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 3iph_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKXQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDXE LKILDFGLXX HTDDEMTGYV 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 0.000 176.633 176.600 0.054 0.000 1.382 4 E CA 0.000 56.423 56.400 0.038 0.000 0.976 4 E CB 0.000 29.719 29.700 0.032 0.000 0.812 5 R N 2.290 122.836 120.500 0.077 0.000 2.298 5 R HA 0.289 4.627 4.340 -0.002 0.000 0.310 5 R C -1.941 174.428 176.300 0.115 0.000 1.068 5 R CA -1.161 55.016 56.100 0.129 0.000 0.957 5 R CB 0.291 30.689 30.300 0.162 0.000 1.003 5 R HN 0.244 nan 8.270 nan 0.000 0.454 6 P HA 0.051 nan 4.420 nan 0.000 0.271 6 P C -0.747 176.577 177.300 0.040 0.000 1.244 6 P CA -0.227 62.843 63.100 -0.049 0.000 0.793 6 P CB 0.495 32.028 31.700 -0.279 0.000 0.984 7 T N 1.130 115.673 114.554 -0.018 0.000 2.856 7 T HA 0.393 4.742 4.350 -0.002 0.000 0.292 7 T C -0.134 174.588 174.700 0.036 0.000 0.980 7 T CA 0.189 62.348 62.100 0.098 0.000 1.091 7 T CB -0.150 68.753 68.868 0.057 0.000 0.936 7 T HN 0.107 nan 8.240 nan 0.000 0.503 8 F N 2.709 122.677 119.950 0.031 0.000 2.458 8 F HA 0.569 5.095 4.527 -0.002 0.000 0.330 8 F C 0.024 175.904 175.800 0.133 0.000 1.082 8 F CA -1.195 56.823 58.000 0.029 0.000 0.995 8 F CB 1.048 40.030 39.000 -0.029 0.000 1.170 8 F HN 0.561 nan 8.300 nan 0.000 0.478 9 Y N -0.470 119.915 120.300 0.142 0.000 2.570 9 Y HA 0.847 5.396 4.550 -0.002 0.000 0.345 9 Y C -1.048 174.940 175.900 0.147 0.000 1.014 9 Y CA -1.942 56.227 58.100 0.117 0.000 1.063 9 Y CB 1.197 39.696 38.460 0.064 0.000 1.272 9 Y HN 0.523 nan 8.280 nan 0.000 0.477 10 R N 2.118 122.695 120.500 0.129 0.000 2.664 10 R HA 0.553 4.892 4.340 -0.002 0.000 0.286 10 R C -1.161 175.206 176.300 0.112 0.000 0.967 10 R CA -0.976 55.169 56.100 0.074 0.000 0.933 10 R CB 1.992 32.362 30.300 0.115 0.000 1.146 10 R HN 0.919 nan 8.270 nan 0.000 0.468 11 Q N 0.374 120.240 119.800 0.110 0.000 2.522 11 Q HA 0.264 4.602 4.340 -0.002 0.000 0.285 11 Q C -1.545 174.544 176.000 0.150 0.000 0.982 11 Q CA -0.986 54.894 55.803 0.129 0.000 0.805 11 Q CB 1.984 30.796 28.738 0.123 0.000 1.457 11 Q HN 0.559 nan 8.270 nan 0.000 0.394 12 E N 2.369 122.636 120.200 0.113 0.000 2.115 12 E HA 0.467 4.815 4.350 -0.002 0.000 0.282 12 E C -1.433 175.196 176.600 0.048 0.000 0.987 12 E CA -0.426 56.044 56.400 0.116 0.000 0.797 12 E CB 0.770 30.525 29.700 0.092 0.000 1.086 12 E HN 0.530 nan 8.360 nan 0.000 0.397 13 L N 4.293 125.535 121.223 0.031 0.000 2.410 13 L HA 0.369 4.707 4.340 -0.002 0.000 0.270 13 L C -0.074 176.789 176.870 -0.011 0.000 0.983 13 L CA -0.722 54.030 54.840 -0.147 0.000 0.822 13 L CB 1.637 43.333 42.059 -0.605 0.000 1.285 13 L HN 0.740 nan 8.230 nan 0.000 0.409 14 N N 2.397 121.092 118.700 -0.008 0.000 2.756 14 N HA -0.197 4.542 4.740 -0.002 0.000 0.248 14 N C -0.382 175.187 175.510 0.099 0.000 1.062 14 N CA 0.457 53.542 53.050 0.058 0.000 0.696 14 N CB -0.786 37.773 38.487 0.121 0.000 0.946 14 N HN 0.673 nan 8.380 nan 0.000 0.548 15 K N -1.993 118.452 120.400 0.074 0.000 2.914 15 K HA -0.271 4.048 4.320 -0.002 0.000 0.253 15 K C -0.209 176.453 176.600 0.103 0.000 0.986 15 K CA 1.682 58.014 56.287 0.076 0.000 0.730 15 K CB -1.662 30.869 32.500 0.051 0.000 1.228 15 K HN 0.685 nan 8.250 nan 0.000 0.483 16 T N -2.556 112.100 114.554 0.170 0.000 2.896 16 T HA 0.588 4.936 4.350 -0.002 0.000 0.297 16 T C -0.103 174.768 174.700 0.285 0.000 1.108 16 T CA -1.205 61.009 62.100 0.190 0.000 1.004 16 T CB 1.846 70.819 68.868 0.175 0.000 1.159 16 T HN -0.032 nan 8.240 nan 0.000 0.499 17 I N 1.810 122.505 120.570 0.207 0.000 2.396 17 I HA 0.239 4.408 4.170 -0.002 0.000 0.289 17 I C -0.809 175.495 176.117 0.312 0.000 1.056 17 I CA -0.799 60.641 61.300 0.232 0.000 1.365 17 I CB 0.098 38.180 38.000 0.137 0.000 1.407 17 I HN 0.704 nan 8.210 nan 0.000 0.509 18 W N 5.525 126.887 121.300 0.103 0.000 2.391 18 W HA 0.408 5.067 4.660 -0.002 0.000 0.311 18 W C 0.507 177.068 176.519 0.070 0.000 1.087 18 W CA -0.603 56.848 57.345 0.175 0.000 1.209 18 W CB 0.754 30.304 29.460 0.149 0.000 1.273 18 W HN 0.425 nan 8.180 nan 0.000 0.482 19 E N 3.457 123.804 120.200 0.246 0.000 2.186 19 E HA 0.498 4.847 4.350 -0.002 0.000 0.255 19 E C -1.173 175.437 176.600 0.017 0.000 0.881 19 E CA -0.522 55.937 56.400 0.097 0.000 0.752 19 E CB 0.943 30.725 29.700 0.137 0.000 1.176 19 E HN 0.337 nan 8.360 nan 0.000 0.421 20 V N 1.264 121.102 119.914 -0.127 0.000 3.130 20 V HA 0.742 4.861 4.120 -0.002 0.000 0.310 20 V C -2.843 172.911 176.094 -0.567 0.000 1.158 20 V CA -2.868 59.206 62.300 -0.376 0.000 1.029 20 V CB 1.755 33.449 31.823 -0.215 0.000 1.057 20 V HN 0.492 nan 8.190 nan 0.000 0.436 21 P HA 0.266 nan 4.420 nan 0.000 0.271 21 P C 0.523 177.686 177.300 -0.228 0.000 1.218 21 P CA 0.101 62.686 63.100 -0.859 0.000 0.780 21 P CB 0.453 31.588 31.700 -0.941 0.000 0.901 22 E N 2.578 122.718 120.200 -0.099 0.000 2.233 22 E HA -0.298 4.050 4.350 -0.002 0.000 0.199 22 E C 1.793 178.321 176.600 -0.119 0.000 1.004 22 E CA 1.096 57.485 56.400 -0.019 0.000 0.819 22 E CB -0.245 29.388 29.700 -0.112 0.000 0.738 22 E HN 0.517 nan 8.360 nan 0.000 0.478 23 R N 0.634 120.949 120.500 -0.307 0.000 2.159 23 R HA -0.140 4.198 4.340 -0.002 0.000 0.237 23 R C 0.134 176.176 176.300 -0.430 0.000 1.131 23 R CA 0.968 56.804 56.100 -0.439 0.000 0.982 23 R CB -0.486 29.410 30.300 -0.672 0.000 0.868 23 R HN 0.110 nan 8.270 nan 0.000 0.453 24 Y N 2.154 122.447 120.300 -0.012 0.000 2.383 24 Y HA 0.322 4.871 4.550 -0.003 0.000 0.344 24 Y C 0.265 176.276 175.900 0.185 0.000 0.986 24 Y CA -0.695 57.440 58.100 0.059 0.000 1.175 24 Y CB 0.929 39.418 38.460 0.048 0.000 1.152 24 Y HN -0.007 nan 8.280 nan 0.000 0.511 25 Q N 1.273 121.257 119.800 0.306 0.000 2.359 25 Q HA 0.263 4.602 4.340 -0.002 0.000 0.275 25 Q C -0.087 176.062 176.000 0.248 0.000 1.082 25 Q CA -1.084 54.877 55.803 0.264 0.000 0.849 25 Q CB 1.833 30.682 28.738 0.184 0.000 1.377 25 Q HN 0.712 nan 8.270 nan 0.000 0.452 26 N N 0.198 119.006 118.700 0.180 0.000 2.758 26 N HA -0.191 4.547 4.740 -0.002 0.000 0.248 26 N C -1.338 174.229 175.510 0.095 0.000 1.076 26 N CA 0.144 53.263 53.050 0.116 0.000 0.696 26 N CB -1.057 37.486 38.487 0.092 0.000 0.979 26 N HN 0.466 nan 8.380 nan 0.000 0.550 27 L N 0.319 121.596 121.223 0.092 0.000 2.540 27 L HA 0.180 4.519 4.340 -0.002 0.000 0.276 27 L C 0.793 177.620 176.870 -0.072 0.000 1.212 27 L CA 1.131 55.967 54.840 -0.007 0.000 0.893 27 L CB 0.820 42.840 42.059 -0.065 0.000 1.138 27 L HN 0.316 nan 8.230 nan 0.000 0.491 28 S N 4.533 120.169 115.700 -0.106 0.000 2.720 28 S HA 0.544 5.012 4.470 -0.002 0.000 0.278 28 S C -2.690 171.826 174.600 -0.141 0.000 1.172 28 S CA -1.309 56.827 58.200 -0.106 0.000 1.019 28 S CB 1.327 64.501 63.200 -0.044 0.000 1.049 28 S HN 0.239 nan 8.310 nan 0.000 0.483 29 P HA 0.014 nan 4.420 nan 0.000 0.263 29 P C 0.552 177.804 177.300 -0.080 0.000 1.175 29 P CA 0.020 63.028 63.100 -0.154 0.000 0.761 29 P CB 0.449 32.075 31.700 -0.124 0.000 0.794 30 V N 0.171 120.051 119.914 -0.056 0.000 3.432 30 V HA 0.586 4.705 4.120 -0.002 0.000 0.298 30 V C 0.576 176.659 176.094 -0.018 0.000 1.464 30 V CA 0.199 62.482 62.300 -0.028 0.000 1.046 30 V CB -0.449 31.365 31.823 -0.016 0.000 0.887 30 V HN 0.800 nan 8.190 nan 0.000 0.441 31 G N 1.632 110.423 108.800 -0.016 0.000 3.448 31 G HA2 0.141 4.100 3.960 -0.002 0.000 0.685 31 G HA3 0.141 4.100 3.960 -0.002 0.000 0.685 31 G C -0.187 174.706 174.900 -0.012 0.000 1.151 31 G CA -0.053 45.040 45.100 -0.012 0.000 1.023 31 G HN 1.816 nan 8.290 nan 0.000 0.499 32 S N 0.883 116.577 115.700 -0.008 0.000 2.890 32 S HA 0.394 4.862 4.470 -0.002 0.000 0.349 32 S C 1.242 175.813 174.600 -0.049 0.000 1.211 32 S CA 1.469 59.657 58.200 -0.020 0.000 0.988 32 S CB 0.883 64.064 63.200 -0.031 0.000 0.666 32 S HN 2.274 nan 8.310 nan 0.000 0.472 33 G N 1.134 109.893 108.800 -0.069 0.000 3.075 33 G HA2 0.737 4.696 3.960 -0.002 0.000 0.253 33 G HA3 0.737 4.696 3.960 -0.002 0.000 0.253 33 G C -0.252 174.528 174.900 -0.200 0.000 1.353 33 G CA -0.724 44.306 45.100 -0.116 0.000 1.051 33 G HN 1.561 nan 8.290 nan 0.000 0.553 34 A N -1.049 121.599 122.820 -0.287 0.000 2.438 34 A HA 0.513 4.831 4.320 -0.002 0.000 0.280 34 A C -0.280 177.028 177.584 -0.460 0.000 1.160 34 A CA -0.021 51.691 52.037 -0.543 0.000 0.821 34 A CB -1.005 17.608 19.000 -0.644 0.000 1.101 34 A HN 1.327 nan 8.150 nan 0.000 0.515 35 Y N -0.483 119.693 120.300 -0.206 0.000 4.569 35 Y HA -0.189 4.360 4.550 -0.002 0.000 0.237 35 Y C 0.897 176.662 175.900 -0.226 0.000 1.090 35 Y CA 1.065 59.019 58.100 -0.245 0.000 2.052 35 Y CB -1.705 36.575 38.460 -0.300 0.000 1.621 35 Y HN 1.545 nan 8.280 nan 0.000 0.682 36 G N -1.117 107.635 108.800 -0.080 0.000 2.451 36 G HA2 0.566 4.524 3.960 -0.002 0.000 0.292 36 G HA3 0.566 4.524 3.960 -0.002 0.000 0.292 36 G C -0.876 174.000 174.900 -0.040 0.000 1.427 36 G CA -0.431 44.613 45.100 -0.092 0.000 0.792 36 G HN 0.675 nan 8.290 nan 0.000 0.498 37 S N -1.283 114.435 115.700 0.030 0.000 2.617 37 S HA 0.818 5.286 4.470 -0.002 0.000 0.283 37 S C -0.395 174.354 174.600 0.249 0.000 1.189 37 S CA -0.727 57.553 58.200 0.133 0.000 1.036 37 S CB 1.908 65.233 63.200 0.207 0.000 1.014 37 S HN 1.055 nan 8.310 nan 0.000 0.522 38 V N 0.806 120.825 119.914 0.175 0.000 2.680 38 V HA 0.520 4.639 4.120 -0.002 0.000 0.309 38 V C -0.374 175.754 176.094 0.056 0.000 1.052 38 V CA -0.722 61.681 62.300 0.172 0.000 0.908 38 V CB 1.392 33.250 31.823 0.060 0.000 1.001 38 V HN 1.159 nan 8.190 nan 0.000 0.431 39 C N 3.017 122.322 119.300 0.009 0.000 2.507 39 C HA 0.861 5.320 4.460 -0.002 0.000 0.319 39 C C 0.766 175.734 174.990 -0.036 0.000 1.208 39 C CA -0.762 58.167 59.018 -0.149 0.000 1.619 39 C CB 1.214 28.695 27.740 -0.433 0.000 2.230 39 C HN 1.043 nan 8.230 nan 0.000 0.492 40 A N 2.012 124.816 122.820 -0.027 0.000 2.322 40 A HA 0.865 5.184 4.320 -0.002 0.000 0.269 40 A C 0.007 177.619 177.584 0.048 0.000 1.094 40 A CA 0.169 52.221 52.037 0.025 0.000 0.807 40 A CB 0.394 19.413 19.000 0.031 0.000 1.047 40 A HN 1.609 nan 8.150 nan 0.000 0.487 41 A N 0.107 122.991 122.820 0.106 0.000 2.609 41 A HA 0.646 4.964 4.320 -0.002 0.000 0.291 41 A C -1.457 176.287 177.584 0.267 0.000 1.096 41 A CA -0.462 51.679 52.037 0.173 0.000 0.684 41 A CB 0.754 19.859 19.000 0.175 0.000 1.282 41 A HN 1.415 nan 8.150 nan 0.000 0.412 42 F N 1.502 121.534 119.950 0.137 0.000 2.385 42 F HA 0.505 5.031 4.527 -0.002 0.000 0.360 42 F C -0.146 175.752 175.800 0.163 0.000 1.122 42 F CA -0.945 57.128 58.000 0.122 0.000 1.090 42 F CB 1.206 40.249 39.000 0.072 0.000 1.150 42 F HN 0.538 nan 8.300 nan 0.000 0.472 43 D N 4.177 124.338 120.400 -0.399 0.000 2.402 43 D HA 0.062 4.701 4.640 -0.002 0.000 0.235 43 D C 1.322 177.200 176.300 -0.704 0.000 1.226 43 D CA 0.172 53.965 54.000 -0.345 0.000 0.918 43 D CB 0.832 41.584 40.800 -0.081 0.000 1.043 43 D HN 0.675 nan 8.370 nan 0.000 0.506 44 T N 0.895 115.150 114.554 -0.499 0.000 2.977 44 T HA -0.168 4.181 4.350 -0.002 0.000 0.271 44 T C 1.660 176.215 174.700 -0.241 0.000 1.105 44 T CA 0.844 62.758 62.100 -0.310 0.000 1.116 44 T CB 0.056 68.890 68.868 -0.057 0.000 0.878 44 T HN 0.304 nan 8.240 nan 0.000 0.509 45 K N 1.041 121.276 120.400 -0.275 0.000 2.116 45 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 45 K C 2.377 178.892 176.600 -0.141 0.000 1.052 45 K CA 1.523 57.698 56.287 -0.187 0.000 0.952 45 K CB 0.012 32.392 32.500 -0.200 0.000 0.729 45 K HN 0.608 nan 8.250 nan 0.000 0.446 46 T N -4.503 109.950 114.554 -0.169 0.000 2.990 46 T HA 0.203 4.551 4.350 -0.002 0.000 0.250 46 T C 1.221 175.856 174.700 -0.110 0.000 1.041 46 T CA 0.457 62.496 62.100 -0.102 0.000 1.010 46 T CB 0.796 69.628 68.868 -0.059 0.000 1.003 46 T HN 0.272 nan 8.240 nan 0.000 0.499 47 G N 1.522 110.169 108.800 -0.254 0.000 2.148 47 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.254 