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 3jts_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SMSRPGRWEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WVEQEGPEYW DRETRNMKAE TQNAPVNLRN LRGYYNQSEA GSHTIQRMYG DATA SEQUENCE cDLGPDGRLL RGYHQSAYDG KDYIALNEDL RSWTAADMAA QNTQRKWEAA DATA SEQUENCE GEAEQHRTYL EGEcLEWLRR YLENGKETLQ RADPPKTHVT HHPVSDQEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGKEQRYTcH VQHEGLREPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.642 174.900 -0.430 0.000 0.946 1 G CA 0.000 44.948 45.100 -0.254 0.000 0.502 2 S N 0.338 115.744 115.700 -0.489 0.000 2.594 2 S HA 0.690 5.158 4.470 -0.002 0.000 0.322 2 S C -0.705 173.678 174.600 -0.362 0.000 1.085 2 S CA -0.744 57.257 58.200 -0.332 0.000 1.116 2 S CB 0.665 63.774 63.200 -0.152 0.000 0.979 2 S HN 0.667 nan 8.310 nan 0.000 0.465 3 H N 1.784 120.882 119.070 0.046 0.000 2.616 3 H HA 0.839 5.394 4.556 -0.003 0.000 0.353 3 H C -0.099 175.277 175.328 0.081 0.000 1.170 3 H CA -0.652 55.435 56.048 0.064 0.000 1.212 3 H CB 2.015 31.809 29.762 0.053 0.000 1.653 3 H HN 0.846 nan 8.280 nan 0.000 0.537 4 S N 0.904 116.748 115.700 0.240 0.000 2.565 4 S HA 0.360 4.828 4.470 -0.002 0.000 0.274 4 S C -0.849 173.880 174.600 0.215 0.000 1.144 4 S CA -1.013 57.307 58.200 0.200 0.000 0.849 4 S CB 2.046 65.347 63.200 0.168 0.000 1.103 4 S HN 0.591 nan 8.310 nan 0.000 0.455 5 M N 2.268 122.002 119.600 0.223 0.000 2.383 5 M HA 0.659 5.138 4.480 -0.002 0.000 0.325 5 M C -1.447 174.962 176.300 0.182 0.000 1.092 5 M CA -0.360 55.087 55.300 0.245 0.000 0.961 5 M CB 1.239 34.031 32.600 0.320 0.000 1.672 5 M HN 0.776 nan 8.290 nan 0.000 0.438 6 R N 3.571 124.129 120.500 0.098 0.000 2.673 6 R HA 0.453 4.792 4.340 -0.002 0.000 0.281 6 R C -2.059 174.018 176.300 -0.373 0.000 0.991 6 R CA -0.604 55.400 56.100 -0.161 0.000 0.896 6 R CB 1.767 31.924 30.300 -0.239 0.000 1.201 6 R HN 0.714 nan 8.270 nan 0.000 0.457 7 Y N 0.910 120.795 120.300 -0.691 0.000 2.409 7 Y HA 0.519 5.067 4.550 -0.002 0.000 0.339 7 Y C -0.320 175.099 175.900 -0.802 0.000 1.033 7 Y CA -0.612 57.150 58.100 -0.565 0.000 1.094 7 Y CB 1.689 39.699 38.460 -0.750 0.000 1.210 7 Y HN 0.367 nan 8.280 nan 0.000 0.456 8 F N 3.047 123.085 119.950 0.146 0.000 2.496 8 F HA 0.418 4.943 4.527 -0.002 0.000 0.341 8 F C -1.253 174.767 175.800 0.368 0.000 1.134 8 F CA -1.168 56.914 58.000 0.137 0.000 0.968 8 F CB 0.752 39.796 39.000 0.074 0.000 1.205 8 F HN 0.277 nan 8.300 nan 0.000 0.436 9 Y N 1.210 121.586 120.300 0.127 0.000 2.352 9 Y HA 0.605 5.153 4.550 -0.002 0.000 0.339 9 Y C 0.193 176.134 175.900 0.067 0.000 0.992 9 Y CA -1.821 56.309 58.100 0.049 0.000 1.100 9 Y CB 2.104 40.696 38.460 0.221 0.000 1.192 9 Y HN 0.374 nan 8.280 nan 0.000 0.458 10 T N 2.371 116.973 114.554 0.081 0.000 2.848 10 T HA 0.551 4.900 4.350 -0.002 0.000 0.285 10 T C -0.631 174.146 174.700 0.128 0.000 0.995 10 T CA -0.771 61.396 62.100 0.112 0.000 0.970 10 T CB 1.124 70.029 68.868 0.061 0.000 0.976 10 T HN 0.450 nan 8.240 nan 0.000 0.441 11 S N 2.917 118.756 115.700 0.231 0.000 2.519 11 S HA 0.618 5.086 4.470 -0.002 0.000 0.309 11 S C -0.695 174.016 174.600 0.185 0.000 1.100 11 S CA -0.773 57.596 58.200 0.281 0.000 1.059 11 S CB 0.965 64.378 63.200 0.356 0.000 1.008 11 S HN 0.558 nan 8.310 nan 0.000 0.478 12 M N 2.856 122.548 119.600 0.153 0.000 2.243 12 M HA 0.386 4.864 4.480 -0.002 0.000 0.324 12 M C 0.165 176.527 176.300 0.102 0.000 1.031 12 M CA -0.322 55.039 55.300 0.102 0.000 0.949 12 M CB 1.938 34.574 32.600 0.060 0.000 1.615 12 M HN 0.630 nan 8.290 nan 0.000 0.430 13 S N 3.081 118.838 115.700 0.096 0.000 2.580 13 S HA 0.625 5.094 4.470 -0.002 0.000 0.274 13 S C -0.208 174.410 174.600 0.030 0.000 1.329 13 S CA -0.795 57.453 58.200 0.081 0.000 1.036 13 S CB 0.808 64.077 63.200 0.115 0.000 0.919 13 S HN 0.743 nan 8.310 nan 0.000 0.515 14 R N 1.714 122.226 120.500 0.021 0.000 2.721 14 R HA 0.324 4.662 4.340 -0.002 0.000 0.272 14 R C -3.084 173.195 176.300 -0.035 0.000 1.721 14 R CA -1.570 54.523 56.100 -0.013 0.000 1.325 14 R CB 1.250 31.548 30.300 -0.003 0.000 1.271 14 R HN 0.471 nan 8.270 nan 0.000 0.556 15 P HA -0.010 nan 4.420 nan 0.000 0.267 15 P C 0.785 178.027 177.300 -0.098 0.000 1.200 15 P CA 0.585 63.650 63.100 -0.059 0.000 0.772 15 P CB 0.669 32.335 31.700 -0.057 0.000 0.855 16 G N 0.833 109.557 108.800 -0.128 0.000 2.283 16 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.280 16 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.280 16 G C 0.163 174.891 174.900 -0.287 0.000 1.029 16 G CA 0.296 45.274 45.100 -0.203 0.000 0.840 16 G HN 0.695 nan 8.290 nan 0.000 0.505 17 R N -2.076 118.269 120.500 -0.259 0.000 2.744 17 R HA 0.566 4.905 4.340 -0.002 0.000 0.279 17 R C 1.163 177.338 176.300 -0.210 0.000 0.977 17 R CA -0.833 55.097 56.100 -0.282 0.000 0.906 17 R CB 0.668 30.901 30.300 -0.113 0.000 1.197 17 R HN 0.122 nan 8.270 nan 0.000 0.463 18 W N 1.047 122.354 121.300 0.012 0.000 2.352 18 W HA -0.050 4.608 4.660 -0.003 0.000 0.322 18 W C 0.354 176.885 176.519 0.020 0.000 1.208 18 W CA 0.614 57.967 57.345 0.014 0.000 1.286 18 W CB 0.187 29.653 29.460 0.011 0.000 1.167 18 W HN 0.197 nan 8.180 nan 0.000 0.469 19 E N 0.290 120.650 120.200 0.266 0.000 2.238 19 E HA 0.234 4.582 4.350 -0.002 0.000 0.267 19 E C -2.050 174.625 176.600 0.124 0.000 0.887 19 E CA -2.002 54.498 56.400 0.166 0.000 0.769 19 E CB 1.377 31.163 29.700 0.144 0.000 1.187 19 E HN -0.190 nan 8.360 nan 0.000 0.416 20 P HA 0.101 nan 4.420 nan 0.000 0.280 20 P C -0.156 177.219 177.300 0.124 0.000 1.278 20 P CA -0.368 62.794 63.100 0.103 0.000 0.787 20 P CB 0.948 32.715 31.700 0.113 0.000 1.163 21 R N -0.664 119.916 120.500 0.132 0.000 2.604 21 R HA 0.561 4.899 4.340 -0.002 0.000 0.287 21 R C -1.108 175.347 176.300 0.258 0.000 0.970 21 R CA -0.641 55.552 56.100 0.155 0.000 0.946 21 R CB 0.951 31.307 30.300 0.094 0.000 1.127 21 R HN 0.510 nan 8.270 nan 0.000 0.473 22 F N 3.164 123.174 119.950 0.100 0.000 2.562 22 F HA 0.467 4.993 4.527 -0.002 0.000 0.319 22 F C -1.388 174.497 175.800 0.142 0.000 1.154 22 F CA -0.903 57.171 58.000 0.123 0.000 0.931 22 F CB 0.923 40.007 39.000 0.139 0.000 1.198 22 F HN 0.298 nan 8.300 nan 0.000 0.444 23 I N 5.016 125.275 120.570 -0.518 0.000 2.569 23 I HA 0.817 4.985 4.170 -0.002 0.000 0.296 23 I C -0.673 175.049 176.117 -0.658 0.000 1.028 23 I CA -0.676 60.385 61.300 -0.398 0.000 1.082 23 I CB 2.064 39.966 38.000 -0.163 0.000 1.264 23 I HN 0.712 nan 8.210 nan 0.000 0.429 24 A N 4.931 127.538 122.820 -0.356 0.000 2.422 24 A HA 0.923 5.242 4.320 -0.002 0.000 0.302 24 A C -1.171 176.432 177.584 0.032 0.000 1.041 24 A CA -0.643 51.255 52.037 -0.231 0.000 0.708 24 A CB 1.687 20.454 19.000 -0.389 0.000 1.257 24 A HN 0.802 nan 8.150 nan 0.000 0.414 25 V N -0.487 119.536 119.914 0.182 0.000 2.841 25 V HA 0.966 5.084 4.120 -0.002 0.000 0.310 25 V C 0.106 176.278 176.094 0.130 0.000 1.090 25 V CA -0.156 62.211 62.300 0.110 0.000 0.930 25 V CB 1.425 33.330 31.823 0.137 0.000 1.014 25 V HN 1.529 nan 8.190 nan 0.000 0.425 26 G N 2.149 110.753 108.800 -0.328 0.000 2.415 26 G HA2 0.693 4.651 3.960 -0.002 0.000 0.327 26 G HA3 0.693 4.651 3.960 -0.002 0.000 0.327 26 G C -1.916 172.656 174.900 -0.546 0.000 1.182 26 G CA -0.643 44.001 45.100 -0.760 0.000 0.924 26 G HN 0.670 nan 8.290 nan 0.000 0.470 27 Y N 0.903 121.244 120.300 0.068 0.000 2.373 27 Y HA 0.410 4.959 4.550 -0.003 0.000 0.336 27 Y C -0.089 176.093 175.900 0.470 0.000 0.979 27 Y CA -0.699 57.626 58.100 0.374 0.000 1.080 27 Y CB 2.759 41.392 38.460 0.288 0.000 1.190 27 Y HN 0.360 nan 8.280 nan 0.000 0.446 28 V N 5.073 125.323 119.914 0.560 0.000 2.364 28 V HA 0.236 4.354 4.120 -0.002 0.000 0.272 28 V C -0.101 176.220 176.094 0.379 0.000 1.036 28 V CA -0.496 61.985 62.300 0.302 0.000 0.880 28 V CB 0.597 32.441 31.823 0.034 0.000 0.991 28 V HN 0.956 nan 8.190 nan 0.000 0.460 29 D N 3.367 123.963 120.400 0.327 0.000 3.608 29 D HA -0.247 4.391 4.640 -0.002 0.000 0.152 29 D C 0.735 177.234 176.300 0.331 0.000 0.971 29 D CA 1.749 55.925 54.000 0.294 0.000 1.072 29 D CB -0.355 40.644 40.800 0.332 0.000 0.507 29 D HN 0.690 nan 8.370 nan 0.000 0.520 30 D N 0.490 121.080 120.400 0.317 0.000 2.336 30 D HA 0.100 4.739 4.640 -0.002 0.000 0.228 30 D C -0.244 176.454 176.300 0.664 0.000 1.120 30 D CA 0.519 54.735 54.000 0.359 0.000 0.839 30 D CB 0.039 40.886 40.800 0.079 0.000 0.932 30 D HN 0.065 nan 8.370 nan 0.000 0.509 31 T N 1.017 115.969 114.554 0.662 0.000 2.788 31 T HA 0.145 4.494 4.350 -0.002 0.000 0.296 31 T C 0.122 174.979 174.700 0.261 0.000 1.009 31 T CA -0.532 61.873 62.100 0.509 0.000 0.949 31 T CB 2.403 71.591 68.868 0.533 0.000 0.946 31 T HN -0.009 nan 8.240 nan 0.000 0.453 32 Q N 2.353 122.038 119.800 -0.192 0.000 2.421 32 Q HA 0.277 4.615 4.340 -0.002 0.000 0.255 32 Q C -0.175 175.721 176.000 -0.174 0.000 1.013 32 Q CA 0.163 55.584 55.803 -0.637 0.000 0.895 32 Q CB 0.330 28.590 28.738 -0.797 0.000 1.271 32 Q HN 0.824 nan 8.270 nan 0.000 0.460 33 F N 0.683 120.403 119.950 -0.382 0.000 2.897 33 F HA 0.273 4.799 4.527 -0.003 0.000 0.377 33 F C -0.804 174.857 175.800 -0.232 0.000 0.917 33 F CA -0.423 57.329 58.000 -0.412 0.000 1.079 33 F CB 0.273 38.938 39.000 -0.558 0.000 1.068 33 F HN 0.191 nan 8.300 nan 0.000 0.581 34 V N 0.251 119.673 119.914 -0.821 0.000 3.007 34 V HA 0.785 4.904 4.120 -0.002 0.000 0.311 34 V C -0.871 175.079 176.094 -0.239 0.000 1.120 34 V CA -0.960 61.119 62.300 -0.367 0.000 0.980 34 V CB 1.957 33.623 31.823 -0.261 0.000 1.033 34 V HN 0.580 nan 8.190 nan 0.000 0.429 35 R N 2.700 123.169 120.500 -0.052 0.000 2.651 35 R HA 0.652 4.990 4.340 -0.002 0.000 0.278 35 R C -2.772 173.590 