 K C -0.689 175.922 176.600 0.017 0.000 0.992 121 K CA -0.122 56.176 56.287 0.019 0.000 0.927 121 K CB 0.381 32.895 32.500 0.023 0.000 0.956 121 K HN 0.389 nan 8.250 nan 0.000 0.495 122 L N 0.352 121.595 121.223 0.033 0.000 2.303 122 L HA 0.279 4.626 4.340 0.013 0.000 0.266 122 L C 0.352 177.272 176.870 0.083 0.000 1.011 122 L CA -0.475 54.389 54.840 0.039 0.000 0.818 122 L CB 1.662 43.752 42.059 0.053 0.000 1.326 122 L HN 0.762 nan 8.230 nan 0.000 0.435 123 T N -3.444 111.184 114.554 0.124 0.000 2.898 123 T HA 0.082 4.440 4.350 0.013 0.000 0.301 123 T C 0.744 175.554 174.700 0.183 0.000 1.049 123 T CA -0.254 61.943 62.100 0.161 0.000 1.095 123 T CB 0.654 69.653 68.868 0.220 0.000 0.976 123 T HN 0.662 nan 8.240 nan 0.000 0.539 124 D N 0.568 121.054 120.400 0.143 0.000 2.149 124 D HA -0.160 4.488 4.640 0.013 0.000 0.198 124 D C 1.626 178.009 176.300 0.139 0.000 0.990 124 D CA 1.623 55.716 54.000 0.155 0.000 0.839 124 D CB -0.285 40.597 40.800 0.136 0.000 0.948 124 D HN 0.839 nan 8.370 nan 0.000 0.460 125 D N -1.313 119.146 120.400 0.097 0.000 2.144 125 D HA -0.186 4.462 4.640 0.013 0.000 0.200 125 D C 1.875 178.224 176.300 0.082 0.000 0.978 125 D CA 1.168 55.203 54.000 0.058 0.000 0.833 125 D CB -0.090 40.695 40.800 -0.025 0.000 0.961 125 D HN 0.343 nan 8.370 nan 0.000 0.470 126 H N -0.503 118.652 119.070 0.140 0.000 2.357 126 H HA -0.049 4.515 4.556 0.014 0.000 0.301 126 H C 2.300 177.729 175.328 0.168 0.000 1.082 126 H CA 1.308 57.454 56.048 0.163 0.000 1.342 126 H CB -0.129 29.704 29.762 0.118 0.000 1.389 126 H HN 0.126 nan 8.280 nan 0.000 0.511 127 V N 1.329 121.403 119.914 0.268 0.000 2.343 127 V HA -0.267 3.861 4.120 0.013 0.000 0.247 127 V C 2.483 178.743 176.094 0.277 0.000 1.051 127 V CA 1.627 64.070 62.300 0.237 0.000 1.036 127 V CB -0.536 31.425 31.823 0.230 0.000 0.654 127 V HN 0.400 nan 8.190 nan 0.000 0.451 128 Q N -1.124 118.807 119.800 0.218 0.000 2.061 128 Q HA -0.251 4.097 4.340 0.013 0.000 0.204 128 Q C 2.199 178.338 176.000 0.232 0.000 0.984 128 Q CA 2.280 58.175 55.803 0.155 0.000 0.846 128 Q CB -0.305 28.424 28.738 -0.014 0.000 0.902 128 Q HN 0.643 nan 8.270 nan 0.000 0.421 129 F N 0.878 120.734 119.950 -0.156 0.000 2.146 129 F HA -0.126 4.409 4.527 0.012 0.000 0.298 129 F C 1.741 177.458 175.800 -0.138 0.000 1.096 129 F CA 1.103 58.821 58.000 -0.469 0.000 1.275 129 F CB -0.213 38.532 39.000 -0.425 0.000 1.008 129 F HN -0.031 nan 8.300 nan 0.000 0.480 130 L N -0.400 120.769 121.223 -0.090 0.000 2.027 130 L HA -0.232 4.116 4.340 0.013 0.000 0.206 130 L C 2.444 179.244 176.870 -0.116 0.000 1.074 130 L CA 0.751 55.494 54.840 -0.162 0.000 0.745 130 L CB -0.675 41.379 42.059 -0.010 0.000 0.898 130 L HN 0.080 nan 8.230 nan 0.000 0.433 131 I N -0.983 119.620 120.570 0.055 0.000 2.315 131 I HA -0.306 3.872 4.170 0.013 0.000 0.248 131 I C 2.499 178.561 176.117 -0.092 0.000 1.117 131 I CA 1.488 62.840 61.300 0.088 0.000 1.404 131 I CB -1.235 36.965 38.000 0.333 0.000 1.071 131 I HN 0.261 nan 8.210 nan 0.000 0.419 132 Y N 2.297 122.447 120.300 -0.249 0.000 2.114 132 Y HA -0.311 4.246 4.550 0.012 0.000 0.282 132 Y C 2.743 178.404 175.900 -0.399 0.000 1.165 132 Y CA 2.051 59.804 58.100 -0.579 0.000 1.148 132 Y CB -0.396 37.837 38.460 -0.377 0.000 0.972 132 Y HN 0.243 nan 8.280 nan 0.000 0.504 133 Q N -0.164 119.392 119.800 -0.406 0.000 2.084 133 Q HA -0.162 4.186 4.340 0.013 0.000 0.202 133 Q C 2.352 178.141 176.000 -0.352 0.000 0.978 133 Q CA 1.988 57.539 55.803 -0.420 0.000 0.844 133 Q CB -0.209 28.271 28.738 -0.430 0.000 0.898 133 Q HN 0.577 nan 8.270 nan 0.000 0.426 134 I N 0.604 120.999 120.570 -0.291 0.000 2.163 134 I HA -0.322 3.856 4.170 0.013 0.000 0.243 134 I C 2.138 178.087 176.117 -0.279 0.000 1.085 134 I CA 1.267 62.427 61.300 -0.233 0.000 1.347 134 I CB -0.266 37.636 38.000 -0.164 0.000 1.044 134 I HN 0.194 nan 8.210 nan 0.000 0.408 135 L N -0.003 121.018 121.223 -0.337 0.000 2.141 135 L HA -0.164 4.184 4.340 0.013 0.000 0.209 135 L C 2.736 179.378 176.870 -0.380 0.000 1.094 135 L CA 1.043 55.680 54.840 -0.339 0.000 0.763 135 L CB -0.511 41.322 42.059 -0.376 0.000 0.908 135 L HN 0.200 nan 8.230 nan 0.000 0.437 136 R N 0.264 120.465 120.500 -0.497 0.000 2.066 136 R HA -0.127 4.220 4.340 0.013 0.000 0.232 136 R C 2.280 178.387 176.300 -0.322 0.000 1.131 136 R CA 1.493 57.358 56.100 -0.392 0.000 0.955 136 R CB -0.461 29.551 30.300 -0.481 0.000 0.851 136 R HN 0.354 nan 8.270 nan 0.000 0.432 137 G N 0.834 109.424 108.800 -0.349 0.000 2.418 137 G HA2 -0.216 3.751 3.960 0.013 0.000 0.217 137 G HA3 -0.216 3.751 3.960 0.013 0.000 0.217 137 G C 1.455 176.087 174.900 -0.447 0.000 1.158 137 G CA 0.537 45.348 45.100 -0.481 0.000 0.771 137 G HN 0.225 nan 8.290 nan 0.000 0.545 138 L N 0.136 121.122 121.223 -0.395 0.000 2.083 138 L HA -0.057 4.291 4.340 0.013 0.000 0.209 138 L C 2.836 179.392 176.870 -0.524 0.000 1.083 138 L CA 1.428 55.949 54.840 -0.531 0.000 0.752 138 L CB -0.336 41.419 42.059 -0.507 0.000 0.899 138 L HN 0.240 nan 8.230 nan 0.000 0.433 139 K N -0.212 120.001 120.400 -0.312 0.000 2.020 139 K HA -0.291 4.037 4.320 0.013 0.000 0.212 139 K C 2.294 178.819 176.600 -0.124 0.000 1.050 139 K CA 2.026 58.219 56.287 -0.156 0.000 0.929 139 K CB -0.373 32.074 32.500 -0.090 0.000 0.714 139 K HN 0.138 nan 8.250 nan 0.000 0.443 140 Y N 1.415 121.519 120.300 -0.326 0.000 2.097 140 Y HA -0.246 4.311 4.550 0.010 0.000 0.282 140 Y C 2.015 177.761 175.900 -0.256 0.000 1.152 140 Y CA 2.035 59.950 58.100 -0.308 0.000 1.136 140 Y CB -0.279 37.811 38.460 -0.617 0.000 0.975 140 Y HN 0.044 nan 8.280 nan 0.000 0.498 141 I N -0.477 119.951 120.570 -0.236 0.000 2.163 141 I HA -0.416 3.761 4.170 0.013 0.000 0.243 141 I C 2.287 178.328 176.117 -0.126 0.000 1.085 141 I CA 2.074 63.201 61.300 -0.288 0.000 1.347 141 I CB -0.629 37.129 38.000 -0.405 0.000 1.044 141 I HN 0.367 nan 8.210 nan 0.000 0.408 142 H N -0.312 118.671 119.070 -0.146 0.000 2.456 142 H HA -0.123 4.440 4.556 0.012 0.000 0.296 142 H C 2.481 177.755 175.328 -0.089 0.000 1.079 142 H CA 1.116 57.112 56.048 -0.086 0.000 1.322 142 H CB 0.043 29.776 29.762 -0.048 0.000 1.388 142 H HN 0.408 nan 8.280 nan 0.000 0.538 143 S N 0.584 116.277 115.700 -0.012 0.000 2.447 143 S HA -0.041 4.437 4.470 0.013 0.000 0.233 143 S C 2.031 176.587 174.600 -0.073 0.000 1.006 143 S CA 0.617 58.785 58.200 -0.054 0.000 0.957 143 S CB 0.043 63.182 63.200 -0.101 0.000 0.773 143 S HN 0.401 nan 8.310 nan 0.000 0.507 144 A N 0.928 123.675 122.820 -0.122 0.000 2.307 144 A HA 0.278 4.606 4.320 0.013 0.000 0.218 144 A C 0.477 178.072 177.584 0.018 0.000 1.228 144 A CA 0.264 52.253 52.037 -0.079 0.000 0.857 144 A CB -0.384 18.487 19.000 -0.215 0.000 0.897 144 A HN 0.364 nan 8.150 nan 0.000 0.495 145 D N -1.050 119.362 120.400 0.019 0.000 2.870 145 D HA -0.152 4.496 4.640 0.013 0.000 0.228 145 D C -0.291 176.045 176.300 0.059 0.000 1.147 145 D CA 1.083 55.104 54.000 0.036 0.000 0.757 145 D CB -1.448 39.377 40.800 0.042 0.000 1.091 145 D HN 0.561 nan 8.370 nan 0.000 0.429 146 I N 0.483 121.085 120.570 0.054 0.000 2.460 146 I HA 0.422 4.600 4.170 0.013 0.000 0.298 146 I C 0.781 176.984 176.117 0.142 0.000 0.989 146 I CA -0.777 60.571 61.300 0.080 0.000 1.173 146 I CB 1.604 39.613 38.000 0.015 0.000 1.338 146 I HN -0.161 nan 8.210 nan 0.000 0.456 147 I N 4.184 124.845 120.570 0.151 0.000 2.530 147 I HA 0.249 4.426 4.170 0.013 0.000 0.297 147 I C 0.969 177.238 176.117 0.253 0.000 1.011 147 I CA -0.664 60.760 61.300 0.207 0.000 1.107 147 I CB 1.848 39.932 38.000 0.139 0.000 1.285 147 I HN 0.642 nan 8.210 nan 0.000 0.436 148 H N 5.433 124.641 119.070 0.229 0.000 2.261 148 H HA -0.003 4.561 4.556 0.013 0.000 0.301 148 H C 1.072 176.484 175.328 0.139 0.000 1.067 148 H CA 2.288 58.455 56.048 0.197 0.000 1.297 148 H CB 0.415 30.273 29.762 0.162 0.000 