47 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.254 47 G C -0.108 174.737 174.900 -0.092 0.000 0.981 47 G CA 0.308 45.309 45.100 -0.164 0.000 0.670 47 G HN 0.642 nan 8.290 nan 0.000 0.528 48 L N -0.299 120.823 121.223 -0.169 0.000 2.357 48 L HA 0.645 4.983 4.340 -0.002 0.000 0.273 48 L C 1.009 177.894 176.870 0.025 0.000 1.080 48 L CA -1.212 53.633 54.840 0.009 0.000 0.803 48 L CB 0.985 43.089 42.059 0.074 0.000 1.174 48 L HN -0.008 nan 8.230 nan 0.000 0.443 49 R N 1.656 122.262 120.500 0.177 0.000 2.316 49 R HA 0.330 4.669 4.340 -0.002 0.000 0.314 49 R C -0.669 175.721 176.300 0.150 0.000 1.069 49 R CA -0.087 56.135 56.100 0.204 0.000 0.959 49 R CB 0.580 30.993 30.300 0.189 0.000 0.987 49 R HN 0.468 nan 8.270 nan 0.000 0.446 50 V N -0.102 119.887 119.914 0.126 0.000 3.046 50 V HA 0.943 5.061 4.120 -0.002 0.000 0.316 50 V C -0.386 175.744 176.094 0.061 0.000 1.104 50 V CA -1.353 60.996 62.300 0.081 0.000 1.006 50 V CB 2.168 34.025 31.823 0.057 0.000 1.058 50 V HN 0.687 nan 8.190 nan 0.000 0.440 51 A N 1.932 124.771 122.820 0.032 0.000 2.288 51 A HA 0.824 5.143 4.320 -0.002 0.000 0.320 51 A C -0.633 176.956 177.584 0.009 0.000 1.217 51 A CA -0.622 51.431 52.037 0.027 0.000 0.840 51 A CB 1.279 20.294 19.000 0.025 0.000 1.179 51 A HN 1.318 nan 8.150 nan 0.000 0.504 52 V N 3.337 123.287 119.914 0.060 0.000 2.378 52 V HA 0.373 4.492 4.120 -0.002 0.000 0.288 52 V C 0.127 176.363 176.094 0.236 0.000 1.016 52 V CA -0.636 61.734 62.300 0.117 0.000 0.840 52 V CB 1.355 33.313 31.823 0.225 0.000 0.994 52 V HN 0.873 nan 8.190 nan 0.000 0.431 53 K N 4.289 124.725 120.400 0.059 0.000 2.213 53 K HA 0.438 4.757 4.320 -0.002 0.000 0.270 53 K C -0.509 175.940 176.600 -0.252 0.000 1.002 53 K CA -0.679 55.603 56.287 -0.009 0.000 0.868 53 K CB 1.235 33.683 32.500 -0.086 0.000 1.093 53 K HN 0.617 nan 8.250 nan 0.000 0.454 54 K N 6.189 126.323 120.400 -0.443 0.000 2.263 54 K HA 0.250 4.568 4.320 -0.002 0.000 0.272 54 K C -0.498 175.746 176.600 -0.594 0.000 1.033 54 K CA -0.534 55.185 56.287 -0.946 0.000 0.884 54 K CB 0.665 32.193 32.500 -1.621 0.000 1.107 54 K HN 0.581 nan 8.250 nan 0.000 0.460 55 L N 3.621 124.509 121.223 -0.559 0.000 2.410 55 L HA 0.077 4.416 4.340 -0.002 0.000 0.273 55 L C 0.549 177.187 176.870 -0.386 0.000 1.152 55 L CA -0.244 54.361 54.840 -0.392 0.000 0.855 55 L CB 1.090 42.920 42.059 -0.382 0.000 1.129 55 L HN 0.702 nan 8.230 nan 0.000 0.463 56 S N 5.139 120.683 115.700 -0.259 0.000 2.465 56 S HA 0.324 4.793 4.470 -0.002 0.000 0.279 56 S C 0.327 174.838 174.600 -0.148 0.000 1.201 56 S CA -0.873 57.207 58.200 -0.199 0.000 1.053 56 S CB 0.905 64.038 63.200 -0.113 0.000 0.953 56 S HN 0.700 nan 8.310 nan 0.000 0.488 57 R N 0.830 121.230 120.500 -0.166 0.000 3.209 57 R HA -0.087 4.251 4.340 -0.002 0.000 0.252 57 R C -2.355 173.863 176.300 -0.136 0.000 0.958 57 R CA 0.583 56.614 56.100 -0.115 0.000 0.651 57 R CB -2.761 27.526 30.300 -0.023 0.000 1.142 57 R HN 0.589 nan 8.270 nan 0.000 0.441 58 P HA -0.114 nan 4.420 nan 0.000 0.220 58 P C 0.525 177.376 177.300 -0.748 0.000 1.148 58 P CA 1.236 63.897 63.100 -0.732 0.000 0.803 58 P CB 0.036 31.000 31.700 -1.228 0.000 0.782 59 F N -1.173 118.722 119.950 -0.091 0.000 2.850 59 F HA 0.370 4.895 4.527 -0.002 0.000 0.329 59 F C 2.025 177.769 175.800 -0.094 0.000 1.182 59 F CA -0.687 57.268 58.000 -0.075 0.000 1.270 59 F CB -0.574 38.362 39.000 -0.108 0.000 0.979 59 F HN -0.146 nan 8.300 nan 0.000 0.506 60 Q N 0.957 120.726 119.800 -0.052 0.000 2.079 60 Q HA -0.049 4.289 4.340 -0.002 0.000 0.200 60 Q C 0.629 176.532 176.000 -0.161 0.000 0.974 60 Q CA 1.414 57.114 55.803 -0.171 0.000 0.840 60 Q CB 0.396 28.884 28.738 -0.416 0.000 0.898 60 Q HN 0.472 nan 8.270 nan 0.000 0.430 61 S N -2.500 113.101 115.700 -0.166 0.000 2.685 61 S HA 0.327 4.795 4.470 -0.002 0.000 0.282 61 S C 0.761 175.373 174.600 0.020 0.000 1.159 61 S CA -0.825 57.323 58.200 -0.086 0.000 0.833 61 S CB 0.236 63.342 63.200 -0.158 0.000 1.151 61 S HN 0.225 nan 8.310 nan 0.000 0.485 62 I N 0.852 121.452 120.570 0.050 0.000 2.208 62 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 62 I C 2.112 178.221 176.117 -0.013 0.000 1.097 62 I CA 1.480 62.838 61.300 0.097 0.000 1.363 62 I CB -0.430 37.646 38.000 0.128 0.000 1.051 62 I HN 0.607 nan 8.210 nan 0.000 0.413 63 I N -0.082 120.481 120.570 -0.012 0.000 2.127 63 I HA -0.365 3.804 4.170 -0.002 0.000 0.241 63 I C 2.558 178.624 176.117 -0.085 0.000 1.075 63 I CA 1.693 62.963 61.300 -0.049 0.000 1.334 63 I CB -0.743 37.262 38.000 0.008 0.000 1.040 63 I HN 0.332 nan 8.210 nan 0.000 0.405 64 H N 0.248 119.191 119.070 -0.213 0.000 2.387 64 H HA -0.119 4.435 4.556 -0.002 0.000 0.299 64 H C 2.351 177.518 175.328 -0.268 0.000 1.090 64 H CA 1.124 57.000 56.048 -0.287 0.000 1.332 64 H CB 0.122 29.742 29.762 -0.237 0.000 1.386 64 H HN 0.390 nan 8.280 nan 0.000 0.516 65 A N 1.279 124.105 122.820 0.010 0.000 1.898 65 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 65 A C 2.284 179.810 177.584 -0.098 0.000 1.181 65 A CA 1.425 53.547 52.037 0.141 0.000 0.620 65 A CB -0.318 18.902 19.000 0.368 0.000 0.819 65 A HN 0.252 nan 8.150 nan 0.000 0.442 66 K N -0.665 119.433 120.400 -0.503 0.000 2.025 66 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 66 K C 2.340 178.702 176.600 -0.398 0.000 1.049 66 K CA 1.268 57.000 56.287 -0.926 0.000 0.933 66 K CB -0.189 31.666 32.500 -1.075 0.000 0.714 66 K HN 0.395 nan 8.250 nan 0.000 0.438 67 R N 0.007 120.301 120.500 -0.342 0.000 2.113 67 R HA -0.170 4.169 4.340 -0.002 0.000 0.244 67 R C 2.083 178.218 176.300 -0.274 0.000 1.142 67 R CA 2.450 58.334 56.100 -0.360 0.000 0.953 67 R CB -0.420 29.490 30.300 -0.651 0.000 0.860 67 R HN 0.249 nan 8.270 nan 0.000 0.438 68 T N -0.375 114.026 114.554 -0.255 0.000 2.643 68 T HA -0.207 4.142 4.350 -0.002 0.000 0.264 68 T C 1.391 176.075 174.700 -0.026 0.000 1.045 68 T CA 1.599 63.593 62.100 -0.177 0.000 1.155 68 T CB -0.579 68.129 68.868 -0.267 0.000 0.863 68 T HN 0.364 nan 8.240 nan 0.000 0.420 69 Y N 2.264 122.526 120.300 -0.064 0.000 2.114 69 Y HA -0.231 4.318 4.550 -0.002 0.000 0.282 69 Y C 2.716 178.502 175.900 -0.191 0.000 1.165 69 Y CA 1.832 59.889 58.100 -0.071 0.000 1.148 69 Y CB -0.252 38.191 38.460 -0.028 0.000 0.972 69 Y HN 0.004 nan 8.280 nan 0.000 0.504 70 R N 0.384 120.817 120.500 -0.112 0.000 2.080 70 R HA -0.256 4.082 4.340 -0.002 0.000 0.236 70 R C 2.384 178.671 176.300 -0.021 0.000 1.137 70 R CA 2.162 58.260 56.100 -0.004 0.000 0.943 70 R CB -0.540 29.869 30.300 0.181 0.000 0.846 70 R HN 0.561 nan 8.270 nan 0.000 0.431 71 E N -0.009 120.163 120.200 -0.046 0.000 2.077 71 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 71 E C 2.006 178.561 176.600 -0.074 0.000 0.989 71 E CA 1.209 57.578 56.400 -0.052 0.000 0.800 71 E CB -0.071 29.596 29.700 -0.055 0.000 0.746 71 E HN 0.267 nan 8.360 nan 0.000 0.452 72 L N 1.285 122.442 121.223 -0.110 0.000 2.017 72 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 72 L C 2.248 179.061 176.870 -0.096 0.000 1.073 72 L CA 1.660 56.437 54.840 -0.105 0.000 0.745 72 L CB -0.510 41.492 42.059 -0.096 0.000 0.894 72 L HN 0.030 nan 8.230 nan 0.000 0.432 73 R N -0.301 120.066 120.500 -0.221 0.000 2.096 73 R HA -0.167 4.172 4.340 -0.002 0.000 0.240 73 R C 2.323 178.699 176.300 0.126 0.000 1.139 73 R CA 1.915 57.950 56.100 -0.107 0.000 0.952 73 R CB -1.207 28.917 30.300 -0.294 0.000 0.854 73 R HN 0.419 nan 8.270 nan 0.000 0.436 74 L N 0.502 121.788 121.223 0.106 0.000 2.017 74 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 74 L C 2.564 179.523 176.870 0.148 0.000 1.073 74 L CA 1.235 56.129 54.840 0.091 0.000 0.745 74 L CB -0.463 41.675 42.059 0.131 0.000 0.894 74 L HN 0.130 nan 8.230 nan 0.000 0.432 75 L N -0.612 120.670 121.223 0.099 0.000 2.093 75 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 75 L C 2.557 179.515 176.870 0.146 0.000 1.085 75 L CA 1.258 56.162 54.840 0.108 0.000 0.755 75 L CB -0.440 41.625 42.059 0.010 0.000 0.904 75 L HN 0.207 nan 8.230 nan 0.000 0.435 76 K N -1.129 119.361 120.400 0.151 0.000 2.211 76 K HA -0.210 4.109 4.320 -0.002 0.000 0.203 76 K C 1.969 178.706 176.600 0.228 0.000 1.050 76 K CA 1.164 57.582 56.287 0.218 0.000 0.945 76 K CB -0.137 32.492 32.500 0.215 0.000 0.732 76 K HN 0.298 nan 8.250 nan 0.000 0.451 77 H N -0.039 119.105 119.070 0.122 0.000 2.384 77 H HA 0.132 4.686 4.556 -0.002 0.000 0.300 77 H C 0.245 175.658 175.328 0.141 0.000 1.057 77 H CA 0.497 56.612 56.048 0.112 0.000 1.370 77 H CB 0.344 30.119 29.762 0.021 0.000 1.417 77 H HN -0.108 nan 8.280 nan 0.000 0.527 78 M N 1.970 121.680 119.600 0.182 0.000 2.251 78 M HA 0.111 4.590 4.480 -0.002 0.000 0.346 78 M C -0.688 175.681 176.300 0.115 0.000 1.499 78 M CA 0.788 56.223 55.300 0.225 0.000 1.128 78 M CB 0.164 32.897 32.600 0.222 0.000 1.809 78 M HN 0.183 nan 8.290 nan 0.000 0.464 79 K N 3.093 123.524 120.400 0.051 0.000 2.701 79 K HA 0.345 4.664 4.320 -0.002 0.000 0.212 79 K C -0.939 175.486 176.600 -0.291 0.000 1.035 79 K CA -0.361 55.888 56.287 -0.063 0.000 1.048 79 K CB 1.304 33.798 32.500 -0.011 0.000 1.234 79 K HN 0.563 nan 8.250 nan 0.000 0.540 80 H N 1.195 119.976 119.070 -0.482 0.000 3.046 80 H HA 0.122 4.676 4.556 -0.002 0.000 0.363 80 H C -0.039 175.110 175.328 -0.300 0.000 1.203 80 H CA -0.367 55.322 56.048 -0.598 0.000 1.169 80 H CB 1.647 30.677 29.762 -1.220 0.000 1.851 80 H HN 0.476 nan 8.280 nan 0.000 0.546 81 E N 2.067 122.012 120.200 -0.425 0.000 2.153 81 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 81 E C 0.253 176.828 176.600 -0.042 0.000 0.988 81 E CA 1.239 57.522 56.400 -0.196 0.000 0.811 81 E CB 0.143 29.706 29.700 -0.228 0.000 0.746 81 E HN 0.504 nan 8.360 nan 0.000 0.466 82 N N 0.211 119.000 118.700 0.149 0.000 2.279 82 N HA 0.096 4.835 4.740 -0.002 0.000 0.226 82 N C -1.262 174.261 175.510 0.022 0.000 1.126 82 N CA -0.171 52.923 53.050 0.074 0.000 0.846 82 N CB 1.178 39.687 38.487 0.037 0.000 1.050 82 N HN -0.151 nan 8.380 nan 0.000 0.502 83 V N 1.143 121.079 119.914 0.038 0.000 2.733 83 V HA 0.270 4.388 4.120 -0.002 0.000 0.306 83 V C -0.326 175.844 176.094 0.127 0.000 1.084 83 V CA -1.062 61.248 62.300 0.018 0.000 0.905 83 V CB 2.141 33.866 31.823 -0.163 0.000 1.010 83 V HN 0.011 nan 8.190 nan 0.000 0.424 84 I N 3.871 124.592 120.570 0.252 0.000 2.710 84 I HA 0.511 4.679 4.170 -0.002 0.000 0.286 84 I C 0.855 177.105 176.117 0.220 0.000 1.181 84 I CA 1.223 62.650 61.300 0.211 0.000 1.430 84 I CB 0.640 38.733 38.000 0.155 0.000 1.367 84 I HN 0.787 nan 8.210 nan 0.000 0.577 85 G N 6.288 115.184 108.800 0.160 0.000 3.013 85 G HA2 0.565 4.523 3.960 -0.002 0.000 0.278 85 G HA3 0.565 4.523 3.960 -0.002 0.000 0.278 85 G C -1.658 173.293 174.900 0.085 0.000 1.353 85 G CA -0.813 44.369 45.100 0.137 0.000 1.043 85 G HN 0.588 nan 8.290 nan 0.000 0.523 86 L N 0.728 122.011 121.223 0.101 0.000 2.262 86 L HA 0.464 4.803 4.340 -0.002 0.000 0.288 86 L C 0.862 177.799 176.870 0.111 0.000 1.035 86 L CA -0.422 54.446 54.840 0.048 0.000 0.820 86 L CB 0.954 43.033 42.059 0.032 0.000 1.204 86 L HN 0.512 nan 8.230 nan 0.000 0.424 87 L N 2.573 123.800 121.223 0.006 0.000 2.179 87 L HA 0.212 4.551 4.340 -0.002 0.000 0.208 87 L C -0.007 176.967 176.870 0.173 0.000 1.096 87 L CA 0.591 55.476 54.840 0.074 0.000 0.779 87 L CB -0.034 41.986 42.059 -0.065 0.000 0.922 87 L HN 0.654 nan 8.230 nan 0.000 0.443 88 D N -1.826 118.513 120.400 -0.103 0.000 2.663 88 D HA 0.373 5.012 4.640 -0.002 0.000 0.233 88 D C -1.652 174.378 176.300 -0.449 0.000 1.240 88 D CA -0.232 53.643 54.000 -0.207 0.000 0.774 88 D CB 2.512 43.447 40.800 0.226 0.000 1.443 88 D HN -0.271 nan 8.370 nan 0.000 0.441 89 V N 3.510 123.107 119.914 -0.529 0.000 2.686 89 V HA 0.912 5.030 4.120 -0.002 0.000 0.306 89 V C -1.643 174.440 176.094 -0.018 0.000 1.065 89 V CA -0.465 61.627 62.300 -0.348 0.000 0.894 89 V CB 1.120 32.693 31.823 -0.417 