176.300 0.103 0.000 1.010 35 R CA -0.513 55.576 56.100 -0.018 0.000 0.896 35 R CB 2.498 32.752 30.300 -0.077 0.000 1.211 35 R HN 0.910 nan 8.270 nan 0.000 0.456 36 F N 2.943 122.858 119.950 -0.058 0.000 2.562 36 F HA 0.336 4.862 4.527 -0.002 0.000 0.319 36 F C -1.592 174.169 175.800 -0.064 0.000 1.154 36 F CA -0.662 57.321 58.000 -0.029 0.000 0.931 36 F CB 1.754 40.765 39.000 0.019 0.000 1.198 36 F HN 0.636 nan 8.300 nan 0.000 0.444 37 D N 2.840 122.901 120.400 -0.565 0.000 2.481 37 D HA 0.212 4.851 4.640 -0.002 0.000 0.246 37 D C 0.612 176.632 176.300 -0.466 0.000 1.109 37 D CA -0.140 53.652 54.000 -0.347 0.000 0.845 37 D CB 1.877 42.550 40.800 -0.212 0.000 1.160 37 D HN 0.433 nan 8.370 nan 0.000 0.534 38 S N 2.384 118.011 115.700 -0.122 0.000 2.500 38 S HA -0.151 4.317 4.470 -0.002 0.000 0.239 38 S C 1.078 175.658 174.600 -0.032 0.000 0.989 38 S CA 0.710 58.920 58.200 0.017 0.000 0.951 38 S CB 0.066 63.439 63.200 0.289 0.000 0.759 38 S HN 0.422 nan 8.310 nan 0.000 0.523 39 D N 1.614 121.977 120.400 -0.061 0.000 2.327 39 D HA 0.434 5.073 4.640 -0.002 0.000 0.205 39 D C 1.148 177.403 176.300 -0.076 0.000 0.989 39 D CA 0.584 54.560 54.000 -0.039 0.000 0.873 39 D CB 0.039 40.827 40.800 -0.021 0.000 0.955 39 D HN 0.572 nan 8.370 nan 0.000 0.515 40 A N 0.231 122.966 122.820 -0.142 0.000 2.325 40 A HA 0.488 4.806 4.320 -0.002 0.000 0.260 40 A C 1.415 178.927 177.584 -0.120 0.000 1.133 40 A CA 0.590 52.541 52.037 -0.143 0.000 0.801 40 A CB 0.229 19.108 19.000 -0.203 0.000 1.092 40 A HN 0.145 nan 8.150 nan 0.000 0.504 41 A N -0.779 121.980 122.820 -0.103 0.000 1.901 41 A HA 0.146 4.464 4.320 -0.002 0.000 0.210 41 A C 2.349 179.888 177.584 -0.076 0.000 1.208 41 A CA 1.510 53.503 52.037 -0.074 0.000 0.644 41 A CB -1.317 17.648 19.000 -0.059 0.000 0.863 41 A HN 1.596 nan 8.150 nan 0.000 0.454 42 S N -0.857 114.786 115.700 -0.095 0.000 2.381 42 S HA -0.328 4.140 4.470 -0.002 0.000 0.230 42 S C 0.986 175.554 174.600 -0.053 0.000 1.052 42 S CA 1.582 59.734 58.200 -0.080 0.000 1.068 42 S CB -0.541 62.598 63.200 -0.103 0.000 0.918 42 S HN 0.579 nan 8.310 nan 0.000 0.448 43 Q N 0.141 119.878 119.800 -0.104 0.000 2.494 43 Q HA -0.149 4.189 4.340 -0.002 0.000 0.266 43 Q C -0.439 175.663 176.000 0.170 0.000 1.053 43 Q CA 1.193 56.984 55.803 -0.019 0.000 1.029 43 Q CB -1.520 27.243 28.738 0.043 0.000 1.423 43 Q HN 0.817 nan 8.270 nan 0.000 0.516 44 R N -0.664 119.913 120.500 0.128 0.000 2.771 44 R HA 0.560 4.899 4.340 -0.002 0.000 0.274 44 R C -0.047 176.472 176.300 0.365 0.000 0.987 44 R CA -1.295 54.974 56.100 0.282 0.000 0.908 44 R CB 0.847 31.225 30.300 0.129 0.000 1.213 44 R HN 0.068 nan 8.270 nan 0.000 0.468 45 M N 2.071 121.972 119.600 0.502 0.000 2.303 45 M HA 0.035 4.514 4.480 -0.002 0.000 0.350 45 M C -0.640 175.829 176.300 0.282 0.000 1.518 45 M CA 1.113 56.706 55.300 0.487 0.000 1.070 45 M CB 0.164 33.070 32.600 0.510 0.000 1.910 45 M HN 0.389 nan 8.290 nan 0.000 0.458 46 E N 7.151 127.430 120.200 0.132 0.000 2.214 46 E HA 0.492 4.841 4.350 -0.002 0.000 0.274 46 E C -2.380 174.205 176.600 -0.026 0.000 0.977 46 E CA -1.957 54.385 56.400 -0.096 0.000 0.827 46 E CB 0.891 30.523 29.700 -0.113 0.000 1.130 46 E HN 0.493 nan 8.360 nan 0.000 0.394 47 P HA 0.124 nan 4.420 nan 0.000 0.272 47 P C -0.190 177.064 177.300 -0.076 0.000 1.240 47 P CA -0.252 62.864 63.100 0.028 0.000 0.791 47 P CB 0.890 32.544 31.700 -0.075 0.000 0.978 48 R N -0.624 119.808 120.500 -0.114 0.000 2.496 48 R HA 0.503 4.842 4.340 -0.002 0.000 0.369 48 R C -0.454 175.700 176.300 -0.243 0.000 0.896 48 R CA -0.336 55.660 56.100 -0.173 0.000 1.147 48 R CB 0.240 30.424 30.300 -0.193 0.000 1.697 48 R HN 0.615 nan 8.270 nan 0.000 0.518 49 A N 0.445 123.055 122.820 -0.349 0.000 2.488 49 A HA 0.613 4.931 4.320 -0.002 0.000 0.295 49 A C -2.347 174.873 177.584 -0.606 0.000 1.045 49 A CA -1.101 50.570 52.037 -0.610 0.000 0.703 49 A CB 1.803 20.103 19.000 -1.165 0.000 1.271 49 A HN -0.179 nan 8.150 nan 0.000 0.400 50 P HA -0.183 nan 4.420 nan 0.000 0.216 50 P C 1.277 178.510 177.300 -0.111 0.000 1.154 50 P CA 1.970 64.957 63.100 -0.189 0.000 0.865 50 P CB -0.085 31.573 31.700 -0.069 0.000 0.789 51 W N -1.604 119.721 121.300 0.040 0.000 2.961 51 W HA 0.115 4.773 4.660 -0.002 0.000 0.240 51 W C 0.452 177.010 176.519 0.064 0.000 1.305 51 W CA 0.180 57.551 57.345 0.043 0.000 1.465 51 W CB -1.284 28.190 29.460 0.024 0.000 1.135 51 W HN -0.163 nan 8.180 nan 0.000 0.688 52 V N 0.862 120.764 119.914 -0.020 0.000 3.263 52 V HA -0.092 4.027 4.120 -0.002 0.000 0.248 52 V C 2.138 178.379 176.094 0.245 0.000 1.145 52 V CA 1.065 63.409 62.300 0.073 0.000 1.107 52 V CB -0.318 31.499 31.823 -0.009 0.000 0.797 52 V HN 0.033 nan 8.190 nan 0.000 0.467 53 E N 1.485 121.812 120.200 0.211 0.000 2.150 53 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 53 E C 2.191 178.945 176.600 0.256 0.000 0.985 53 E CA 1.344 57.899 56.400 0.258 0.000 0.814 53 E CB -0.152 29.589 29.700 0.068 0.000 0.752 53 E HN 0.774 nan 8.360 nan 0.000 0.466 54 Q N 1.196 121.102 119.800 0.178 0.000 2.364 54 Q HA -0.068 4.270 4.340 -0.002 0.000 0.207 54 Q C 0.175 176.258 176.000 0.138 0.000 0.970 54 Q CA 0.673 56.564 55.803 0.147 0.000 0.888 54 Q CB -0.153 28.661 28.738 0.127 0.000 0.951 54 Q HN 0.101 nan 8.270 nan 0.000 0.469 55 E N 2.102 122.352 120.200 0.084 0.000 2.415 55 E HA 0.143 4.491 4.350 -0.002 0.000 0.263 55 E C 0.363 177.042 176.600 0.133 0.000 0.995 55 E CA 0.557 56.898 56.400 -0.099 0.000 0.915 55 E CB 0.513 29.686 29.700 -0.878 0.000 0.951 55 E HN 0.356 nan 8.360 nan 0.000 0.449 56 G N 3.704 112.596 108.800 0.154 0.000 2.732 56 G HA2 0.034 3.992 3.960 -0.002 0.000 0.244 56 G HA3 0.034 3.992 3.960 -0.002 0.000 0.244 56 G C -1.268 173.865 174.900 0.388 0.000 1.226 56 G CA -0.802 44.445 45.100 0.244 0.000 0.860 56 G HN 0.356 nan 8.290 nan 0.000 0.583 57 P HA -0.066 nan 4.420 nan 0.000 0.223 57 P C 1.128 178.627 177.300 0.331 0.000 1.151 57 P CA 1.066 64.402 63.100 0.394 0.000 0.787 57 P CB 0.375 32.215 31.700 0.233 0.000 0.788 58 E N -1.386 118.967 120.200 0.256 0.000 2.208 58 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 58 E C 1.942 178.665 176.600 0.206 0.000 0.988 58 E CA 0.306 56.826 56.400 0.200 0.000 0.828 58 E CB -0.366 29.430 29.700 0.160 0.000 0.763 58 E HN 0.165 nan 8.360 nan 0.000 0.478 59 Y N -0.484 119.865 120.300 0.081 0.000 2.133 59 Y HA -0.236 4.313 4.550 -0.002 0.000 0.287 59 Y C 1.447 177.290 175.900 -0.096 0.000 1.134 59 Y CA 1.891 59.959 58.100 -0.054 0.000 1.133 59 Y CB -0.568 37.752 38.460 -0.234 0.000 0.987 59 Y HN 0.076 nan 8.280 nan 0.000 0.502 60 W N 1.265 122.797 121.300 0.386 0.000 2.374 60 W HA -0.165 4.494 4.660 -0.002 0.000 0.288 60 W C 2.152 178.724 176.519 0.089 0.000 1.218 60 W CA 1.121 58.616 57.345 0.249 0.000 1.245 60 W CB -0.361 29.248 29.460 0.248 0.000 1.126 60 W HN 0.118 nan 8.180 nan 0.000 0.545 61 D N -0.030 120.536 120.400 0.276 0.000 2.092 61 D HA -0.189 4.450 4.640 -0.002 0.000 0.193 61 D C 1.982 178.323 176.300 0.067 0.000 0.994 61 D CA 1.399 55.494 54.000 0.159 0.000 0.828 61 D CB -0.743 40.136 40.800 0.132 0.000 0.963 61 D HN 0.136 nan 8.370 nan 0.000 0.450 62 R N 0.624 121.128 120.500 0.007 0.000 2.112 62 R HA -0.181 4.158 4.340 -0.002 0.000 0.242 62 R C 2.083 178.315 176.300 -0.112 0.000 1.137 62 R CA 1.568 57.629 56.100 -0.066 0.000 0.944 62 R CB 0.076 30.303 30.300 -0.121 0.000 0.857 62 R HN 0.162 nan 8.270 nan 0.000 0.435 63 E N -0.697 119.395 120.200 -0.180 0.000 2.106 63 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 63 E C 2.035 178.609 176.600 -0.043 0.000 0.984 63 E CA 1.501 57.813 56.400 -0.146 0.000 0.806 63 E CB -0.304 29.303 29.700 -0.155 0.000 0.750 63 E HN 0.384 nan 8.360 nan 0.000 0.458 64 T N 1.562 116.148 114.554 0.054 0.000 2.708 64 T HA -0.133 4.215 4.350 -0.002 0.000 0.266 64 T C 1.888 176.560 174.700 -0.047 0.000 1.037 64 T CA 1.168 63.301 62.100 0.056 0.000 1.146 64 T CB -0.118 68.843 68.868 0.154 0.000 0.865 64 T HN 0.170 nan 8.240 nan 0.000 0.435 65 R N 1.229 121.712 120.500 -0.028 0.000 2.117 65 R HA -0.084 4.254 4.340 -0.002 0.000 0.243 65 R C 2.154 178.393 176.300 -0.102 0.000 1.143 65 R CA 1.446 57.518 56.100 -0.047 0.000 0.968 65 R CB -0.390 29.895 30.300 -0.025 0.000 0.863 65 R HN 0.370 nan 8.270 nan 0.000 0.444 66 N N -0.002 118.623 118.700 -0.126 0.000 2.331 66 N HA -0.052 4.686 4.740 -0.002 0.000 0.180 66 N C 1.642 177.002 175.510 -0.249 0.000 1.019 66 N CA 1.038 53.999 53.050 -0.149 0.000 0.881 66 N CB -0.004 38.412 38.487 -0.119 0.000 0.972 66 N HN 0.144 nan 8.380 nan 0.000 0.435 67 M N 0.738 120.108 119.600 -0.384 0.000 2.193 67 M HA 0.057 4.536 4.480 -0.002 0.000 0.265 67 M C 1.762 177.689 176.300 -0.623 0.000 1.071 67 M CA 0.948 55.806 55.300 -0.737 0.000 1.140 67 M CB -0.704 30.927 32.600 -1.615 0.000 1.369 67 M HN 0.054 nan 8.290 nan 0.000 0.423 68 K N 0.454 120.645 120.400 -0.349 0.000 2.032 68 K HA -0.095 4.223 4.320 -0.002 0.000 0.209 68 K C 2.105 178.601 176.600 -0.174 0.000 1.048 68 K CA 1.573 57.773 56.287 -0.146 0.000 0.927 68 K CB -0.263 32.212 32.500 -0.042 0.000 0.712 68 K HN 0.278 nan 8.250 nan 0.000 0.441 69 A N 1.917 124.628 122.820 -0.181 0.000 1.892 69 A HA -0.235 4.083 4.320 -0.002 0.000 0.218 69 A C 1.965 179.415 177.584 -0.224 0.000 1.188 69 A CA 1.733 53.676 52.037 -0.156 0.000 0.631 69 A CB -0.399 18.526 19.000 -0.125 0.000 0.822 69 A HN 0.234 nan 8.150 nan 0.000 0.447 70 E N -0.319 119.651 120.200 -0.383 0.000 2.085 70 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 70 E C 2.112 178.341 176.600 -0.619 0.000 0.994 70 E CA 1.818 57.843 56.400 -0.625 0.000 0.801 70 E CB -1.022 27.916 29.700 -1.270 0.000 0.743 