1.377 148 H HN 0.636 nan 8.280 nan 0.000 0.492 149 R N -1.213 119.494 120.500 0.345 0.000 3.590 149 R HA -0.193 4.155 4.340 0.013 0.000 0.463 149 R C -0.192 176.193 176.300 0.141 0.000 0.657 149 R CA 1.437 57.644 56.100 0.178 0.000 1.512 149 R CB -1.480 28.903 30.300 0.138 0.000 2.154 149 R HN 0.369 nan 8.270 nan 0.000 0.409 150 D N 0.244 120.826 120.400 0.305 0.000 2.940 150 D HA 0.230 4.878 4.640 0.013 0.000 0.366 150 D C -0.717 175.505 176.300 -0.130 0.000 1.446 150 D CA -0.244 53.832 54.000 0.127 0.000 0.780 150 D CB 0.445 41.324 40.800 0.132 0.000 1.206 150 D HN 0.110 nan 8.370 nan 0.000 0.454 151 L N 1.992 122.961 121.223 -0.423 0.000 2.455 151 L HA 0.265 4.613 4.340 0.013 0.000 0.272 151 L C 0.048 176.720 176.870 -0.330 0.000 1.174 151 L CA 0.621 55.065 54.840 -0.661 0.000 0.869 151 L CB 0.290 42.079 42.059 -0.450 0.000 1.130 151 L HN 0.252 nan 8.230 nan 0.000 0.474 152 K N 3.071 123.246 120.400 -0.376 0.000 2.607 152 K HA 0.417 4.745 4.320 0.013 0.000 0.287 152 K C -2.774 173.567 176.600 -0.432 0.000 0.996 152 K CA -1.501 54.463 56.287 -0.537 0.000 0.876 152 K CB 1.179 33.407 32.500 -0.453 0.000 1.496 152 K HN -0.001 nan 8.250 nan 0.000 0.415 153 P HA -0.241 nan 4.420 nan 0.000 0.217 153 P C 1.233 178.434 177.300 -0.165 0.000 1.148 153 P CA 1.974 64.913 63.100 -0.269 0.000 0.828 153 P CB 0.075 31.644 31.700 -0.218 0.000 0.783 154 S N -0.640 114.963 115.700 -0.162 0.000 2.481 154 S HA -0.101 4.377 4.470 0.013 0.000 0.231 154 S C 1.263 175.817 174.600 -0.076 0.000 0.996 154 S CA 1.015 59.157 58.200 -0.097 0.000 0.942 154 S CB -1.254 61.895 63.200 -0.085 0.000 0.768 154 S HN 0.246 nan 8.310 nan 0.000 0.520 155 N N 0.680 119.330 118.700 -0.084 0.000 2.234 155 N HA 0.267 5.015 4.740 0.013 0.000 0.227 155 N C -0.553 174.951 175.510 -0.010 0.000 1.151 155 N CA -0.330 52.706 53.050 -0.023 0.000 0.865 155 N CB -0.213 38.303 38.487 0.048 0.000 1.066 155 N HN 0.370 nan 8.380 nan 0.000 0.515 156 L N 0.890 122.081 121.223 -0.055 0.000 2.277 156 L HA 0.713 5.061 4.340 0.013 0.000 0.284 156 L C -0.286 176.562 176.870 -0.036 0.000 1.028 156 L CA -1.004 53.807 54.840 -0.049 0.000 0.835 156 L CB 1.317 43.324 42.059 -0.086 0.000 1.215 156 L HN 0.107 nan 8.230 nan 0.000 0.425 157 A N 4.127 126.938 122.820 -0.015 0.000 2.305 157 A HA 0.849 5.177 4.320 0.013 0.000 0.322 157 A C -0.491 177.086 177.584 -0.011 0.000 1.187 157 A CA -0.452 51.581 52.037 -0.007 0.000 0.825 157 A CB 1.277 20.283 19.000 0.011 0.000 1.164 157 A HN 0.409 nan 8.150 nan 0.000 0.498 158 V N 3.149 123.060 119.914 -0.005 0.000 2.760 158 V HA 0.363 4.491 4.120 0.013 0.000 0.309 158 V C -0.357 175.746 176.094 0.016 0.000 1.077 158 V CA -1.028 61.272 62.300 -0.001 0.000 0.910 158 V CB 1.945 33.768 31.823 -0.000 0.000 1.008 158 V HN 1.104 nan 8.190 nan 0.000 0.424 159 N N 2.306 121.019 118.700 0.023 0.000 2.476 159 N HA 0.252 5.000 4.740 0.013 0.000 0.287 159 N C 0.678 176.217 175.510 0.049 0.000 1.262 159 N CA -0.567 52.503 53.050 0.033 0.000 0.980 159 N CB 0.536 39.038 38.487 0.026 0.000 1.163 159 N HN 0.533 nan 8.380 nan 0.000 0.592 160 E N -0.842 119.387 120.200 0.047 0.000 2.097 160 E HA -0.218 4.140 4.350 0.013 0.000 0.196 160 E C 0.117 176.761 176.600 0.074 0.000 1.000 160 E CA 2.088 58.518 56.400 0.051 0.000 0.804 160 E CB -0.601 29.124 29.700 0.042 0.000 0.740 160 E HN 0.875 nan 8.360 nan 0.000 0.454 161 D N -1.556 118.896 120.400 0.086 0.000 2.370 161 D HA 0.141 4.789 4.640 0.013 0.000 0.230 161 D C -0.218 176.208 176.300 0.209 0.000 1.143 161 D CA -0.100 53.970 54.000 0.117 0.000 0.834 161 D CB -0.096 40.755 40.800 0.085 0.000 0.944 161 D HN 0.092 nan 8.370 nan 0.000 0.504 162 C N 0.253 119.673 119.300 0.199 0.000 4.392 162 C HA -0.188 4.280 4.460 0.013 0.000 0.280 162 C C 0.330 175.436 174.990 0.194 0.000 1.381 162 C CA -0.106 59.062 59.018 0.251 0.000 1.871 162 C CB -2.583 25.419 27.740 0.436 0.000 1.323 162 C HN 0.539 nan 8.230 nan 0.000 0.772 163 E N 0.010 120.300 120.200 0.150 0.000 2.324 163 E HA 0.437 4.795 4.350 0.013 0.000 0.271 163 E C -0.048 176.522 176.600 -0.050 0.000 1.028 163 E CA 0.092 56.512 56.400 0.034 0.000 0.890 163 E CB 0.827 30.563 29.700 0.059 0.000 1.004 163 E HN 0.600 nan 8.360 nan 0.000 0.431 164 L N 3.080 124.226 121.223 -0.128 0.000 2.346 164 L HA 0.483 4.831 4.340 0.013 0.000 0.274 164 L C -1.113 175.708 176.870 -0.082 0.000 1.007 164 L CA -0.602 54.172 54.840 -0.111 0.000 0.818 164 L CB 1.045 43.002 42.059 -0.171 0.000 1.284 164 L HN 0.383 nan 8.230 nan 0.000 0.424 165 K N 5.437 125.813 120.400 -0.040 0.000 2.371 165 K HA 0.527 4.855 4.320 0.013 0.000 0.251 165 K C -1.281 175.332 176.600 0.022 0.000 0.934 165 K CA -0.693 55.592 56.287 -0.003 0.000 0.798 165 K CB 2.597 35.115 32.500 0.031 0.000 1.204 165 K HN 0.516 nan 8.250 nan 0.000 0.427 166 I N 3.501 124.102 120.570 0.051 0.000 2.395 166 I HA 0.161 4.339 4.170 0.013 0.000 0.289 166 I C -0.524 175.760 176.117 0.278 0.000 1.023 166 I CA -0.694 60.683 61.300 0.130 0.000 1.350 166 I CB 0.396 38.458 38.000 0.104 0.000 1.409 166 I HN 0.194 nan 8.210 nan 0.000 0.507 167 L N 5.183 126.548 121.223 0.235 0.000 2.322 167 L HA 0.468 4.816 4.340 0.013 0.000 0.269 167 L C 0.229 177.147 176.870 0.080 0.000 1.012 167 L CA -0.061 54.855 54.840 0.128 0.000 0.815 167 L CB 0.975 43.053 42.059 0.032 0.000 1.295 167 L HN 0.536 nan 8.230 nan 0.000 0.438 168 D N -0.097 120.134 120.400 -0.280 0.000 3.068 168 D HA -0.232 4.416 4.640 0.013 0.000 0.218 168 D C -0.307 175.604 176.300 -0.648 0.000 1.145 168 D CA 0.975 54.747 54.000 -0.380 0.000 0.896 168 D CB -1.558 39.147 40.800 -0.158 0.000 1.105 168 D HN 0.311 nan 8.370 nan 0.000 0.423 169 F N -1.483 118.116 119.950 -0.585 0.000 2.406 169 F HA 0.528 5.064 4.527 0.015 0.000 0.327 169 F C 1.757 177.362 175.800 -0.325 0.000 1.153 169 F CA -0.159 57.387 58.000 -0.757 0.000 1.218 169 F CB 0.521 39.298 39.000 -0.371 0.000 1.215 169 F HN 0.018 nan 8.300 nan 0.000 0.570 170 G N 1.480 110.280 108.800 -0.000 0.000 2.162 170 G HA2 -0.274 3.694 3.960 0.013 0.000 0.260 170 G HA3 -0.274 3.694 3.960 0.013 0.000 0.260 170 G C 0.373 175.289 174.900 0.026 0.000 0.976 170 G CA 0.526 45.674 45.100 0.080 0.000 0.655 170 G HN 0.716 nan 8.290 nan 0.000 0.533 171 L N -0.602 120.597 121.223 -0.041 0.000 2.467 171 L HA 0.547 4.895 4.340 0.013 0.000 0.213 171 L C 2.155 179.059 176.870 0.057 0.000 1.053 171 L CA 0.655 55.505 54.840 0.016 0.000 0.847 171 L CB -0.431 41.604 42.059 -0.041 0.000 1.075 171 L HN 0.396 nan 8.230 nan 0.000 0.479 179 M N 1.815 121.405 119.600 -0.016 0.000 2.431 179 M HA 0.221 4.709 4.480 0.013 0.000 0.237 179 M C 0.084 176.392 176.300 0.012 0.000 1.130 179 M CA 0.705 55.988 55.300 -0.028 0.000 1.002 179 M CB 0.479 33.096 32.600 0.029 0.000 1.524 179 M HN -0.037 nan 8.290 nan 0.000 0.482 180 T N 0.725 115.300 114.554 0.035 0.000 2.837 180 T HA 0.627 4.985 4.350 0.013 0.000 0.285 180 T C 0.756 175.480 174.700 0.041 0.000 0.984 180 T CA 0.334 62.483 62.100 0.082 0.000 1.049 180 T CB 1.756 70.664 68.868 0.066 0.000 0.947 180 T HN 0.619 nan 8.240 nan 0.000 0.472 181 G N 1.603 110.456 108.800 0.088 0.000 2.584 181 G HA2 -0.239 3.729 3.960 0.013 0.000 0.229 181 G HA3 -0.239 3.729 3.960 0.013 0.000 0.229 181 G C -0.691 174.308 174.900 0.166 0.000 1.320 181 G CA -0.534 44.639 45.100 0.123 0.000 0.891 181 G HN 0.786 nan 8.290 nan 0.000 0.573 182 Y N 1.661 122.017 120.300 0.092 0.000 2.570 182 Y HA 0.468 5.026 4.550 0.014 0.000 0.336 182 Y C 0.873 176.789 175.900 0.027 0.000 1.284 182 Y CA 0.070 58.308 58.100 0.229 0.000 1.761 182 Y CB -0.269 38.338 38.460 0.246 0.000 1.724 182 Y HN 1.026 nan 8.280 nan 0.000 0.455 183 V N 0.828 120.406 119.914 -0.560 0.000 2.760 183 V HA 0.710 4.838 4.120 0.013 0.000 0.309 183 V C 0.626 175.581 176.094 -1.899 0.000 1.077 183 V CA -0.484 61.234 62.300 -0.971 0.000 0.910 183 V CB 