0.000 1.004 89 V HN 0.530 nan 8.190 nan 0.000 0.424 90 F N 2.605 122.604 119.950 0.082 0.000 2.662 90 F HA 0.924 5.450 4.527 -0.003 0.000 0.312 90 F C -0.678 175.321 175.800 0.331 0.000 1.113 90 F CA -0.653 57.467 58.000 0.199 0.000 0.951 90 F CB 1.790 40.920 39.000 0.218 0.000 1.344 90 F HN 0.578 nan 8.300 nan 0.000 0.462 91 T N 0.900 115.835 114.554 0.635 0.000 2.933 91 T HA 0.504 4.852 4.350 -0.002 0.000 0.305 91 T C -2.462 172.421 174.700 0.305 0.000 1.092 91 T CA -1.785 60.652 62.100 0.561 0.000 1.008 91 T CB 1.958 71.203 68.868 0.628 0.000 1.102 91 T HN 0.532 nan 8.240 nan 0.000 0.469 92 P HA 0.216 nan 4.420 nan 0.000 0.237 92 P C 0.293 177.427 177.300 -0.277 0.000 1.178 92 P CA 0.026 62.761 63.100 -0.608 0.000 0.766 92 P CB -0.215 31.250 31.700 -0.393 0.000 0.876 93 A N 0.904 123.747 122.820 0.038 0.000 2.477 93 A HA 0.102 4.421 4.320 -0.002 0.000 0.246 93 A C 1.225 178.865 177.584 0.093 0.000 1.078 93 A CA -0.126 51.974 52.037 0.104 0.000 0.770 93 A CB -0.016 19.150 19.000 0.278 0.000 1.011 93 A HN 0.051 nan 8.150 nan 0.000 0.494 94 R N 0.806 121.336 120.500 0.051 0.000 2.317 94 R HA 0.112 4.450 4.340 -0.002 0.000 0.208 94 R C 0.128 176.486 176.300 0.097 0.000 0.914 94 R CA 0.883 57.023 56.100 0.067 0.000 1.060 94 R CB -0.018 30.300 30.300 0.030 0.000 1.015 94 R HN 0.855 nan 8.270 nan 0.000 0.498 95 S N -1.482 114.259 115.700 0.068 0.000 2.587 95 S HA 0.103 4.572 4.470 -0.002 0.000 0.269 95 S C 0.276 174.694 174.600 -0.303 0.000 1.154 95 S CA -0.924 57.267 58.200 -0.016 0.000 0.824 95 S CB 1.089 64.272 63.200 -0.027 0.000 1.118 95 S HN -0.018 nan 8.310 nan 0.000 0.462 96 L N 1.482 122.346 121.223 -0.599 0.000 2.043 96 L HA -0.016 4.323 4.340 -0.002 0.000 0.212 96 L C 2.171 178.849 176.870 -0.319 0.000 1.075 96 L CA 2.349 56.701 54.840 -0.814 0.000 0.752 96 L CB -1.277 40.450 42.059 -0.552 0.000 0.891 96 L HN 0.876 nan 8.230 nan 0.000 0.432 97 E N 0.225 120.313 120.200 -0.188 0.000 2.118 97 E HA -0.237 4.111 4.350 -0.002 0.000 0.195 97 E C 1.938 178.497 176.600 -0.069 0.000 0.992 97 E CA 1.670 58.007 56.400 -0.106 0.000 0.804 97 E CB -0.278 29.379 29.700 -0.072 0.000 0.741 97 E HN 0.856 nan 8.360 nan 0.000 0.458 98 E N -0.422 119.752 120.200 -0.044 0.000 2.481 98 E HA -0.007 4.341 4.350 -0.002 0.000 0.198 98 E C -0.159 176.474 176.600 0.055 0.000 1.027 98 E CA -0.468 55.929 56.400 -0.004 0.000 0.900 98 E CB -0.156 29.546 29.700 0.003 0.000 0.993 98 E HN 0.108 nan 8.360 nan 0.000 0.482 99 F N 2.464 122.333 119.950 -0.135 0.000 2.533 99 F HA 0.191 4.716 4.527 -0.003 0.000 0.378 99 F C 0.487 176.308 175.800 0.035 0.000 1.070 99 F CA -0.057 57.908 58.000 -0.058 0.000 1.172 99 F CB 0.876 39.743 39.000 -0.221 0.000 1.085 99 F HN -0.059 nan 8.300 nan 0.000 0.552 100 N N 2.522 121.075 118.700 -0.245 0.000 1.952 100 N HA 0.046 4.785 4.740 -0.002 0.000 0.231 100 N C -1.390 173.976 175.510 -0.240 0.000 1.378 100 N CA 0.039 52.965 53.050 -0.208 0.000 0.828 100 N CB 0.606 39.047 38.487 -0.076 0.000 1.097 100 N HN 0.574 nan 8.380 nan 0.000 0.476 101 D N 0.355 120.640 120.400 -0.191 0.000 2.481 101 D HA 0.403 5.042 4.640 -0.002 0.000 0.244 101 D C -0.805 175.440 176.300 -0.091 0.000 1.057 101 D CA -0.376 53.500 54.000 -0.207 0.000 0.848 101 D CB 3.179 43.917 40.800 -0.103 0.000 1.388 101 D HN -0.256 nan 8.370 nan 0.000 0.475 102 V N 2.383 122.125 119.914 -0.287 0.000 2.531 102 V HA 0.311 4.429 4.120 -0.002 0.000 0.301 102 V C -1.266 174.562 176.094 -0.443 0.000 1.034 102 V CA -0.720 61.495 62.300 -0.142 0.000 0.865 102 V CB 1.290 33.044 31.823 -0.114 0.000 0.995 102 V HN 0.423 nan 8.190 nan 0.000 0.424 103 Y N 4.683 124.694 120.300 -0.481 0.000 2.364 103 Y HA 0.698 5.247 4.550 -0.003 0.000 0.340 103 Y C -0.117 175.382 175.900 -0.668 0.000 0.975 103 Y CA -0.829 56.834 58.100 -0.727 0.000 1.089 103 Y CB 1.755 39.392 38.460 -1.371 0.000 1.192 103 Y HN 0.431 nan 8.280 nan 0.000 0.454 104 L N 4.252 125.281 121.223 -0.323 0.000 2.322 104 L HA 0.719 5.057 4.340 -0.002 0.000 0.281 104 L C -0.872 175.873 176.870 -0.208 0.000 1.014 104 L CA -1.041 53.640 54.840 -0.264 0.000 0.815 104 L CB 1.433 43.371 42.059 -0.202 0.000 1.247 104 L HN 0.299 nan 8.230 nan 0.000 0.421 105 V N 1.715 121.509 119.914 -0.199 0.000 2.448 105 V HA 0.662 4.781 4.120 -0.002 0.000 0.295 105 V C 0.251 176.279 176.094 -0.111 0.000 1.025 105 V CA -0.349 61.864 62.300 -0.144 0.000 0.859 105 V CB 1.705 33.448 31.823 -0.135 0.000 0.988 105 V HN 0.954 nan 8.190 nan 0.000 0.431 106 T N 0.448 114.952 114.554 -0.084 0.000 2.831 106 T HA 0.528 4.876 4.350 -0.002 0.000 0.287 106 T C -0.235 174.418 174.700 -0.078 0.000 1.070 106 T CA -0.809 61.238 62.100 -0.088 0.000 1.010 106 T CB 1.362 70.213 68.868 -0.028 0.000 1.264 106 T HN 0.535 nan 8.240 nan 0.000 0.532 107 H N -0.213 118.878 119.070 0.035 0.000 2.836 107 H HA 0.396 4.951 4.556 -0.002 0.000 0.368 107 H C -0.458 174.888 175.328 0.030 0.000 1.164 107 H CA -0.107 55.963 56.048 0.037 0.000 1.425 107 H CB 0.777 30.559 29.762 0.035 0.000 1.414 107 H HN 0.477 nan 8.280 nan 0.000 0.614 108 L N 2.503 123.837 121.223 0.186 0.000 2.341 108 L HA 0.332 4.670 4.340 -0.002 0.000 0.278 108 L C -0.876 176.050 176.870 0.093 0.000 1.005 108 L CA -0.549 54.356 54.840 0.109 0.000 0.818 108 L CB 1.273 43.388 42.059 0.094 0.000 1.259 108 L HN 0.422 nan 8.230 nan 0.000 0.418 109 M N 2.626 122.261 119.600 0.059 0.000 2.537 109 M HA 0.496 4.974 4.480 -0.002 0.000 0.324 109 M C 1.098 177.414 176.300 0.026 0.000 1.187 109 M CA -0.018 55.302 55.300 0.034 0.000 0.993 109 M CB 1.927 34.537 32.600 0.018 0.000 1.666 109 M HN 0.620 nan 8.290 nan 0.000 0.461 110 G N 0.497 109.308 108.800 0.019 0.000 2.572 110 G HA2 0.443 4.401 3.960 -0.002 0.000 0.216 110 G HA3 0.443 4.401 3.960 -0.002 0.000 0.216 110 G C 0.164 175.068 174.900 0.006 0.000 1.133 110 G CA 0.671 45.780 45.100 0.015 0.000 0.791 110 G HN 0.835 nan 8.290 nan 0.000 0.538 111 A N -0.091 122.729 122.820 -0.001 0.000 2.602 111 A HA 0.625 4.944 4.320 -0.002 0.000 0.290 111 A C -1.551 176.024 177.584 -0.014 0.000 1.114 111 A CA -0.367 51.666 52.037 -0.007 0.000 0.683 111 A CB 1.183 20.176 19.000 -0.011 0.000 1.281 111 A HN 0.182 nan 8.150 nan 0.000 0.416 112 D N -0.788 119.600 120.400 -0.019 0.000 2.442 112 D HA 0.473 5.112 4.640 -0.002 0.000 0.254 112 D C 0.668 176.947 176.300 -0.035 0.000 1.069 112 D CA -0.680 53.302 54.000 -0.029 0.000 1.017 112 D CB 0.548 41.329 40.800 -0.033 0.000 1.172 112 D HN 0.250 nan 8.370 nan 0.000 0.561 113 L N 0.515 121.709 121.223 -0.048 0.000 2.191 113 L HA -0.046 4.292 4.340 -0.002 0.000 0.212 113 L C 1.621 178.470 176.870 -0.035 0.000 1.103 113 L CA 1.646 56.456 54.840 -0.050 0.000 0.769 113 L CB -1.309 40.707 42.059 -0.072 0.000 0.908 113 L HN 0.555 nan 8.230 nan 0.000 0.438 114 N N -0.298 118.381 118.700 -0.035 0.000 2.069 114 N HA -0.207 4.532 4.740 -0.002 0.000 0.191 114 N C 1.553 177.064 175.510 0.001 0.000 1.031 114 N CA 1.916 54.961 53.050 -0.009 0.000 0.852 114 N CB -0.134 38.346 38.487 -0.012 0.000 1.018 114 N HN 0.522 nan 8.380 nan 0.000 0.423 115 N N -0.469 118.227 118.700 -0.007 0.000 2.069 115 N HA -0.137 4.602 4.740 -0.002 0.000 0.191 115 N C 1.247 176.752 175.510 -0.007 0.000 1.031 115 N CA 1.045 54.093 53.050 -0.004 0.000 0.852 115 N CB -0.099 38.383 38.487 -0.007 0.000 1.018 115 N HN 0.133 nan 8.380 nan 0.000 0.423 116 I N 1.042 121.602 120.570 -0.017 0.000 2.091 116 I HA -0.223 3.945 4.170 -0.002 0.000 0.239 116 I C 2.266 178.375 176.117 -0.012 0.000 1.061 116 I CA 0.981 62.266 61.300 -0.024 0.000 1.317 116 I CB -1.087 36.890 38.000 -0.038 0.000 1.031 116 I HN -0.013 nan 8.210 nan 0.000 0.401 117 V N 0.332 120.245 119.914 -0.002 0.000 2.332 117 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 117 V C 1.606 177.711 176.094 0.018 0.000 1.055 117 V CA 1.307 63.615 62.300 0.013 0.000 1.038 117 V CB -0.835 31.003 31.823 0.025 0.000 0.651 117 V HN 0.372 nan 8.190 nan 0.000 0.450 121 K N 1.589 122.009 120.400 0.033 0.000 2.248 121 K HA 0.441 4.760 4.320 -0.002 0.000 0.281 121 K C -0.774 175.895 176.600 0.115 0.000 1.054 121 K CA -0.167 56.158 56.287 0.064 0.000 0.903 121 K CB 0.674 33.214 32.500 0.067 0.000 1.077 121 K HN 0.311 nan 8.250 nan 0.000 0.474 122 L N 3.885 125.188 121.223 0.133 0.000 2.257 122 L HA 0.196 4.535 4.340 -0.002 0.000 0.290 122 L C 0.895 177.921 176.870 0.259 0.000 1.044 122 L CA -0.665 54.327 54.840 0.253 0.000 0.810 122 L CB 1.012 43.167 42.059 0.160 0.000 1.193 122 L HN 0.764 nan 8.230 nan 0.000 0.425 123 T N -2.192 112.555 114.554 0.321 0.000 2.766 123 T HA 0.002 4.350 4.350 -0.002 0.000 0.295 123 T C 0.843 175.581 174.700 0.064 0.000 1.024 123 T CA -0.517 61.622 62.100 0.065 0.000 1.018 123 T CB 1.271 70.063 68.868 -0.127 0.000 1.002 123 T HN 0.614 nan 8.240 nan 0.000 0.532 124 D N -0.212 120.218 120.400 0.051 0.000 2.182 124 D HA -0.154 4.484 4.640 -0.002 0.000 0.201 124 D C 1.633 177.975 176.300 0.069 0.000 0.986 124 D CA 1.468 55.529 54.000 0.102 0.000 0.847 124 D CB -0.325 40.540 40.800 0.108 0.000 0.942 124 D HN 0.799 nan 8.370 nan 0.000 0.467 125 D N -1.667 118.720 120.400 -0.021 0.000 2.144 125 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 125 D C 1.700 178.053 176.300 0.087 0.000 0.978 125 D CA 1.228 55.225 54.000 -0.004 0.000 0.833 125 D CB -0.078 40.671 40.800 -0.085 0.000 0.961 125 D HN 0.437 nan 8.370 nan 0.000 0.470 126 H N -1.027 118.124 119.070 0.136 0.000 2.321 126 H HA -0.062 4.493 4.556 -0.002 0.000 0.300 126 H C 2.258 177.677 175.328 0.152 0.000 1.087 126 H CA 1.212 57.353 56.048 0.155 0.000 1.319 126 H CB 0.068 29.899 29.762 0.115 0.000 1.379 126 H HN 0.012 nan 8.280 nan 0.000 0.501 127 V N 1.104 121.174 119.914 0.260 0.000 2.287 127 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 127 V C 2.210 178.457 176.094 0.255 0.000 1.053 127 V CA 1.945 64.385 62.300 0.234 0.000 1.027 127 V CB -0.597 31.369 31.823 0.237 0.000 0.646 127 V HN 0.481 nan 8.190 nan 0.000 0.447 128 Q N -1.091 118.811 119.800 0.171 0.000 2.045 128 Q HA -0.263 4.076 4.340 -0.002 0.000 0.206 128 Q C 2.204 178.342 176.000 0.230 0.000 0.991 128 Q CA 2.372 58.238 55.803 0.106 0.000 0.851 128 Q CB -0.379 28.338 28.738 -0.035 0.000 0.911 128 Q HN 0.629 nan 8.270 nan 0.000 0.418 129 F N 1.012 120.867 119.950 -0.159 0.000 2.134 129 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 129 F C 1.782 177.499 175.800 -0.139 0.000 1.097 129 F CA 1.239 58.939 58.000 -0.501 0.000 1.264 129 F CB -0.321 38.407 39.000 -0.453 0.000 1.001 129 F HN -0.019 nan 8.300 nan 0.000 0.479 130 L N -0.438 120.728 121.223 -0.095 0.000 2.027 130 L HA -0.240 4.099 4.340 -0.002 0.000 0.206 130 L C 2.459 179.260 176.870 -0.115 0.000 1.074 130 L CA 0.741 55.468 54.840 -0.188 0.000 0.745 130 L CB -0.668 41.362 42.059 -0.048 0.000 0.898 130 L HN 0.085 nan 8.230 nan 0.000 0.433 131 I N -0.924 119.682 120.570 0.060 0.000 2.286 131 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 131 I C 2.469 178.558 176.117 -0.047 0.000 1.115 131 I CA 1.525 62.890 61.300 0.108 0.000 1.392 131 I CB -1.260 36.946 38.000 0.343 0.000 1.065 131 I HN 0.274 nan 8.210 nan 0.000 0.418 132 Y N 2.139 122.312 120.300 -0.212 0.000 2.165 132 Y HA -0.272 4.277 4.550 -0.002 0.000 0.286 132 Y C 2.669 178.338 175.900 -0.385 0.000 1.155 132 Y CA 1.895 59.649 58.100 -0.577 0.000 1.164 132 Y CB -0.293 37.954 38.460 -0.355 0.000 0.978 132 Y HN 0.252 nan 8.280 nan 0.000 0.513 133 Q N -0.255 119.332 119.800 -0.356 0.000 2.123 133 Q HA -0.106 4.233 4.340 -0.002 0.000 0.199 133 Q C 2.313 178.111 176.000 -0.336 0.000 0.966 133 Q CA 1.731 57.298 55.803 -0.393 0.000 0.845 133 Q CB -0.087 28.401 28.738 -0.416 0.000 0.907 133 Q HN 0.555 nan 8.270 nan 0.000 0.439 134 I N 0.495 120.900 120.570 -0.275 0.000 2.226 134 I HA -0.285 3.883 4.170 -0.002 0.000 0.245 134 I C 2.049 178.013 176.117 -0.254 0.000 1.100 134 I CA 1.093 62.264 61.300 -0.214 0.000 1.374 134 I CB -0.125 37.787 38.000 -0.146 0.000 1.057 134 I HN 0.196 nan 8.210 nan 0.000 0.413 135 L N 0.077 121.112 121.223 -0.313 0.000 2.109 135 L HA -0.163 4.175 4.340 -0.002 0.000 0.207 135 L C 2.747 179.398 176.870 -0.366 0.000 1.086 135 L CA 1.058 55.708 54.840 -0.318 0.000 0.760 135 L CB -0.470 41.376 42.059 -0.355 0.000 0.910 135 L HN 0.202 nan 8.230 nan 0.000 0.437 136 R N 0.194 120.399 120.500 -0.492 0.000 2.066 136 R HA -0.132 4.206 4.340 -0.002 0.000 0.232 136 R C 2.246 178.362 176.300 -0.308 0.000 1.131 136 R CA 1.499 57.367 56.100 -0.386 0.000 0.955 136 R CB -0.472 29.525 30.300 -0.506 0.000 0.851 136 R HN 0.356 nan 8.270 nan 0.000 0.432 137 G N 1.092 109.694 108.800 -0.330 0.000 2.421 137 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.216 137 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.216 137 G C 1.480 176.125 174.900 -0.426 0.000 1.171 137 G CA 0.676 45.492 45.100 -0.473 0.000 0.775 137 G HN 0.236 nan 8.290 nan 0.000 0.543 138 L N 0.224 121.226 121.223 -0.368 0.000 2.083 138 L HA -0.069 4.270 4.340 -0.002 0.000 0.209 138 L C 2.823 179.401 176.870 -0.487 0.000 1.083 138 L CA 1.508 56.050 54.840 -0.496 0.000 0.752 138 L CB -0.362 41.384 42.059 -0.521 0.000 0.899 138 L HN 0.254 nan 8.230 nan 0.000 0.433 139 K N -0.172 120.052 120.400 -0.293 0.000 2.044 139 K HA -0.298 4.021 4.320 -0.002 0.000 0.210 139 K C 2.288 178.829 176.600 -0.097 0.000 1.049 139 K CA 2.107 58.313 56.287 -0.135 0.000 0.927 139 K CB -0.367 32.091 32.500 -0.070 0.000 0.713 139 K HN 0.183 nan 8.250 nan 0.000 0.443 140 Y N 1.304 121.418 120.300 -0.311 0.000 2.089 140 Y HA -0.213 4.335 4.550 -0.002 0.000 0.282 140 Y C 1.961 177.723 175.900 -0.229 0.000 1.139 140 Y CA 1.923 59.852 58.100 -0.284 0.000 1.123 140 Y CB -0.272 37.839 38.460 -0.581 0.000 0.980 140 Y HN 0.024 nan 8.280 nan 0.000 0.493 141 I N -0.125 120.323 120.570 -0.204 0.000 2.091 141 I HA -0.447 3.722 4.170 -0.002 0.000 0.239 141 I C 2.330 178.401 176.117 -0.077 0.000 1.061 141 I CA 2.188 63.336 61.300 -0.253 0.000 1.317 141 I CB -0.760 37.042 38.000 -0.330 0.000 1.031 141 I HN 0.369 nan 8.210 nan 0.000 0.401 142 H N -0.170 118.832 119.070 -0.113 0.000 2.457 142 H HA -0.139 4.416 4.556 -0.002 0.000 0.297 142 H C 2.454 177.747 175.328 -0.057 0.000 1.092 142 H CA 1.128 57.145 56.048 -0.051 0.000 1.309 142 H CB 0.003 29.756 29.762 -0.016 0.000 1.382 142 H HN 0.442 nan 8.280 nan 0.000 0.535 143 S N 0.359 116.066 115.700 0.012 0.000 2.453 143 S HA 0.025 4.493 4.470 -0.002 0.000 0.231 143 S C 1.959 176.532 174.600 -0.045 0.000 1.005 143 S CA 0.488 58.671 58.200 -0.029 0.000 0.949 143 S CB 0.207 63.360 63.200 -0.078 0.000 0.774 143 S HN 0.387 nan 8.310 nan 0.000 0.510 144 A N 1.082 123.853 122.820 -0.083 0.000 2.379 144 A HA 0.303 4.622 4.320 -0.002 0.000 0.236 144 A C 0.313 177.945 177.584 0.081 0.000 1.272 144 A CA 0.116 52.146 52.037 -0.012 0.000 0.886 144 A CB -0.347 18.589 19.000 -0.106 0.000 0.962 144 A HN 0.384 nan 8.150 nan 0.000 0.504 145 D N -0.715 119.721 120.400 0.060 0.000 2.772 145 D HA -0.154 4.485 4.640 -0.002 0.000 0.233 145 D C -0.351 176.015 176.300 0.110 0.000 1.143 145 D CA 1.037 55.083 54.000 0.078 0.000 0.700 145 D CB -1.363 39.481 40.800 0.072 0.000 1.076 145 D HN 0.541 nan 8.370 nan 0.000 0.430 146 I N 0.542 121.172 120.570 0.101 0.000 2.441 146 I HA 0.412 4.581 4.170 -0.002 0.000 0.295 146 I C 0.746 176.969 176.117 0.176 0.000 0.994 146 I CA -0.807 60.568 61.300 0.124 0.000 1.144 146 I CB 1.662 39.690 38.000 0.046 0.000 1.314 146 I HN -0.140 nan 8.210 nan 0.000 0.445 147 I N 4.538 125.220 120.570 0.187 0.000 2.493 147 I HA 0.236 4.405 4.170 -0.002 0.000 0.298 147 I C 0.959 177.243 176.117 0.277 0.000 0.998 147 I CA -0.585 60.853 61.300 0.230 0.000 1.137 147 I CB 1.709 39.827 38.000 0.197 0.000 1.310 147 I HN 0.645 nan 8.210 nan 0.000 0.445 148 H N 5.446 124.657 119.070 0.236 0.000 2.284 148 H HA 0.060 4.615 4.556 -0.002 0.000 0.304 148 H C 1.620 177.030 175.328 0.137 0.000 1.069 148 H CA 2.028 58.202 56.048 0.211 0.000 1.327 148 H CB 0.397 30.270 29.762 0.185 0.000 1.387 148 H HN 0.668 nan 8.280 nan 0.000 0.498 149 R N -0.753 119.947 120.500 0.333 0.000 3.769 149 R HA -0.195 4.144 4.340 -0.002 0.000 0.443 149 R C -0.498 175.881 176.300 0.130 0.000 0.647 149 R CA 1.598 57.779 56.100 0.135 0.000 1.563 149 R CB -1.431 28.929 30.300 0.101 0.000 2.174 149 R HN 0.426 nan 8.270 nan 0.000 0.403 150 D N 0.353 120.941 120.400 0.313 0.000 2.945 150 D HA 0.191 4.830 4.640 -0.002 0.000 0.366 150 D C -1.115 175.021 176.300 -0.272 0.000 1.352 150 D CA -0.359 53.703 54.000 0.104 0.000 0.810 150 D CB 0.371 41.315 40.800 0.240 0.000 1.170 150 D HN 0.090 nan 8.370 nan 0.000 0.461 151 L N 2.165 123.052 121.223 -0.560 0.000 2.410 151 L HA 0.312 4.651 4.340 -0.002 0.000 0.273 151 L C 0.059 176.706 176.870 -0.371 0.000 1.144 151 L CA 0.709 55.130 54.840 -0.700 0.000 0.863 151 L CB -0.056 41.734 42.059 -0.448 0.000 1.140 151 L HN 0.174 nan 8.230 nan 0.000 0.463 152 K N 3.187 123.342 120.400 -0.407 0.000 2.578 152 K HA 0.518 4.836 4.320 -0.002 0.000 0.287 152 K C -2.754 173.561 176.600 -0.474 0.000 1.010 152 K CA -1.639 54.272 56.287 -0.626 0.000 0.889 152 K CB 0.794 32.954 32.500 -0.566 0.000 1.514 152 K HN 0.024 nan 8.250 nan 0.000 0.424 153 P HA -0.203 nan 4.420 nan 0.000 0.218 153 P C 1.221 178.420 177.300 -0.168 0.000 1.148 153 P CA 1.704 64.642 63.100 -0.271 0.000 0.822 153 P CB 0.075 31.653 31.700 -0.203 0.000 0.784 154 S N -0.548 115.054 115.700 -0.164 0.000 2.515 154 S HA -0.091 4.377 4.470 -0.002 0.000 0.231 154 S C 1.121 175.678 174.600 -0.072 0.000 0.987 154 S CA 0.831 58.974 58.200 -0.094 0.000 0.936 154 S CB -1.281 61.874 63.200 -0.076 0.000 0.766 154 S HN 0.223 nan 8.310 nan 0.000 0.528 155 N N 0.763 119.415 118.700 -0.080 0.000 2.401 155 N HA 0.307 5.045 4.740 -0.002 0.000 0.264 155 N C -0.791 174.715 175.510 -0.006 0.000 1.238 155 N CA -0.402 52.637 53.050 -0.019 0.000 0.889 155 N CB -0.161 38.357 38.487 0.052 0.000 1.196 155 N HN 0.362 nan 8.380 nan 0.000 0.511 156 L N 0.715 121.909 121.223 -0.048 0.000 2.318 156 L HA 0.717 5.056 4.340 -0.002 0.000 0.277 156 L C -0.218 176.629 176.870 -0.039 0.000 1.008 156 L CA -1.003 53.810 54.840 -0.045 0.000 0.846 156 L CB 1.448 43.458 42.059 -0.082 0.000 1.220 156 L HN 0.144 nan 8.230 nan 0.000 0.423 157 A N 3.871 126.679 122.820 -0.020 0.000 2.327 157 A HA 0.807 5.126 4.320 -0.002 0.000 0.283 157 A C -0.403 177.163 177.584 -0.030 0.000 1.127 157 A CA -0.366 51.660 52.037 -0.017 0.000 0.810 157 A CB 1.057 20.059 19.000 0.003 0.000 1.066 157 A HN 0.412 nan 8.150 nan 0.000 0.492 158 V N 3.241 123.139 119.914 -0.028 0.000 2.686 158 V HA 0.311 4.429 4.120 -0.002 0.000 0.306 158 V C -0.417 175.667 176.094 -0.017 0.000 1.065 158 V CA -0.987 61.292 62.300 -0.035 0.000 0.894 158 V CB 1.877 33.673 31.823 -0.044 0.000 1.004 158 V HN 1.126 nan 8.190 nan 0.000 0.424 159 N N 2.723 121.416 118.700 -0.012 0.000 2.405 159 N HA 0.203 4.942 4.740 -0.002 0.000 0.269 159 N C 0.988 176.506 175.510 0.013 0.000 1.249 159 N CA -0.247 52.804 53.050 0.002 0.000 0.974 159 N CB 0.330 38.816 38.487 -0.002 0.000 1.204 159 N HN 0.782 nan 8.380 nan 0.000 0.565 160 E N -1.478 118.732 120.200 0.017 0.000 2.265 160 E HA -0.147 4.201 4.350 -0.002 0.000 0.196 160 E C -0.557 176.064 176.600 0.034 0.000 0.996 160 E CA 0.731 57.142 56.400 0.019 0.000 0.832 160 E CB -0.308 29.403 29.700 0.018 0.000 0.756 160 E HN 0.547 nan 8.360 nan 0.000 0.491 164 L N 1.933 123.059 121.223 -0.161 0.000 2.362 164 L HA 0.664 5.003 4.340 -0.002 0.000 0.271 164 L C -1.539 175.276 176.870 -0.091 0.000 1.002 164 L CA -0.439 54.319 54.840 -0.135 0.000 0.818 164 L CB 1.272 43.211 42.059 -0.201 0.000 1.298 164 L HN 0.425 nan 8.230 nan 0.000 0.420 165 K N 5.198 125.571 120.400 -0.046 0.000 2.422 165 K HA 0.538 4.857 4.320 -0.002 0.000 0.251 165 K C -1.290 175.328 176.600 0.029 0.000 0.933 165 K CA -0.670 55.617 56.287 -0.001 0.000 0.798 165 K CB 2.547 35.067 32.500 0.033 0.000 1.238 165 K HN 0.514 nan 8.250 nan 0.000 0.428 166 I N 4.430 125.042 120.570 0.071 0.000 2.395 166 I HA 0.245 4.414 4.170 -0.002 0.000 0.289 166 I C -0.187 176.110 176.117 0.300 0.000 1.023 166 I CA -0.525 60.873 61.300 0.164 0.000 1.350 166 I CB 0.367 38.466 38.000 0.165 0.000 1.409 166 I HN 0.285 nan 8.210 nan 0.000 0.507 167 L N 4.895 126.248 121.223 0.218 0.000 2.303 167 L HA 0.541 4.880 4.340 -0.002 0.000 0.266 167 L C 0.015 176.850 176.870 -0.059 0.000 1.011 167 L CA -0.765 54.104 54.840 0.049 0.000 0.818 167 L CB 1.217 43.268 42.059 -0.013 0.000 1.326 167 L HN 0.515 nan 8.230 nan 0.000 0.435 168 D N -0.152 119.979 120.400 -0.449 0.000 3.076 168 D HA -0.197 4.442 4.640 -0.002 0.000 0.218 168 D C -0.285 175.559 176.300 -0.760 0.000 1.156 168 D CA 1.089 54.800 54.000 -0.482 0.000 0.921 168 D CB -1.284 39.412 40.800 -0.173 0.000 1.113 168 D HN 0.375 nan 8.370 nan 0.000 0.418 169 F N -1.488 118.074 119.950 -0.647 0.000 2.440 169 F HA 0.488 5.014 4.527 -0.002 0.000 0.323 169 F C 1.850 177.460 175.800 -0.316 0.000 1.192 169 F CA -0.312 57.202 58.000 -0.811 0.000 1.252 169 F CB 0.196 38.963 39.000 -0.388 0.000 1.214 169 F HN 0.010 nan 8.300 nan 0.000 0.578 170 G N 0.728 109.557 108.800 0.047 0.000 2.168 170 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.257 170 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.257 170 G C -0.325 174.616 174.900 0.067 0.000 0.997 170 G CA 0.482 45.657 45.100 0.124 0.000 0.708 170 G HN 0.695 nan 8.290 nan 0.000 0.520 175 T N -1.373 113.245 114.554 0.106 0.000 2.814 175 T HA 0.109 4.458 4.350 -0.002 0.000 0.284 175 T C 0.903 175.645 174.700 0.071 0.000 0.998 175 T CA -0.352 61.790 62.100 0.070 0.000 0.935 175 T CB 1.014 69.907 68.868 0.043 0.000 1.167 175 T HN 0.383 nan 8.240 nan 0.000 0.545 176 D N 0.256 120.686 120.400 0.050 0.000 2.078 176 D HA -0.101 4.537 4.640 -0.002 0.000 0.193 176 D C 1.722 178.053 176.300 0.051 0.000 0.990 176 D CA 1.590 55.619 54.000 0.048 0.000 0.827 176 D CB -0.635 40.177 40.800 0.021 0.000 0.975 176 D HN 0.751 nan 8.370 nan 0.000 0.451 177 D N 0.521 120.942 120.400 0.036 0.000 2.149 177 D HA -0.190 4.449 4.640 -0.002 0.000 0.194 177 D C 1.811 178.124 176.300 0.022 0.000 1.001 177 D CA 1.194 55.211 54.000 0.028 0.000 0.849 177 D CB -0.038 40.775 40.800 0.021 0.000 0.939 177 D HN 0.038 nan 8.370 nan 0.000 0.449 178 E N -1.093 119.125 120.200 0.030 0.000 2.118 178 E HA -0.122 4.226 4.350 -0.002 0.000 0.195 178 E C 1.696 178.259 176.600 -0.062 0.000 0.992 178 E CA 0.959 57.366 56.400 0.012 0.000 0.804 178 E CB -0.012 29.752 29.700 0.108 0.000 0.741 178 E HN 0.349 nan 8.360 nan 0.000 0.458 179 M N 0.234 119.816 119.600 -0.030 0.000 2.561 179 M HA 0.082 4.560 4.480 -0.002 0.000 0.238 179 M C 0.127 176.408 176.300 -0.031 0.000 1.131 179 M CA 0.480 55.733 55.300 -0.078 0.000 1.046 179 M CB -0.147 32.452 32.600 -0.001 0.000 1.532 179 M HN -0.148 nan 8.290 nan 0.000 0.497 180 T N 1.123 115.693 114.554 0.027 0.000 2.856 180 T HA 0.543 4.891 4.350 -0.002 0.000 0.292 180 T C 0.839 175.556 174.700 0.029 0.000 0.980 180 T CA 0.617 62.763 62.100 0.075 0.000 1.091 180 T CB 1.438 70.347 68.868 0.068 0.000 0.936 180 T HN 0.649 nan 8.240 nan 0.000 0.503 181 G N 2.035 110.880 108.800 0.075 0.000 2.527 181 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.227 181 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.227 181 G C -0.738 174.258 174.900 0.160 0.000 1.291 181 G CA -0.434 44.733 45.100 0.112 0.000 0.904 181 G HN 0.763 nan 8.290 nan 0.000 0.577 182 Y N 1.768 122.111 120.300 0.071 0.000 2.714 182 Y HA 0.499 5.048 4.550 -0.002 0.000 0.333 182 Y C 0.689 176.591 175.900 0.003 0.000 1.220 182 Y CA -0.058 58.164 58.100 0.204 0.000 1.513 182 Y CB 0.027 38.625 38.460 0.231 0.000 1.435 182 Y HN 1.160 nan 8.280 nan 0.000 0.489 183 V N 1.431 121.000 119.914 -0.576 0.000 2.733 183 V HA 0.699 4.817 4.120 -0.002 0.000 0.306 183 V C 0.533 175.554 176.094 -1.789 0.000 