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 2e6b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 R N 4.803 125.390 120.500 0.144 0.000 2.229 2 R HA 0.736 5.077 4.340 0.002 0.000 0.328 2 R C -1.068 175.341 176.300 0.182 0.000 1.009 2 R CA -0.330 55.901 56.100 0.218 0.000 0.864 2 R CB 1.188 31.636 30.300 0.246 0.000 1.085 2 R HN 0.577 nan 8.270 nan 0.000 0.453 3 I N 3.744 124.417 120.570 0.172 0.000 2.474 3 I HA 0.292 4.463 4.170 0.002 0.000 0.294 3 I C -0.833 175.347 176.117 0.105 0.000 1.005 3 I CA -1.192 60.170 61.300 0.102 0.000 1.113 3 I CB 1.809 39.833 38.000 0.040 0.000 1.289 3 I HN 0.285 nan 8.210 nan 0.000 0.436 4 L N 7.719 128.986 121.223 0.074 0.000 2.296 4 L HA 0.629 4.970 4.340 0.002 0.000 0.286 4 L C -0.854 175.999 176.870 -0.028 0.000 1.023 4 L CA -0.342 54.530 54.840 0.053 0.000 0.812 4 L CB 1.618 43.737 42.059 0.100 0.000 1.223 4 L HN 0.325 nan 8.230 nan 0.000 0.421 5 V N 4.689 124.537 119.914 -0.110 0.000 2.495 5 V HA 0.752 4.873 4.120 0.002 0.000 0.298 5 V C 0.098 176.083 176.094 -0.183 0.000 1.031 5 V CA -0.259 61.930 62.300 -0.185 0.000 0.871 5 V CB 1.500 33.120 31.823 -0.338 0.000 0.988 5 V HN 0.942 nan 8.190 nan 0.000 0.432 6 T N 3.830 118.296 114.554 -0.146 0.000 2.654 6 T HA 0.695 5.046 4.350 0.002 0.000 0.289 6 T C -0.949 173.670 174.700 -0.134 0.000 1.062 6 T CA -0.019 62.004 62.100 -0.128 0.000 1.041 6 T CB 2.004 70.847 68.868 -0.042 0.000 1.417 6 T HN 1.090 nan 8.240 nan 0.000 0.510 7 N N -0.857 117.783 118.700 -0.100 0.000 3.427 7 N HA 0.307 5.048 4.740 0.002 0.000 0.313 7 N C -1.389 174.096 175.510 -0.042 0.000 1.491 7 N CA -0.334 52.670 53.050 -0.077 0.000 0.870 7 N CB 0.544 38.959 38.487 -0.120 0.000 1.763 7 N HN 0.554 nan 8.380 nan 0.000 0.502 8 D N -1.851 118.536 120.400 -0.022 0.000 2.556 8 D HA 0.166 4.807 4.640 0.002 0.000 0.237 8 D C -0.490 175.826 176.300 0.027 0.000 1.296 8 D CA 0.071 54.076 54.000 0.009 0.000 0.807 8 D CB -0.004 40.802 40.800 0.010 0.000 1.084 8 D HN 0.444 nan 8.370 nan 0.000 0.510 9 D N 0.700 121.107 120.400 0.012 0.000 2.366 9 D HA 0.311 4.952 4.640 0.002 0.000 0.205 9 D C 1.191 177.515 176.300 0.041 0.000 1.022 9 D CA 1.284 55.307 54.000 0.038 0.000 0.868 9 D CB 1.157 41.984 40.800 0.044 0.000 0.953 9 D HN 0.463 nan 8.370 nan 0.000 0.514 10 G N 0.770 109.568 108.800 -0.003 0.000 2.459 10 G HA2 -0.188 3.773 3.960 0.002 0.000 0.685 10 G HA3 -0.188 3.773 3.960 0.002 0.000 0.685 10 G C 0.254 175.099 174.900 -0.093 0.000 1.303 10 G CA -0.451 44.640 45.100 -0.016 0.000 0.907 10 G HN 0.059 nan 8.290 nan 0.000 0.632 11 I N -0.041 120.409 120.570 -0.201 0.000 2.657 11 I HA 0.027 4.198 4.170 0.002 0.000 