70 E HN 0.661 nan 8.360 nan 0.000 0.453 71 T N 1.694 115.946 114.554 -0.505 0.000 2.962 71 T HA -0.091 4.258 4.350 -0.002 0.000 0.270 71 T C 1.791 176.433 174.700 -0.097 0.000 1.088 71 T CA 0.863 62.831 62.100 -0.219 0.000 1.127 71 T CB 0.001 68.876 68.868 0.011 0.000 0.883 71 T HN 0.208 nan 8.240 nan 0.000 0.493 72 Q N 0.684 120.420 119.800 -0.106 0.000 2.204 72 Q HA 0.084 4.423 4.340 -0.002 0.000 0.198 72 Q C 1.791 177.763 176.000 -0.046 0.000 0.946 72 Q CA 0.601 56.374 55.803 -0.051 0.000 0.859 72 Q CB -0.072 28.641 28.738 -0.043 0.000 0.946 72 Q HN 0.385 nan 8.270 nan 0.000 0.474 73 N N 0.858 119.512 118.700 -0.076 0.000 2.494 73 N HA -0.008 4.730 4.740 -0.002 0.000 0.182 73 N C 1.369 176.868 175.510 -0.017 0.000 1.076 73 N CA 0.799 53.826 53.050 -0.039 0.000 0.908 73 N CB 0.004 38.469 38.487 -0.037 0.000 0.967 73 N HN 0.204 nan 8.380 nan 0.000 0.449 74 A N 1.930 124.726 122.820 -0.039 0.000 1.855 74 A HA -0.026 4.293 4.320 -0.002 0.000 0.215 74 A C -0.229 177.388 177.584 0.055 0.000 1.191 74 A CA 1.109 53.160 52.037 0.023 0.000 0.613 74 A CB -1.373 17.648 19.000 0.035 0.000 0.829 74 A HN 0.202 nan 8.150 nan 0.000 0.442 75 P HA -0.095 nan 4.420 nan 0.000 0.217 75 P C 1.572 178.892 177.300 0.033 0.000 1.150 75 P CA 1.546 64.678 63.100 0.053 0.000 0.832 75 P CB -0.240 31.490 31.700 0.050 0.000 0.787 76 V N 0.878 120.803 119.914 0.019 0.000 2.307 76 V HA -0.197 3.921 4.120 -0.002 0.000 0.245 76 V C 2.528 178.617 176.094 -0.008 0.000 1.045 76 V CA 1.950 64.251 62.300 0.001 0.000 1.024 76 V CB -1.537 30.287 31.823 0.002 0.000 0.651 76 V HN 0.081 nan 8.190 nan 0.000 0.449 77 N N 0.366 119.076 118.700 0.018 0.000 2.061 77 N HA -0.151 4.588 4.740 -0.002 0.000 0.193 77 N C 1.794 177.299 175.510 -0.008 0.000 1.030 77 N CA 1.596 54.660 53.050 0.024 0.000 0.856 77 N CB -0.433 38.102 38.487 0.080 0.000 1.023 77 N HN 0.402 nan 8.380 nan 0.000 0.424 78 L N 0.486 121.731 121.223 0.036 0.000 2.027 78 L HA -0.074 4.265 4.340 -0.002 0.000 0.206 78 L C 2.592 179.466 176.870 0.008 0.000 1.074 78 L CA 0.952 55.832 54.840 0.066 0.000 0.745 78 L CB -0.312 41.823 42.059 0.127 0.000 0.898 78 L HN 0.121 nan 8.230 nan 0.000 0.433 79 R N 0.439 120.933 120.500 -0.010 0.000 2.120 79 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 79 R C 1.944 178.156 176.300 -0.146 0.000 1.123 79 R CA 1.634 57.708 56.100 -0.043 0.000 0.975 79 R CB -0.211 30.073 30.300 -0.026 0.000 0.866 79 R HN 0.483 nan 8.270 nan 0.000 0.446 80 N N -0.327 118.247 118.700 -0.210 0.000 2.244 80 N HA -0.148 4.591 4.740 -0.002 0.000 0.183 80 N C 1.410 176.474 175.510 -0.743 0.000 1.016 80 N CA 0.836 53.623 53.050 -0.438 0.000 0.866 80 N CB 0.026 38.298 38.487 -0.359 0.000 0.980 80 N HN 0.118 nan 8.380 nan 0.000 0.430 81 L N 1.032 121.986 121.223 -0.448 0.000 2.179 81 L HA 0.007 4.345 4.340 -0.002 0.000 0.208 81 L C 2.189 178.948 176.870 -0.185 0.000 1.096 81 L CA 0.983 55.601 54.840 -0.370 0.000 0.779 81 L CB -0.160 41.539 42.059 -0.600 0.000 0.922 81 L HN 0.018 nan 8.230 nan 0.000 0.443 82 R N -0.637 119.782 120.500 -0.135 0.000 2.159 82 R HA -0.120 4.218 4.340 -0.002 0.000 0.237 82 R C 2.205 178.486 176.300 -0.031 0.000 1.131 82 R CA 1.121 57.201 56.100 -0.034 0.000 0.982 82 R CB -0.720 29.588 30.300 0.012 0.000 0.868 82 R HN 0.490 nan 8.270 nan 0.000 0.453 83 G N 0.252 108.964 108.800 -0.147 0.000 2.414 83 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.215 83 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.215 83 G C 0.853 175.717 174.900 -0.059 0.000 1.188 83 G CA 0.388 45.402 45.100 -0.143 0.000 0.783 83 G HN 0.217 nan 8.290 nan 0.000 0.537 84 Y N -0.452 119.790 120.300 -0.097 0.000 2.298 84 Y HA -0.051 4.497 4.550 -0.002 0.000 0.287 84 Y C 1.802 177.507 175.900 -0.325 0.000 1.164 84 Y CA 0.278 58.244 58.100 -0.223 0.000 1.229 84 Y CB -0.504 37.787 38.460 -0.282 0.000 0.977 84 Y HN 0.343 nan 8.280 nan 0.000 0.538 85 Y N -0.976 119.371 120.300 0.079 0.000 2.500 85 Y HA 0.197 4.746 4.550 -0.002 0.000 0.246 85 Y C 0.627 176.554 175.900 0.046 0.000 1.146 85 Y CA -0.669 57.470 58.100 0.066 0.000 1.230 85 Y CB -0.114 38.394 38.460 0.080 0.000 1.214 85 Y HN 0.057 nan 8.280 nan 0.000 0.526 86 N N 2.299 121.080 118.700 0.135 0.000 2.642 86 N HA -0.225 4.513 4.740 -0.002 0.000 0.269 86 N C -0.947 174.628 175.510 0.109 0.000 1.073 86 N CA 0.155 53.260 53.050 0.092 0.000 0.748 86 N CB -0.401 38.130 38.487 0.072 0.000 0.894 86 N HN 0.528 nan 8.380 nan 0.000 0.548 87 Q N 0.268 120.132 119.800 0.106 0.000 2.351 87 Q HA 0.481 4.819 4.340 -0.002 0.000 0.273 87 Q C 0.102 176.168 176.000 0.109 0.000 1.077 87 Q CA -0.818 55.059 55.803 0.123 0.000 0.843 87 Q CB 1.614 30.436 28.738 0.140 0.000 1.367 87 Q HN 0.467 nan 8.270 nan 0.000 0.449 88 S N -0.111 115.660 115.700 0.118 0.000 2.624 88 S HA 0.120 4.589 4.470 -0.002 0.000 0.263 88 S C 0.551 175.209 174.600 0.097 0.000 1.287 88 S CA -0.457 57.794 58.200 0.085 0.000 0.990 88 S CB 0.922 64.160 63.200 0.063 0.000 0.950 88 S HN 0.649 nan 8.310 nan 0.000 0.561 89 E N 0.889 121.126 120.200 0.062 0.000 2.150 89 E HA 0.076 4.425 4.350 -0.002 0.000 0.193 89 E C 1.772 178.398 176.600 0.043 0.000 0.985 89 E CA 1.226 57.659 56.400 0.055 0.000 0.814 89 E CB -0.446 29.273 29.700 0.033 0.000 0.752 89 E HN 0.798 nan 8.360 nan 0.000 0.466 90 A N 0.418 123.253 122.820 0.026 0.000 2.276 90 A HA 0.293 4.611 4.320 -0.002 0.000 0.212 90 A C 1.031 178.598 177.584 -0.029 0.000 1.230 90 A CA 0.476 52.509 52.037 -0.006 0.000 0.844 90 A CB -0.391 18.602 19.000 -0.012 0.000 0.860 90 A HN 0.149 nan 8.150 nan 0.000 0.486 91 G N 0.475 109.270 108.800 -0.009 0.000 2.332 91 G HA2 0.448 4.407 3.960 -0.002 0.000 0.310 91 G HA3 0.448 4.407 3.960 -0.002 0.000 0.310 91 G C -0.007 174.699 174.900 -0.323 0.000 1.123 91 G CA 0.105 45.116 45.100 -0.147 0.000 0.873 91 G HN 0.421 nan 8.290 nan 0.000 0.460 92 S N 2.324 117.762 115.700 -0.437 0.000 2.475 92 S HA 0.596 5.065 4.470 -0.002 0.000 0.281 92 S C -0.363 173.886 174.600 -0.585 0.000 1.198 92 S CA -0.788 57.203 58.200 -0.349 0.000 1.063 92 S CB 1.173 64.257 63.200 -0.193 0.000 0.972 92 S HN 0.670 nan 8.310 nan 0.000 0.486 93 H N 0.818 119.859 119.070 -0.049 0.000 2.941 93 H HA 0.614 5.169 4.556 -0.002 0.000 0.344 93 H C -0.769 174.503 175.328 -0.095 0.000 1.235 93 H CA -0.795 55.167 56.048 -0.142 0.000 1.149 93 H CB 2.060 31.733 29.762 -0.147 0.000 1.885 93 H HN 0.643 nan 8.280 nan 0.000 0.558 94 T N 2.040 116.565 114.554 -0.049 0.000 2.937 94 T HA 0.419 4.768 4.350 -0.002 0.000 0.297 94 T C 0.203 174.955 174.700 0.088 0.000 0.991 94 T CA -0.559 61.553 62.100 0.020 0.000 0.990 94 T CB 0.820 69.679 68.868 -0.015 0.000 0.991 94 T HN 0.279 nan 8.240 nan 0.000 0.440 95 I N 3.331 124.018 120.570 0.195 0.000 2.312 95 I HA 0.336 4.505 4.170 -0.002 0.000 0.290 95 I C 0.267 176.518 176.117 0.224 0.000 1.008 95 I CA -0.642 60.801 61.300 0.238 0.000 1.226 95 I CB 1.406 39.555 38.000 0.248 0.000 1.371 95 I HN 0.427 nan 8.210 nan 0.000 0.468 96 Q N 5.879 125.804 119.800 0.208 0.000 2.235 96 Q HA 0.637 4.976 4.340 -0.002 0.000 0.256 96 Q C -0.596 175.546 176.000 0.237 0.000 0.951 96 Q CA -0.772 55.160 55.803 0.215 0.000 0.890 96 Q CB 2.555 31.398 28.738 0.174 0.000 1.279 96 Q HN 0.456 nan 8.270 nan 0.000 0.444 97 R N 2.270 122.908 120.500 0.230 0.000 2.522 97 R HA 0.488 4.827 4.340 -0.002 0.000 0.283 97 R C -1.801 174.471 176.300 -0.047 0.000 1.074 97 R CA -0.444 55.750 56.100 0.157 0.000 0.925 97 R CB 1.407 31.843 30.300 0.226 0.000 1.205 97 R HN 0.558 nan 8.270 nan 0.000 0.436 98 M N 5.650 125.176 119.600 -0.123 0.000 2.324 98 M HA 0.341 4.819 4.480 -0.002 0.000 0.288 98 M C -2.074 174.031 176.300 -0.325 0.000 1.097 98 M CA -0.638 54.441 55.300 -0.368 0.000 0.928 98 M CB 1.831 34.233 32.600 -0.329 0.000 1.648 98 M HN 0.718 nan 8.290 nan 0.000 0.460 99 Y N 1.792 121.798 120.300 -0.490 0.000 2.588 99 Y HA 0.961 5.510 4.550 -0.002 0.000 0.343 99 Y C -0.510 175.335 175.900 -0.093 0.000 1.065 99 Y CA -0.566 57.318 58.100 -0.360 0.000 1.038 99 Y CB 1.488 39.470 38.460 -0.795 0.000 1.297 99 Y HN 0.891 nan 8.280 nan 0.000 0.467 100 G N -0.569 108.403 108.800 0.286 0.000 2.322 100 G HA2 0.454 4.413 3.960 -0.002 0.000 0.295 100 G HA3 0.454 4.413 3.960 -0.002 0.000 0.295 100 G C -1.953 173.160 174.900 0.353 0.000 1.369 100 G CA -0.555 44.727 45.100 0.302 0.000 0.821 100 G HN 1.461 nan 8.290 nan 0.000 0.536 101 c N -0.003 118.768 118.600 0.286 0.000 2.364 101 c HA 0.760 5.329 4.570 -0.002 0.000 0.324 101 c C -1.034 173.178 174.090 0.204 0.000 1.234 101 c CA -1.472 54.988 56.329 0.219 0.000 1.417 101 c CB 0.794 43.389 42.510 0.142 0.000 2.101 101 c HN 0.578 nan 8.230 nan 0.000 0.466 102 D N 2.592 123.112 120.400 0.199 0.000 2.280 102 D HA 0.439 5.078 4.640 -0.002 0.000 0.243 102 D C -0.134 176.230 176.300 0.106 0.000 1.129 102 D CA 0.007 54.106 54.000 0.165 0.000 0.848 102 D CB 1.376 42.288 40.800 0.188 0.000 1.107 102 D HN 0.616 nan 8.370 nan 0.000 0.471 103 L N 2.426 123.713 121.223 0.106 0.000 2.331 103 L HA 0.498 4.836 4.340 -0.002 0.000 0.278 103 L C 0.672 177.576 176.870 0.056 0.000 1.106 103 L CA 0.159 55.048 54.840 0.082 0.000 0.824 103 L CB 0.877 43.003 42.059 0.112 0.000 1.142 103 L HN 0.389 nan 8.230 nan 0.000 0.443 104 G N 4.147 112.968 108.800 0.035 0.000 2.531 104 G HA2 0.467 4.426 3.960 -0.002 0.000 0.313 104 G HA3 0.467 4.426 3.960 -0.002 0.000 0.313 104 G C -2.049 172.858 174.900 0.013 0.000 1.238 104 G CA -0.929 44.182 45.100 0.018 0.000 0.994 104 G HN 0.596 nan 8.290 nan 0.000 0.493 105 P HA -0.015 nan 4.420 nan 0.000 0.219 105 P C 0.229 177.530 177.300 0.003 0.000 1.146 105 P CA 1.044 64.144 63.100 -0.000 0.000 0.808 105 P CB 0.041 31.738 31.700 -0.006 