1.153 32.701 31.823 -0.459 0.000 1.008 183 V HN 0.468 nan 8.190 nan 0.000 0.424 184 A N 2.356 124.128 122.820 -1.747 0.000 2.225 184 A HA -0.034 4.294 4.320 0.013 0.000 0.215 184 A C 1.969 179.317 177.584 -0.393 0.000 1.164 184 A CA 1.974 53.373 52.037 -1.063 0.000 0.710 184 A CB -0.843 17.958 19.000 -0.331 0.000 0.780 184 A HN 1.511 nan 8.150 nan 0.000 0.473 185 T N -3.686 110.608 114.554 -0.433 0.000 3.055 185 T HA 0.006 4.364 4.350 0.013 0.000 0.265 185 T C 1.688 176.292 174.700 -0.161 0.000 1.111 185 T CA 1.191 63.164 62.100 -0.211 0.000 1.118 185 T CB -0.083 68.672 68.868 -0.188 0.000 0.909 185 T HN 0.498 nan 8.240 nan 0.000 0.501 186 R N -1.533 118.806 120.500 -0.269 0.000 2.394 186 R HA 0.185 4.533 4.340 0.013 0.000 0.220 186 R C 1.147 177.437 176.300 -0.016 0.000 0.887 186 R CA -0.236 55.760 56.100 -0.172 0.000 1.034 186 R CB 0.224 30.359 30.300 -0.274 0.000 1.179 186 R HN 0.344 nan 8.270 nan 0.000 0.561 187 W N 0.122 121.334 121.300 -0.147 0.000 2.468 187 W HA -0.080 4.587 4.660 0.013 0.000 0.262 187 W C 0.609 176.898 176.519 -0.382 0.000 1.241 187 W CA 0.632 57.782 57.345 -0.325 0.000 1.232 187 W CB -0.424 28.693 29.460 -0.571 0.000 1.124 187 W HN 0.155 nan 8.180 nan 0.000 0.597 188 Y N -0.581 119.884 120.300 0.275 0.000 2.467 188 Y HA 0.244 4.802 4.550 0.013 0.000 0.250 188 Y C 1.229 177.296 175.900 0.277 0.000 1.155 188 Y CA -0.382 57.870 58.100 0.254 0.000 1.249 188 Y CB -0.198 38.340 38.460 0.131 0.000 1.146 188 Y HN -0.437 nan 8.280 nan 0.000 0.524 189 R N 1.506 122.156 120.500 0.251 0.000 2.390 189 R HA 0.481 4.829 4.340 0.013 0.000 0.291 189 R C 0.216 176.457 176.300 -0.097 0.000 1.070 189 R CA -0.269 55.873 56.100 0.070 0.000 1.014 189 R CB 0.845 31.101 30.300 -0.074 0.000 1.007 189 R HN 0.156 nan 8.270 nan 0.000 0.466 190 A N 5.391 128.043 122.820 -0.281 0.000 2.511 190 A HA 0.162 4.490 4.320 0.013 0.000 0.242 190 A C -1.195 175.882 177.584 -0.845 0.000 1.069 190 A CA -1.059 50.458 52.037 -0.867 0.000 0.763 190 A CB 0.065 18.776 19.000 -0.481 0.000 1.001 190 A HN 0.466 nan 8.150 nan 0.000 0.498 191 P HA -0.239 nan 4.420 nan 0.000 0.218 191 P C 1.208 177.723 177.300 -1.308 0.000 1.148 191 P CA 1.651 64.123 63.100 -1.048 0.000 0.822 191 P CB 0.034 31.091 31.700 -1.073 0.000 0.784 192 E N 1.145 120.662 120.200 -1.139 0.000 2.160 192 E HA -0.172 4.186 4.350 0.013 0.000 0.195 192 E C 1.972 178.264 176.600 -0.514 0.000 0.991 192 E CA 1.415 57.335 56.400 -0.800 0.000 0.810 192 E CB -1.095 28.510 29.700 -0.158 0.000 0.742 192 E HN 0.406 nan 8.360 nan 0.000 0.466 193 I N -2.595 117.671 120.570 -0.507 0.000 2.867 193 I HA 0.103 4.281 4.170 0.013 0.000 0.265 193 I C 2.870 178.778 176.117 -0.349 0.000 1.162 193 I CA 0.230 61.263 61.300 -0.445 0.000 1.471 193 I CB -0.383 37.246 38.000 -0.617 0.000 1.123 193 I HN -0.097 nan 8.210 nan 0.000 0.440 194 M N 1.508 120.877 119.600 -0.386 0.000 2.149 194 M HA -0.076 4.412 4.480 0.013 0.000 0.261 194 M C 1.351 177.570 176.300 -0.136 0.000 1.064 194 M CA 1.979 57.129 55.300 -0.250 0.000 1.102 194 M CB 0.128 32.547 32.600 -0.301 0.000 1.369 194 M HN 0.329 nan 8.290 nan 0.000 0.408 195 L N -0.452 120.592 121.223 -0.297 0.000 2.959 195 L HA 0.268 4.615 4.340 0.013 0.000 0.259 195 L C -0.329 176.514 176.870 -0.045 0.000 1.185 195 L CA -0.326 54.427 54.840 -0.145 0.000 0.998 195 L CB -0.271 41.717 42.059 -0.118 0.000 1.337 195 L HN 0.335 nan 8.230 nan 0.000 0.555 196 N N -0.569 118.073 118.700 -0.096 0.000 2.688 196 N HA -0.240 4.508 4.740 0.013 0.000 0.258 196 N C 0.315 175.951 175.510 0.210 0.000 1.016 196 N CA 0.256 53.329 53.050 0.038 0.000 0.747 196 N CB -0.657 37.862 38.487 0.054 0.000 0.895 196 N HN 0.403 nan 8.380 nan 0.000 0.543 197 W N 0.033 121.341 121.300 0.013 0.000 2.436 197 W HA 0.158 4.825 4.660 0.013 0.000 0.284 197 W C 1.369 177.914 176.519 0.043 0.000 1.225 197 W CA 0.856 58.214 57.345 0.020 0.000 1.271 197 W CB -0.318 29.141 29.460 -0.002 0.000 1.114 197 W HN 0.453 nan 8.180 nan 0.000 0.559 198 M N -3.219 116.561 119.600 0.300 0.000 3.196 198 M HA 0.244 4.732 4.480 0.013 0.000 0.279 198 M C -1.100 175.350 176.300 0.250 0.000 1.173 198 M CA -1.016 54.426 55.300 0.236 0.000 0.820 198 M CB 1.761 34.495 32.600 0.224 0.000 1.621 198 M HN -0.191 nan 8.290 nan 0.000 0.521 199 H N 1.687 120.823 119.070 0.109 0.000 2.975 199 H HA 0.418 4.982 4.556 0.013 0.000 0.303 199 H C -1.603 173.752 175.328 0.045 0.000 1.023 199 H CA 0.480 56.545 56.048 0.028 0.000 1.473 199 H CB 0.190 29.928 29.762 -0.040 0.000 1.498 199 H HN 0.507 nan 8.280 nan 0.000 0.549 200 Y N 3.407 123.464 120.300 -0.406 0.000 2.361 200 Y HA 0.338 4.896 4.550 0.013 0.000 0.332 200 Y C -0.083 175.617 175.900 -0.333 0.000 1.101 200 Y CA -1.424 56.518 58.100 -0.263 0.000 1.137 200 Y CB 0.488 38.847 38.460 -0.169 0.000 1.207 200 Y HN 0.757 nan 8.280 nan 0.000 0.463 201 N N 1.285 119.949 118.700 -0.060 0.000 2.495 201 N HA 0.149 4.897 4.740 0.013 0.000 0.294 201 N C 0.390 175.880 175.510 -0.034 0.000 1.276 201 N CA -0.472 52.526 53.050 -0.086 0.000 0.973 201 N CB 0.348 38.817 38.487 -0.030 0.000 1.143 201 N HN 0.803 nan 8.380 nan 0.000 0.589 202 Q N -1.444 118.277 119.800 -0.132 0.000 2.224 202 Q HA -0.083 4.265 4.340 0.013 0.000 0.203 202 Q C 1.029 176.929 176.000 -0.167 0.000 0.970 202 Q CA 1.708 57.320 55.803 -0.317 0.000 0.865 202 Q CB -0.510 27.828 28.738 -0.667 0.000 0.922 202 Q HN 0.891 nan 8.270 nan 0.000 0.445 203 T N -1.424 113.117 114.554 -0.022 0.000 3.163 203 T HA -0.009 4.349 4.350 0.013 0.000 0.260 203 T C 1.881 176.670 174.700 0.150 0.000 1.156 203 T CA 0.682 62.838 62.100 0.093 0.000 1.072 203 T CB -0.554 68.380 68.868 0.110 0.000 0.937 203 T HN 0.241 nan 8.240 nan 0.000 0.528 204 V N 0.085 120.071 119.914 0.120 0.000 2.392 204 V HA -0.181 3.947 4.120 0.013 0.000 0.249 204 V C 2.094 178.301 176.094 0.188 0.000 1.059 204 V CA 1.952 64.322 62.300 0.117 0.000 1.051 204 V CB -0.799 31.045 31.823 0.036 0.000 0.658 204 V HN 0.283 nan 8.190 nan 0.000 0.455 205 D N 0.502 121.023 120.400 0.201 0.000 2.178 205 D HA -0.036 4.612 4.640 0.013 0.000 0.202 205 D C 2.160 178.579 176.300 0.199 0.000 0.974 205 D CA 1.259 55.390 54.000 0.218 0.000 0.841 205 D CB -0.098 40.898 40.800 0.327 0.000 0.953 205 D HN 0.431 nan 8.370 nan 0.000 0.478 206 I N 0.187 120.890 120.570 0.221 0.000 2.439 206 I HA -0.180 3.998 4.170 0.013 0.000 0.251 206 I C 2.333 178.563 176.117 0.189 0.000 1.139 206 I CA 0.509 61.913 61.300 0.175 0.000 1.438 206 I CB -0.922 37.177 38.000 0.165 0.000 1.085 206 I HN 0.257 nan 8.210 nan 0.000 0.427 207 W N 2.311 123.661 121.300 0.084 0.000 2.335 207 W HA -0.252 4.415 4.660 0.013 0.000 0.311 207 W C 2.511 179.102 176.519 0.120 0.000 1.213 207 W CA 1.980 59.385 57.345 0.100 0.000 1.274 207 W CB -0.263 29.241 29.460 0.072 0.000 1.148 207 W HN 0.106 nan 8.180 nan 0.000 0.498 208 S N 0.793 116.685 115.700 0.321 0.000 2.370 208 S HA -0.203 4.275 4.470 0.013 0.000 0.226 208 S C 1.853 176.511 174.600 0.098 0.000 1.033 208 S CA 1.773 60.114 58.200 0.237 0.000 1.011 208 S CB -0.898 62.402 63.200 0.166 0.000 0.852 208 S HN 0.138 nan 8.310 nan 0.000 0.457 209 V N 1.898 121.840 119.914 0.046 0.000 2.287 209 V HA -0.194 3.934 4.120 0.013 0.000 0.248 209 V C 2.672 178.746 176.094 -0.033 0.000 1.053 209 V CA 2.006 64.305 62.300 -0.001 0.000 1.027 209 V CB -1.627 30.196 31.823 -0.000 0.000 0.646 209 V HN 0.598 nan 8.190 nan 0.000 0.447 210 G N -1.179 107.570 108.800 -0.084 0.000 2.446 210 G HA2 -0.296 3.672 3.960 0.013 0.000 0.217 210 G HA3 -0.296 3.672 3.960 0.013 0.000 0.217 210 G C 1.745 176.528 174.900 -0.194 0.000 1.168 210 G CA 1.393 46.387 45.100 -0.178 0.000 0.771 210 G HN 0.541 nan 8.290 nan 0.000 0.551 211 C N 0.202 119.404 119.300 -0.163 0.000 2.429 211 C HA 0.038 4.506 4.460 0.013 0.000 0.277 211 C C 2.854 177.888 174.990 0.073 0.000 1.262 211 C CA 