1.084 183 V CA -0.410 61.313 62.300 -0.961 0.000 0.905 183 V CB 1.001 32.547 31.823 -0.461 0.000 1.010 183 V HN 0.518 nan 8.190 nan 0.000 0.424 184 A N 2.804 124.547 122.820 -1.795 0.000 2.076 184 A HA -0.092 4.226 4.320 -0.002 0.000 0.220 184 A C 2.065 179.350 177.584 -0.498 0.000 1.160 184 A CA 2.511 53.860 52.037 -1.146 0.000 0.653 184 A CB -0.888 17.869 19.000 -0.405 0.000 0.801 184 A HN 1.674 nan 8.150 nan 0.000 0.455 185 T N -3.388 110.853 114.554 -0.522 0.000 2.977 185 T HA -0.072 4.276 4.350 -0.002 0.000 0.271 185 T C 1.685 176.169 174.700 -0.359 0.000 1.105 185 T CA 1.391 63.240 62.100 -0.418 0.000 1.116 185 T CB -0.128 68.458 68.868 -0.469 0.000 0.878 185 T HN 0.523 nan 8.240 nan 0.000 0.509 186 R N -1.525 118.732 120.500 -0.405 0.000 2.394 186 R HA 0.177 4.515 4.340 -0.002 0.000 0.220 186 R C 1.180 177.414 176.300 -0.110 0.000 0.887 186 R CA -0.235 55.698 56.100 -0.279 0.000 1.034 186 R CB 0.246 30.333 30.300 -0.356 0.000 1.179 186 R HN 0.363 nan 8.270 nan 0.000 0.561 187 W N 0.097 121.275 121.300 -0.203 0.000 2.468 187 W HA -0.086 4.573 4.660 -0.002 0.000 0.262 187 W C 0.566 176.828 176.519 -0.428 0.000 1.241 187 W CA 0.605 57.726 57.345 -0.374 0.000 1.232 187 W CB -0.435 28.641 29.460 -0.640 0.000 1.124 187 W HN 0.143 nan 8.180 nan 0.000 0.597 188 Y N -0.337 120.103 120.300 0.233 0.000 2.507 188 Y HA 0.246 4.794 4.550 -0.002 0.000 0.254 188 Y C 1.119 177.169 175.900 0.249 0.000 1.171 188 Y CA -0.414 57.819 58.100 0.223 0.000 1.238 188 Y CB -0.200 38.318 38.460 0.097 0.000 1.148 188 Y HN -0.429 nan 8.280 nan 0.000 0.525 189 R N 1.497 122.139 120.500 0.237 0.000 2.340 189 R HA 0.480 4.818 4.340 -0.002 0.000 0.300 189 R C 0.299 176.565 176.300 -0.057 0.000 1.069 189 R CA -0.287 55.853 56.100 0.068 0.000 0.984 189 R CB 0.755 31.003 30.300 -0.086 0.000 1.003 189 R HN 0.172 nan 8.270 nan 0.000 0.459 190 A N 5.371 128.048 122.820 -0.237 0.000 2.531 190 A HA 0.151 4.470 4.320 -0.002 0.000 0.236 190 A C -1.186 175.912 177.584 -0.811 0.000 1.062 190 A CA -0.932 50.611 52.037 -0.824 0.000 0.760 190 A CB 0.007 18.734 19.000 -0.456 0.000 0.995 190 A HN 0.464 nan 8.150 nan 0.000 0.501 191 P HA -0.179 nan 4.420 nan 0.000 0.218 191 P C 1.149 177.715 177.300 -1.224 0.000 1.149 191 P CA 1.465 63.947 63.100 -1.029 0.000 0.817 191 P CB 0.035 31.073 31.700 -1.103 0.000 0.785 192 E N 0.132 119.734 120.200 -0.996 0.000 2.204 192 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 192 E C 2.034 178.391 176.600 -0.406 0.000 0.990 192 E CA 0.901 56.906 56.400 -0.657 0.000 0.821 192 E CB -1.094 28.565 29.700 -0.068 0.000 0.750 192 E HN 0.311 nan 8.360 nan 0.000 0.477 193 I N -0.202 120.121 120.570 -0.411 0.000 2.867 193 I HA -0.023 4.146 4.170 -0.002 0.000 0.265 193 I C 2.599 178.559 176.117 -0.261 0.000 1.162 193 I CA 0.160 61.273 61.300 -0.313 0.000 1.471 193 I CB 0.051 37.754 38.000 -0.495 0.000 1.123 193 I HN 0.045 nan 8.210 nan 0.000 0.440 194 M N 0.489 119.892 119.600 -0.328 0.000 2.117 194 M HA -0.179 4.299 4.480 -0.002 0.000 0.262 194 M C 1.080 177.319 176.300 -0.101 0.000 1.065 194 M CA 1.925 57.102 55.300 -0.204 0.000 1.114 194 M CB 0.118 32.560 32.600 -0.264 0.000 1.361 194 M HN 0.191 nan 8.290 nan 0.000 0.408 195 L N -0.452 120.597 121.223 -0.289 0.000 2.965 195 L HA 0.218 4.557 4.340 -0.002 0.000 0.254 195 L C 0.428 177.274 176.870 -0.039 0.000 1.220 195 L CA -0.260 54.491 54.840 -0.148 0.000 1.023 195 L CB -0.581 41.394 42.059 -0.141 0.000 1.355 195 L HN 0.428 nan 8.230 nan 0.000 0.545 196 N N 0.347 119.013 118.700 -0.055 0.000 2.686 196 N HA -0.235 4.503 4.740 -0.002 0.000 0.261 196 N C 0.541 176.195 175.510 0.240 0.000 1.001 196 N CA -0.029 53.071 53.050 0.084 0.000 0.764 196 N CB -0.205 38.333 38.487 0.085 0.000 0.898 196 N HN 0.422 nan 8.380 nan 0.000 0.544 197 W N 0.319 121.643 121.300 0.040 0.000 2.453 197 W HA 0.138 4.796 4.660 -0.002 0.000 0.289 197 W C 1.429 177.977 176.519 0.048 0.000 1.215 197 W CA 1.055 58.421 57.345 0.034 0.000 1.297 197 W CB -0.275 29.193 29.460 0.013 0.000 1.113 197 W HN 0.455 nan 8.180 nan 0.000 0.551 198 M N -2.796 116.988 119.600 0.307 0.000 3.147 198 M HA 0.263 4.742 4.480 -0.002 0.000 0.276 198 M C -0.503 175.920 176.300 0.206 0.000 1.211 198 M CA -0.951 54.481 55.300 0.221 0.000 0.820 198 M CB 1.999 34.729 32.600 0.216 0.000 1.621 198 M HN -0.238 nan 8.290 nan 0.000 0.507 199 H N 2.208 121.307 119.070 0.048 0.000 3.091 199 H HA 0.244 4.799 4.556 -0.002 0.000 0.289 199 H C -1.643 173.673 175.328 -0.019 0.000 0.995 199 H CA 0.659 56.673 56.048 -0.058 0.000 1.461 199 H CB 0.083 29.797 29.762 -0.082 0.000 1.510 199 H HN 0.617 nan 8.280 nan 0.000 0.546 200 Y N 3.910 124.192 120.300 -0.030 0.000 2.496 200 Y HA 0.397 4.946 4.550 -0.002 0.000 0.325 200 Y C -0.277 175.660 175.900 0.061 0.000 1.271 200 Y CA -0.944 57.181 58.100 0.043 0.000 1.368 200 Y CB 0.637 39.079 38.460 -0.030 0.000 1.415 200 Y HN 0.706 nan 8.280 nan 0.000 0.527 201 N N -2.237 116.692 118.700 0.381 0.000 3.522 201 N HA 0.105 4.843 4.740 -0.002 0.000 0.328 201 N C 0.031 175.653 175.510 0.187 0.000 1.623 201 N CA -0.390 52.804 53.050 0.239 0.000 0.812 201 N CB 0.129 38.711 38.487 0.159 0.000 2.008 201 N HN 0.724 nan 8.380 nan 0.000 0.601 202 Q N -0.902 118.903 119.800 0.009 0.000 2.437 202 Q HA -0.094 4.245 4.340 -0.002 0.000 0.210 202 Q C 0.593 176.519 176.000 -0.124 0.000 0.972 202 Q CA 1.895 57.569 55.803 -0.214 0.000 0.903 202 Q CB -0.718 27.631 28.738 -0.649 0.000 0.967 202 Q HN 0.783 nan 8.270 nan 0.000 0.486 203 T N -1.176 113.388 114.554 0.016 0.000 2.962 203 T HA -0.090 4.258 4.350 -0.002 0.000 0.270 203 T C 1.940 176.723 174.700 0.138 0.000 1.088 203 T CA 0.992 63.148 62.100 0.093 0.000 1.127 203 T CB -0.668 68.265 68.868 0.108 0.000 0.883 203 T HN 0.344 nan 8.240 nan 0.000 0.493 204 V N 0.623 120.600 119.914 0.105 0.000 2.392 204 V HA -0.180 3.939 4.120 -0.002 0.000 0.249 204 V C 2.084 178.271 176.094 0.154 0.000 1.059 204 V CA 2.084 64.425 62.300 0.069 0.000 1.051 204 V CB -0.882 30.893 31.823 -0.081 0.000 0.658 204 V HN 0.272 nan 8.190 nan 0.000 0.455 205 D N 0.495 121.007 120.400 0.186 0.000 2.178 205 D HA -0.036 4.602 4.640 -0.002 0.000 0.202 205 D C 2.202 178.630 176.300 0.214 0.000 0.974 205 D CA 1.261 55.393 54.000 0.220 0.000 0.841 205 D CB -0.098 40.906 40.800 0.340 0.000 0.953 205 D HN 0.428 nan 8.370 nan 0.000 0.478 206 I N 0.426 121.141 120.570 0.242 0.000 2.286 206 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 206 I C 2.348 178.600 176.117 0.225 0.000 1.115 206 I CA 0.688 62.111 61.300 0.205 0.000 1.392 206 I CB -0.935 37.184 38.000 0.198 0.000 1.065 206 I HN 0.279 nan 8.210 nan 0.000 0.418 207 W N 2.114 123.470 121.300 0.094 0.000 2.355 207 W HA -0.229 4.430 4.660 -0.002 0.000 0.309 207 W C 2.511 179.106 176.519 0.126 0.000 1.206 207 W CA 1.799 59.209 57.345 0.110 0.000 1.284 207 W CB -0.226 29.284 29.460 0.082 0.000 1.145 207 W HN 0.098 nan 8.180 nan 0.000 0.502 208 S N 0.863 116.767 115.700 0.339 0.000 2.370 208 S HA -0.205 4.264 4.470 -0.002 0.000 0.226 208 S C 1.834 176.498 174.600 0.108 0.000 1.033 208 S CA 1.760 60.103 58.200 0.239 0.000 1.011 208 S CB -0.834 62.461 63.200 0.159 0.000 0.852 208 S HN 0.141 nan 8.310 nan 0.000 0.457 209 V N 1.795 121.746 119.914 0.061 0.000 2.343 209 V HA -0.158 3.960 4.120 -0.002 0.000 0.247 209 V C 2.674 178.756 176.094 -0.019 0.000 1.051 209 V CA 1.920 64.228 62.300 0.014 0.000 1.036 209 V CB -1.613 30.222 31.823 0.021 0.000 0.654 209 V HN 0.588 nan 8.190 nan 0.000 0.451 210 G N -0.896 107.867 108.800 -0.062 0.000 2.476 210 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 210 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 210 G C 1.733 176.519 174.900 -0.191 0.000 1.164 210 G CA 1.504 46.508 45.100 -0.162 0.000 0.768 210 G HN 0.549 nan 8.290 nan 0.000 0.560 211 C N 0.148 119.346 119.300 -0.171 0.000 2.425 211 C HA 0.085 4.543 4.460 -0.002 0.000 0.277 211 C C 2.844 177.868 174.990 0.056 0.000 1.280 211 C CA 0.455 59.419 59.018 -0.090 0.000 1.744 211 C CB -0.972 26.819 27.740 0.084 0.000 1.989 211 C HN 0.470 nan 8.230 nan 0.000 0.491 212 I N 0.239 120.871 120.570 0.104 0.000 2.286 212 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 212 I C 2.642 178.769 176.117 0.016 0.000 1.104 212 I CA 1.429 62.778 61.300 0.080 0.000 1.397 212 I CB -0.435 37.554 38.000 -0.018 0.000 1.072 212 I HN 0.327 nan 8.210 nan 0.000 0.417 213 M N 0.853 120.440 119.600 -0.022 0.000 2.080 213 M HA -0.246 4.232 4.480 -0.002 0.000 0.260 213 M C 2.430 178.672 176.300 -0.096 0.000 1.068 213 M CA 2.270 57.545 55.300 -0.041 0.000 1.109 213 M CB -0.141 32.421 32.600 -0.063 0.000 1.342 213 M HN 0.271 nan 8.290 nan 0.000 0.405 214 A N 0.078 122.805 122.820 -0.155 0.000 1.883 214 A HA -0.279 4.040 4.320 -0.002 0.000 0.217 214 A C 1.957 179.519 177.584 -0.036 0.000 1.186 214 A CA 2.220 54.161 52.037 -0.161 0.000 0.624 214 A CB -1.058 17.855 19.000 -0.145 0.000 0.822 214 A HN 0.744 nan 8.150 nan 0.000 0.444 215 E N -0.159 120.026 120.200 -0.026 0.000 2.110 215 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 215 E C 1.890 178.503 176.600 0.021 0.000 0.988 215 E CA 0.995 57.398 56.400 0.006 0.000 0.804 215 E CB -0.218 29.517 29.700 0.058 0.000 0.745 215 E HN 0.642 nan 8.360 nan 0.000 0.458 216 L N 0.456 121.693 121.223 0.023 0.000 2.141 216 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 216 L C 2.503 179.401 176.870 0.046 0.000 1.094 216 L CA 0.728 55.591 54.840 0.039 0.000 0.763 216 L CB -0.358 41.732 42.059 0.052 0.000 0.908 216 L HN 0.277 nan 8.230 nan 0.000 0.437 217 L N -0.478 120.761 121.223 0.026 0.000 2.109 217 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 217 L C 2.562 179.463 176.870 0.052 0.000 1.086 217 L CA 1.820 56.679 54.840 0.033 0.000 0.760 217 L CB -0.475 41.568 42.059 -0.026 0.000 0.910 217 L HN 0.424 nan 8.230 nan 0.000 0.437 218 T N -5.150 109.435 114.554 0.051 0.000 3.001 218 T HA 0.256 4.605 4.350 -0.002 0.000 0.251 218 T C 1.482 176.189 174.700 0.011 0.000 1.040 218 T CA 0.491 62.613 62.100 0.037 0.000 0.985 218 T CB 0.881 69.765 68.868 0.026 0.000 1.011 218 T HN 0.400 nan 8.240 nan 0.000 0.509 219 G N 1.921 110.730 108.800 0.015 0.000 2.212 219 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.266 219 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.266 219 G C 0.126 175.021 174.900 -0.008 0.000 0.978 219 G CA 0.020 45.127 45.100 0.010 0.000 0.632 219 G HN 0.663 nan 8.290 nan 0.000 0.537 220 R N 0.589 121.068 120.500 -0.034 0.000 2.711 220 R HA 0.557 4.895 4.340 -0.002 0.000 0.284 220 R C 0.069 176.294 176.300 -0.125 0.000 0.968 220 R CA -0.394 55.659 56.100 -0.079 0.000 0.924 220 R CB 0.693 30.929 30.300 -0.107 0.000 1.162 220 R HN 0.152 nan 8.270 nan 0.000 0.465 221 T N 2.799 117.239 114.554 -0.190 0.000 2.934 221 T HA -0.041 4.307 4.350 -0.002 0.000 0.306 221 T C 1.600 176.074 174.700 -0.376 0.000 1.042 221 T CA -0.068 61.850 62.100 -0.304 0.000 1.145 221 T CB 0.464 68.962 68.868 -0.617 0.000 0.982 221 T HN 0.384 nan 8.240 nan 0.000 0.544 222 L N 2.491 123.460 121.223 -0.423 0.000 2.044 222 L HA 0.250 4.588 4.340 -0.002 0.000 0.205 222 L C 0.340 176.762 176.870 -0.747 0.000 1.075 222 L CA 1.704 56.170 54.840 -0.623 0.000 0.747 222 L CB -0.082 41.498 42.059 -0.798 0.000 0.903 222 L HN 0.623 nan 8.230 nan 0.000 0.435 223 F N 1.238 121.004 119.950 -0.306 0.000 2.523 223 F HA 0.406 4.931 4.527 -0.002 0.000 0.322 223 F C -2.103 173.402 175.800 -0.492 0.000 1.361 223 F CA -2.611 55.232 58.000 -0.261 0.000 1.151 223 F CB 0.136 39.087 39.000 -0.081 0.000 1.391 223 F HN 0.025 nan 8.300 nan 0.000 0.566 224 P HA 0.137 nan 4.420 nan 0.000 0.225 224 P C 0.675 177.779 177.300 -0.327 0.000 1.813 224 P CA 0.227 62.557 63.100 -1.285 0.000 1.013 224 P CB 0.293 31.247 31.700 -1.244 0.000 1.961 225 G N 1.656 110.470 108.800 0.023 0.000 2.559 225 G HA2 0.111 4.069 3.960 -0.002 0.000 0.235 225 G HA3 0.111 4.069 