0.000 0.779 106 D N -2.019 118.382 120.400 0.002 0.000 2.437 106 D HA 0.153 4.792 4.640 -0.002 0.000 0.259 106 D C 1.664 177.966 176.300 0.003 0.000 1.118 106 D CA -0.626 53.374 54.000 0.000 0.000 1.017 106 D CB -0.275 40.522 40.800 -0.004 0.000 1.120 106 D HN -0.068 nan 8.370 nan 0.000 0.541 107 G N -0.637 108.163 108.800 -0.001 0.000 2.462 107 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.220 107 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.220 107 G C 0.872 175.770 174.900 -0.003 0.000 1.121 107 G CA 0.581 45.679 45.100 -0.003 0.000 0.758 107 G HN 0.305 nan 8.290 nan 0.000 0.559 108 R N -1.132 119.365 120.500 -0.006 0.000 2.738 108 R HA 0.437 4.776 4.340 -0.002 0.000 0.275 108 R C 0.046 176.345 176.300 -0.002 0.000 1.121 108 R CA -0.793 55.302 56.100 -0.009 0.000 1.207 108 R CB 0.080 30.372 30.300 -0.012 0.000 1.141 108 R HN 0.176 nan 8.270 nan 0.000 0.571 109 L N 1.774 122.994 121.223 -0.006 0.000 2.361 109 L HA 0.183 4.522 4.340 -0.002 0.000 0.278 109 L C 0.471 177.338 176.870 -0.004 0.000 1.113 109 L CA 0.425 55.265 54.840 0.001 0.000 0.849 109 L CB 0.559 42.615 42.059 -0.006 0.000 1.155 109 L HN 0.708 nan 8.230 nan 0.000 0.452 110 L N 3.939 125.166 121.223 0.007 0.000 2.375 110 L HA 0.357 4.696 4.340 -0.002 0.000 0.215 110 L C 0.238 177.093 176.870 -0.025 0.000 1.108 110 L CA 0.227 55.066 54.840 -0.002 0.000 0.830 110 L CB -0.082 41.985 42.059 0.013 0.000 0.959 110 L HN 0.837 nan 8.230 nan 0.000 0.457 111 R N -0.782 119.698 120.500 -0.034 0.000 2.764 111 R HA 0.499 4.837 4.340 -0.002 0.000 0.250 111 R C -1.076 175.119 176.300 -0.176 0.000 1.122 111 R CA 0.152 56.170 56.100 -0.136 0.000 1.022 111 R CB 0.908 31.131 30.300 -0.129 0.000 1.266 111 R HN 0.047 nan 8.270 nan 0.000 0.454 112 G N 2.466 111.084 108.800 -0.304 0.000 2.448 112 G HA2 0.645 4.603 3.960 -0.002 0.000 0.324 112 G HA3 0.645 4.603 3.960 -0.002 0.000 0.324 112 G C -1.627 173.021 174.900 -0.420 0.000 1.203 112 G CA -0.321 44.665 45.100 -0.190 0.000 0.954 112 G HN 0.317 nan 8.290 nan 0.000 0.480 113 Y N 0.126 120.481 120.300 0.091 0.000 2.499 113 Y HA 0.646 5.195 4.550 -0.002 0.000 0.347 113 Y C -0.031 175.950 175.900 0.135 0.000 0.987 113 Y CA -0.854 57.294 58.100 0.080 0.000 1.044 113 Y CB 2.771 41.250 38.460 0.030 0.000 1.245 113 Y HN 0.535 nan 8.280 nan 0.000 0.461 114 H N 2.896 122.083 119.070 0.195 0.000 3.184 114 H HA 0.243 4.798 4.556 -0.002 0.000 0.317 114 H C -1.783 173.687 175.328 0.237 0.000 1.065 114 H CA -0.644 55.487 56.048 0.137 0.000 1.462 114 H CB 1.591 31.319 29.762 -0.058 0.000 2.037 114 H HN 0.907 nan 8.280 nan 0.000 0.431 115 Q N 2.577 122.576 119.800 0.331 0.000 2.545 115 Q HA 0.601 4.940 4.340 -0.002 0.000 0.273 115 Q C -1.705 174.495 176.000 0.334 0.000 0.975 115 Q CA -1.008 55.020 55.803 0.376 0.000 0.876 115 Q CB 2.021 30.938 28.738 0.299 0.000 1.472 115 Q HN 0.373 nan 8.270 nan 0.000 0.389 116 S N 0.031 115.975 115.700 0.407 0.000 2.667 116 S HA 1.009 5.477 4.470 -0.002 0.000 0.292 116 S C -1.259 173.554 174.600 0.355 0.000 1.126 116 S CA -0.327 58.099 58.200 0.375 0.000 0.881 116 S CB 1.928 65.403 63.200 0.458 0.000 1.132 116 S HN 0.874 nan 8.310 nan 0.000 0.492 117 A N 0.934 123.932 122.820 0.295 0.000 2.539 117 A HA 0.769 5.088 4.320 -0.002 0.000 0.296 117 A C -2.224 175.520 177.584 0.266 0.000 1.073 117 A CA -0.498 51.708 52.037 0.281 0.000 0.700 117 A CB 1.237 20.358 19.000 0.200 0.000 1.296 117 A HN 0.740 nan 8.150 nan 0.000 0.405 118 Y N 1.333 121.687 120.300 0.091 0.000 2.338 118 Y HA 0.421 4.970 4.550 -0.002 0.000 0.333 118 Y C -0.289 175.607 175.900 -0.005 0.000 0.968 118 Y CA -0.894 57.198 58.100 -0.014 0.000 1.123 118 Y CB 1.116 39.514 38.460 -0.104 0.000 1.165 118 Y HN 0.876 nan 8.280 nan 0.000 0.452 119 D N 4.624 124.781 120.400 -0.406 0.000 2.686 119 D HA -0.199 4.439 4.640 -0.002 0.000 0.235 119 D C 1.224 177.462 176.300 -0.104 0.000 1.160 119 D CA 1.935 55.758 54.000 -0.296 0.000 0.645 119 D CB -1.081 39.477 40.800 -0.404 0.000 1.039 119 D HN 1.219 nan 8.370 nan 0.000 0.423 120 G N -0.952 107.833 108.800 -0.026 0.000 2.217 120 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.246 120 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.246 120 G C 0.326 175.258 174.900 0.054 0.000 0.990 120 G CA 0.659 45.770 45.100 0.017 0.000 0.627 120 G HN 0.500 nan 8.290 nan 0.000 0.522 121 K N 1.188 121.635 120.400 0.078 0.000 2.156 121 K HA 0.444 4.763 4.320 -0.002 0.000 0.250 121 K C -0.324 176.386 176.600 0.182 0.000 0.955 121 K CA -0.978 55.378 56.287 0.115 0.000 0.855 121 K CB 1.242 33.807 32.500 0.110 0.000 1.101 121 K HN 0.151 nan 8.250 nan 0.000 0.434 122 D N 0.811 121.315 120.400 0.174 0.000 2.429 122 D HA -0.137 4.502 4.640 -0.002 0.000 0.233 122 D C 0.032 176.514 176.300 0.302 0.000 1.202 122 D CA 1.047 55.176 54.000 0.215 0.000 0.879 122 D CB 0.493 41.392 40.800 0.165 0.000 1.212 122 D HN 0.566 nan 8.370 nan 0.000 0.465 123 Y N 0.403 120.809 120.300 0.177 0.000 3.116 123 Y HA 0.362 4.910 4.550 -0.002 0.000 0.220 123 Y C -0.187 175.795 175.900 0.136 0.000 0.965 123 Y CA -0.126 58.074 58.100 0.168 0.000 1.476 123 Y CB 0.812 39.386 38.460 0.191 0.000 1.493 123 Y HN 0.410 nan 8.280 nan 0.000 0.423 124 I N 0.856 121.602 120.570 0.293 0.000 2.841 124 I HA 0.686 4.854 4.170 -0.002 0.000 0.298 124 I C -1.986 174.409 176.117 0.464 0.000 1.304 124 I CA -0.957 60.499 61.300 0.260 0.000 1.019 124 I CB 2.163 40.254 38.000 0.151 0.000 1.282 124 I HN 0.174 nan 8.210 nan 0.000 0.432 125 A N 6.319 129.429 122.820 0.484 0.000 2.459 125 A HA 0.614 4.932 4.320 -0.002 0.000 0.296 125 A C -1.588 176.209 177.584 0.356 0.000 1.039 125 A CA -0.498 51.799 52.037 0.434 0.000 0.698 125 A CB 1.493 20.659 19.000 0.276 0.000 1.261 125 A HN 0.642 nan 8.150 nan 0.000 0.405 126 L N 2.511 123.837 121.223 0.172 0.000 2.499 126 L HA 0.161 4.499 4.340 -0.002 0.000 0.273 126 L C 0.341 177.119 176.870 -0.154 0.000 1.195 126 L CA 0.367 55.015 54.840 -0.319 0.000 0.882 126 L CB -0.080 41.737 42.059 -0.403 0.000 1.133 126 L HN 0.741 nan 8.230 nan 0.000 0.483 127 N N 3.056 121.628 118.700 -0.213 0.000 2.347 127 N HA -0.011 4.728 4.740 -0.002 0.000 0.253 127 N C 0.693 176.117 175.510 -0.145 0.000 1.274 127 N CA -0.189 52.789 53.050 -0.121 0.000 0.941 127 N CB 0.485 38.914 38.487 -0.097 0.000 1.200 127 N HN 0.701 nan 8.380 nan 0.000 0.514 128 E N 0.118 120.251 120.200 -0.112 0.000 2.265 128 E HA -0.211 4.137 4.350 -0.002 0.000 0.196 128 E C 0.193 176.722 176.600 -0.120 0.000 0.996 128 E CA 1.280 57.604 56.400 -0.128 0.000 0.832 128 E CB 0.066 29.709 29.700 -0.095 0.000 0.756 128 E HN 0.569 nan 8.360 nan 0.000 0.491 129 D N -0.484 119.850 120.400 -0.110 0.000 2.349 129 D HA -0.089 4.550 4.640 -0.002 0.000 0.224 129 D C 0.905 177.135 176.300 -0.117 0.000 1.029 129 D CA 0.180 54.122 54.000 -0.097 0.000 0.879 129 D CB -0.189 40.564 40.800 -0.077 0.000 0.906 129 D HN 0.296 nan 8.370 nan 0.000 0.528 130 L N -1.454 119.671 121.223 -0.163 0.000 4.232 130 L HA -0.311 4.027 4.340 -0.002 0.000 0.415 130 L C 1.054 177.802 176.870 -0.204 0.000 1.168 130 L CA 0.558 55.285 54.840 -0.187 0.000 0.966 130 L CB -1.580 40.414 42.059 -0.108 0.000 2.052 130 L HN 0.244 nan 8.230 nan 0.000 0.887 131 R N -1.040 119.331 120.500 -0.215 0.000 2.576 131 R HA 0.186 4.524 4.340 -0.002 0.000 0.237 131 R C 0.688 176.886 176.300 -0.169 0.000 0.917 131 R CA 0.801 56.809 56.100 -0.155 0.000 1.002 131 R CB 1.062 31.312 30.300 -0.084 0.000 1.428 131 R HN 0.455 nan 8.270 nan 0.000 0.603 132 S N -0.997 114.559 115.700 -0.240 0.000 2.632 132 S HA 0.594 5.063 4.470 -0.002 0.000 0.289 132 S C -1.194 173.228 174.600 -0.297 0.000 1.115 132 S CA -0.898 57.212 58.200 -0.150 0.000 0.889 132 S CB 1.556 64.737 63.200 -0.032 0.000 1.116 132 S HN 0.157 nan 8.310 nan 0.000 0.486 133 W N 0.028 121.362 121.300 0.056 0.000 2.736 133 W HA 0.661 5.320 4.660 -0.003 0.000 0.355 133 W C -0.492 176.054 176.519 0.045 0.000 1.102 133 W CA -0.569 56.823 57.345 0.078 0.000 1.164 133 W CB 2.022 31.547 29.460 0.109 0.000 1.422 133 W HN 0.603 nan 8.180 nan 0.000 0.572 134 T N 1.993 116.742 114.554 0.326 0.000 2.930 134 T HA 0.582 4.930 4.350 -0.002 0.000 0.313 134 T C -0.527 174.254 174.700 0.135 0.000 1.019 134 T CA -0.516 61.689 62.100 0.174 0.000 1.004 134 T CB 0.651 69.593 68.868 0.124 0.000 0.987 134 T HN 0.505 nan 8.240 nan 0.000 0.456 135 A N 2.106 124.949 122.820 0.038 0.000 2.331 135 A HA 0.754 5.073 4.320 -0.002 0.000 0.283 135 A C 1.481 179.025 177.584 -0.067 0.000 1.142 135 A CA -0.317 51.671 52.037 -0.083 0.000 0.812 135 A CB 0.363 19.245 19.000 -0.197 0.000 1.074 135 A HN 0.976 nan 8.150 nan 0.000 0.497 136 A N 2.005 124.777 122.820 -0.081 0.000 2.015 136 A HA 0.230 4.548 4.320 -0.002 0.000 0.219 136 A C 0.768 178.340 177.584 -0.020 0.000 1.163 136 A CA 1.989 54.021 52.037 -0.008 0.000 0.646 136 A CB -0.486 18.546 19.000 0.054 0.000 0.806 136 A HN 1.011 nan 8.150 nan 0.000 0.448 137 D N -4.915 115.430 120.400 -0.092 0.000 3.145 137 D HA 0.186 4.825 4.640 -0.002 0.000 0.345 137 D C 0.539 176.740 176.300 -0.164 0.000 1.391 137 D CA -0.449 53.505 54.000 -0.077 0.000 0.930 137 D CB -0.281 40.525 40.800 0.010 0.000 1.451 137 D HN -0.126 nan 8.370 nan 0.000 0.555 138 M N -0.296 119.211 119.600 -0.154 0.000 2.288 138 M HA 0.125 4.604 4.480 -0.002 0.000 0.266 138 M C 1.793 177.901 176.300 -0.320 0.000 1.072 138 M CA 1.529 56.709 55.300 -0.199 0.000 1.132 138 M CB -0.198 32.317 32.600 -0.142 0.000 1.386 138 M HN 0.594 nan 8.290 nan 0.000 0.432 139 A N 0.365 122.943 122.820 -0.404 0.000 1.858 139 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 139 A C 2.221 179.410 177.584 -0.659 0.000 1.190 139 A CA 1.963 53.632 