0.261 11 I C 1.793 177.801 176.117 -0.182 0.000 1.212 11 I CA 1.567 62.666 61.300 -0.335 0.000 1.453 11 I CB -0.225 37.385 38.000 -0.651 0.000 1.092 11 I HN 0.535 nan 8.210 nan 0.000 0.452 12 Y N -1.212 119.191 120.300 0.171 0.000 2.458 12 Y HA 0.274 4.825 4.550 0.002 0.000 0.256 12 Y C 1.543 177.586 175.900 0.238 0.000 1.159 12 Y CA -0.208 58.044 58.100 0.252 0.000 1.261 12 Y CB 0.038 38.598 38.460 0.167 0.000 1.119 12 Y HN 0.001 nan 8.280 nan 0.000 0.524 13 S N 2.814 118.664 115.700 0.251 0.000 2.531 13 S HA 0.045 4.516 4.470 0.002 0.000 0.279 13 S C -1.176 173.536 174.600 0.187 0.000 1.305 13 S CA -1.364 56.940 58.200 0.173 0.000 1.058 13 S CB 0.799 64.035 63.200 0.059 0.000 0.899 13 S HN 0.123 nan 8.310 nan 0.000 0.493 14 P HA 0.036 nan 4.420 nan 0.000 0.223 14 P C 1.430 178.577 177.300 -0.254 0.000 1.151 14 P CA 1.019 64.217 63.100 0.162 0.000 0.787 14 P CB -0.301 31.556 31.700 0.261 0.000 0.788 15 G N 0.699 109.257 108.800 -0.404 0.000 2.422 15 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 15 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 15 G C 1.484 176.061 174.900 -0.537 0.000 1.140 15 G CA 0.431 45.017 45.100 -0.856 0.000 0.775 15 G HN 0.242 nan 8.290 nan 0.000 0.545 16 L N -0.365 120.614 121.223 -0.406 0.000 1.989 16 L HA 0.012 4.353 4.340 0.002 0.000 0.211 16 L C 2.504 178.977 176.870 -0.663 0.000 1.071 16 L CA 1.762 56.260 54.840 -0.570 0.000 0.749 16 L CB -0.655 40.955 42.059 -0.750 0.000 0.890 16 L HN 0.415 nan 8.230 nan 0.000 0.431 17 W N -0.699 120.486 121.300 -0.192 0.000 2.467 17 W HA 0.076 4.737 4.660 0.001 0.000 0.275 17 W C 2.505 178.934 176.519 -0.150 0.000 1.239 17 W CA 0.856 58.122 57.345 -0.132 0.000 1.266 17 W CB -0.668 28.795 29.460 0.004 0.000 1.112 17 W HN 0.264 nan 8.180 nan 0.000 0.576 18 A N 0.353 123.102 122.820 -0.118 0.000 1.902 18 A HA -0.172 4.149 4.320 0.002 0.000 0.217 18 A C 1.940 179.425 177.584 -0.166 0.000 1.181 18 A CA 1.604 53.544 52.037 -0.162 0.000 0.623 18 A CB -0.880 17.809 19.000 -0.518 0.000 0.818 18 A HN 0.271 nan 8.150 nan 0.000 0.443 19 L N -0.350 120.696 121.223 -0.294 0.000 2.056 19 L HA 0.038 4.379 4.340 0.002 0.000 0.207 19 L C 2.631 179.319 176.870 -0.304 0.000 1.078 19 L CA 2.074 56.717 54.840 -0.329 0.000 0.749 19 L CB -0.881 40.937 42.059 -0.401 0.000 0.901 19 L HN 0.326 nan 8.230 nan 0.000 0.433 20 A N -0.700 121.895 122.820 -0.376 0.000 1.877 20 A HA -0.231 4.090 4.320 0.002 0.000 0.216 20 A C 2.316 179.710 177.584 -0.315 0.000 1.186 20 A CA 1.761 53.456 52.037 -0.572 0.000 0.620 20 A CB -0.795 17.610 19.000 -0.991 0.000 0.822 20 A HN 0.558 nan 8.150 nan 0.000 0.443 21 E N 0.518 120.741 