3.960 -0.002 0.000 0.235 225 G C 1.150 176.312 174.900 0.437 0.000 1.266 225 G CA -0.082 45.159 45.100 0.234 0.000 0.847 225 G HN 0.367 nan 8.290 nan 0.000 0.583 226 T N -2.147 112.612 114.554 0.342 0.000 3.100 226 T HA 0.260 4.609 4.350 -0.002 0.000 0.253 226 T C 0.304 175.153 174.700 0.249 0.000 1.118 226 T CA 0.670 62.990 62.100 0.367 0.000 1.058 226 T CB -0.310 68.671 68.868 0.188 0.000 0.953 226 T HN 0.829 nan 8.240 nan 0.000 0.515 227 D N -1.761 118.757 120.400 0.197 0.000 2.808 227 D HA 0.182 4.821 4.640 -0.002 0.000 0.294 227 D C -0.058 176.330 176.300 0.146 0.000 1.278 227 D CA -0.847 53.253 54.000 0.168 0.000 0.756 227 D CB 0.038 40.934 40.800 0.160 0.000 1.271 227 D HN -0.091 nan 8.370 nan 0.000 0.425 228 H N -0.456 118.635 119.070 0.034 0.000 2.387 228 H HA 0.002 4.556 4.556 -0.002 0.000 0.299 228 H C 1.563 176.908 175.328 0.028 0.000 1.099 228 H CA 1.748 57.803 56.048 0.011 0.000 1.315 228 H CB -0.052 29.697 29.762 -0.022 0.000 1.380 228 H HN 0.336 nan 8.280 nan 0.000 0.513 229 I N 0.195 120.871 120.570 0.175 0.000 2.193 229 I HA -0.174 3.994 4.170 -0.002 0.000 0.240 229 I C 2.169 178.365 176.117 0.133 0.000 1.084 229 I CA 1.268 62.655 61.300 0.145 0.000 1.365 229 I CB -1.046 37.015 38.000 0.102 0.000 1.064 229 I HN 0.242 nan 8.210 nan 0.000 0.410 230 D N 0.813 121.284 120.400 0.118 0.000 2.116 230 D HA -0.293 4.345 4.640 -0.002 0.000 0.193 230 D C 2.256 178.614 176.300 0.096 0.000 0.998 230 D CA 1.731 55.795 54.000 0.106 0.000 0.836 230 D CB -0.037 40.831 40.800 0.114 0.000 0.951 230 D HN 0.358 nan 8.370 nan 0.000 0.449 231 Q N -0.857 119.000 119.800 0.094 0.000 2.084 231 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 231 Q C 2.223 178.219 176.000 -0.007 0.000 0.978 231 Q CA 1.101 56.940 55.803 0.060 0.000 0.844 231 Q CB -0.255 28.514 28.738 0.051 0.000 0.898 231 Q HN 0.391 nan 8.270 nan 0.000 0.426 232 L N 0.973 122.207 121.223 0.018 0.000 2.083 232 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 232 L C 1.853 178.740 176.870 0.027 0.000 1.083 232 L CA 1.884 56.728 54.840 0.008 0.000 0.752 232 L CB -0.247 41.880 42.059 0.114 0.000 0.899 232 L HN 0.074 nan 8.230 nan 0.000 0.433 233 K N -0.695 119.745 120.400 0.066 0.000 2.057 233 K HA -0.135 4.183 4.320 -0.002 0.000 0.207 233 K C 2.055 178.688 176.600 0.054 0.000 1.049 233 K CA 1.723 58.050 56.287 0.066 0.000 0.931 233 K CB -0.335 32.211 32.500 0.077 0.000 0.714 233 K HN 0.344 nan 8.250 nan 0.000 0.440 234 L N 0.688 121.946 121.223 0.059 0.000 2.083 234 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 234 L C 2.323 179.267 176.870 0.124 0.000 1.083 234 L CA 1.167 56.080 54.840 0.121 0.000 0.752 234 L CB -0.427 41.751 42.059 0.199 0.000 0.899 234 L HN 0.189 nan 8.230 nan 0.000 0.433 235 I N -0.350 120.125 120.570 -0.159 0.000 2.163 235 I HA -0.290 3.879 4.170 -0.002 0.000 0.240 235 I C 2.347 178.473 176.117 0.014 0.000 1.081 235 I CA 1.314 62.364 61.300 -0.416 0.000 1.353 235 I CB -0.172 37.497 38.000 -0.551 0.000 1.054 235 I HN 0.193 nan 8.210 nan 0.000 0.407 236 L N 0.196 121.442 121.223 0.038 0.000 2.201 236 L HA -0.158 4.180 4.340 -0.002 0.000 0.212 236 L C 2.677 179.610 176.870 0.105 0.000 1.105 236 L CA 0.892 55.787 54.840 0.092 0.000 0.775 236 L CB -0.610 41.493 42.059 0.073 0.000 0.913 236 L HN 0.252 nan 8.230 nan 0.000 0.440 237 R N 0.630 121.188 120.500 0.096 0.000 2.081 237 R HA -0.208 4.130 4.340 -0.002 0.000 0.235 237 R C 2.285 178.654 176.300 0.115 0.000 1.131 237 R CA 1.520 57.673 56.100 0.088 0.000 0.960 237 R CB -0.142 30.202 30.300 0.073 0.000 0.856 237 R HN 0.233 nan 8.270 nan 0.000 0.436 238 L N 0.258 121.584 121.223 0.172 0.000 2.068 238 L HA -0.025 4.314 4.340 -0.002 0.000 0.204 238 L C 1.868 178.918 176.870 0.298 0.000 1.076 238 L CA 1.406 56.359 54.840 0.188 0.000 0.753 238 L CB 0.164 42.362 42.059 0.231 0.000 0.910 238 L HN 0.172 nan 8.230 nan 0.000 0.439 239 V N -2.464 117.645 119.914 0.325 0.000 3.621 239 V HA 0.629 4.747 4.120 -0.002 0.000 0.285 239 V C 0.850 177.087 176.094 0.237 0.000 1.346 239 V CA 0.070 62.586 62.300 0.360 0.000 1.104 239 V CB -1.103 30.979 31.823 0.432 0.000 0.913 239 V HN 0.618 nan 8.190 nan 0.000 0.432 240 G N 1.027 109.933 108.800 0.178 0.000 2.690 240 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.686 240 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.686 240 G C -0.290 174.673 174.900 0.104 0.000 1.277 240 G CA -0.334 44.839 45.100 0.122 0.000 0.799 240 G HN 1.210 nan 8.290 nan 0.000 0.613 241 T N 0.465 115.057 114.554 0.063 0.000 2.882 241 T HA 0.684 5.032 4.350 -0.002 0.000 0.287 241 T C -1.934 172.781 174.700 0.026 0.000 1.014 241 T CA -0.827 61.295 62.100 0.037 0.000 1.049 241 T CB 1.453 70.321 68.868 0.001 0.000 1.001 241 T HN 0.614 nan 8.240 nan 0.000 0.525 242 P HA 0.349 nan 4.420 nan 0.000 0.272 242 P C 0.480 177.757 177.300 -0.038 0.000 1.223 242 P CA -0.248 62.836 63.100 -0.028 0.000 0.784 242 P CB 0.193 31.822 31.700 -0.119 0.000 0.923 243 G N 0.150 108.936 108.800 -0.024 0.000 2.543 243 G HA2 0.399 4.357 3.960 -0.002 0.000 0.290 243 G HA3 0.399 4.357 3.960 -0.002 0.000 0.290 243 G C 1.066 175.941 174.900 -0.042 0.000 1.310 243 G CA -0.094 44.992 45.100 -0.023 0.000 1.025 243 G HN 0.457 nan 8.290 nan 0.000 0.502 244 A N -0.911 121.889 122.820 -0.034 0.000 1.908 244 A HA -0.099 4.219 4.320 -0.002 0.000 0.218 244 A C 2.089 179.649 177.584 -0.040 0.000 1.181 244 A CA 2.246 54.260 52.037 -0.039 0.000 0.627 244 A CB -0.595 18.388 19.000 -0.027 0.000 0.818 244 A HN 0.802 nan 8.150 nan 0.000 0.445 245 E N -0.600 119.584 120.200 -0.027 0.000 2.047 245 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 245 E C 1.921 178.504 176.600 -0.029 0.000 0.987 245 E CA 1.267 57.654 56.400 -0.021 0.000 0.799 245 E CB -0.271 29.425 29.700 -0.006 0.000 0.752 245 E HN 0.390 nan 8.360 nan 0.000 0.449 246 L N 1.252 122.455 121.223 -0.032 0.000 2.042 246 L HA -0.156 4.182 4.340 -0.002 0.000 0.210 246 L C 2.221 179.026 176.870 -0.109 0.000 1.076 246 L CA 1.558 56.369 54.840 -0.047 0.000 0.749 246 L CB -0.573 41.462 42.059 -0.040 0.000 0.893 246 L HN 0.282 nan 8.230 nan 0.000 0.432 247 L N -0.500 120.645 121.223 -0.130 0.000 1.990 247 L HA -0.290 4.049 4.340 -0.002 0.000 0.213 247 L C 2.646 179.438 176.870 -0.130 0.000 1.072 247 L CA 1.792 56.530 54.840 -0.171 0.000 0.755 247 L CB -0.689 41.286 42.059 -0.139 0.000 0.889 247 L HN 0.295 nan 8.230 nan 0.000 0.432 248 K N 0.290 120.641 120.400 -0.082 0.000 2.160 248 K HA -0.209 4.109 4.320 -0.002 0.000 0.206 248 K C 1.904 178.475 176.600 -0.049 0.000 1.047 248 K CA 1.351 57.603 56.287 -0.057 0.000 0.930 248 K CB -0.164 32.313 32.500 -0.037 0.000 0.720 248 K HN 0.427 nan 8.250 nan 0.000 0.450 249 K N 0.563 120.935 120.400 -0.048 0.000 2.365 249 K HA 0.089 4.408 4.320 -0.002 0.000 0.197 249 K C 0.702 177.291 176.600 -0.019 0.000 1.042 249 K CA 0.230 56.505 56.287 -0.019 0.000 0.987 249 K CB 0.128 32.631 32.500 0.005 0.000 0.779 249 K HN 0.084 nan 8.250 nan 0.000 0.484 250 I N 2.945 123.461 120.570 -0.089 0.000 2.471 250 I HA -0.090 4.079 4.170 -0.002 0.000 0.294 250 I C 1.238 177.327 176.117 -0.046 0.000 1.123 250 I CA -0.094 61.141 61.300 -0.109 0.000 1.336 250 I CB 0.674 38.455 38.000 -0.366 0.000 1.430 250 I HN 0.168 nan 8.210 nan 0.000 0.533 251 S N 2.305 118.018 115.700 0.022 0.000 2.489 251 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 251 S C 1.115 175.732 174.600 0.028 0.000 0.995 251 S CA -0.185 58.028 58.200 0.023 0.000 0.934 251 S CB -0.031 63.194 63.200 0.040 0.000 0.771 251 S HN 0.610 nan 8.310 nan 0.000 0.522 252 S N 1.913 117.642 115.700 0.049 0.000 2.443 252 S HA 0.111 4.579 4.470 -0.002 0.000 0.284 252 S C 1.183 175.793 174.600 0.017 0.000 1.206 252 S CA -0.586 57.646 58.200 0.054 0.000 1.074 252 S CB 0.229 63.494 63.200 0.109 0.000 0.963 252 S HN 0.337 nan 8.310 nan 0.000 0.501 253 E N 3.510 123.718 120.200 0.013 0.000 2.153 253 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 253 E C 1.976 178.583 176.600 0.011 0.000 0.988 253 E CA 1.033 57.433 56.400 0.000 0.000 0.811 253 E CB -0.524 29.178 29.700 0.004 0.000 0.746 253 E HN 0.688 nan 8.360 nan 0.000 0.466 254 S N 0.505 116.224 115.700 0.031 0.000 2.357 254 S HA -0.062 4.406 4.470 -0.002 0.000 0.221 254 S C 2.110 176.758 174.600 0.080 0.000 1.031 254 S CA 1.170 59.399 58.200 0.049 0.000 0.982 254 S CB -0.081 63.147 63.200 0.046 0.000 0.853 254 S HN 0.309 nan 8.310 nan 0.000 0.458 255 A N 1.799 124.676 122.820 0.094 0.000 1.902 255 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 255 A C 2.224 179.809 177.584 0.002 0.000 1.181 255 A CA 1.666 53.787 52.037 0.140 0.000 0.623 255 A CB -0.749 18.392 19.000 0.235 0.000 0.818 255 A HN 0.602 nan 8.150 nan 0.000 0.443 256 R N -0.368 120.080 120.500 -0.087 0.000 2.073 256 R HA -0.210 4.129 4.340 -0.002 0.000 0.234 256 R C 2.200 178.446 176.300 -0.091 0.000 1.134 256 R CA 1.886 57.889 56.100 -0.162 0.000 0.952 256 R CB -0.418 29.802 30.300 -0.134 0.000 0.850 256 R HN 0.652 nan 8.270 nan 0.000 0.433 257 N N -0.403 118.284 118.700 -0.022 0.000 2.043 257 N HA -0.267 4.472 4.740 -0.002 0.000 0.193 257 N C 1.740 177.276 175.510 0.043 0.000 1.037 257 N CA 1.783 54.837 53.050 0.007 0.000 0.851 257 N CB -0.406 38.101 38.487 0.033 0.000 1.027 257 N HN 0.275 nan 8.380 nan 0.000 0.422 258 Y N 0.996 121.287 120.300 -0.016 0.000 2.097 258 Y HA -0.124 4.424 4.550 -0.002 0.000 0.282 258 Y C 2.227 178.126 175.900 -0.001 0.000 1.152 258 Y CA 1.594 59.698 58.100 0.005 0.000 1.136 258 Y CB -0.803 37.679 38.460 0.037 0.000 0.975 258 Y HN 0.247 nan 8.280 nan 0.000 0.498 259 I N 0.159 120.595 120.570 -0.223 0.000 2.361 259 I HA -0.347 3.822 4.170 -0.002 0.000 0.251 259 I C 2.022 177.961 176.117 -0.296 0.000 1.133 259 I CA 1.622 62.716 61.300 -0.343 0.000 1.413 259 I CB -0.265 37.621 38.000 -0.189 0.000 1.073 259 I HN 0.421 nan 8.210 nan 0.000 0.424 260 Q N -0.251 119.424 119.800 -0.209 0.000 2.436 260 Q HA -0.137 4.202 4.340 -0.002 0.000 0.209 260 Q C 2.133 178.047 176.000 -0.144 0.000 0.965 260 Q CA 1.394 57.106 55.803 -0.152 0.000 0.910 260 Q CB -0.017 28.657 28.738 -0.107 0.000 0.980 260 Q HN 0.622 nan 8.270 nan 0.000 0.491 261 S N -0.254 115.332 115.700 -0.190 0.000 2.481 261 S HA -0.001 4.468 4.470 -0.002 0.000 0.231 261 S C 0.824 175.332 174.600 -0.152 0.000 0.996 261 S CA 0.011 58.127 58.200 -0.140 0.000 0.942 261 S CB -0.143 62.998 63.200 -0.098 0.000 0.768 261 S HN 0.176 nan 8.310 nan 0.000 0.520 262 L N 2.381 123.474 121.223 -0.216 0.000 2.371 262 L HA 0.273 4.611 4.340 -0.002 0.000 0.272 262 L C 0.316 177.135 176.870 -0.084 0.000 1.124 262 L CA -0.563 54.183 54.840 -0.156 0.000 0.816 262 L CB 0.554 42.501 42.059 -0.186 0.000 1.129 262 L HN 0.042 nan 8.230 nan 0.000 0.448 263 T N 2.837 117.362 114.554 -0.049 0.000 2.867 263 T HA 0.012 4.361 4.350 -0.002 0.000 0.297 263 T C 0.193 174.880 174.700 -0.023 0.000 0.989 263 T CA -0.226 61.857 62.100 -0.028 0.000 1.159 263 T CB 0.075 68.936 68.868 -0.012 0.000 0.928 263 T HN 0.465 nan 8.240 nan 0.000 0.538 264 Q N 2.896 122.684 119.800 -0.021 0.000 2.349 264 Q HA 0.287 4.625 4.340 -0.002 0.000 0.287 264 Q C -0.261 175.741 176.000 0.004 0.000 1.044 264 Q CA 0.502 56.298 55.803 -0.012 0.000 0.918 264 Q CB 0.435 29.166 28.738 -0.013 0.000 1.242 264 Q HN 0.578 nan 8.270 nan 0.000 0.405 265 M N 3.391 123.000 119.600 0.015 0.000 2.386 265 M HA 0.398 4.876 4.480 -0.002 0.000 0.293 265 M C -2.428 173.898 176.300 0.043 0.000 1.120 265 M CA -2.116 53.202 55.300 0.029 0.000 0.909 265 M CB 2.605 35.227 32.600 0.037 0.000 1.661 265 M HN 0.409 nan 8.290 nan 0.000 0.452 266 P HA 0.156 nan 4.420 nan 0.000 0.277 266 P C -1.283 176.069 177.300 0.085 0.000 1.240 266 P CA -0.442 62.692 63.100 0.056 0.000 0.798 266 P CB 0.765 32.493 31.700 0.047 0.000 0.979 267 K N 2.624 123.084 120.400 0.101 0.000 2.485 267 K HA 0.092 4.410 4.320 -0.002 0.000 0.277 267 K C 0.139 176.839 176.600 