52.037 -0.613 0.000 0.617 139 A CB -1.134 17.169 19.000 -1.163 0.000 0.827 139 A HN 0.558 nan 8.150 nan 0.000 0.443 140 A N -0.921 121.500 122.820 -0.666 0.000 2.019 140 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 140 A C 2.031 179.177 177.584 -0.731 0.000 1.164 140 A CA 1.550 52.953 52.037 -1.056 0.000 0.644 140 A CB -0.576 17.500 19.000 -1.540 0.000 0.805 140 A HN 0.682 nan 8.150 nan 0.000 0.449 141 Q N -0.164 119.320 119.800 -0.525 0.000 2.197 141 Q HA -0.203 4.136 4.340 -0.002 0.000 0.207 141 Q C 1.694 177.424 176.000 -0.452 0.000 0.984 141 Q CA 1.350 56.915 55.803 -0.397 0.000 0.869 141 Q CB -0.267 28.303 28.738 -0.280 0.000 0.906 141 Q HN 0.664 nan 8.270 nan 0.000 0.426 142 N N -0.132 118.205 118.700 -0.605 0.000 2.061 142 N HA -0.140 4.599 4.740 -0.002 0.000 0.193 142 N C 1.706 176.859 175.510 -0.595 0.000 1.030 142 N CA 1.862 54.515 53.050 -0.661 0.000 0.856 142 N CB -0.334 37.400 38.487 -1.256 0.000 1.023 142 N HN 0.234 nan 8.380 nan 0.000 0.424 143 T N 1.154 115.277 114.554 -0.719 0.000 2.904 143 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 143 T C 1.899 176.093 174.700 -0.843 0.000 1.059 143 T CA 0.760 62.394 62.100 -0.777 0.000 1.137 143 T CB 0.047 68.448 68.868 -0.779 0.000 0.879 143 T HN 0.354 nan 8.240 nan 0.000 0.467 144 Q N 1.548 120.972 119.800 -0.627 0.000 1.967 144 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 144 Q C 2.537 178.334 176.000 -0.339 0.000 0.985 144 Q CA 1.583 57.092 55.803 -0.491 0.000 0.839 144 Q CB -0.106 28.455 28.738 -0.294 0.000 0.906 144 Q HN 0.582 nan 8.270 nan 0.000 0.423 145 R N 0.157 120.511 120.500 -0.244 0.000 2.120 145 R HA -0.135 4.203 4.340 -0.002 0.000 0.234 145 R C 2.183 178.414 176.300 -0.115 0.000 1.123 145 R CA 1.615 57.632 56.100 -0.139 0.000 0.975 145 R CB -0.403 29.826 30.300 -0.118 0.000 0.866 145 R HN 0.143 nan 8.270 nan 0.000 0.446 146 K N 0.323 120.618 120.400 -0.174 0.000 2.026 146 K HA -0.136 4.182 4.320 -0.002 0.000 0.208 146 K C 1.588 178.201 176.600 0.021 0.000 1.048 146 K CA 1.519 57.745 56.287 -0.101 0.000 0.929 146 K CB -0.053 32.346 32.500 -0.169 0.000 0.713 146 K HN 0.240 nan 8.250 nan 0.000 0.439 147 W N 1.772 122.926 121.300 -0.244 0.000 2.436 147 W HA 0.002 4.660 4.660 -0.003 0.000 0.284 147 W C 1.739 178.149 176.519 -0.180 0.000 1.225 147 W CA 0.504 57.680 57.345 -0.281 0.000 1.271 147 W CB -0.472 28.640 29.460 -0.579 0.000 1.114 147 W HN 0.262 nan 8.180 nan 0.000 0.559 148 E N 0.113 120.345 120.200 0.053 0.000 2.051 148 E HA -0.170 4.178 4.350 -0.002 0.000 0.192 148 E C 2.337 178.983 176.600 0.077 0.000 0.991 148 E CA 1.548 58.016 56.400 0.113 0.000 0.799 148 E CB -0.437 29.316 29.700 0.088 0.000 0.748 148 E HN 0.079 nan 8.360 nan 0.000 0.449 149 A N 1.370 124.215 122.820 0.042 0.000 1.948 149 A HA -0.182 4.136 4.320 -0.002 0.000 0.220 149 A C 2.302 179.903 177.584 0.029 0.000 1.177 149 A CA 1.912 53.967 52.037 0.028 0.000 0.636 149 A CB -0.537 18.471 19.000 0.015 0.000 0.815 149 A HN 0.301 nan 8.150 nan 0.000 0.449 150 A N -2.179 120.665 122.820 0.040 0.000 2.169 150 A HA 0.411 4.730 4.320 -0.002 0.000 0.212 150 A C 1.803 179.378 177.584 -0.014 0.000 1.153 150 A CA 1.224 53.270 52.037 0.015 0.000 0.756 150 A CB -0.817 18.198 19.000 0.025 0.000 0.813 150 A HN 1.986 nan 8.150 nan 0.000 0.471 151 G N -0.361 108.444 108.800 0.008 0.000 2.149 151 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.235 151 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.235 151 G C 0.557 175.410 174.900 -0.078 0.000 1.018 151 G CA 0.569 45.664 45.100 -0.009 0.000 0.728 151 G HN 0.409 nan 8.290 nan 0.000 0.508 152 E N 0.314 120.452 120.200 -0.103 0.000 2.033 152 E HA -0.232 4.116 4.350 -0.002 0.000 0.199 152 E C 2.879 179.260 176.600 -0.365 0.000 1.011 152 E CA 1.707 57.886 56.400 -0.368 0.000 0.815 152 E CB -0.690 28.786 29.700 -0.373 0.000 0.755 152 E HN 1.046 nan 8.360 nan 0.000 0.451 153 A N 1.048 123.925 122.820 0.095 0.000 2.084 153 A HA -0.245 4.073 4.320 -0.002 0.000 0.221 153 A C 1.896 179.424 177.584 -0.094 0.000 1.161 153 A CA 1.954 53.990 52.037 -0.002 0.000 0.653 153 A CB -0.391 18.605 19.000 -0.006 0.000 0.802 153 A HN 0.176 nan 8.150 nan 0.000 0.457 154 E N -1.198 118.949 120.200 -0.088 0.000 2.140 154 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 154 E C 2.074 178.625 176.600 -0.082 0.000 0.973 154 E CA 0.847 57.206 56.400 -0.068 0.000 0.829 154 E CB -0.209 29.464 29.700 -0.044 0.000 0.781 154 E HN 0.493 nan 8.360 nan 0.000 0.466 155 Q N -0.342 119.358 119.800 -0.167 0.000 2.291 155 Q HA -0.059 4.280 4.340 -0.002 0.000 0.205 155 Q C 1.324 177.277 176.000 -0.078 0.000 0.970 155 Q CA 1.356 57.065 55.803 -0.156 0.000 0.876 155 Q CB -0.152 28.441 28.738 -0.243 0.000 0.935 155 Q HN 0.570 nan 8.270 nan 0.000 0.455 156 H N -1.533 117.477 119.070 -0.101 0.000 2.384 156 H HA 0.112 4.667 4.556 -0.002 0.000 0.300 156 H C 1.977 177.332 175.328 0.045 0.000 1.057 156 H CA 0.575 56.572 56.048 -0.086 0.000 1.370 156 H CB 0.238 29.835 29.762 -0.275 0.000 1.417 156 H HN 0.050 nan 8.280 nan 0.000 0.527 157 R N 0.651 121.211 120.500 0.101 0.000 2.091 157 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 157 R C 2.172 178.515 176.300 0.072 0.000 1.136 157 R CA 1.784 57.916 56.100 0.054 0.000 0.959 157 R CB -0.375 29.919 30.300 -0.011 0.000 0.856 157 R HN 0.167 nan 8.270 nan 0.000 0.437 158 T N -0.849 113.748 114.554 0.071 0.000 3.163 158 T HA -0.135 4.214 4.350 -0.002 0.000 0.260 158 T C 0.943 175.721 174.700 0.129 0.000 1.156 158 T CA 0.903 63.043 62.100 0.067 0.000 1.072 158 T CB -0.117 68.775 68.868 0.040 0.000 0.937 158 T HN 0.542 nan 8.240 nan 0.000 0.528 159 Y N -0.338 119.986 120.300 0.040 0.000 2.673 159 Y HA 0.373 4.922 4.550 -0.003 0.000 0.278 159 Y C 1.652 177.612 175.900 0.100 0.000 1.127 159 Y CA 0.034 58.178 58.100 0.072 0.000 1.261 159 Y CB -0.088 38.425 38.460 0.088 0.000 1.412 159 Y HN 0.089 nan 8.280 nan 0.000 0.496 160 L N 0.918 122.208 121.223 0.111 0.000 2.079 160 L HA -0.181 4.157 4.340 -0.002 0.000 0.210 160 L C 2.064 178.907 176.870 -0.045 0.000 1.081 160 L CA 1.968 56.818 54.840 0.016 0.000 0.752 160 L CB -0.449 41.710 42.059 0.168 0.000 0.896 160 L HN 0.327 nan 8.230 nan 0.000 0.433 161 E N -0.475 119.713 120.200 -0.020 0.000 2.216 161 E HA -0.061 4.287 4.350 -0.002 0.000 0.192 161 E C 1.774 178.339 176.600 -0.059 0.000 0.988 161 E CA 0.773 57.154 56.400 -0.031 0.000 0.834 161 E CB 0.057 29.746 29.700 -0.018 0.000 0.772 161 E HN 0.588 nan 8.360 nan 0.000 0.479 162 G N 0.727 109.476 108.800 -0.086 0.000 2.487 162 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.212 162 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.212 162 G C 1.087 175.882 174.900 -0.174 0.000 1.988 162 G CA 0.039 45.077 45.100 -0.104 0.000 0.724 162 G HN 0.100 nan 8.290 nan 0.000 0.755 163 E N -0.292 119.795 120.200 -0.188 0.000 2.086 163 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 163 E C 2.453 178.894 176.600 -0.266 0.000 1.012 163 E CA 1.818 58.084 56.400 -0.222 0.000 0.812 163 E CB -0.337 29.373 29.700 0.017 0.000 0.743 163 E HN 0.369 nan 8.360 nan 0.000 0.453 164 c N 0.360 118.633 118.600 -0.545 0.000 2.413 164 c HA -0.098 4.470 4.570 -0.002 0.000 0.276 164 c C 2.599 176.694 174.090 0.008 0.000 1.248 164 c CA 0.713 56.895 56.329 -0.245 0.000 1.742 164 c CB -1.134 41.104 42.510 -0.453 0.000 2.017 164 c HN 0.526 nan 8.230 nan 0.000 0.481 165 L N 0.144 121.325 121.223 -0.071 0.000 2.217 165 L HA -0.055 4.283 4.340 -0.002 0.000 0.211 165 L C 2.709 179.558 176.870 -0.035 0.000 1.107 165 L CA 1.464 56.296 54.840 -0.014 0.000 0.783 165 L CB -0.559 41.480 42.059 -0.033 0.000 0.919 165 L HN 0.506 nan 8.230 nan 0.000 0.442 166 E N -0.680 119.452 120.200 -0.113 0.000 2.028 166 E HA -0.227 4.121 4.350 -0.002 0.000 0.190 166 E C 2.007 178.495 176.600 -0.186 0.000 0.984 166 E CA 1.490 57.770 56.400 -0.199 0.000 0.800 166 E CB -0.147 29.343 29.700 -0.349 0.000 0.758 166 E HN 0.395 nan 8.360 nan 0.000 0.448 167 W N 0.701 121.931 121.300 -0.118 0.000 2.318 167 W HA -0.235 4.424 4.660 -0.002 0.000 0.313 167 W C 2.257 178.586 176.519 -0.316 0.000 1.221 167 W CA 0.187 57.374 57.345 -0.263 0.000 1.266 167 W CB -0.392 29.105 29.460 0.061 0.000 1.150 167 W HN 0.202 nan 8.180 nan 0.000 0.496 168 L N 1.078 122.440 121.223 0.231 0.000 2.043 168 L HA -0.213 4.125 4.340 -0.002 0.000 0.212 168 L C 2.300 179.188 176.870 0.029 0.000 1.075 168 L CA 1.966 56.926 54.840 0.200 0.000 0.752 168 L CB -0.718 41.446 42.059 0.173 0.000 0.891 168 L HN -0.050 nan 8.230 nan 0.000 0.432 169 R N -1.158 119.319 120.500 -0.037 0.000 2.148 169 R HA -0.098 4.240 4.340 -0.002 0.000 0.223 169 R C 2.402 178.623 176.300 -0.132 0.000 1.088 169 R CA 1.094 57.142 56.100 -0.087 0.000 0.985 169 R CB -0.288 29.965 30.300 -0.079 0.000 0.880 169 R HN 0.429 nan 8.270 nan 0.000 0.451 170 R N 0.166 120.555 120.500 -0.184 0.000 2.062 170 R HA -0.118 4.220 4.340 -0.002 0.000 0.226 170 R C 1.616 177.810 176.300 -0.177 0.000 1.125 170 R CA 1.307 57.285 56.100 -0.202 0.000 0.966 170 R CB -0.169 29.982 30.300 -0.249 0.000 0.861 170 R HN 0.127 nan 8.270 nan 0.000 0.433 171 Y N 1.299 121.560 120.300 -0.065 0.000 2.128 171 Y HA -0.186 4.363 4.550 -0.002 0.000 0.284 171 Y C 2.258 177.859 175.900 -0.498 0.000 1.154 171 Y CA 1.112 59.043 58.100 -0.281 0.000 1.149 171 Y CB -0.753 37.490 38.460 -0.361 0.000 0.976 171 Y HN 0.026 nan 8.280 nan 0.000 0.505 172 L N -0.307 120.771 121.223 -0.243 0.000 2.129 172 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 172 L C 2.468 179.165 176.870 -0.289 0.000 1.087 172 L CA 1.766 56.401 54.840 -0.342 0.000 0.757 172 L CB -0.370 41.493 42.059 -0.326 0.000 0.896 172 L HN 