0.546 59.525 59.018 -0.065 0.000 1.733 211 C CB -0.970 26.842 27.740 0.121 0.000 2.010 211 C HN 0.478 nan 8.230 nan 0.000 0.483 212 I N 0.264 120.910 120.570 0.126 0.000 2.202 212 I HA -0.254 3.924 4.170 0.013 0.000 0.242 212 I C 2.642 178.767 176.117 0.014 0.000 1.091 212 I CA 1.617 62.970 61.300 0.089 0.000 1.368 212 I CB -0.444 37.548 38.000 -0.013 0.000 1.058 212 I HN 0.363 nan 8.210 nan 0.000 0.410 213 M N 0.781 120.361 119.600 -0.032 0.000 2.117 213 M HA -0.230 4.258 4.480 0.013 0.000 0.262 213 M C 2.420 178.647 176.300 -0.121 0.000 1.065 213 M CA 2.238 57.502 55.300 -0.061 0.000 1.114 213 M CB -0.141 32.406 32.600 -0.088 0.000 1.361 213 M HN 0.256 nan 8.290 nan 0.000 0.408 214 A N 0.065 122.776 122.820 -0.182 0.000 1.883 214 A HA -0.268 4.060 4.320 0.013 0.000 0.217 214 A C 1.955 179.511 177.584 -0.046 0.000 1.186 214 A CA 2.186 54.107 52.037 -0.194 0.000 0.624 214 A CB -1.019 17.892 19.000 -0.149 0.000 0.822 214 A HN 0.740 nan 8.150 nan 0.000 0.444 215 E N -0.180 120.005 120.200 -0.025 0.000 2.110 215 E HA -0.150 4.208 4.350 0.013 0.000 0.193 215 E C 1.887 178.499 176.600 0.020 0.000 0.988 215 E CA 1.075 57.482 56.400 0.011 0.000 0.804 215 E CB -0.216 29.531 29.700 0.077 0.000 0.745 215 E HN 0.647 nan 8.360 nan 0.000 0.458 216 L N 0.411 121.645 121.223 0.017 0.000 2.141 216 L HA -0.153 4.195 4.340 0.013 0.000 0.209 216 L C 2.456 179.343 176.870 0.029 0.000 1.094 216 L CA 0.649 55.506 54.840 0.028 0.000 0.763 216 L CB -0.275 41.808 42.059 0.040 0.000 0.908 216 L HN 0.255 nan 8.230 nan 0.000 0.437 217 L N -0.594 120.634 121.223 0.007 0.000 2.179 217 L HA -0.108 4.240 4.340 0.013 0.000 0.208 217 L C 2.504 179.398 176.870 0.040 0.000 1.096 217 L CA 1.668 56.515 54.840 0.011 0.000 0.779 217 L CB -0.396 41.625 42.059 -0.063 0.000 0.922 217 L HN 0.438 nan 8.230 nan 0.000 0.443 218 T N -5.635 108.945 114.554 0.044 0.000 2.971 218 T HA 0.246 4.604 4.350 0.013 0.000 0.252 218 T C 1.466 176.173 174.700 0.012 0.000 1.022 218 T CA 0.507 62.631 62.100 0.041 0.000 0.980 218 T CB 0.894 69.791 68.868 0.048 0.000 1.044 218 T HN 0.336 nan 8.240 nan 0.000 0.501 219 G N 2.054 110.861 108.800 0.012 0.000 2.184 219 G HA2 -0.210 3.758 3.960 0.013 0.000 0.264 219 G HA3 -0.210 3.758 3.960 0.013 0.000 0.264 219 G C 0.035 174.932 174.900 -0.005 0.000 0.975 219 G CA -0.011 45.093 45.100 0.007 0.000 0.642 219 G HN 0.684 nan 8.290 nan 0.000 0.536 220 R N 0.196 120.681 120.500 -0.026 0.000 2.750 220 R HA 0.550 4.898 4.340 0.013 0.000 0.281 220 R C -0.049 176.186 176.300 -0.108 0.000 0.972 220 R CA -0.448 55.612 56.100 -0.067 0.000 0.912 220 R CB 0.696 30.940 30.300 -0.093 0.000 1.187 220 R HN 0.142 nan 8.270 nan 0.000 0.464 221 T N 2.693 117.142 114.554 -0.174 0.000 2.908 221 T HA -0.026 4.332 4.350 0.013 0.000 0.301 221 T C 1.591 176.072 174.700 -0.365 0.000 1.019 221 T CA -0.138 61.786 62.100 -0.294 0.000 1.152 221 T CB 0.504 69.019 68.868 -0.589 0.000 0.966 221 T HN 0.363 nan 8.240 nan 0.000 0.540 222 L N 2.741 123.714 121.223 -0.417 0.000 2.023 222 L HA 0.250 4.597 4.340 0.013 0.000 0.205 222 L C 0.543 176.962 176.870 -0.752 0.000 1.073 222 L CA 1.650 56.108 54.840 -0.637 0.000 0.745 222 L CB -0.183 41.382 42.059 -0.824 0.000 0.900 222 L HN 0.710 nan 8.230 nan 0.000 0.435 223 F N 1.149 120.923 119.950 -0.294 0.000 2.449 223 F HA 0.365 4.899 4.527 0.013 0.000 0.329 223 F C -1.974 173.520 175.800 -0.510 0.000 1.245 223 F CA -1.699 56.144 58.000 -0.261 0.000 1.193 223 F CB 0.437 39.389 39.000 -0.080 0.000 1.425 223 F HN 0.035 nan 8.300 nan 0.000 0.544 224 P HA 0.100 nan 4.420 nan 0.000 0.230 224 P C 0.575 177.667 177.300 -0.345 0.000 1.791 224 P CA 0.248 62.614 63.100 -1.223 0.000 1.020 224 P CB 0.200 31.306 31.700 -0.990 0.000 1.977 225 G N 1.342 110.117 108.800 -0.041 0.000 2.441 225 G HA2 0.172 4.140 3.960 0.013 0.000 0.243 225 G HA3 0.172 4.140 3.960 0.013 0.000 0.243 225 G C 1.180 176.345 174.900 0.443 0.000 1.281 225 G CA -0.139 45.092 45.100 0.219 0.000 0.854 225 G HN 0.342 nan 8.290 nan 0.000 0.560 226 T N -1.743 113.030 114.554 0.365 0.000 3.088 226 T HA 0.198 4.556 4.350 0.013 0.000 0.259 226 T C 0.448 175.302 174.700 0.257 0.000 1.122 226 T CA 0.858 63.190 62.100 0.387 0.000 1.095 226 T CB -0.299 68.696 68.868 0.211 0.000 0.930 226 T HN 0.784 nan 8.240 nan 0.000 0.508 227 D N -2.100 118.420 120.400 0.201 0.000 2.792 227 D HA 0.176 4.824 4.640 0.013 0.000 0.335 227 D C 0.465 176.850 176.300 0.141 0.000 1.353 227 D CA -0.907 53.195 54.000 0.170 0.000 0.839 227 D CB 0.039 40.936 40.800 0.162 0.000 1.396 227 D HN -0.051 nan 8.370 nan 0.000 0.479 228 H N -0.585 118.507 119.070 0.036 0.000 2.319 228 H HA -0.073 4.491 4.556 0.013 0.000 0.299 228 H C 1.544 176.888 175.328 0.026 0.000 1.092 228 H CA 1.466 57.520 56.048 0.010 0.000 1.302 228 H CB 0.096 29.842 29.762 -0.027 0.000 1.373 228 H HN 0.304 nan 8.280 nan 0.000 0.497 229 I N 0.891 121.562 120.570 0.168 0.000 2.202 229 I HA -0.200 3.978 4.170 0.013 0.000 0.242 229 I C 2.311 178.505 176.117 0.129 0.000 1.091 229 I CA 1.191 62.576 61.300 0.141 0.000 1.368 229 I CB -1.092 36.969 38.000 0.101 0.000 1.058 229 I HN 0.198 nan 8.210 nan 0.000 0.410 230 D N 0.660 121.129 120.400 0.115 0.000 2.123 230 D HA -0.274 4.374 4.640 0.013 0.000 0.196 230 D C 2.269 178.623 176.300 0.089 0.000 0.992 230 D CA 1.481 55.542 54.000 0.102 0.000 0.833 230 D CB 0.006 40.873 40.800 0.111 0.000 0.954 230 D HN 0.334 nan 8.370 nan 0.000 0.455 231 Q N -0.806 119.045 119.800 0.085 0.000 2.079 231 Q HA -0.144 4.204 4.340 0.013 0.000 0.200 231 Q C 2.190 178.175 176.000 -0.026 0.000 0.974 231 Q CA 1.003 56.834 55.803 0.047 0.000 0.840 231 Q CB -0.203 28.559 28.738 0.042 0.000 0.898 231 Q HN 0.376 nan 8.270 nan 0.000 0.430 232 L N 1.064 122.287 121.223 0.001 0.000 2.042 232 L HA -0.196 4.152 4.340 0.013 0.000 0.210 232 L C 1.889 178.767 176.870 0.013 0.000 1.076 232 L CA 1.928 56.766 54.840 -0.004 0.000 0.749 232 L CB -0.286 41.837 42.059 0.105 0.000 0.893 232 L HN 0.062 nan 8.230 nan 0.000 0.432 233 K N -0.723 119.710 120.400 0.055 0.000 2.057 233 K HA -0.140 4.188 4.320 0.013 0.000 0.207 233 K C 2.086 178.711 176.600 0.042 0.000 1.049 233 K CA 1.698 58.018 56.287 0.054 0.000 0.931 233 K CB -0.345 32.196 32.500 0.069 0.000 0.714 233 K HN 0.340 nan 8.250 nan 0.000 0.440 234 L N 0.798 122.047 121.223 0.045 0.000 2.012 234 L HA -0.226 4.122 4.340 0.013 0.000 0.210 234 L C 2.362 179.275 176.870 0.072 0.000 1.073 234 L CA 1.279 56.175 54.840 0.094 0.000 0.748 234 L CB -0.491 41.665 42.059 0.162 0.000 0.891 234 L HN 0.189 nan 8.230 nan 0.000 0.431 235 I N -0.275 120.175 120.570 -0.200 0.000 2.142 235 I HA -0.328 3.850 4.170 0.013 0.000 0.240 235 I C 2.391 178.494 176.117 -0.024 0.000 1.078 235 I CA 1.479 62.515 61.300 -0.440 0.000 1.343 235 I CB -0.257 37.419 38.000 -0.540 0.000 1.046 235 I HN 0.214 nan 8.210 nan 0.000 0.405 236 L N 0.002 121.234 121.223 0.015 0.000 2.201 236 L HA -0.147 4.201 4.340 0.013 0.000 0.212 236 L C 2.701 179.624 176.870 0.089 0.000 1.105 236 L CA 0.870 55.754 54.840 0.074 0.000 0.775 236 L CB -0.623 41.471 42.059 0.058 0.000 0.913 236 L HN 0.234 nan 8.230 nan 0.000 0.440 237 R N 0.495 121.042 120.500 0.078 0.000 2.105 237 R HA -0.218 4.130 4.340 0.013 0.000 0.239 237 R C 2.276 178.636 176.300 0.101 0.000 1.135 237 R CA 1.581 57.726 56.100 0.075 0.000 0.967 237 R CB -0.119 30.217 30.300 0.059 0.000 0.861 237 R HN 0.231 nan 8.270 nan 0.000 0.442 238 L N 0.170 121.484 121.223 0.151 0.000 2.034 238 L HA -0.067 4.281 4.340 0.013 0.000 0.203 238 L C 2.059 179.095 176.870 0.276 0.000 1.074 238 L CA 1.517 56.458 54.840 0.169 0.000 0.748 238 L CB -0.148 42.041 42.059 0.217 0.000 0.905 238 L HN 0.126 nan 8.230 nan 0.000 0.439 239 V N -2.063 118.040 119.914 0.315 0.000 3.608 239 V HA 0.527 4.655 4.120 0.013 0.000 0.269 239 V C 0.959 177.191 176.094 0.229 