0.167 0.000 0.990 267 K CA 0.052 56.432 56.287 0.155 0.000 0.994 267 K CB 0.091 32.673 32.500 0.136 0.000 0.906 267 K HN 0.400 nan 8.250 nan 0.000 0.488 268 M N 2.484 122.223 119.600 0.231 0.000 2.267 268 M HA 0.065 4.543 4.480 -0.002 0.000 0.303 268 M C 0.530 177.001 176.300 0.287 0.000 1.164 268 M CA -0.578 54.839 55.300 0.194 0.000 1.060 268 M CB 0.600 33.272 32.600 0.120 0.000 1.455 268 M HN 0.587 nan 8.290 nan 0.000 0.483 269 N N 0.932 119.749 118.700 0.195 0.000 2.399 269 N HA 0.033 4.772 4.740 -0.002 0.000 0.259 269 N C -0.020 175.671 175.510 0.301 0.000 1.160 269 N CA 0.238 53.416 53.050 0.212 0.000 0.946 269 N CB 0.289 38.844 38.487 0.113 0.000 1.156 269 N HN 0.450 nan 8.380 nan 0.000 0.489 270 F N 2.580 122.583 119.950 0.088 0.000 2.216 270 F HA -0.035 4.490 4.527 -0.002 0.000 0.300 270 F C 2.280 178.200 175.800 0.200 0.000 1.085 270 F CA 0.919 59.032 58.000 0.188 0.000 1.326 270 F CB -0.811 38.313 39.000 0.207 0.000 1.027 270 F HN 0.679 nan 8.300 nan 0.000 0.497 271 A N -0.244 122.748 122.820 0.285 0.000 2.019 271 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 271 A C 2.026 179.673 177.584 0.105 0.000 1.164 271 A CA 1.687 53.827 52.037 0.172 0.000 0.644 271 A CB -0.572 18.494 19.000 0.111 0.000 0.805 271 A HN 0.306 nan 8.150 nan 0.000 0.449 272 N N -0.564 118.181 118.700 0.074 0.000 2.415 272 N HA 0.001 4.739 4.740 -0.002 0.000 0.176 272 N C 1.425 176.881 175.510 -0.089 0.000 1.042 272 N CA 1.052 54.103 53.050 0.002 0.000 0.902 272 N CB 0.126 38.615 38.487 0.004 0.000 0.986 272 N HN 0.265 nan 8.380 nan 0.000 0.447 273 V N -0.300 119.514 119.914 -0.167 0.000 2.725 273 V HA 0.054 4.172 4.120 -0.002 0.000 0.247 273 V C 0.141 175.849 176.094 -0.643 0.000 1.058 273 V CA 0.918 62.925 62.300 -0.488 0.000 1.080 273 V CB -0.262 31.078 31.823 -0.805 0.000 0.713 273 V HN 0.059 nan 8.190 nan 0.000 0.465 274 F N 0.273 120.160 119.950 -0.105 0.000 2.550 274 F HA 0.498 5.024 4.527 -0.002 0.000 0.312 274 F C 0.150 175.919 175.800 -0.051 0.000 1.256 274 F CA -0.948 56.997 58.000 -0.092 0.000 1.182 274 F CB -0.422 38.517 39.000 -0.101 0.000 1.383 274 F HN -0.076 nan 8.300 nan 0.000 0.541 275 I N 1.301 121.898 120.570 0.044 0.000 2.775 275 I HA 0.217 4.385 4.170 -0.002 0.000 0.290 275 I C 1.451 177.596 176.117 0.047 0.000 1.203 275 I CA 0.957 62.278 61.300 0.035 0.000 1.433 275 I CB -0.043 37.955 38.000 -0.002 0.000 1.354 275 I HN 0.692 nan 8.210 nan 0.000 0.579 276 G N 3.849 112.675 108.800 0.043 0.000 2.253 276 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.251 276 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.251 276 G C 0.529 175.455 174.900 0.044 0.000 0.998 276 G CA -0.011 45.112 45.100 0.038 0.000 0.621 276 G HN 1.075 nan 8.290 nan 0.000 0.524 277 A N 0.297 123.151 122.820 0.057 0.000 2.462 277 A HA 0.521 4.840 4.320 -0.002 0.000 0.243 277 A C 0.761 178.354 177.584 0.015 0.000 1.076 277 A CA 0.493 52.550 52.037 0.033 0.000 0.773 277 A CB 0.195 19.205 19.000 0.017 0.000 1.010 277 A HN 0.875 nan 8.150 nan 0.000 0.493 278 N N 2.182 120.892 118.700 0.017 0.000 2.294 278 N HA -0.019 4.720 4.740 -0.002 0.000 0.263 278 N C -1.739 173.760 175.510 -0.018 0.000 1.281 278 N CA -1.116 51.955 53.050 0.034 0.000 0.846 278 N CB 0.727 39.291 38.487 0.127 0.000 1.061 278 N HN 0.227 nan 8.380 nan 0.000 0.478 279 P HA -0.080 nan 4.420 nan 0.000 0.220 279 P C 1.454 178.737 177.300 -0.028 0.000 1.148 279 P CA 0.985 64.083 63.100 -0.004 0.000 0.803 279 P CB 0.252 31.962 31.700 0.016 0.000 0.782 280 L N -1.221 120.000 121.223 -0.004 0.000 2.141 280 L HA -0.129 4.209 4.340 -0.002 0.000 0.209 280 L C 2.433 179.143 176.870 -0.267 0.000 1.094 280 L CA 1.428 56.285 54.840 0.027 0.000 0.763 280 L CB -1.081 41.094 42.059 0.193 0.000 0.908 280 L HN -0.029 nan 8.230 nan 0.000 0.437 281 A N -0.297 122.181 122.820 -0.569 0.000 1.898 281 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 281 A C 2.322 179.581 177.584 -0.542 0.000 1.181 281 A CA 1.384 52.819 52.037 -1.002 0.000 0.620 281 A CB -0.687 17.761 19.000 -0.920 0.000 0.819 281 A HN 0.174 nan 8.150 nan 0.000 0.442 282 V N 0.509 120.238 119.914 -0.308 0.000 2.407 282 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 282 V C 2.284 178.299 176.094 -0.132 0.000 1.055 282 V CA 2.511 64.709 62.300 -0.170 0.000 1.049 282 V CB -0.813 31.004 31.823 -0.010 0.000 0.662 282 V HN 0.728 nan 8.190 nan 0.000 0.455 283 D N -0.398 119.928 120.400 -0.123 0.000 2.117 283 D HA -0.183 4.456 4.640 -0.002 0.000 0.197 283 D C 1.962 178.179 176.300 -0.139 0.000 0.987 283 D CA 1.141 55.103 54.000 -0.063 0.000 0.829 283 D CB -0.080 40.767 40.800 0.078 0.000 0.961 283 D HN 0.273 nan 8.370 nan 0.000 0.460 284 L N 0.233 121.243 121.223 -0.355 0.000 2.017 284 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 284 L C 2.095 178.806 176.870 -0.266 0.000 1.073 284 L CA 1.423 55.969 54.840 -0.491 0.000 0.745 284 L CB -0.598 40.986 42.059 -0.793 0.000 0.894 284 L HN 0.196 nan 8.230 nan 0.000 0.432 285 L N -0.639 120.426 121.223 -0.263 0.000 2.043 285 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 285 L C 2.516 179.378 176.870 -0.014 0.000 1.075 285 L CA 1.703 56.462 54.840 -0.134 0.000 0.752 285 L CB -0.649 41.290 42.059 -0.200 0.000 0.891 285 L HN 0.372 nan 8.230 nan 0.000 0.432 286 E N -0.023 120.080 120.200 -0.162 0.000 2.110 286 E HA -0.229 4.119 4.350 -0.002 0.000 0.193 286 E C 2.137 178.629 176.600 -0.179 0.000 0.988 286 E CA 1.123 57.274 56.400 -0.415 0.000 0.804 286 E CB 0.046 29.427 29.700 -0.531 0.000 0.745 286 E HN 0.467 nan 8.360 nan 0.000 0.458 287 K N -0.251 120.092 120.400 -0.095 0.000 2.228 287 K HA 0.019 4.337 4.320 -0.002 0.000 0.202 287 K C 1.973 178.591 176.600 0.031 0.000 1.051 287 K CA 0.771 57.047 56.287 -0.017 0.000 0.960 287 K CB 0.108 32.616 32.500 0.013 0.000 0.743 287 K HN 0.113 nan 8.250 nan 0.000 0.458 288 M N 0.348 119.956 119.600 0.013 0.000 2.248 288 M HA 0.010 4.489 4.480 -0.002 0.000 0.265 288 M C 0.863 177.222 176.300 0.099 0.000 1.079 288 M CA 0.982 56.314 55.300 0.054 0.000 1.150 288 M CB 0.231 32.829 32.600 -0.004 0.000 1.366 288 M HN -0.015 nan 8.290 nan 0.000 0.433 289 L N 1.600 122.852 121.223 0.049 0.000 2.873 289 L HA 0.202 4.541 4.340 -0.002 0.000 0.236 289 L C -0.747 176.324 176.870 0.336 0.000 1.375 289 L CA -0.583 54.265 54.840 0.012 0.000 1.239 289 L CB -0.578 41.484 42.059 0.005 0.000 1.603 289 L HN -0.037 nan 8.230 nan 0.000 0.430 290 V N 0.692 120.857 119.914 0.419 0.000 2.435 290 V HA 0.096 4.215 4.120 -0.002 0.000 0.290 290 V C 0.964 177.322 176.094 0.440 0.000 1.030 290 V CA -0.490 62.023 62.300 0.354 0.000 0.881 290 V CB 2.510 34.456 31.823 0.206 0.000 0.983 290 V HN 0.335 nan 8.190 nan 0.000 0.445 291 L N 2.688 124.113 121.223 0.337 0.000 2.056 291 L HA 0.049 4.387 4.340 -0.002 0.000 0.207 291 L C 1.259 178.234 176.870 0.176 0.000 1.078 291 L CA 1.600 56.574 54.840 0.223 0.000 0.749 291 L CB -0.258 41.930 42.059 0.215 0.000 0.901 291 L HN 0.782 nan 8.230 nan 0.000 0.433 292 D N -1.231 119.270 120.400 0.167 0.000 2.346 292 D HA -0.013 4.625 4.640 -0.002 0.000 0.260 292 D C 1.440 177.823 176.300 0.139 0.000 1.252 292 D CA 0.735 54.818 54.000 0.138 0.000 0.895 292 D CB 1.182 42.043 40.800 0.101 0.000 1.097 292 D HN 0.337 nan 8.370 nan 0.000 0.489 293 S N 2.910 118.690 115.700 0.134 0.000 2.419 293 S HA -0.203 4.266 4.470 -0.002 0.000 0.233 293 S C 1.250 175.919 174.600 0.114 0.000 1.016 293 S CA 0.787 59.065 58.200 0.130 0.000 0.974 293 S CB 0.010 63.283 63.200 0.122 0.000 0.786 293 S HN 0.433 nan 8.310 nan 0.000 0.492 294 D N 1.809 122.268 120.400 0.098 0.000 2.263 294 D HA 0.004 4.643 4.640 -0.002 0.000 0.208 294 D C 1.631 177.978 176.300 0.079 0.000 0.971 294 D CA 1.034 55.081 54.000 0.078 0.000 0.867 294 D CB -0.113 40.724 40.800 0.062 0.000 0.929 294 D HN 0.603 nan 8.370 nan 0.000 0.492 295 K N -0.212 120.242 120.400 0.090 0.000 2.358 295 K HA 0.166 4.485 4.320 -0.002 0.000 0.197 295 K C 0.490 177.150 176.600 0.099 0.000 1.025 295 K CA -0.221 56.117 56.287 0.085 0.000 1.104 295 K CB 0.903 33.449 32.500 0.076 0.000 0.855 295 K HN -0.023 nan 8.250 nan 0.000 0.531 296 R N 1.270 121.844 120.500 0.123 0.000 2.643 296 R HA 0.161 4.500 4.340 -0.002 0.000 0.270 296 R C 0.297 176.666 176.300 0.115 0.000 1.061 296 R CA -0.241 55.942 56.100 0.138 0.000 1.107 296 R CB 0.612 31.020 30.300 0.181 0.000 0.999 296 R HN 0.086 nan 8.270 nan 0.000 0.460 297 I N 1.584 122.220 120.570 0.109 0.000 2.754 297 I HA -0.050 4.118 4.170 -0.002 0.000 0.285 297 I C 0.836 177.023 176.117 0.117 0.000 1.166 297 I CA 0.383 61.746 61.300 0.105 0.000 1.417 297 I CB 0.899 38.960 38.000 0.103 0.000 1.382 297 I HN 0.741 nan 8.210 nan 0.000 0.588 298 T N 3.497 118.118 114.554 0.113 0.000 2.862 298 T HA 0.476 4.825 4.350 -0.002 0.000 0.276 298 T C 0.984 175.755 174.700 0.118 0.000 0.974 298 T CA -0.150 62.026 62.100 0.126 0.000 0.966 298 T CB 1.576 70.512 68.868 0.114 0.000 1.072 298 T HN 0.691 nan 8.240 nan 0.000 0.538 299 A N 0.741 123.637 122.820 0.126 0.000 1.898 299 A HA 0.248 4.567 4.320 -0.002 0.000 0.216 299 A C 2.639 180.244 177.584 0.035 0.000 1.181 299 A CA 1.689 53.756 52.037 0.049 0.000 0.620 299 A CB -1.560 17.422 19.000 -0.031 0.000 0.819 299 A HN 1.240 nan 8.150 nan 0.000 0.442 300 A N -0.595 122.262 122.820 0.062 0.000 1.902 300 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 300 A C 2.114 179.745 177.584 0.079 0.000 1.181 300 A CA 1.732 53.809 52.037 0.066 0.000 0.623 300 A CB -0.558 18.488 19.000 0.077 0.000 0.818 300 A HN 0.652 nan 8.150 nan 0.000 0.443 301 Q N -0.628 119.225 119.800 0.089 0.000 2.079 301 Q HA -0.023 4.316 4.340 -0.002 0.000 0.200 301 Q C 2.374 178.451 176.000 0.128 0.000 0.974 301 Q CA 1.350 57.212 55.803 0.098 0.000 0.840 301 Q CB -0.386 28.412 28.738 0.100 0.000 0.898 301 Q HN 0.672 nan 8.270 nan 0.000 0.430 302 A N 0.769 123.673 122.820 0.141 0.000 1.972 302 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 302 A C 2.022 179.779 177.584 0.290 0.000 1.169 302 A CA 0.964 53.139 52.037 0.230 0.000 0.635 302 A CB -0.609 18.511 19.000 0.200 0.000 0.810 302 A HN 0.301 nan 8.150 nan 0.000 0.446 303 L N -0.943 120.336 121.223 0.094 0.000 2.261 303 L HA -0.181 4.157 4.340 -0.002 0.000 0.216 303 L C 2.693 179.498 176.870 -0.108 0.000 1.114 303 L CA 0.959 55.814 54.840 0.026 0.000 0.777 303 L CB -0.254 41.822 42.059 0.029 0.000 0.910 303 L HN 0.433 nan 8.230 nan 0.000 0.440 304 A N -2.438 120.304 122.820 -0.130 0.000 2.218 304 A HA -0.045 4.273 4.320 -0.002 0.000 0.209 304 A C 0.975 178.551 177.584 -0.013 0.000 1.168 304 A CA -0.141 51.719 52.037 -0.294 0.000 0.804 304 A CB -0.536 18.410 19.000 -0.090 0.000 0.834 304 A HN 0.309 nan 8.150 nan 0.000 0.482 305 H N 0.218 119.349 119.070 0.102 0.000 2.897 305 H HA 0.237 4.791 4.556 -0.002 0.000 0.347 305 H C 1.419 176.802 175.328 0.091 0.000 1.068 305 H CA 0.521 56.635 56.048 0.110 0.000 1.426 305 H CB 1.077 30.928 29.762 0.149 0.000 1.410 305 H HN 0.174 nan 8.280 nan 0.000 0.597 306 A N 5.176 127.871 122.820 -0.208 0.000 2.131 306 A HA -0.243 4.075 4.320 -0.002 0.000 0.220 306 A C 1.912 179.570 177.584 0.123 0.000 1.158 306 A CA 1.097 53.118 52.037 -0.027 0.000 0.665 306 A CB -0.817 18.122 19.000 -0.103 0.000 0.795 306 A HN 0.843 nan 8.150 nan 0.000 0.460 307 Y N -0.457 119.910 120.300 0.112 0.000 2.274 307 Y HA -0.157 4.391 4.550 -0.002 0.000 0.290 307 Y C 0.955 176.709 175.900 -0.243 0.000 1.145 307 Y CA 1.242 59.230 58.100 -0.187 0.000 1.203 307 Y CB -0.295 37.866 38.460 -0.499 0.000 0.984 307 Y HN 0.329 nan 8.280 nan 0.000 0.533 308 F N -0.993 119.077 119.950 0.200 0.000 2.660 308 F HA 0.370 4.896 4.527 -0.002 0.000 0.302 308 F C 2.033 177.885 175.800 0.087 0.000 1.103 308 F CA 0.100 58.181 58.000 0.136 0.000 1.340 308 F CB -1.011 38.165 39.000 0.292 0.000 1.048 308 F HN 0.052 nan 8.300 nan 0.000 0.551 309 A N 0.942 123.855 122.820 0.156 0.000 1.927 309 A HA -0.316 