0.190 nan 8.230 nan 0.000 0.434 173 E N 0.236 120.316 120.200 -0.201 0.000 2.051 173 E HA -0.151 4.198 4.350 -0.002 0.000 0.189 173 E C 1.913 178.432 176.600 -0.135 0.000 0.979 173 E CA 1.128 57.441 56.400 -0.145 0.000 0.803 173 E CB 0.017 29.657 29.700 -0.100 0.000 0.761 173 E HN 0.302 nan 8.360 nan 0.000 0.451 174 N N -0.270 118.358 118.700 -0.120 0.000 2.223 174 N HA -0.053 4.685 4.740 -0.002 0.000 0.185 174 N C 1.213 176.673 175.510 -0.084 0.000 1.016 174 N CA 1.437 54.462 53.050 -0.040 0.000 0.863 174 N CB -0.322 38.215 38.487 0.082 0.000 0.983 174 N HN 0.253 nan 8.380 nan 0.000 0.429 175 G N 0.099 108.666 108.800 -0.387 0.000 3.605 175 G HA2 0.016 3.975 3.960 -0.002 0.000 0.277 175 G HA3 0.016 3.975 3.960 -0.002 0.000 0.277 175 G C 1.129 175.800 174.900 -0.381 0.000 1.093 175 G CA -0.353 44.404 45.100 -0.571 0.000 0.821 175 G HN 0.185 nan 8.290 nan 0.000 0.532 176 K N 0.646 120.899 120.400 -0.245 0.000 2.107 176 K HA -0.249 4.070 4.320 -0.002 0.000 0.211 176 K C 1.923 178.457 176.600 -0.110 0.000 1.049 176 K CA 2.003 58.188 56.287 -0.170 0.000 0.927 176 K CB 0.052 32.488 32.500 -0.106 0.000 0.714 176 K HN 0.306 nan 8.250 nan 0.000 0.452 177 E N -0.733 119.424 120.200 -0.072 0.000 2.208 177 E HA -0.106 4.242 4.350 -0.002 0.000 0.193 177 E C 1.883 178.465 176.600 -0.030 0.000 0.988 177 E CA 1.733 58.116 56.400 -0.029 0.000 0.828 177 E CB 0.136 29.835 29.700 -0.001 0.000 0.763 177 E HN 0.659 nan 8.360 nan 0.000 0.478 178 T N -2.243 112.281 114.554 -0.050 0.000 3.071 178 T HA 0.134 4.482 4.350 -0.002 0.000 0.239 178 T C 1.913 176.528 174.700 -0.142 0.000 0.997 178 T CA -0.146 61.915 62.100 -0.065 0.000 1.134 178 T CB -0.397 68.486 68.868 0.025 0.000 0.928 178 T HN -0.001 nan 8.240 nan 0.000 0.453 179 L N 0.770 121.895 121.223 -0.163 0.000 2.083 179 L HA 0.037 4.375 4.340 -0.002 0.000 0.209 179 L C 2.395 179.268 176.870 0.006 0.000 1.083 179 L CA 1.374 56.132 54.840 -0.136 0.000 0.752 179 L CB -0.494 41.358 42.059 -0.345 0.000 0.899 179 L HN 0.363 nan 8.230 nan 0.000 0.433 180 Q N -0.307 119.473 119.800 -0.033 0.000 2.201 180 Q HA 0.134 4.473 4.340 -0.002 0.000 0.217 180 Q C 0.115 176.175 176.000 0.100 0.000 0.860 180 Q CA -0.117 55.728 55.803 0.071 0.000 0.984 180 Q CB 0.592 29.318 28.738 -0.019 0.000 1.095 180 Q HN 0.224 nan 8.270 nan 0.000 0.477 181 R N 1.023 121.575 120.500 0.086 0.000 2.246 181 R HA 0.493 4.831 4.340 -0.002 0.000 0.332 181 R C -1.090 175.331 176.300 0.202 0.000 0.974 181 R CA -0.207 55.954 56.100 0.101 0.000 0.837 181 R CB 0.943 31.269 30.300 0.043 0.000 1.145 181 R HN 0.055 nan 8.270 nan 0.000 0.467 182 A N 4.905 127.862 122.820 0.229 0.000 2.310 182 A HA 0.184 4.502 4.320 -0.002 0.000 0.300 182 A C -0.691 177.083 177.584 0.318 0.000 1.269 182 A CA -0.485 51.750 52.037 0.330 0.000 0.909 182 A CB 0.270 19.410 19.000 0.234 0.000 1.144 182 A HN 0.735 nan 8.150 nan 0.000 0.540 183 D N 5.697 126.323 120.400 0.376 0.000 2.347 183 D HA 0.262 4.901 4.640 -0.002 0.000 0.235 183 D C -2.352 174.097 176.300 0.248 0.000 1.149 183 D CA -0.843 53.317 54.000 0.266 0.000 0.850 183 D CB 1.308 42.242 40.800 0.224 0.000 1.061 183 D HN 0.356 nan 8.370 nan 0.000 0.487 184 P HA 0.063 nan 4.420 nan 0.000 0.268 184 P C -2.489 174.851 177.300 0.068 0.000 1.208 184 P CA -0.974 62.200 63.100 0.122 0.000 0.777 184 P CB 0.023 31.795 31.700 0.121 0.000 0.875 185 P HA 0.246 nan 4.420 nan 0.000 0.276 185 P C -0.718 176.658 177.300 0.126 0.000 1.244 185 P CA -0.346 62.825 63.100 0.117 0.000 0.801 185 P CB 0.875 32.530 31.700 -0.075 0.000 1.006 186 K N 1.161 121.669 120.400 0.181 0.000 2.268 186 K HA 0.319 4.637 4.320 -0.002 0.000 0.276 186 K C 0.382 177.112 176.600 0.216 0.000 1.080 186 K CA -0.358 56.020 56.287 0.151 0.000 0.910 186 K CB 0.418 32.986 32.500 0.113 0.000 1.163 186 K HN 0.458 nan 8.250 nan 0.000 0.465 187 T N 0.523 115.189 114.554 0.186 0.000 2.922 187 T HA 0.396 4.745 4.350 -0.002 0.000 0.285 187 T C -0.192 174.701 174.700 0.322 0.000 1.005 187 T CA -0.739 61.500 62.100 0.232 0.000 1.061 187 T CB 1.000 69.936 68.868 0.114 0.000 1.007 187 T HN 0.756 nan 8.240 nan 0.000 0.502 188 H N -1.461 117.724 119.070 0.191 0.000 3.005 188 H HA 0.479 5.034 4.556 -0.002 0.000 0.311 188 H C -2.354 173.157 175.328 0.305 0.000 1.366 188 H CA -0.938 55.217 56.048 0.178 0.000 1.210 188 H CB 0.660 30.476 29.762 0.091 0.000 1.894 188 H HN 0.566 nan 8.280 nan 0.000 0.520 189 V N 2.209 122.221 119.914 0.164 0.000 2.555 189 V HA 0.523 4.641 4.120 -0.002 0.000 0.302 189 V C 0.307 176.557 176.094 0.261 0.000 1.038 189 V CA -0.153 62.285 62.300 0.231 0.000 0.887 189 V CB 1.653 33.688 31.823 0.353 0.000 0.991 189 V HN 1.031 nan 8.190 nan 0.000 0.434 190 T N 0.186 114.854 114.554 0.191 0.000 2.912 190 T HA 0.557 4.905 4.350 -0.002 0.000 0.288 190 T C -0.776 173.736 174.700 -0.313 0.000 1.030 190 T CA -0.630 61.485 62.100 0.026 0.000 1.020 190 T CB 1.849 70.778 68.868 0.101 0.000 1.056 190 T HN 0.765 nan 8.240 nan 0.000 0.480 191 H N 1.484 120.111 119.070 -0.738 0.000 2.505 191 H HA 0.351 4.905 4.556 -0.002 0.000 0.338 191 H C -1.271 173.521 175.328 -0.892 0.000 1.057 191 H CA -0.559 54.883 56.048 -1.011 0.000 1.202 191 H CB 1.060 29.737 29.762 -1.809 0.000 1.466 191 H HN 0.740 nan 8.280 nan 0.000 0.499 192 H N 5.314 123.895 119.070 -0.816 0.000 3.013 192 H HA 0.226 4.781 4.556 -0.002 0.000 0.326 192 H C -2.587 172.415 175.328 -0.543 0.000 0.973 192 H CA -1.786 53.965 56.048 -0.494 0.000 1.369 192 H CB 1.914 31.498 29.762 -0.297 0.000 1.598 192 H HN 0.479 nan 8.280 nan 0.000 0.518 193 P HA -0.061 nan 4.420 nan 0.000 0.266 193 P C 0.730 177.957 177.300 -0.122 0.000 1.193 193 P CA 0.129 63.133 63.100 -0.159 0.000 0.770 193 P CB 1.366 33.048 31.700 -0.030 0.000 0.836 194 V N 0.309 120.154 119.914 -0.114 0.000 3.484 194 V HA 0.094 4.213 4.120 -0.002 0.000 0.252 194 V C 0.822 176.881 176.094 -0.059 0.000 1.282 194 V CA 1.337 63.582 62.300 -0.091 0.000 1.104 194 V CB 0.331 32.089 31.823 -0.108 0.000 0.868 194 V HN 0.789 nan 8.190 nan 0.000 0.457 195 S N -1.888 113.783 115.700 -0.049 0.000 2.755 195 S HA 0.299 4.767 4.470 -0.002 0.000 0.286 195 S C -0.314 174.278 174.600 -0.013 0.000 1.207 195 S CA -0.294 57.890 58.200 -0.028 0.000 0.892 195 S CB 1.144 64.328 63.200 -0.028 0.000 1.240 195 S HN 0.009 nan 8.310 nan 0.000 0.525 196 D N 0.516 120.914 120.400 -0.004 0.000 2.347 196 D HA 0.110 4.748 4.640 -0.002 0.000 0.215 196 D C 1.309 177.616 176.300 0.011 0.000 0.976 196 D CA 1.085 55.090 54.000 0.008 0.000 0.884 196 D CB 0.045 40.850 40.800 0.009 0.000 0.915 196 D HN 0.443 nan 8.370 nan 0.000 0.526 197 Q N 0.149 119.949 119.800 0.001 0.000 2.499 197 Q HA 0.186 4.525 4.340 -0.002 0.000 0.213 197 Q C 0.658 176.654 176.000 -0.008 0.000 0.929 197 Q CA 0.404 56.208 55.803 0.003 0.000 0.904 197 Q CB 0.560 29.297 28.738 -0.001 0.000 1.052 197 Q HN 0.159 nan 8.270 nan 0.000 0.589 198 E N -0.149 120.031 120.200 -0.033 0.000 2.280 198 E HA 0.683 5.032 4.350 -0.002 0.000 0.261 198 E C -1.038 175.498 176.600 -0.106 0.000 1.088 198 E CA -0.528 55.831 56.400 -0.069 0.000 0.915 198 E CB 1.416 31.065 29.700 -0.084 0.000 1.141 198 E HN 0.242 nan 8.360 nan 0.000 0.433 199 A N 0.501 123.212 122.820 -0.183 0.000 2.610 199 A HA 0.540 4.859 4.320 -0.002 0.000 0.291 199 A C -1.114 176.233 177.584 -0.396 0.000 1.086 199 A CA -0.666 51.175 52.037 -0.328 0.000 0.677 199 A CB 1.991 20.774 19.000 -0.361 0.000 1.278 199 A HN 0.413 nan 8.150 nan 0.000 0.414 200 T N 1.746 116.014 114.554 -0.476 0.000 2.779 200 T HA 0.574 4.922 4.350 -0.002 0.000 0.280 200 T C -0.597 173.828 174.700 -0.457 0.000 0.987 200 T CA -0.112 61.752 62.100 -0.394 0.000 0.966 200 T CB 0.352 69.074 68.868 -0.244 0.000 0.933 200 T HN 0.428 nan 8.240 nan 0.000 0.442 201 L N 3.703 124.640 121.223 -0.477 0.000 2.282 201 L HA 0.601 4.940 4.340 -0.002 0.000 0.288 201 L C 0.377 177.157 176.870 -0.151 0.000 1.033 201 L CA -0.771 53.834 54.840 -0.390 0.000 0.807 201 L CB 1.344 43.049 42.059 -0.590 0.000 1.209 201 L HN 0.383 nan 8.230 nan 0.000 0.423 202 R N 2.901 123.449 120.500 0.080 0.000 2.360 202 R HA 0.404 4.742 4.340 -0.002 0.000 0.318 202 R C -1.243 175.226 176.300 0.281 0.000 0.950 202 R CA -0.440 55.746 56.100 0.142 0.000 0.837 202 R CB 1.565 31.784 30.300 -0.135 0.000 1.165 202 R HN 0.712 nan 8.270 nan 0.000 0.458 203 c N 6.841 125.660 118.600 0.365 0.000 2.265 203 c HA 0.548 5.117 4.570 -0.002 0.000 0.332 203 c C -0.825 173.289 174.090 0.040 0.000 1.248 203 c CA -0.663 55.747 56.329 0.136 0.000 1.727 203 c CB -0.725 41.637 42.510 -0.245 0.000 2.348 203 c HN 0.881 nan 8.230 nan 0.000 0.519 204 W N 4.062 125.364 121.300 0.003 0.000 2.516 204 W HA 0.647 5.306 4.660 -0.002 0.000 0.343 204 W C 0.012 176.623 176.519 0.154 0.000 1.094 204 W CA -0.363 57.047 57.345 0.108 0.000 1.250 204 W CB 1.414 30.856 29.460 -0.031 0.000 1.308 204 W HN 0.903 nan 8.180 nan 0.000 0.588 205 A N 3.147 126.269 122.820 0.503 0.000 2.408 205 A HA 0.852 5.170 4.320 -0.002 0.000 0.295 205 A C -1.643 176.301 177.584 0.600 0.000 1.040 205 A CA -0.617 51.672 52.037 0.421 0.000 0.707 205 A CB 0.727 19.841 19.000 0.190 0.000 1.235 205 A HN 0.646 nan 8.150 nan 0.000 0.418 206 L N 1.177 122.699 121.223 0.500 0.000 2.388 206 L HA 0.726 5.064 4.340 -0.002 0.000 0.264 206 L C 1.041 178.068 176.870 0.262 0.000 0.998 206 L CA -0.403 54.655 54.840 0.363 0.000 0.817 206 L CB 2.163 44.382 42.059 0.267 0.000 1.338 206 L HN 1.369 nan 8.230 nan 0.000 0.414 207 G N 2.072 110.919 108.800 0.077 0.000 2.350 207 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.298 207 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.298 207 G C -0.524 174.432 174.900 0.093 0.000 1.037 207 G CA 0.610 