0.000 1.245 239 V CA 0.139 62.651 62.300 0.354 0.000 1.138 239 V CB -1.352 30.722 31.823 0.417 0.000 0.841 239 V HN 0.681 nan 8.190 nan 0.000 0.451 240 G N 1.038 109.941 108.800 0.172 0.000 2.712 240 G HA2 -0.063 3.905 3.960 0.013 0.000 0.686 240 G HA3 -0.063 3.905 3.960 0.013 0.000 0.686 240 G C -0.239 174.717 174.900 0.094 0.000 1.321 240 G CA -0.325 44.844 45.100 0.115 0.000 0.813 240 G HN 1.310 nan 8.290 nan 0.000 0.599 241 T N 0.615 115.203 114.554 0.055 0.000 2.898 241 T HA 0.593 4.951 4.350 0.013 0.000 0.301 241 T C -1.647 173.064 174.700 0.019 0.000 1.049 241 T CA -0.442 61.674 62.100 0.027 0.000 1.095 241 T CB 1.301 70.165 68.868 -0.007 0.000 0.976 241 T HN 0.688 nan 8.240 nan 0.000 0.539 242 P HA 0.293 nan 4.420 nan 0.000 0.271 242 P C 0.567 177.842 177.300 -0.041 0.000 1.218 242 P CA -0.228 62.853 63.100 -0.031 0.000 0.780 242 P CB 0.287 31.916 31.700 -0.119 0.000 0.901 243 G N 0.624 109.409 108.800 -0.025 0.000 2.588 243 G HA2 0.359 4.327 3.960 0.013 0.000 0.281 243 G HA3 0.359 4.327 3.960 0.013 0.000 0.281 243 G C 1.128 176.001 174.900 -0.045 0.000 1.236 243 G CA -0.045 45.039 45.100 -0.026 0.000 0.969 243 G HN 0.476 nan 8.290 nan 0.000 0.504 244 A N -1.029 121.768 122.820 -0.037 0.000 1.933 244 A HA -0.050 4.278 4.320 0.013 0.000 0.218 244 A C 2.045 179.603 177.584 -0.042 0.000 1.175 244 A CA 2.095 54.106 52.037 -0.043 0.000 0.628 244 A CB -0.538 18.444 19.000 -0.031 0.000 0.814 244 A HN 0.779 nan 8.150 nan 0.000 0.444 245 E N -0.632 119.551 120.200 -0.028 0.000 2.051 245 E HA -0.212 4.146 4.350 0.013 0.000 0.192 245 E C 1.915 178.499 176.600 -0.028 0.000 0.991 245 E CA 1.457 57.845 56.400 -0.020 0.000 0.799 245 E CB -0.194 29.503 29.700 -0.005 0.000 0.748 245 E HN 0.464 nan 8.360 nan 0.000 0.449 246 L N 0.941 122.143 121.223 -0.035 0.000 2.093 246 L HA -0.119 4.229 4.340 0.013 0.000 0.208 246 L C 2.131 178.930 176.870 -0.119 0.000 1.085 246 L CA 1.372 56.179 54.840 -0.054 0.000 0.755 246 L CB -0.443 41.590 42.059 -0.043 0.000 0.904 246 L HN 0.222 nan 8.230 nan 0.000 0.435 247 L N -0.470 120.671 121.223 -0.138 0.000 2.013 247 L HA -0.297 4.051 4.340 0.013 0.000 0.212 247 L C 2.646 179.437 176.870 -0.132 0.000 1.073 247 L CA 1.718 56.453 54.840 -0.175 0.000 0.753 247 L CB -0.592 41.382 42.059 -0.141 0.000 0.890 247 L HN 0.279 nan 8.230 nan 0.000 0.432 248 K N 0.046 120.396 120.400 -0.083 0.000 2.103 248 K HA -0.210 4.118 4.320 0.013 0.000 0.207 248 K C 2.003 178.575 176.600 -0.046 0.000 1.048 248 K CA 1.407 57.661 56.287 -0.055 0.000 0.930 248 K CB -0.101 32.378 32.500 -0.035 0.000 0.716 248 K HN 0.356 nan 8.250 nan 0.000 0.444 249 K N 0.573 120.946 120.400 -0.044 0.000 2.365 249 K HA 0.024 4.352 4.320 0.013 0.000 0.199 249 K C 0.644 177.235 176.600 -0.015 0.000 1.045 249 K CA 0.390 56.669 56.287 -0.014 0.000 0.962 249 K CB 0.034 32.540 32.500 0.011 0.000 0.759 249 K HN 0.127 nan 8.250 nan 0.000 0.469 250 I N 2.917 123.434 120.570 -0.088 0.000 2.453 250 I HA -0.095 4.083 4.170 0.013 0.000 0.300 250 I C 1.479 177.571 176.117 -0.042 0.000 1.159 250 I CA -0.164 61.069 61.300 -0.111 0.000 1.379 250 I CB 0.459 38.238 38.000 -0.367 0.000 1.460 250 I HN 0.156 nan 8.210 nan 0.000 0.601 251 S N 2.379 118.096 115.700 0.027 0.000 2.423 251 S HA -0.121 4.357 4.470 0.013 0.000 0.231 251 S C 1.231 175.852 174.600 0.035 0.000 1.014 251 S CA 0.202 58.422 58.200 0.033 0.000 0.965 251 S CB -0.072 63.163 63.200 0.059 0.000 0.785 251 S HN 0.594 nan 8.310 nan 0.000 0.495 252 S N 1.544 117.277 115.700 0.055 0.000 2.429 252 S HA 0.160 4.638 4.470 0.013 0.000 0.292 252 S C 0.933 175.546 174.600 0.021 0.000 1.183 252 S CA -0.474 57.761 58.200 0.058 0.000 1.088 252 S CB 0.437 63.703 63.200 0.111 0.000 1.018 252 S HN 0.579 nan 8.310 nan 0.000 0.511 253 E N 3.748 123.957 120.200 0.015 0.000 2.118 253 E HA -0.138 4.220 4.350 0.013 0.000 0.195 253 E C 1.916 178.523 176.600 0.012 0.000 0.992 253 E CA 1.388 57.789 56.400 0.002 0.000 0.804 253 E CB -0.219 29.483 29.700 0.004 0.000 0.741 253 E HN 0.741 nan 8.360 nan 0.000 0.458 254 S N -0.464 115.254 115.700 0.031 0.000 2.356 254 S HA -0.151 4.326 4.470 0.013 0.000 0.223 254 S C 2.000 176.647 174.600 0.078 0.000 1.032 254 S CA 1.277 59.505 58.200 0.047 0.000 1.005 254 S CB -0.278 62.948 63.200 0.043 0.000 0.867 254 S HN 0.436 nan 8.310 nan 0.000 0.449 255 A N 1.763 124.638 122.820 0.091 0.000 1.902 255 A HA -0.075 4.253 4.320 0.013 0.000 0.217 255 A C 2.201 179.793 177.584 0.015 0.000 1.181 255 A CA 1.699 53.821 52.037 0.142 0.000 0.623 255 A CB -0.767 18.382 19.000 0.249 0.000 0.818 255 A HN 0.630 nan 8.150 nan 0.000 0.443 256 R N 0.039 120.487 120.500 -0.086 0.000 2.073 256 R HA -0.172 4.176 4.340 0.013 0.000 0.234 256 R C 2.227 178.474 176.300 -0.088 0.000 1.134 256 R CA 1.723 57.726 56.100 -0.161 0.000 0.952 256 R CB -0.480 29.734 30.300 -0.144 0.000 0.850 256 R HN 0.722 nan 8.270 nan 0.000 0.433 257 N N -0.397 118.292 118.700 -0.019 0.000 2.104 257 N HA -0.257 4.491 4.740 0.013 0.000 0.190 257 N C 1.805 177.339 175.510 0.041 0.000 1.024 257 N CA 1.510 54.563 53.050 0.007 0.000 0.853 257 N CB -0.202 38.303 38.487 0.029 0.000 1.008 257 N HN 0.306 nan 8.380 nan 0.000 0.424 258 Y N 1.644 121.932 120.300 -0.021 0.000 2.181 258 Y HA -0.114 4.444 4.550 0.013 0.000 0.288 258 Y C 2.280 178.175 175.900 -0.008 0.000 1.146 258 Y CA 1.079 59.179 58.100 0.000 0.000 1.164 258 Y CB -0.392 38.086 38.460 0.030 0.000 0.982 258 Y HN 0.037 nan 8.280 nan 0.000 0.515 259 I N 0.859 121.306 120.570 -0.205 0.000 2.163 259 I HA -0.340 3.838 4.170 0.013 0.000 0.243 259 I C 2.252 178.209 176.117 -0.267 0.000 1.085 259 I CA 1.610 62.734 61.300 -0.293 0.000 1.347 259 I CB -1.523 36.316 38.000 -0.269 0.000 1.044 259 I HN 0.424 nan 8.210 nan 0.000 0.408 260 Q N 0.191 119.877 119.800 -0.190 0.000 2.291 260 Q HA -0.149 4.199 4.340 0.013 0.000 0.206 260 Q C 2.223 178.144 176.000 -0.133 0.000 0.976 260 Q CA 1.715 57.435 55.803 -0.139 0.000 0.875 260 Q CB -0.218 28.461 28.738 -0.099 0.000 0.927 260 Q HN 0.629 nan 8.270 nan 0.000 0.450 261 S N 0.031 115.631 115.700 -0.166 0.000 2.481 261 S HA -0.024 4.454 4.470 0.013 0.000 0.231 261 S C 0.920 175.431 174.600 -0.148 0.000 0.996 261 S CA 0.043 58.166 58.200 -0.130 0.000 0.942 261 S CB -0.229 62.916 63.200 -0.092 0.000 0.768 261 S HN 0.171 nan 8.310 nan 0.000 0.520 262 L N 2.607 123.700 121.223 -0.216 0.000 2.397 262 L HA 0.265 4.613 4.340 0.013 0.000 0.271 262 L C 0.313 177.127 176.870 -0.093 0.000 1.148 262 L CA -0.559 54.181 54.840 -0.168 0.000 0.825 262 L CB 0.543 42.475 42.059 -0.212 0.000 1.117 262 L HN 0.060 nan 8.230 nan 0.000 0.456 263 T N 2.841 117.361 114.554 -0.057 0.000 2.902 263 T HA 0.015 4.373 4.350 0.013 0.000 0.301 263 T C 0.163 174.846 174.700 -0.029 0.000 1.012 263 T CA -0.281 61.798 62.100 -0.034 0.000 1.151 263 T CB 0.139 68.996 68.868 -0.018 0.000 0.946 263 T HN 0.466 nan 8.240 nan 0.000 0.542 264 Q N 2.794 122.580 119.800 -0.024 0.000 2.337 264 Q HA 0.358 4.706 4.340 0.013 0.000 0.270 264 Q C -0.292 175.708 176.000 -0.001 0.000 1.002 264 Q CA 0.378 56.171 55.803 -0.016 0.000 0.888 264 Q CB 0.567 29.296 28.738 -0.015 0.000 1.222 264 Q HN 0.581 nan 8.270 nan 0.000 0.400 265 M N 3.471 123.077 119.600 0.010 0.000 2.457 265 M HA 0.437 4.925 4.480 0.013 0.000 0.300 265 M C -2.419 173.903 176.300 0.037 0.000 1.141 265 M CA -2.150 53.164 55.300 0.024 0.000 0.901 265 M CB 2.477 35.095 32.600 0.031 0.000 1.687 265 M HN 0.391 nan 8.290 nan 0.000 0.449 266 P HA 0.171 nan 4.420 nan 0.000 0.277 266 P C -1.250 176.098 177.300 0.080 0.000 1.240 266 P CA -0.503 62.628 63.100 0.052 0.000 0.798 266 P CB 0.768 32.494 31.700 0.043 0.000 0.979 267 K N 2.580 123.038 120.400 0.098 0.000 2.511 267 K HA 0.050 4.378 4.320 0.013 0.000 0.280 267 K C 0.358 177.050 176.600 0.154 0.000 1.008 267 K CA 0.143 56.520 56.287 0.151 0.000 