4.003 4.320 -0.002 0.000 0.220 309 A C 2.287 179.870 177.584 -0.001 0.000 1.185 309 A CA 2.329 54.422 52.037 0.094 0.000 0.639 309 A CB -0.820 18.200 19.000 0.033 0.000 0.820 309 A HN 0.593 nan 8.150 nan 0.000 0.451 310 Q N -2.915 116.809 119.800 -0.128 0.000 2.436 310 Q HA -0.071 4.268 4.340 -0.002 0.000 0.209 310 Q C 1.200 176.854 176.000 -0.577 0.000 0.965 310 Q CA 1.544 57.132 55.803 -0.359 0.000 0.910 310 Q CB -0.323 28.124 28.738 -0.486 0.000 0.980 310 Q HN 0.738 nan 8.270 nan 0.000 0.491 311 Y N -0.980 119.230 120.300 -0.149 0.000 2.483 311 Y HA 0.192 4.740 4.550 -0.002 0.000 0.258 311 Y C 0.352 175.998 175.900 -0.423 0.000 1.083 311 Y CA -0.680 57.182 58.100 -0.397 0.000 1.283 311 Y CB 0.165 38.172 38.460 -0.755 0.000 1.178 311 Y HN 0.219 nan 8.280 nan 0.000 0.515 312 H N 1.962 120.966 119.070 -0.110 0.000 3.046 312 H HA 0.175 4.730 4.556 -0.002 0.000 0.303 312 H C -0.945 174.443 175.328 0.100 0.000 1.002 312 H CA 0.086 56.195 56.048 0.102 0.000 1.460 312 H CB 0.191 30.078 29.762 0.209 0.000 1.493 312 H HN 0.048 nan 8.280 nan 0.000 0.559 313 D N 6.983 127.278 120.400 -0.175 0.000 2.402 313 D HA 0.177 4.815 4.640 -0.002 0.000 0.252 313 D C -2.086 174.060 176.300 -0.255 0.000 1.294 313 D CA -2.239 51.617 54.000 -0.241 0.000 0.948 313 D CB 1.639 42.412 40.800 -0.045 0.000 1.202 313 D HN 0.348 nan 8.370 nan 0.000 0.561 314 P HA -0.039 nan 4.420 nan 0.000 0.222 314 P C 0.231 177.523 177.300 -0.014 0.000 1.147 314 P CA 0.628 63.656 63.100 -0.122 0.000 0.790 314 P CB 0.520 32.188 31.700 -0.052 0.000 0.780 315 D N -0.367 120.015 120.400 -0.029 0.000 2.319 315 D HA 0.006 4.644 4.640 -0.002 0.000 0.230 315 D C 0.246 176.555 176.300 0.015 0.000 1.094 315 D CA 0.722 54.723 54.000 0.003 0.000 0.856 315 D CB -0.184 40.613 40.800 -0.004 0.000 0.915 315 D HN 0.181 nan 8.370 nan 0.000 0.517 316 D N 0.386 120.803 120.400 0.028 0.000 3.007 316 D HA 0.049 4.688 4.640 -0.002 0.000 0.363 316 D C -0.786 175.559 176.300 0.076 0.000 1.474 316 D CA -0.151 53.873 54.000 0.040 0.000 0.767 316 D CB 0.052 40.873 40.800 0.036 0.000 1.227 316 D HN -0.112 nan 8.370 nan 0.000 0.471 317 E N 1.480 121.736 120.200 0.093 0.000 3.132 317 E HA 0.260 4.608 4.350 -0.002 0.000 0.241 317 E C -2.398 174.290 176.600 0.147 0.000 1.196 317 E CA -1.566 54.911 56.400 0.128 0.000 0.869 317 E CB 1.489 31.274 29.700 0.142 0.000 1.387 317 E HN 0.179 nan 8.360 nan 0.000 0.393 318 P HA 0.018 nan 4.420 nan 0.000 0.272 318 P C 0.046 177.525 177.300 0.299 0.000 1.223 318 P CA -0.310 62.913 63.100 0.205 0.000 0.784 318 P CB 0.839 32.652 31.700 0.189 0.000 0.923 319 V N -1.418 118.624 119.914 0.214 0.000 3.211 319 V HA 0.848 4.967 4.120 -0.002 0.000 0.319 319 V C 0.126 176.275 176.094 0.091 0.000 1.096 319 V CA -1.267 61.110 62.300 0.129 0.000 1.029 319 V CB 0.703 32.556 31.823 0.050 0.000 1.137 319 V HN 0.684 nan 8.190 nan 0.000 0.453 320 A N 0.425 123.087 122.820 -0.264 0.000 2.293 320 A HA 0.575 4.894 4.320 -0.002 0.000 0.302 320 A C -0.132 177.423 177.584 -0.048 0.000 1.119 320 A CA -0.515 51.285 52.037 -0.396 0.000 0.823 320 A CB 0.052 18.541 19.000 -0.852 0.000 1.097 320 A HN 0.944 nan 8.150 nan 0.000 0.491 321 D N 1.294 121.712 120.400 0.030 0.000 2.400 321 D HA 0.298 4.936 4.640 -0.002 0.000 0.238 321 D C -2.284 174.174 176.300 0.263 0.000 1.157 321 D CA -0.548 53.528 54.000 0.127 0.000 0.889 321 D CB 0.002 40.868 40.800 0.109 0.000 1.199 321 D HN 0.192 nan 8.370 nan 0.000 0.436 322 P HA -0.064 nan 4.420 nan 0.000 0.262 322 P C -0.783 176.633 177.300 0.193 0.000 1.182 322 P CA 0.290 63.486 63.100 0.161 0.000 0.761 322 P CB 0.020 31.782 31.700 0.104 0.000 0.795 323 Y N 3.605 123.836 120.300 -0.115 0.000 2.369 323 Y HA 0.247 4.795 4.550 -0.002 0.000 0.337 323 Y C -0.038 175.786 175.900 -0.126 0.000 0.961 323 Y CA -1.248 56.628 58.100 -0.374 0.000 1.186 323 Y CB 0.449 38.588 38.460 -0.536 0.000 1.139 323 Y HN 0.264 nan 8.280 nan 0.000 0.494 324 D N 5.985 126.184 120.400 -0.335 0.000 2.352 324 D HA 0.033 4.672 4.640 -0.002 0.000 0.245 324 D C -0.178 175.860 176.300 -0.435 0.000 1.224 324 D CA 0.070 53.914 54.000 -0.261 0.000 0.879 324 D CB 0.683 41.435 40.800 -0.079 0.000 1.057 324 D HN 0.842 nan 8.370 nan 0.000 0.491 325 Q N 1.604 121.150 119.800 -0.423 0.000 2.182 325 Q HA 0.123 4.462 4.340 -0.002 0.000 0.270 325 Q C 0.803 176.620 176.000 -0.305 0.000 0.861 325 Q CA -0.442 55.127 55.803 -0.391 0.000 1.098 325 Q CB 0.215 28.659 28.738 -0.491 0.000 1.188 325 Q HN 0.280 nan 8.270 nan 0.000 0.464 326 S N 0.624 116.264 115.700 -0.100 0.000 2.419 326 S HA -0.213 4.255 4.470 -0.002 0.000 0.233 326 S C 1.653 176.250 174.600 -0.005 0.000 1.016 326 S CA 0.864 59.031 58.200 -0.055 0.000 0.974 326 S CB -0.922 62.280 63.200 0.003 0.000 0.786 326 S HN 0.662 nan 8.310 nan 0.000 0.492 327 F N 2.438 122.454 119.950 0.109 0.000 2.236 327 F HA 0.013 4.539 4.527 -0.002 0.000 0.302 327 F C 2.003 177.973 175.800 0.283 0.000 1.073 327 F CA 1.235 59.383 58.000 0.247 0.000 1.336 327 F CB -0.762 38.504 39.000 0.442 0.000 1.040 327 F HN 0.064 nan 8.300 nan 0.000 0.507 328 E N 0.947 120.667 120.200 -0.801 0.000 2.209 328 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 328 E C 2.088 178.609 176.600 -0.132 0.000 0.993 328 E CA 1.468 57.532 56.400 -0.561 0.000 0.819 328 E CB -0.436 28.911 29.700 -0.589 0.000 0.745 328 E HN 0.651 nan 8.360 nan 0.000 0.477 329 S N -0.334 115.329 115.700 -0.062 0.000 2.572 329 S HA 0.191 4.660 4.470 -0.002 0.000 0.228 329 S C 0.693 175.333 174.600 0.066 0.000 0.963 329 S CA -0.471 57.730 58.200 0.001 0.000 0.939 329 S CB 0.424 63.611 63.200 -0.021 0.000 0.804 329 S HN -0.033 nan 8.310 nan 0.000 0.480 330 R N 1.271 121.863 120.500 0.153 0.000 2.474 330 R HA 0.392 4.731 4.340 -0.002 0.000 0.295 330 R C -1.500 174.946 176.300 0.244 0.000 0.980 330 R CA -0.455 55.741 56.100 0.161 0.000 0.934 330 R CB 0.620 31.016 30.300 0.160 0.000 1.101 330 R HN 0.196 nan 8.270 nan 0.000 0.469 331 D N 4.809 125.283 120.400 0.123 0.000 2.303 331 D HA 0.363 5.002 4.640 -0.002 0.000 0.236 331 D C -0.396 175.903 176.300 -0.001 0.000 1.068 331 D CA -0.163 53.926 54.000 0.147 0.000 0.830 331 D CB 1.608 42.461 40.800 0.088 0.000 1.109 331 D HN 0.318 nan 8.370 nan 0.000 0.496 332 L N 1.057 122.262 121.223 -0.031 0.000 2.341 332 L HA 0.497 4.836 4.340 -0.002 0.000 0.254 332 L C 0.032 176.822 176.870 -0.133 0.000 1.040 332 L CA -1.044 53.588 54.840 -0.347 0.000 0.837 332 L CB 1.815 43.198 42.059 -1.126 0.000 1.425 332 L HN 0.057 nan 8.230 nan 0.000 0.414 333 L N 0.755 121.885 121.223 -0.155 0.000 2.479 333 L HA 0.292 4.631 4.340 -0.002 0.000 0.249 333 L C 1.341 178.241 176.870 0.050 0.000 1.178 333 L CA -0.368 54.459 54.840 -0.021 0.000 0.811 333 L CB 0.609 42.639 42.059 -0.049 0.000 1.187 333 L HN 0.570 nan 8.230 nan 0.000 0.480 334 I N 0.196 120.831 120.570 0.109 0.000 2.163 334 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 334 I C 1.774 177.934 176.117 0.072 0.000 1.085 334 I CA 1.373 62.771 61.300 0.164 0.000 1.347 334 I CB -0.219 37.842 38.000 0.103 0.000 1.044 334 I HN 0.736 nan 8.210 nan 0.000 0.408 335 D N 0.637 121.022 120.400 -0.024 0.000 2.178 335 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 335 D C 2.119 178.355 176.300 -0.107 0.000 0.980 335 D CA 1.126 55.074 54.000 -0.087 0.000 0.842 335 D CB -0.095 40.654 40.800 -0.085 0.000 0.948 335 D HN 0.436 nan 8.370 nan 0.000 0.472 336 E N -0.667 119.446 120.200 -0.144 0.000 2.047 336 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 336 E C 2.142 178.583 176.600 -0.264 0.000 0.987 336 E CA 0.639 56.888 56.400 -0.251 0.000 0.799 336 E CB -0.174 29.307 29.700 -0.365 0.000 0.752 336 E HN 0.418 nan 8.360 nan 0.000 0.449 337 W N 1.729 122.973 121.300 -0.092 0.000 2.363 337 W HA -0.129 4.530 4.660 -0.002 0.000 0.296 337 W C 2.462 178.973 176.519 -0.013 0.000 1.212 337 W CA 0.695 57.987 57.345 -0.088 0.000 1.260 337 W CB 0.061 29.530 29.460 0.016 0.000 1.131 337 W HN 0.007 nan 8.180 nan 0.000 0.530 338 K N 0.255 120.712 120.400 0.094 0.000 2.057 338 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 338 K C 2.295 178.902 176.600 0.012 0.000 1.050 338 K CA 1.720 57.858 56.287 -0.248 0.000 0.935 338 K CB -0.493 31.585 32.500 -0.704 0.000 0.715 338 K HN 0.023 nan 8.250 nan 0.000 0.439 339 S N 0.773 116.465 115.700 -0.012 0.000 2.368 339 S HA -0.068 4.401 4.470 -0.002 0.000 0.224 339 S C 2.040 176.704 174.600 0.107 0.000 1.029 339 S CA 0.772 58.996 58.200 0.041 0.000 0.988 339 S CB -0.267 62.917 63.200 -0.027 0.000 0.838 339 S HN 0.377 nan 8.310 nan 0.000 0.462 340 L N 0.893 122.146 121.223 0.051 0.000 2.042 340 L HA -0.127 4.211 4.340 -0.002 0.000 0.210 340 L C 2.843 179.925 176.870 0.353 0.000 1.076 340 L CA 1.805 56.697 54.840 0.086 0.000 0.749 340 L CB -1.233 40.658 42.059 -0.280 0.000 0.893 340 L HN 0.374 nan 8.230 nan 0.000 0.432 341 T N -1.413 113.420 114.554 0.466 0.000 2.708 341 T HA -0.269 4.080 4.350 -0.002 0.000 0.266 341 T C 1.707 176.602 174.700 0.324 0.000 1.037 341 T CA 1.514 63.947 62.100 0.555 0.000 1.146 341 T CB -0.452 68.881 68.868 0.774 0.000 0.865 341 T HN 0.260 nan 8.240 nan 0.000 0.435 342 Y N 2.466 122.790 120.300 0.040 0.000 2.165 342 Y HA -0.207 4.342 4.550 -0.002 0.000 0.286 342 Y C 2.084 177.886 175.900 -0.164 0.000 1.155 342 Y CA 1.418 59.293 58.100 -0.375 0.000 1.164 342 Y CB -0.579 37.613 38.460 -0.446 0.000 0.978 342 Y HN 0.177 nan 8.280 nan 0.000 0.513 343 D N -0.119 120.269 120.400 -0.019 0.000 2.149 343 D HA -0.170 4.468 4.640 -0.002 0.000 0.198 343 D C 2.017 178.290 176.300 -0.044 0.000 0.990 343 D CA 1.515 55.482 54.000 -0.055 0.000 0.839 343 D CB -0.161 40.668 40.800 0.047 0.000 0.948 343 D HN 0.473 nan 8.370 nan 0.000 0.460 344 E N 0.388 120.611 120.200 0.039 0.000 2.107 344 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 344 E C 2.453 179.071 176.600 0.031 0.000 0.982 344 E CA 0.164 56.599 56.400 0.058 0.000 0.809 344 E CB -0.184 29.559 29.700 0.071 0.000 0.756 344 E HN 0.157 nan 8.360 nan 0.000 0.459 345 V N 2.709 122.595 119.914 -0.046 0.000 2.237 345 V HA -0.253 3.865 4.120 -0.002 0.000 0.245 345 V C 2.585 178.633 176.094 -0.077 0.000 1.046 345 V CA 1.992 64.251 62.300 -0.068 0.000 1.007 345 V CB -0.680 31.051 31.823 -0.152 0.000 0.638 345 V HN 0.341 nan 8.190 nan 0.000 0.445 346 I N 0.186 120.595 120.570 -0.268 0.000 2.454 346 I HA -0.116 4.052 4.170 -0.002 0.000 0.254 346 I C 2.157 178.237 176.117 -0.062 0.000 1.156 346 I CA 1.982 63.149 61.300 -0.222 0.000 1.433 346 I CB -0.591 37.169 38.000 -0.400 0.000 1.082 346 I HN 0.419 nan 8.210 nan 0.000 0.432 347 S N 0.152 115.840 115.700 -0.021 0.000 2.575 347 S HA 0.120 4.588 4.470 -0.002 0.000 0.215 347 S C 0.575 175.219 174.600 0.074 0.000 0.966 347 S CA -0.676 57.536 58.200 0.020 0.000 0.911 347 S CB -0.877 62.333 63.200 0.017 0.000 0.780 347 S HN 0.426 nan 8.310 nan 0.000 0.514 348 F N 2.801 122.741 119.950 -0.016 0.000 2.607 348 F HA 0.392 4.918 4.527 -0.002 0.000 0.374 348 F C -0.357 175.453 175.800 0.017 0.000 1.104 348 F CA -0.185 57.821 58.000 0.010 0.000 1.296 348 F CB 0.624 39.638 39.000 0.024 0.000 1.085 348 F HN -0.033 nan 8.300 nan 0.000 0.584 349 V N 7.952 127.250 119.914 -1.027 0.000 2.483 349 V HA 0.313 4.431 4.120 -0.002 0.000 0.297 349 V C -2.061 173.357 176.094 -1.127 0.000 1.027 349 V CA -1.853 59.988 62.300 -0.765 0.000 0.855 349 V CB 1.499 33.111 31.823 -0.353 0.000 0.995 349 V HN 0.679 nan 8.190 nan 0.000 0.424 350 P HA 0.134 nan 4.420 nan 0.000 0.267 350 P C -2.427 174.760 177.300 -0.188 0.000 1.201 350 P CA -0.576 62.355 63.100 -0.281 0.000 0.775 350 P CB -0.241 31.450 31.700 -0.016 0.000 0.854 351 P HA 0.227 nan 4.420 nan 0.000 0.272 351 P C -2.460 174.833 177.300 -0.012 0.000 1.223 351 P CA -1.118 61.972 63.100 -0.016 0.000 0.784 351 P CB -0.379 31.349 31.700 0.045 0.000 0.923 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 352 P CB 0.000 31.690 31.700 -0.017 0.000 0.726