45.721 45.100 0.019 0.000 1.074 207 G HN 0.546 nan 8.290 nan 0.000 0.511 208 F N -1.471 118.532 119.950 0.088 0.000 2.538 208 F HA 0.893 5.418 4.527 -0.003 0.000 0.325 208 F C -0.459 175.502 175.800 0.268 0.000 1.066 208 F CA -2.954 55.068 58.000 0.035 0.000 0.946 208 F CB 1.497 40.338 39.000 -0.266 0.000 1.199 208 F HN 0.193 nan 8.300 nan 0.000 0.473 209 Y N 2.919 123.457 120.300 0.396 0.000 2.482 209 Y HA 0.520 5.069 4.550 -0.003 0.000 0.334 209 Y C -2.942 173.288 175.900 0.550 0.000 1.091 209 Y CA -2.587 55.795 58.100 0.470 0.000 1.027 209 Y CB 2.375 41.015 38.460 0.301 0.000 1.306 209 Y HN 0.525 nan 8.280 nan 0.000 0.446 210 P HA 0.165 nan 4.420 nan 0.000 0.282 210 P C -0.166 177.192 177.300 0.096 0.000 1.286 210 P CA 0.499 63.339 63.100 -0.433 0.000 0.777 210 P CB 0.862 32.385 31.700 -0.295 0.000 1.184 211 A N -1.331 121.334 122.820 -0.258 0.000 2.066 211 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 211 A C 1.185 178.800 177.584 0.053 0.000 1.157 211 A CA 0.840 52.684 52.037 -0.323 0.000 0.670 211 A CB -0.809 17.460 19.000 -1.217 0.000 0.804 211 A HN 0.447 nan 8.150 nan 0.000 0.453 212 E N 0.244 120.439 120.200 -0.008 0.000 2.465 212 E HA 0.344 4.692 4.350 -0.002 0.000 0.260 212 E C -0.776 175.865 176.600 0.069 0.000 0.980 212 E CA 0.463 56.855 56.400 -0.013 0.000 0.927 212 E CB 0.333 29.987 29.700 -0.076 0.000 0.934 212 E HN 0.486 nan 8.360 nan 0.000 0.459 213 I N 1.786 122.351 120.570 -0.009 0.000 3.021 213 I HA 0.199 4.367 4.170 -0.002 0.000 0.305 213 I C -1.347 174.718 176.117 -0.086 0.000 1.434 213 I CA -0.310 60.944 61.300 -0.078 0.000 0.969 213 I CB 2.365 40.166 38.000 -0.332 0.000 1.328 213 I HN 0.295 nan 8.210 nan 0.000 0.486 214 T N 5.445 119.942 114.554 -0.095 0.000 3.066 214 T HA 0.497 4.846 4.350 -0.002 0.000 0.318 214 T C -0.911 173.740 174.700 -0.080 0.000 0.979 214 T CA -0.331 61.724 62.100 -0.074 0.000 1.025 214 T CB 0.782 69.618 68.868 -0.053 0.000 1.002 214 T HN 0.243 nan 8.240 nan 0.000 0.453 215 L N 3.031 124.203 121.223 -0.085 0.000 2.295 215 L HA 0.757 5.095 4.340 -0.002 0.000 0.285 215 L C 0.136 176.958 176.870 -0.080 0.000 1.035 215 L CA -0.573 54.205 54.840 -0.104 0.000 0.806 215 L CB 1.614 43.609 42.059 -0.107 0.000 1.214 215 L HN 0.547 nan 8.230 nan 0.000 0.426 216 T N 0.444 114.932 114.554 -0.110 0.000 2.993 216 T HA 0.340 4.688 4.350 -0.002 0.000 0.312 216 T C -1.268 173.397 174.700 -0.059 0.000 1.115 216 T CA -0.622 61.459 62.100 -0.032 0.000 1.027 216 T CB 1.115 69.978 68.868 -0.008 0.000 1.116 216 T HN 0.315 nan 8.240 nan 0.000 0.464 217 W N 1.975 123.340 121.300 0.107 0.000 2.449 217 W HA 0.594 5.253 4.660 -0.002 0.000 0.331 217 W C 0.397 177.004 176.519 0.145 0.000 1.119 217 W CA -0.510 56.932 57.345 0.162 0.000 1.240 217 W CB 1.005 30.561 29.460 0.159 0.000 1.251 217 W HN 0.352 nan 8.180 nan 0.000 0.576 218 Q N 2.423 122.508 119.800 0.475 0.000 2.304 218 Q HA 0.309 4.647 4.340 -0.002 0.000 0.270 218 Q C -0.843 175.287 176.000 0.216 0.000 1.035 218 Q CA -1.203 54.755 55.803 0.257 0.000 0.781 218 Q CB 2.780 31.597 28.738 0.133 0.000 1.261 218 Q HN 0.419 nan 8.270 nan 0.000 0.444 219 R N 3.181 123.710 120.500 0.048 0.000 2.278 219 R HA 0.113 4.452 4.340 -0.002 0.000 0.322 219 R C -0.737 175.499 176.300 -0.107 0.000 1.058 219 R CA 0.065 56.053 56.100 -0.186 0.000 0.991 219 R CB 0.244 30.284 30.300 -0.433 0.000 1.140 219 R HN 0.642 nan 8.270 nan 0.000 0.518 220 D N 3.467 123.832 120.400 -0.059 0.000 2.882 220 D HA -0.226 4.412 4.640 -0.002 0.000 0.229 220 D C 0.653 176.949 176.300 -0.007 0.000 1.167 220 D CA 1.708 55.694 54.000 -0.025 0.000 0.759 220 D CB -0.768 40.004 40.800 -0.047 0.000 1.088 220 D HN 1.007 nan 8.370 nan 0.000 0.425 221 G N -0.756 108.047 108.800 0.006 0.000 2.541 221 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.201 221 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.201 221 G C 0.193 175.082 174.900 -0.019 0.000 1.026 221 G CA 0.073 45.169 45.100 -0.007 0.000 0.687 221 G HN 0.326 nan 8.290 nan 0.000 0.492 222 E N 1.782 121.976 120.200 -0.010 0.000 2.408 222 E HA 0.496 4.844 4.350 -0.002 0.000 0.259 222 E C -0.545 176.068 176.600 0.022 0.000 1.110 222 E CA 0.052 56.452 56.400 -0.001 0.000 0.929 222 E CB 0.512 30.212 29.700 -0.000 0.000 0.971 222 E HN 0.287 nan 8.360 nan 0.000 0.438 223 D N 1.688 122.103 120.400 0.025 0.000 2.233 223 D HA 0.110 4.748 4.640 -0.002 0.000 0.240 223 D C -0.062 176.287 176.300 0.080 0.000 1.074 223 D CA -0.369 53.661 54.000 0.051 0.000 0.838 223 D CB 1.185 41.997 40.800 0.021 0.000 1.124 223 D HN 0.220 nan 8.370 nan 0.000 0.475 224 Q N 1.250 121.132 119.800 0.137 0.000 2.247 224 Q HA 0.012 4.351 4.340 -0.002 0.000 0.234 224 Q C 1.447 177.507 176.000 0.100 0.000 0.899 224 Q CA -0.014 55.868 55.803 0.133 0.000 0.951 224 Q CB -0.443 28.409 28.738 0.190 0.000 1.057 224 Q HN 0.616 nan 8.270 nan 0.000 0.444 225 T N -1.242 113.356 114.554 0.073 0.000 2.635 225 T HA -0.324 4.024 4.350 -0.002 0.000 0.265 225 T C 1.505 176.229 174.700 0.040 0.000 1.058 225 T CA 1.714 63.844 62.100 0.050 0.000 1.162 225 T CB -0.121 68.764 68.868 0.028 0.000 0.859 225 T HN 0.416 nan 8.240 nan 0.000 0.449 226 Q N 0.419 120.238 119.800 0.032 0.000 2.319 226 Q HA 0.172 4.510 4.340 -0.002 0.000 0.202 226 Q C 0.297 176.307 176.000 0.016 0.000 0.896 226 Q CA 0.320 56.134 55.803 0.019 0.000 0.942 226 Q CB 0.461 29.207 28.738 0.013 0.000 1.083 226 Q HN 0.546 nan 8.270 nan 0.000 0.510 227 D N 0.145 120.561 120.400 0.026 0.000 2.623 227 D HA 0.099 4.737 4.640 -0.002 0.000 0.252 227 D C -0.870 175.432 176.300 0.003 0.000 1.294 227 D CA 0.191 54.196 54.000 0.009 0.000 0.824 227 D CB 0.969 41.773 40.800 0.007 0.000 1.070 227 D HN -0.114 nan 8.370 nan 0.000 0.487 228 T N 0.229 114.804 114.554 0.035 0.000 2.823 228 T HA 0.268 4.617 4.350 -0.002 0.000 0.279 228 T C -0.227 174.496 174.700 0.038 0.000 0.998 228 T CA -0.632 61.507 62.100 0.065 0.000 0.994 228 T CB 2.269 71.235 68.868 0.163 0.000 0.960 228 T HN -0.065 nan 8.240 nan 0.000 0.448 229 E N 3.422 123.651 120.200 0.048 0.000 2.089 229 E HA 0.314 4.663 4.350 -0.002 0.000 0.284 229 E C -0.988 175.549 176.600 -0.105 0.000 1.023 229 E CA -0.349 56.053 56.400 0.004 0.000 0.819 229 E CB 0.427 30.178 29.700 0.085 0.000 1.076 229 E HN 0.496 nan 8.360 nan 0.000 0.396 230 L N 5.602 126.722 121.223 -0.171 0.000 2.287 230 L HA 0.320 4.658 4.340 -0.002 0.000 0.287 230 L C -0.173 176.457 176.870 -0.400 0.000 1.022 230 L CA -1.020 53.652 54.840 -0.280 0.000 0.814 230 L CB 1.517 43.485 42.059 -0.152 0.000 1.217 230 L HN 0.367 nan 8.230 nan 0.000 0.420 231 V N 0.176 119.680 119.914 -0.683 0.000 2.686 231 V HA 0.290 4.408 4.120 -0.002 0.000 0.295 231 V C 0.456 176.349 176.094 -0.334 0.000 1.057 231 V CA -1.018 60.943 62.300 -0.565 0.000 1.012 231 V CB 0.981 32.306 31.823 -0.832 0.000 1.006 231 V HN 0.707 nan 8.190 nan 0.000 0.477 232 E N 1.588 121.663 120.200 -0.207 0.000 2.708 232 E HA -0.043 4.305 4.350 -0.002 0.000 0.260 232 E C 0.069 176.608 176.600 -0.101 0.000 0.937 232 E CA 0.360 56.684 56.400 -0.128 0.000 0.953 232 E CB 0.319 29.967 29.700 -0.086 0.000 0.915 232 E HN 0.856 nan 8.360 nan 0.000 0.487 233 T N 5.222 119.738 114.554 -0.062 0.000 2.792 233 T HA 0.004 4.352 4.350 -0.002 0.000 0.286 233 T C 0.302 175.031 174.700 0.047 0.000 0.970 233 T CA 0.309 62.417 62.100 0.014 0.000 1.187 233 T CB -0.080 68.793 68.868 0.007 0.000 0.915 233 T HN 0.364 nan 8.240 nan 0.000 0.529 234 R N 4.133 124.704 120.500 0.119 0.000 2.664 234 R HA 0.579 4.918 4.340 -0.002 0.000 0.286 234 R C -3.044 173.410 176.300 0.257 0.000 0.967 234 R CA -2.499 53.692 56.100 0.152 0.000 0.933 234 R CB 0.982 31.342 30.300 0.100 0.000 1.146 234 R HN 0.237 nan 8.270 nan 0.000 0.468 235 P HA 0.055 nan 4.420 nan 0.000 0.275 235 P C -0.211 177.031 177.300 -0.097 0.000 1.227 235 P CA -0.076 63.023 63.100 -0.002 0.000 0.781 235 P CB 1.622 33.340 31.700 0.030 0.000 0.906 236 A N 3.159 125.836 122.820 -0.239 0.000 1.930 236 A HA 0.291 4.609 4.320 -0.002 0.000 0.215 236 A C 1.666 179.185 177.584 -0.108 0.000 1.176 236 A CA 1.589 53.544 52.037 -0.137 0.000 0.632 236 A CB -1.249 17.655 19.000 -0.160 0.000 0.819 236 A HN 0.677 nan 8.150 nan 0.000 0.445 237 G N -0.336 108.374 108.800 -0.150 0.000 2.184 237 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.206 237 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.206 237 G C 0.279 175.123 174.900 -0.094 0.000 0.995 237 G CA 0.896 45.937 45.100 -0.098 0.000 0.651 237 G HN 0.780 nan 8.290 nan 0.000 0.511 238 D N -0.541 119.790 120.400 -0.115 0.000 2.398 238 D HA 0.445 5.083 4.640 -0.002 0.000 0.210 238 D C 1.694 177.932 176.300 -0.104 0.000 1.094 238 D CA 0.682 54.628 54.000 -0.091 0.000 0.839 238 D CB -0.102 40.654 40.800 -0.074 0.000 0.963 238 D HN 1.537 nan 8.370 nan 0.000 0.506 239 G N -0.227 108.478 108.800 -0.159 0.000 2.184 239 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.206 239 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.206 239 G C 0.440 175.202 174.900 -0.230 0.000 0.995 239 G CA 0.234 45.249 45.100 -0.141 0.000 0.651 239 G HN 0.780 nan 8.290 nan 0.000 0.511 240 T N -1.605 112.721 114.554 -0.380 0.000 2.870 240 T HA 0.857 5.205 4.350 -0.002 0.000 0.277 240 T C -0.292 173.817 174.700 -0.985 0.000 1.000 240 T CA -0.892 60.929 62.100 -0.465 0.000 0.982 240 T CB 2.255 71.008 68.868 -0.191 0.000 1.249 240 T HN 0.475 nan 8.240 nan 0.000 0.589 241 F N -0.461 119.189 119.950 -0.501 0.000 2.620 241 F HA 0.657 5.182 4.527 -0.002 0.000 0.320 241 F C 0.206 175.472 175.800 -0.889 0.000 1.069 241 F CA -1.022 56.584 58.000 -0.655 0.000 0.953 241 F CB 2.423 41.036 39.000 -0.645 0.000 1.322 241 F HN 0.576 nan 8.300 nan 