1.050 267 K CB 0.008 32.590 32.500 0.138 0.000 0.889 267 K HN 0.414 nan 8.250 nan 0.000 0.484 268 M N 2.683 122.403 119.600 0.200 0.000 2.163 268 M HA 0.022 4.510 4.480 0.013 0.000 0.305 268 M C 0.656 177.109 176.300 0.256 0.000 1.166 268 M CA -0.314 55.086 55.300 0.166 0.000 1.132 268 M CB 0.438 33.094 32.600 0.093 0.000 1.413 268 M HN 0.586 nan 8.290 nan 0.000 0.478 269 N N 0.886 119.691 118.700 0.176 0.000 2.401 269 N HA 0.054 4.802 4.740 0.013 0.000 0.255 269 N C 0.012 175.690 175.510 0.279 0.000 1.110 269 N CA 0.178 53.349 53.050 0.202 0.000 0.949 269 N CB 0.403 38.954 38.487 0.106 0.000 1.110 269 N HN 0.431 nan 8.380 nan 0.000 0.490 270 F N 2.408 122.398 119.950 0.066 0.000 2.234 270 F HA -0.034 4.501 4.527 0.013 0.000 0.299 270 F C 2.265 178.159 175.800 0.157 0.000 1.087 270 F CA 0.783 58.870 58.000 0.145 0.000 1.340 270 F CB -0.738 38.382 39.000 0.200 0.000 1.031 270 F HN 0.661 nan 8.300 nan 0.000 0.500 271 A N -0.152 122.829 122.820 0.268 0.000 2.015 271 A HA -0.199 4.129 4.320 0.013 0.000 0.219 271 A C 1.929 179.564 177.584 0.085 0.000 1.163 271 A CA 1.827 53.961 52.037 0.161 0.000 0.646 271 A CB -0.959 18.107 19.000 0.110 0.000 0.806 271 A HN 0.496 nan 8.150 nan 0.000 0.448 272 N N -0.904 117.826 118.700 0.050 0.000 2.422 272 N HA 0.049 4.797 4.740 0.013 0.000 0.181 272 N C 1.156 176.603 175.510 -0.106 0.000 1.080 272 N CA 0.566 53.608 53.050 -0.015 0.000 0.893 272 N CB 0.296 38.779 38.487 -0.006 0.000 0.973 272 N HN 0.287 nan 8.380 nan 0.000 0.456 273 V N -0.223 119.575 119.914 -0.192 0.000 2.575 273 V HA 0.037 4.165 4.120 0.013 0.000 0.242 273 V C 0.091 175.793 176.094 -0.653 0.000 1.045 273 V CA 1.053 63.047 62.300 -0.510 0.000 1.065 273 V CB -0.079 31.259 31.823 -0.809 0.000 0.717 273 V HN 0.145 nan 8.190 nan 0.000 0.467 274 F N 0.611 120.502 119.950 -0.099 0.000 2.550 274 F HA 0.492 5.027 4.527 0.014 0.000 0.312 274 F C 0.275 176.048 175.800 -0.045 0.000 1.256 274 F CA -0.502 57.447 58.000 -0.086 0.000 1.182 274 F CB -0.208 38.738 39.000 -0.090 0.000 1.383 274 F HN -0.045 nan 8.300 nan 0.000 0.541 275 I N 1.419 122.019 120.570 0.048 0.000 2.683 275 I HA 0.144 4.322 4.170 0.013 0.000 0.286 275 I C 1.441 177.589 176.117 0.053 0.000 1.175 275 I CA 0.941 62.264 61.300 0.038 0.000 1.429 275 I CB 0.134 38.134 38.000 -0.000 0.000 1.371 275 I HN 0.757 nan 8.210 nan 0.000 0.569 276 G N 4.037 112.867 108.800 0.050 0.000 2.225 276 G HA2 -0.245 3.722 3.960 0.013 0.000 0.254 276 G HA3 -0.245 3.722 3.960 0.013 0.000 0.254 276 G C 0.435 175.366 174.900 0.052 0.000 0.988 276 G CA -0.013 45.114 45.100 0.044 0.000 0.625 276 G HN 1.020 nan 8.290 nan 0.000 0.527 277 A N 0.139 122.998 122.820 0.066 0.000 2.407 277 A HA 0.546 4.874 4.320 0.013 0.000 0.248 277 A C 0.743 178.347 177.584 0.032 0.000 1.082 277 A CA 0.439 52.503 52.037 0.045 0.000 0.785 277 A CB 0.225 19.243 19.000 0.031 0.000 1.020 277 A HN 0.878 nan 8.150 nan 0.000 0.489 278 N N 2.000 120.721 118.700 0.035 0.000 2.301 278 N HA -0.011 4.737 4.740 0.013 0.000 0.267 278 N C -1.757 173.757 175.510 0.007 0.000 1.304 278 N CA -1.180 51.902 53.050 0.052 0.000 0.851 278 N CB 0.661 39.235 38.487 0.145 0.000 1.070 278 N HN 0.215 nan 8.380 nan 0.000 0.483 279 P HA -0.114 nan 4.420 nan 0.000 0.219 279 P C 1.394 178.698 177.300 0.008 0.000 1.146 279 P CA 1.023 64.135 63.100 0.020 0.000 0.808 279 P CB 0.267 31.986 31.700 0.031 0.000 0.779 280 L N -1.392 119.852 121.223 0.035 0.000 2.109 280 L HA -0.095 4.253 4.340 0.013 0.000 0.207 280 L C 2.462 179.237 176.870 -0.157 0.000 1.086 280 L CA 1.317 56.209 54.840 0.087 0.000 0.760 280 L CB -1.087 41.105 42.059 0.223 0.000 0.910 280 L HN -0.039 nan 8.230 nan 0.000 0.437 281 A N -0.110 122.442 122.820 -0.446 0.000 1.902 281 A HA -0.144 4.184 4.320 0.013 0.000 0.217 281 A C 2.331 179.611 177.584 -0.505 0.000 1.181 281 A CA 1.689 53.185 52.037 -0.902 0.000 0.623 281 A CB -0.794 17.724 19.000 -0.804 0.000 0.818 281 A HN 0.175 nan 8.150 nan 0.000 0.443 282 V N 0.568 120.321 119.914 -0.270 0.000 2.287 282 V HA -0.289 3.839 4.120 0.013 0.000 0.248 282 V C 2.350 178.388 176.094 -0.092 0.000 1.053 282 V CA 2.562 64.792 62.300 -0.117 0.000 1.027 282 V CB -0.891 30.950 31.823 0.030 0.000 0.646 282 V HN 0.739 nan 8.190 nan 0.000 0.447 283 D N -0.183 120.167 120.400 -0.082 0.000 2.092 283 D HA -0.209 4.439 4.640 0.013 0.000 0.193 283 D C 1.985 178.207 176.300 -0.129 0.000 0.994 283 D CA 1.531 55.509 54.000 -0.038 0.000 0.828 283 D CB -0.195 40.668 40.800 0.106 0.000 0.963 283 D HN 0.258 nan 8.370 nan 0.000 0.450 284 L N 0.195 121.210 121.223 -0.347 0.000 2.042 284 L HA -0.081 4.267 4.340 0.013 0.000 0.210 284 L C 2.205 178.897 176.870 -0.297 0.000 1.076 284 L CA 1.466 55.972 54.840 -0.556 0.000 0.749 284 L CB -0.593 40.959 42.059 -0.845 0.000 0.893 284 L HN 0.223 nan 8.230 nan 0.000 0.432 285 L N -0.671 120.391 121.223 -0.269 0.000 2.042 285 L HA -0.255 4.093 4.340 0.013 0.000 0.210 285 L C 2.520 179.379 176.870 -0.020 0.000 1.076 285 L CA 1.664 56.418 54.840 -0.142 0.000 0.749 285 L CB -0.593 41.354 42.059 -0.187 0.000 0.893 285 L HN 0.375 nan 8.230 nan 0.000 0.432 286 E N -0.105 119.992 120.200 -0.172 0.000 2.204 286 E HA -0.224 4.134 4.350 0.013 0.000 0.195 286 E C 2.003 178.481 176.600 -0.203 0.000 0.990 286 E CA 0.974 57.100 56.400 -0.457 0.000 0.821 286 E CB 0.025 29.393 29.700 -0.554 0.000 0.750 286 E HN 0.496 nan 8.360 nan 0.000 0.477 287 K N -0.242 120.089 120.400 -0.114 0.000 2.314 287 K HA 0.098 4.426 4.320 0.013 0.000 0.198 287 K C 1.972 178.577 176.600 0.008 0.000 1.045 287 K CA 0.501 56.766 56.287 -0.037 0.000 0.988 287 K CB 0.190 32.681 32.500 -0.014 0.000 0.783 287 K HN 0.115 nan 8.250 nan 0.000 0.484 288 M N 0.422 120.013 119.600 -0.015 0.000 2.325 288 M HA 0.028 4.516 4.480 0.013 0.000 0.265 288 M C 0.870 177.196 176.300 0.044 0.000 1.094 288 M CA 0.986 56.295 55.300 0.015 0.000 1.161 288 M CB 0.152 32.727 32.600 -0.043 0.000 1.358 288 M HN -0.017 nan 8.290 nan 0.000 0.446 289 L N 1.733 122.953 121.223 -0.005 0.000 2.727 289 L HA 0.210 4.558 4.340 0.013 0.000 0.237 289 L C -0.713 176.334 176.870 0.295 0.000 1.370 289 L CA -0.591 54.210 54.840 -0.066 0.000 1.248 289 L CB -0.533 41.467 42.059 -0.098 0.000 1.556 289 L HN -0.052 nan 8.230 nan 0.000 0.420 290 V N 0.806 120.947 119.914 0.379 0.000 2.427 290 V HA 0.098 4.226 4.120 0.013 0.000 0.286 290 V C 1.020 177.373 176.094 0.432 0.000 1.034 290 V CA -0.507 61.995 62.300 0.336 0.000 0.893 290 V CB 2.411 34.350 31.823 0.194 0.000 0.982 290 V HN 0.356 nan 8.190 nan 0.000 0.452 291 L N 2.665 124.090 121.223 0.337 0.000 2.017 291 L HA 0.018 4.366 4.340 0.013 0.000 0.208 291 L C 1.272 178.260 176.870 0.197 0.000 1.073 291 L CA 1.673 56.657 54.840 0.240 0.000 0.745 291 L CB -0.381 41.811 42.059 0.221 0.000 0.894 291 L HN 0.758 nan 8.230 nan 0.000 0.432 292 D N -1.282 119.222 120.400 0.173 0.000 2.346 292 D HA -0.002 4.646 4.640 0.013 0.000 0.260 292 D C 1.401 177.785 176.300 0.140 0.000 1.252 292 D CA 0.679 54.764 54.000 0.141 0.000 0.895 292 D CB 1.161 42.021 40.800 0.100 0.000 1.097 292 D HN 0.328 nan 8.370 nan 0.000 0.489 293 S N 2.662 118.442 115.700 0.134 0.000 2.419 293 S HA -0.172 4.306 4.470 0.013 0.000 0.233 293 S C 1.227 175.889 174.600 0.102 0.000 1.016 293 S CA 0.592 58.864 58.200 0.121 0.000 0.974 293 S CB 0.106 63.369 63.200 0.104 0.000 0.786 293 S HN 0.430 nan 8.310 nan 0.000 0.492 294 D N 1.873 122.328 120.400 0.091 0.000 2.264 294 D HA 0.015 4.663 4.640 0.013 0.000 0.208 294 D C 1.604 177.948 176.300 0.072 0.000 0.966 294 D CA 0.991 55.035 54.000 0.073 0.000 0.864 294 D CB -0.062 40.776 40.800 0.063 0.000 0.933 294 D HN 0.587 nan 8.370 nan 0.000 0.499 295 K N -0.169 120.281 120.400 0.083 0.000 2.355 295 K HA 0.135 4.463 4.320 0.013 0.000 0.198 295 K C 0.835 177.488 176.600 0.089 0.000 1.039 295 K CA -0.364 55.969 