0.000 0.479 242 Q N 0.829 120.562 119.800 -0.112 0.000 2.484 242 Q HA 0.694 5.032 4.340 -0.002 0.000 0.285 242 Q C -1.490 174.709 176.000 0.331 0.000 1.097 242 Q CA -1.361 54.559 55.803 0.194 0.000 0.802 242 Q CB 3.816 32.705 28.738 0.251 0.000 1.444 242 Q HN 0.551 nan 8.270 nan 0.000 0.429 243 K N 1.166 121.802 120.400 0.393 0.000 2.622 243 K HA 0.382 4.700 4.320 -0.002 0.000 0.273 243 K C -2.143 174.531 176.600 0.122 0.000 0.957 243 K CA -0.583 55.797 56.287 0.154 0.000 0.861 243 K CB 1.607 34.211 32.500 0.174 0.000 1.405 243 K HN 0.750 nan 8.250 nan 0.000 0.406 244 W N 1.430 122.638 121.300 -0.154 0.000 3.127 244 W HA 0.799 5.457 4.660 -0.002 0.000 0.330 244 W C -1.809 174.593 176.519 -0.195 0.000 1.187 244 W CA -1.024 56.115 57.345 -0.343 0.000 1.198 244 W CB 1.308 30.182 29.460 -0.976 0.000 1.408 244 W HN 0.664 nan 8.180 nan 0.000 0.529 245 A N 2.032 124.987 122.820 0.226 0.000 2.331 245 A HA 0.887 5.206 4.320 -0.002 0.000 0.320 245 A C -1.024 176.979 177.584 0.699 0.000 1.138 245 A CA -0.564 51.669 52.037 0.328 0.000 0.790 245 A CB 1.184 20.318 19.000 0.222 0.000 1.206 245 A HN 1.168 nan 8.150 nan 0.000 0.470 246 A N 1.205 124.347 122.820 0.538 0.000 2.401 246 A HA 0.840 5.159 4.320 -0.002 0.000 0.310 246 A C -1.094 176.429 177.584 -0.101 0.000 1.075 246 A CA -0.666 51.522 52.037 0.250 0.000 0.746 246 A CB 1.749 20.877 19.000 0.213 0.000 1.277 246 A HN 2.018 nan 8.150 nan 0.000 0.425 247 V N 2.386 122.004 119.914 -0.494 0.000 2.777 247 V HA 0.488 4.606 4.120 -0.002 0.000 0.306 247 V C -1.020 174.750 176.094 -0.540 0.000 1.112 247 V CA -0.471 61.507 62.300 -0.537 0.000 0.917 247 V CB 2.020 33.390 31.823 -0.755 0.000 1.018 247 V HN 0.835 nan 8.190 nan 0.000 0.426 248 V N 7.445 127.144 119.914 -0.358 0.000 2.470 248 V HA 0.427 4.546 4.120 -0.002 0.000 0.276 248 V C 0.177 176.051 176.094 -0.365 0.000 1.040 248 V CA 0.378 62.486 62.300 -0.320 0.000 1.008 248 V CB 1.238 32.944 31.823 -0.195 0.000 0.990 248 V HN 0.895 nan 8.190 nan 0.000 0.477 249 V N 4.244 123.912 119.914 -0.410 0.000 2.914 249 V HA 0.744 4.863 4.120 -0.002 0.000 0.314 249 V C -2.838 173.156 176.094 -0.166 0.000 1.084 249 V CA -3.038 59.027 62.300 -0.391 0.000 0.963 249 V CB 2.079 33.442 31.823 -0.767 0.000 1.025 249 V HN 0.616 nan 8.190 nan 0.000 0.432 250 P HA 0.258 nan 4.420 nan 0.000 0.268 250 P C -0.042 177.284 177.300 0.043 0.000 1.204 250 P CA 0.357 63.465 63.100 0.014 0.000 0.768 250 P CB 0.540 32.275 31.700 0.059 0.000 0.842 251 S N 1.960 117.687 115.700 0.045 0.000 2.568 251 S HA 0.332 4.800 4.470 -0.002 0.000 0.282 251 S C 1.647 176.307 174.600 0.101 0.000 1.338 251 S CA 0.996 59.248 58.200 0.086 0.000 1.045 251 S CB -0.283 62.966 63.200 0.081 0.000 0.873 251 S HN 0.905 nan 8.310 nan 0.000 0.516 252 G N 1.660 110.538 108.800 0.129 0.000 2.212 252 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.266 252 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.266 252 G C 0.713 175.691 174.900 0.129 0.000 0.978 252 G CA 0.658 45.828 45.100 0.116 0.000 0.632 252 G HN 0.557 nan 8.290 nan 0.000 0.537 253 K N 0.807 121.302 120.400 0.158 0.000 2.373 253 K HA 0.227 4.545 4.320 -0.002 0.000 0.200 253 K C 2.168 178.949 176.600 0.302 0.000 1.054 253 K CA 0.845 57.248 56.287 0.193 0.000 1.065 253 K CB 0.054 32.671 32.500 0.195 0.000 0.886 253 K HN 0.579 nan 8.250 nan 0.000 0.546 254 E N 0.483 120.859 120.200 0.293 0.000 2.209 254 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 254 E C 0.680 177.535 176.600 0.425 0.000 0.993 254 E CA 1.013 57.625 56.400 0.353 0.000 0.819 254 E CB -0.110 29.768 29.700 0.298 0.000 0.745 254 E HN 0.187 nan 8.360 nan 0.000 0.477 255 Q N 0.496 120.486 119.800 0.316 0.000 2.515 255 Q HA 0.030 4.369 4.340 -0.002 0.000 0.212 255 Q C 1.531 177.651 176.000 0.201 0.000 0.970 255 Q CA 0.492 56.444 55.803 0.248 0.000 0.941 255 Q CB -0.043 28.786 28.738 0.153 0.000 0.998 255 Q HN 0.417 nan 8.270 nan 0.000 0.518 256 R N -1.144 119.472 120.500 0.193 0.000 2.280 256 R HA 0.084 4.423 4.340 -0.002 0.000 0.195 256 R C -0.079 176.202 176.300 -0.031 0.000 0.935 256 R CA 0.092 56.210 56.100 0.029 0.000 1.033 256 R CB 0.428 30.671 30.300 -0.095 0.000 0.964 256 R HN 0.127 nan 8.270 nan 0.000 0.489 257 Y N 0.740 121.154 120.300 0.189 0.000 2.326 257 Y HA 0.222 4.771 4.550 -0.002 0.000 0.337 257 Y C 0.824 176.983 175.900 0.433 0.000 1.023 257 Y CA -0.613 57.661 58.100 0.290 0.000 1.143 257 Y CB 1.567 40.138 38.460 0.184 0.000 1.183 257 Y HN -0.118 nan 8.280 nan 0.000 0.485 258 T N 0.267 115.153 114.554 0.554 0.000 2.924 258 T HA 0.540 4.889 4.350 -0.002 0.000 0.291 258 T C -0.948 173.853 174.700 0.169 0.000 1.045 258 T CA -0.819 61.486 62.100 0.342 0.000 1.015 258 T CB 1.528 70.498 68.868 0.170 0.000 1.103 258 T HN 0.758 nan 8.240 nan 0.000 0.496 259 c N 2.877 121.319 118.600 -0.265 0.000 2.382 259 c HA 0.629 5.197 4.570 -0.002 0.000 0.327 259 c C -0.574 173.268 174.090 -0.414 0.000 1.250 259 c CA -0.422 55.541 56.329 -0.610 0.000 1.707 259 c CB -0.407 41.516 42.510 -0.979 0.000 2.272 259 c HN 1.007 nan 8.230 nan 0.000 0.506 260 H N 4.409 123.316 119.070 -0.271 0.000 2.587 260 H HA 0.445 4.999 4.556 -0.002 0.000 0.325 260 H C -0.817 174.423 175.328 -0.146 0.000 1.012 260 H CA -0.248 55.711 56.048 -0.148 0.000 1.213 260 H CB 1.705 31.413 29.762 -0.089 0.000 1.431 260 H HN 0.479 nan 8.280 nan 0.000 0.492 261 V N 3.941 123.821 119.914 -0.056 0.000 2.459 261 V HA 0.214 4.333 4.120 -0.002 0.000 0.295 261 V C 0.016 176.092 176.094 -0.030 0.000 1.029 261 V CA -0.630 61.630 62.300 -0.067 0.000 0.874 261 V CB 2.030 33.800 31.823 -0.089 0.000 0.985 261 V HN 0.710 nan 8.190 nan 0.000 0.438 262 Q N 3.043 122.821 119.800 -0.036 0.000 2.320 262 Q HA 0.552 4.890 4.340 -0.002 0.000 0.268 262 Q C -1.423 174.577 176.000 0.001 0.000 1.023 262 Q CA -0.508 55.287 55.803 -0.013 0.000 0.744 262 Q CB 1.600 30.327 28.738 -0.018 0.000 1.246 262 Q HN 0.951 nan 8.270 nan 0.000 0.462 263 H N 0.530 119.545 119.070 -0.092 0.000 2.985 263 H HA 0.170 4.724 4.556 -0.002 0.000 0.360 263 H C 0.037 175.345 175.328 -0.033 0.000 1.221 263 H CA -0.459 55.532 56.048 -0.094 0.000 1.121 263 H CB 1.522 31.196 29.762 -0.146 0.000 1.854 263 H HN 0.668 nan 8.280 nan 0.000 0.551 264 E N 1.139 120.920 120.200 -0.697 0.000 2.481 264 E HA 0.049 4.398 4.350 -0.002 0.000 0.195 264 E C 0.977 177.518 176.600 -0.098 0.000 1.047 264 E CA 0.600 56.804 56.400 -0.326 0.000 0.867 264 E CB 0.132 29.644 29.700 -0.314 0.000 0.858 264 E HN 0.676 nan 8.360 nan 0.000 0.513 265 G N 1.276 110.162 108.800 0.144 0.000 2.920 265 G HA2 0.102 4.061 3.960 -0.002 0.000 0.208 265 G HA3 0.102 4.061 3.960 -0.002 0.000 0.208 265 G C 0.468 175.479 174.900 0.186 0.000 1.159 265 G CA -0.121 45.158 45.100 0.299 0.000 0.784 265 G HN 0.091 nan 8.290 nan 0.000 0.535 266 L N -0.314 120.991 121.223 0.136 0.000 2.329 266 L HA 0.442 4.781 4.340 -0.002 0.000 0.279 266 L C 1.278 178.175 176.870 0.044 0.000 1.014 266 L CA -0.936 53.953 54.840 0.082 0.000 0.814 266 L CB 2.098 44.200 42.059 0.072 0.000 1.257 266 L HN -0.028 nan 8.230 nan 0.000 0.424 267 R N 0.374 120.896 120.500 0.037 0.000 2.153 267 R HA 0.093 4.432 4.340 -0.002 0.000 0.218 267 R C -0.101 176.209 176.300 0.018 0.000 1.072 267 R CA 0.666 56.780 56.100 0.024 0.000 0.990 267 R CB 0.172 30.486 30.300 0.023 0.000 0.889 267 R HN 0.537 nan 8.270 nan 0.000 0.452 268 E N 0.232 120.445 120.200 0.022 0.000 2.314 268 E HA 0.314 4.662 4.350 -0.002 0.000 0.272 268 E C -2.675 173.937 176.600 0.019 0.000 0.884 268 E CA -2.472 53.939 56.400 0.018 0.000 0.753 268 E CB 2.238 31.948 29.700 0.017 0.000 1.213 268 E HN -0.188 nan 8.360 nan 0.000 0.432 269 P HA 0.104 nan 4.420 nan 0.000 0.267 269 P C -0.062 177.240 177.300 0.003 0.000 1.205 269 P CA 0.063 63.176 63.100 0.021 0.000 0.765 269 P CB 0.488 32.215 31.700 0.045 0.000 0.828 270 L N 2.704 123.916 121.223 -0.017 0.000 2.453 270 L HA 0.327 4.666 4.340 -0.002 0.000 0.261 270 L C 0.465 177.260 176.870 -0.126 0.000 1.179 270 L CA 0.574 55.385 54.840 -0.049 0.000 0.813 270 L CB 0.601 42.637 42.059 -0.038 0.000 1.110 270 L HN 0.369 nan 8.230 nan 0.000 0.466 271 T N 3.472 117.933 114.554 -0.154 0.000 3.109 271 T HA 0.603 4.952 4.350 -0.002 0.000 0.311 271 T C -1.298 173.302 174.700 -0.166 0.000 1.011 271 T CA -0.486 61.445 62.100 -0.281 0.000 1.026 271 T CB 1.449 70.141 68.868 -0.294 0.000 1.047 271 T HN 0.277 nan 8.240 nan 0.000 0.448 272 L N 0.590 121.713 121.223 -0.167 0.000 2.469 272 L HA 0.797 5.136 4.340 -0.002 0.000 0.256 272 L C -0.432 176.445 176.870 0.011 0.000 1.006 272 L CA -1.179 53.631 54.840 -0.051 0.000 0.832 272 L CB 1.223 43.279 42.059 -0.005 0.000 1.421 272 L HN 0.459 nan 8.230 nan 0.000 0.410 273 R N -0.522 120.042 120.500 0.107 0.000 3.055 273 R HA 0.522 4.860 4.340 -0.002 0.000 0.231 273 R C -1.439 175.058 176.300 0.329 0.000 1.443 273 R CA -0.707 55.536 56.100 0.237 0.000 1.063 273 R CB 1.174 31.595 30.300 0.203 0.000 1.514 273 R HN 0.766 nan 8.270 nan 0.000 0.510 274 W N 1.866 123.278 121.300 0.185 0.000 2.238 274 W HA 0.112 4.770 4.660 -0.002 0.000 0.321 274 W C -0.584 175.986 176.519 0.085 0.000 1.293 274 W CA -0.246 57.186 57.345 0.145 0.000 1.204 274 W CB 0.713 30.260 29.460 0.146 0.000 1.167 274 W HN 0.296 nan 8.180 nan 0.000 0.553 275 E N 7.288 127.403 120.200 -0.141 0.000 3.170 275 E HA 0.185 4.533 4.350 -0.002 0.000 0.212 275 E C -1.731 174.570 176.600 -0.498 0.000 1.143 275 E CA -1.410 54.818 56.400 -0.285 0.000 1.139 275 E CB -0.220 29.448 29.700 -0.054 0.000 1.346 275 E HN 0.416 nan 8.360 nan 0.000 0.432 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.636 63.100 -0.773 0.000 0.800 276 P CB 0.000 30.941 31.700 -1.265 0.000 0.726