56.287 0.077 0.000 1.075 295 K CB 1.056 33.599 32.500 0.072 0.000 0.870 295 K HN -0.104 nan 8.250 nan 0.000 0.540 296 R N 1.904 122.471 120.500 0.111 0.000 2.623 296 R HA 0.121 4.469 4.340 0.013 0.000 0.271 296 R C 0.005 176.365 176.300 0.101 0.000 1.043 296 R CA -0.071 56.105 56.100 0.126 0.000 1.083 296 R CB 0.340 30.739 30.300 0.166 0.000 0.974 296 R HN 0.086 nan 8.270 nan 0.000 0.436 297 I N 2.891 123.517 120.570 0.092 0.000 2.752 297 I HA -0.074 4.104 4.170 0.013 0.000 0.287 297 I C 0.622 176.795 176.117 0.094 0.000 1.188 297 I CA 0.592 61.943 61.300 0.085 0.000 1.427 297 I CB 0.798 38.843 38.000 0.076 0.000 1.365 297 I HN 0.773 nan 8.210 nan 0.000 0.585 298 T N 3.636 118.244 114.554 0.090 0.000 2.881 298 T HA 0.492 4.850 4.350 0.013 0.000 0.278 298 T C 1.024 175.779 174.700 0.092 0.000 0.982 298 T CA -0.190 61.970 62.100 0.100 0.000 0.989 298 T CB 1.625 70.546 68.868 0.089 0.000 1.058 298 T HN 0.699 nan 8.240 nan 0.000 0.529 299 A N 1.067 123.949 122.820 0.102 0.000 1.877 299 A HA 0.172 4.500 4.320 0.013 0.000 0.216 299 A C 2.666 180.256 177.584 0.011 0.000 1.186 299 A CA 1.985 54.038 52.037 0.028 0.000 0.620 299 A CB -1.625 17.359 19.000 -0.026 0.000 0.822 299 A HN 1.285 nan 8.150 nan 0.000 0.443 300 A N -0.723 122.121 122.820 0.040 0.000 1.883 300 A HA -0.251 4.077 4.320 0.013 0.000 0.217 300 A C 2.132 179.750 177.584 0.057 0.000 1.186 300 A CA 1.871 53.937 52.037 0.048 0.000 0.624 300 A CB -0.655 18.383 19.000 0.062 0.000 0.822 300 A HN 0.655 nan 8.150 nan 0.000 0.444 301 Q N -0.720 119.121 119.800 0.068 0.000 2.084 301 Q HA -0.046 4.302 4.340 0.013 0.000 0.202 301 Q C 2.385 178.447 176.000 0.103 0.000 0.978 301 Q CA 1.411 57.261 55.803 0.080 0.000 0.844 301 Q CB -0.401 28.388 28.738 0.084 0.000 0.898 301 Q HN 0.687 nan 8.270 nan 0.000 0.426 302 A N 0.725 123.607 122.820 0.104 0.000 1.933 302 A HA -0.146 4.182 4.320 0.013 0.000 0.218 302 A C 2.017 179.728 177.584 0.212 0.000 1.175 302 A CA 1.024 53.163 52.037 0.169 0.000 0.628 302 A CB -0.617 18.456 19.000 0.122 0.000 0.814 302 A HN 0.309 nan 8.150 nan 0.000 0.444 303 L N -1.012 120.232 121.223 0.035 0.000 2.191 303 L HA -0.160 4.188 4.340 0.013 0.000 0.212 303 L C 2.725 179.473 176.870 -0.204 0.000 1.103 303 L CA 0.905 55.721 54.840 -0.039 0.000 0.769 303 L CB -0.294 41.754 42.059 -0.019 0.000 0.908 303 L HN 0.438 nan 8.230 nan 0.000 0.438 304 A N -2.340 120.358 122.820 -0.203 0.000 2.218 304 A HA -0.053 4.275 4.320 0.013 0.000 0.209 304 A C 0.993 178.566 177.584 -0.017 0.000 1.168 304 A CA -0.105 51.734 52.037 -0.331 0.000 0.804 304 A CB -0.563 18.378 19.000 -0.099 0.000 0.834 304 A HN 0.309 nan 8.150 nan 0.000 0.482 305 H N 0.029 119.151 119.070 0.087 0.000 2.897 305 H HA 0.246 4.809 4.556 0.013 0.000 0.347 305 H C 1.484 176.888 175.328 0.125 0.000 1.068 305 H CA 0.483 56.609 56.048 0.130 0.000 1.426 305 H CB 1.097 30.974 29.762 0.191 0.000 1.410 305 H HN 0.181 nan 8.280 nan 0.000 0.597 306 A N 5.054 127.731 122.820 -0.238 0.000 2.084 306 A HA -0.264 4.064 4.320 0.013 0.000 0.221 306 A C 1.970 179.601 177.584 0.078 0.000 1.161 306 A CA 1.378 53.367 52.037 -0.079 0.000 0.653 306 A CB -0.869 18.025 19.000 -0.177 0.000 0.802 306 A HN 0.853 nan 8.150 nan 0.000 0.457 307 Y N -0.617 119.735 120.300 0.086 0.000 2.333 307 Y HA -0.122 4.436 4.550 0.013 0.000 0.290 307 Y C 0.824 176.524 175.900 -0.334 0.000 1.144 307 Y CA 1.123 59.106 58.100 -0.195 0.000 1.228 307 Y CB -0.281 37.907 38.460 -0.452 0.000 0.985 307 Y HN 0.321 nan 8.280 nan 0.000 0.542 308 F N -1.102 118.943 119.950 0.158 0.000 2.750 308 F HA 0.389 4.924 4.527 0.014 0.000 0.297 308 F C 1.812 177.652 175.800 0.067 0.000 1.138 308 F CA 0.130 58.191 58.000 0.101 0.000 1.346 308 F CB -0.401 38.758 39.000 0.265 0.000 0.965 308 F HN 0.036 nan 8.300 nan 0.000 0.514 309 A N 0.730 123.618 122.820 0.112 0.000 1.940 309 A HA -0.262 4.066 4.320 0.013 0.000 0.219 309 A C 2.263 179.834 177.584 -0.021 0.000 1.176 309 A CA 2.005 54.084 52.037 0.070 0.000 0.631 309 A CB -0.561 18.446 19.000 0.013 0.000 0.814 309 A HN 0.620 nan 8.150 nan 0.000 0.446 310 Q N -2.786 116.918 119.800 -0.160 0.000 2.451 310 Q HA 0.017 4.365 4.340 0.013 0.000 0.206 310 Q C 1.129 176.787 176.000 -0.569 0.000 0.947 310 Q CA 1.205 56.781 55.803 -0.379 0.000 0.937 310 Q CB -0.304 28.120 28.738 -0.522 0.000 1.025 310 Q HN 0.756 nan 8.270 nan 0.000 0.511 311 Y N -0.724 119.478 120.300 -0.165 0.000 2.526 311 Y HA 0.176 4.734 4.550 0.012 0.000 0.265 311 Y C 0.794 176.447 175.900 -0.413 0.000 1.092 311 Y CA -0.626 57.228 58.100 -0.410 0.000 1.277 311 Y CB 0.356 38.343 38.460 -0.788 0.000 1.228 311 Y HN 0.234 nan 8.280 nan 0.000 0.507 312 H N 1.930 120.941 119.070 -0.098 0.000 3.004 312 H HA 0.011 4.576 4.556 0.014 0.000 0.316 312 H C -1.033 174.354 175.328 0.098 0.000 1.014 312 H CA 0.598 56.716 56.048 0.117 0.000 1.454 312 H CB 0.530 30.418 29.762 0.210 0.000 1.472 312 H HN 0.164 nan 8.280 nan 0.000 0.571 313 D N 6.949 127.248 120.400 -0.168 0.000 2.402 313 D HA 0.204 4.852 4.640 0.013 0.000 0.252 313 D C -2.064 174.095 176.300 -0.235 0.000 1.294 313 D CA -2.234 51.627 54.000 -0.232 0.000 0.948 313 D CB 1.838 42.612 40.800 -0.042 0.000 1.202 313 D HN 0.288 nan 8.370 nan 0.000 0.561 314 P HA -0.040 nan 4.420 nan 0.000 0.221 314 P C 0.397 177.690 177.300 -0.011 0.000 1.145 314 P CA 0.808 63.839 63.100 -0.116 0.000 0.795 314 P CB 0.411 32.069 31.700 -0.071 0.000 0.775 315 D N -1.566 118.819 120.400 -0.025 0.000 2.340 315 D HA -0.026 4.621 4.640 0.013 0.000 0.220 315 D C 0.356 176.668 176.300 0.020 0.000 1.039 315 D CA 0.772 54.775 54.000 0.005 0.000 0.866 315 D CB -0.056 40.742 40.800 -0.003 0.000 0.913 315 D HN 0.159 nan 8.370 nan 0.000 0.523 316 D N 0.488 120.906 120.400 0.030 0.000 2.804 316 D HA 0.086 4.734 4.640 0.013 0.000 0.308 316 D C -0.721 175.629 176.300 0.084 0.000 1.371 316 D CA -0.118 53.910 54.000 0.047 0.000 0.823 316 D CB 0.095 40.923 40.800 0.046 0.000 1.126 316 D HN -0.100 nan 8.370 nan 0.000 0.467 317 E N 1.399 121.657 120.200 0.097 0.000 3.386 317 E HA 0.233 4.591 4.350 0.013 0.000 0.236 317 E C -2.406 174.282 176.600 0.146 0.000 1.227 317 E CA -1.524 54.952 56.400 0.127 0.000 0.970 317 E CB 1.516 31.299 29.700 0.138 0.000 1.343 317 E HN 0.212 nan 8.360 nan 0.000 0.397 318 P HA 0.080 nan 4.420 nan 0.000 0.274 318 P C -0.010 177.464 177.300 0.290 0.000 1.237 318 P CA -0.420 62.802 63.100 0.204 0.000 0.793 318 P CB 1.023 32.836 31.700 0.189 0.000 0.977 319 V N -2.044 117.990 119.914 0.200 0.000 3.096 319 V HA 0.849 4.977 4.120 0.013 0.000 0.319 319 V C 0.130 176.236 176.094 0.021 0.000 1.082 319 V CA -1.286 61.070 62.300 0.093 0.000 1.022 319 V CB 0.702 32.541 31.823 0.027 0.000 1.103 319 V HN 0.722 nan 8.190 nan 0.000 0.455 320 A N 0.890 123.499 122.820 -0.352 0.000 2.304 320 A HA 0.525 4.853 4.320 0.013 0.000 0.271 320 A C 0.002 177.562 177.584 -0.041 0.000 1.091 320 A CA -0.457 51.328 52.037 -0.421 0.000 0.812 320 A CB -0.108 18.440 19.000 -0.753 0.000 1.056 320 A HN 0.963 nan 8.150 nan 0.000 0.489 321 D N 1.056 121.489 120.400 0.056 0.000 2.368 321 D HA 0.307 4.955 4.640 0.013 0.000 0.240 321 D C -2.270 174.188 176.300 0.264 0.000 1.169 321 D CA -0.640 53.442 54.000 0.137 0.000 0.906 321 D CB -0.156 40.707 40.800 0.105 0.000 1.187 321 D HN 0.211 nan 8.370 nan 0.000 0.435 322 P HA -0.052 nan 4.420 nan 0.000 0.262 322 P C -0.844 176.599 177.300 0.237 0.000 1.182 322 P CA 0.390 63.591 63.100 0.170 0.000 0.761 322 P CB 0.042 31.810 31.700 0.113 0.000 0.795 323 Y N 3.211 123.462 120.300 -0.082 0.000 2.345 323 Y HA 0.270 4.827 4.550 0.011 0.000 0.331 323 Y C -0.275 175.573 175.900 -0.086 0.000 0.959 323 Y CA -1.168 56.761 58.100 -0.284 0.000 1.204 323 Y CB 0.739 38.832 38.460 -0.612 0.000 1.135 323 Y HN 0.253 nan 8.280 nan 0.000 0.477 324 D N 5.864 126.047 120.400 -0.361 0.000 2.352 324 D HA 0.057 4.705 4.640 0.013 0.000 0.245 324 D C -0.291 175.760 176.300 -0.415 0.000 1.224 324 D CA 0.080 53.919 54.000 -0.268 0.000 0.879 324 D CB 0.742 41.498 40.800 -0.073 0.000 1.057 324 D HN 0.846 nan 8.370 nan 0.000 0.491 325 Q N 1.404 120.982 119.800 -0.371 0.000 2.182 325 Q HA 0.126 4.474 4.340 0.013 0.000 0.270 325 Q C 0.960 176.781 176.000 -0.298 0.000 0.861 325 Q CA -0.445 55.154 55.803 -0.340 0.000 1.098 325 Q CB 0.266 28.762 28.738 -0.404 0.000 1.188 325 Q HN 0.273 nan 8.270 nan 0.000 0.464 326 S N 0.595 116.247 115.700 -0.081 0.000 2.442 326 S HA -0.218 4.260 4.470 0.013 0.000 0.236 326 S C 1.626 176.243 174.600 0.027 0.000 1.007 326 S CA 0.876 59.056 58.200 -0.033 0.000 0.965 326 S CB -0.862 62.351 63.200 0.022 0.000 0.773 326 S HN 0.664 nan 8.310 nan 0.000 0.504 327 F N 2.046 122.073 119.950 0.128 0.000 2.269 327 F HA 0.130 4.664 4.527 0.012 0.000 0.301 327 F C 2.042 178.030 175.800 0.315 0.000 1.082 327 F CA 0.984 59.153 58.000 0.281 0.000 1.360 327 F CB -0.655 38.641 39.000 0.493 0.000 1.041 327 F HN 0.069 nan 8.300 nan 0.000 0.512 328 E N 1.040 120.854 120.200 -0.643 0.000 2.153 328 E HA -0.148 4.210 4.350 0.013 0.000 0.194 328 E C 2.022 178.566 176.600 -0.094 0.000 0.988 328 E CA 1.461 57.581 56.400 -0.466 0.000 0.811 328 E CB -0.415 28.957 29.700 -0.545 0.000 0.746 328 E HN 0.621 nan 8.360 nan 0.000 0.466 329 S N -0.119 115.556 115.700 -0.043 0.000 2.582 329 S HA 0.198 4.676 4.470 0.013 0.000 0.234 329 S C 0.665 175.312 174.600 0.078 0.000 0.961 329 S CA -0.451 57.758 58.200 0.015 0.000 0.953 329 S CB 0.313 63.503 63.200 -0.016 0.000 0.800 329 S HN -0.029 nan 8.310 nan 0.000 0.471 330 R N 1.470 122.074 120.500 0.172 0.000 2.346 330 R HA 0.340 4.688 4.340 0.013 0.000 0.311 330 R C -1.504 174.952 176.300 0.259 0.000 0.983 330 R CA -0.468 55.738 56.100 0.177 0.000 0.880 330 R CB 0.577 30.982 30.300 0.175 0.000 1.100 330 R HN 0.183 nan 8.270 nan 0.000 0.453 331 D N 5.420 125.901 120.400 0.136 0.000 2.317 331 D HA 0.318 4.966 4.640 0.013 0.000 0.234 331 D C -0.325 175.992 176.300 0.028 0.000 1.112 331 D CA -0.031 54.059 54.000 0.151 0.000 0.840 331 D CB 1.323 42.177 40.800 0.090 0.000 1.078 331 D HN 0.329 nan 8.370 nan 0.000 0.486 332 L N 1.190 122.441 121.223 0.046 0.000 2.359 332 L HA 0.481 4.829 4.340 0.013 0.000 0.256 332 L C -0.085 176.745 176.870 -0.067 0.000 1.026 332 L CA -1.066 53.605 54.840 -0.282 0.000 0.828 332 L CB 1.839 43.251 42.059 -1.079 0.000 1.406 332 L HN 0.046 nan 8.230 nan 0.000 0.413 333 L N 1.106 122.255 121.223 -0.124 0.000 2.439 333 L HA 0.296 4.643 4.340 0.013 0.000 0.261 333 L C 1.359 178.280 176.870 0.084 0.000 1.153 333 L CA -0.319 54.526 54.840 0.007 0.000 0.808 333 L CB 0.810 42.848 42.059 -0.034 0.000 1.126 333 L HN 0.573 nan 8.230 nan 0.000 0.460 334 I N 0.401 121.063 120.570 0.153 0.000 2.113 334 I HA -0.342 3.836 4.170 0.013 0.000 0.242 334 I C 1.719 177.898 176.117 0.102 0.000 1.064 334 I CA 1.516 62.933 61.300 0.196 0.000 1.320 334 I CB -0.236 37.838 38.000 0.124 0.000 1.028 334 I HN 0.764 nan 8.210 nan 0.000 0.406 335 D N 0.509 120.908 120.400 -0.002 0.000 2.182 335 D HA -0.168 4.480 4.640 0.013 0.000 0.201 335 D C 2.143 178.390 176.300 -0.089 0.000 0.986 335 D CA 1.123 55.083 54.000 -0.067 0.000 0.847 335 D CB -0.134 40.622 40.800 -0.074 0.000 0.942 335 D HN 0.466 nan 8.370 nan 0.000 0.467 336 E N -0.814 119.309 120.200 -0.129 0.000 2.072 336 E HA -0.122 4.236 4.350 0.013 0.000 0.190 336 E C 2.127 178.560 176.600 -0.278 0.000 0.982 336 E CA 0.538 56.790 56.400 -0.247 0.000 0.803 336 E CB -0.152 29.329 29.700 -0.366 0.000 0.755 336 E HN 0.419 nan 8.360 nan 0.000 0.453 337 W N 1.666 122.918 121.300 -0.080 0.000 2.358 337 W HA -0.116 4.552 4.660 0.012 0.000 0.303 337 W C 2.466 178.985 176.519 0.001 0.000 1.208 337 W CA 0.601 57.896 57.345 -0.084 0.000 1.274 337 W CB 0.021 29.499 29.460 0.029 0.000 1.138 337 W HN -0.015 nan 8.180 nan 0.000 0.515 338 K N 0.152 120.654 120.400 0.170 0.000 2.057 338 K HA -0.216 4.112 4.320 0.013 0.000 0.207 338 K C 2.351 178.991 176.600 0.067 0.000 1.049 338 K CA 1.692 57.909 56.287 -0.117 0.000 0.931 338 K CB -0.456 31.752 32.500 -0.487 0.000 0.714 338 K HN 0.008 nan 8.250 nan 0.000 0.440 339 S N 0.498 116.206 115.700 0.014 0.000 2.383 339 S HA -0.047 4.431 4.470 0.013 0.000 0.227 339 S C 1.930 176.585 174.600 0.091 0.000 1.026 339 S CA 0.725 58.946 58.200 0.036 0.000 0.981 339 S CB -0.161 63.016 63.200 -0.039 0.000 0.818 339 S HN 0.307 nan 8.310 nan 0.000 0.472 340 L N 0.850 122.088 121.223 0.025 0.000 2.046 340 L HA -0.106 4.242 4.340 0.013 0.000 0.208 340 L C 2.778 179.822 176.870 0.290 0.000 1.077 340 L CA 1.667 56.521 54.840 0.022 0.000 0.747 340 L CB -1.021 40.808 42.059 -0.382 0.000 0.896 340 L HN 0.348 nan 8.230 nan 0.000 0.432 341 T N -1.467 113.339 114.554 0.420 0.000 2.708 341 T HA -0.262 4.096 4.350 0.013 0.000 0.266 341 T C 1.687 176.590 174.700 0.340 0.000 1.037 341 T CA 1.452 63.886 62.100 0.557 0.000 1.146 341 T CB -0.413 68.913 68.868 0.763 0.000 0.865 341 T HN 0.265 nan 8.240 nan 0.000 0.435 342 Y N 2.381 122.718 120.300 0.060 0.000 2.128 342 Y HA -0.200 4.358 4.550 0.014 0.000 0.284 342 Y C 2.115 177.925 175.900 -0.149 0.000 1.154 342 Y CA 1.479 59.372 58.100 -0.345 0.000 1.149 342 Y CB -0.538 37.649 38.460 -0.456 0.000 0.976 342 Y HN 0.147 nan 8.280 nan 0.000 0.505 343 D N 0.003 120.413 120.400 0.017 0.000 2.133 343 D HA -0.189 4.459 4.640 0.013 0.000 0.195 343 D C 2.038 178.328 176.300 -0.016 0.000 0.997 343 D CA 1.659 55.651 54.000 -0.015 0.000 0.840 343 D CB -0.185 40.656 40.800 0.067 0.000 0.947 343 D HN 0.474 nan 8.370 nan 0.000 0.452 344 E N 0.286 120.524 120.200 0.064 0.000 2.072 344 E HA -0.078 4.280 4.350 0.013 0.000 0.191 344 E C 2.486 179.114 176.600 0.048 0.000 0.985 344 E CA 0.253 56.703 56.400 0.082 0.000 0.801 344 E CB -0.224 29.544 29.700 0.114 0.000 0.750 344 E HN 0.177 nan 8.360 nan 0.000 0.452 345 V N 2.051 121.948 119.914 -0.030 0.000 2.261 345 V HA -0.247 3.881 4.120 0.013 0.000 0.246 345 V C 2.416 178.470 176.094 -0.068 0.000 1.047 345 V CA 1.301 63.563 62.300 -0.063 0.000 1.015 345 V CB -0.409 31.323 31.823 -0.153 0.000 0.642 345 V HN 0.208 nan 8.190 nan 0.000 0.446 346 I N 1.314 121.737 120.570 -0.244 0.000 2.286 346 I HA -0.160 4.017 4.170 0.013 0.000 0.248 346 I C 2.526 178.616 176.117 -0.044 0.000 1.115 346 I CA 2.252 63.426 61.300 -0.210 0.000 1.392 346 I CB -1.312 36.463 38.000 -0.376 0.000 1.065 346 I HN 0.558 nan 8.210 nan 0.000 0.418 347 S N 0.016 115.713 115.700 -0.006 0.000 2.562 347 S HA -0.043 4.435 4.470 0.013 0.000 0.221 347 S C 0.804 175.451 174.600 0.078 0.000 0.975 347 S CA -0.436 57.783 58.200 0.031 0.000 0.918 347 S CB -0.916 62.304 63.200 0.033 0.000 0.772 347 S HN 0.229 nan 8.310 nan 0.000 0.531 348 F N 3.058 123.002 119.950 -0.010 0.000 2.608 348 F HA 0.370 4.906 4.527 0.014 0.000 0.380 348 F C -0.376 175.435 175.800 0.019 0.000 1.083 348 F CA -0.325 57.684 58.000 0.014 0.000 1.266 348 F CB 0.546 39.562 39.000 0.027 0.000 1.076 348 F HN -0.069 nan 8.300 nan 0.000 0.574 349 V N 8.473 127.843 119.914 -0.906 0.000 2.444 349 V HA 0.329 4.457 4.120 0.013 0.000 0.294 349 V C -1.941 173.451 176.094 -1.171 0.000 1.022 349 V CA -1.756 60.079 62.300 -0.774 0.000 0.850 349 V CB 1.353 32.968 31.823 -0.347 0.000 0.992 349 V HN 0.693 nan 8.190 nan 0.000 0.426 350 P HA 0.190 nan 4.420 nan 0.000 0.267 350 P C -2.473 174.713 177.300 -0.191 0.000 1.200 350 P CA -0.788 62.093 63.100 -0.364 0.000 0.772 350 P CB -0.181 31.491 31.700 -0.048 0.000 0.855 351 P HA 0.269 nan 4.420 nan 0.000 0.272 351 P C -2.336 174.958 177.300 -0.010 0.000 1.240 351 P CA -1.083 62.010 63.100 -0.012 0.000 0.791 351 P CB -0.978 30.753 31.700 0.050 0.000 0.978 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 352 P CB 0.000 31.697 31.700 -0.006 0.000 0.726