120.200 0.038 0.000 2.051 21 E HA -0.174 4.177 4.350 0.002 0.000 0.192 21 E C 2.226 178.923 176.600 0.161 0.000 0.991 21 E CA 1.507 58.098 56.400 0.318 0.000 0.799 21 E CB -0.443 29.428 29.700 0.285 0.000 0.748 21 E HN 0.439 nan 8.360 nan 0.000 0.449 22 A N 1.352 124.215 122.820 0.071 0.000 1.908 22 A HA -0.096 4.226 4.320 0.002 0.000 0.218 22 A C 2.456 180.137 177.584 0.161 0.000 1.181 22 A CA 2.433 54.524 52.037 0.091 0.000 0.627 22 A CB -0.810 18.207 19.000 0.028 0.000 0.818 22 A HN 0.377 nan 8.150 nan 0.000 0.445 23 A N 0.267 123.121 122.820 0.056 0.000 2.015 23 A HA -0.027 4.294 4.320 0.002 0.000 0.219 23 A C 2.341 180.041 177.584 0.193 0.000 1.163 23 A CA 1.948 54.054 52.037 0.114 0.000 0.646 23 A CB -0.881 18.073 19.000 -0.076 0.000 0.806 23 A HN 1.034 nan 8.150 nan 0.000 0.448 24 S N -0.659 115.125 115.700 0.141 0.000 2.507 24 S HA -0.122 4.349 4.470 0.002 0.000 0.235 24 S C 1.342 175.985 174.600 0.071 0.000 0.988 24 S CA 0.961 59.252 58.200 0.152 0.000 0.944 24 S CB -0.266 63.109 63.200 0.293 0.000 0.762 24 S HN 0.554 nan 8.310 nan 0.000 0.526 25 Q N -0.103 119.714 119.800 0.028 0.000 2.482 25 Q HA 0.236 4.577 4.340 0.002 0.000 0.209 25 Q C 0.102 175.747 176.000 -0.592 0.000 0.961 25 Q CA 0.536 56.173 55.803 -0.278 0.000 0.945 25 Q CB -0.403 28.092 28.738 -0.405 0.000 1.012 25 Q HN 0.796 nan 8.270 nan 0.000 0.515 26 F N -1.501 118.460 119.950 0.018 0.000 2.871 26 F HA 0.450 4.978 4.527 0.002 0.000 0.344 26 F C 1.035 176.852 175.800 0.029 0.000 1.078 26 F CA 0.023 58.038 58.000 0.026 0.000 1.149 26 F CB 1.312 40.334 39.000 0.036 0.000 1.087 26 F HN -0.028 nan 8.300 nan 0.000 0.557 27 G N 0.373 109.270 108.800 0.162 0.000 2.320 27 G HA2 0.305 4.266 3.960 0.002 0.000 0.296 27 G HA3 0.305 4.266 3.960 0.002 0.000 0.296 27 G C -1.635 173.292 174.900 0.045 0.000 1.306 27 G CA -1.060 44.103 45.100 0.105 0.000 0.836 27 G HN 0.027 nan 8.290 nan 0.000 0.517 28 E N 0.063 120.271 120.200 0.014 0.000 2.217 28 E HA 0.435 4.786 4.350 0.002 0.000 0.279 28 E C -0.216 176.210 176.600 -0.291 0.000 1.068 28 E CA -0.538 55.784 56.400 -0.130 0.000 0.882 28 E CB 1.784 31.428 29.700 -0.093 0.000 1.039 28 E HN 0.216 nan 8.360 nan 0.000 0.418 29 V N 4.322 124.025 119.914 -0.352 0.000 2.567 29 V HA 0.314 4.435 4.120 0.002 0.000 0.289 29 V C -0.566 175.055 176.094 -0.788 0.000 1.049 29 V CA -0.395 61.664 62.300 -0.401 0.000 0.969 29 V CB 0.157 31.794 31.823 -0.310 0.000 0.995 29 V HN 0.533 nan 8.190 nan 0.000 0.471 30 F N 2.735 122.483 119.950 -0.336 0.000 2.547 30 F HA 0.631 5.159 4.527 0.002 0.000 0.316 30 F C -0.128 175.379 175.800 -0.488 0.000 1.121 30 F CA -0.759 56.848 58.000 -0.655 0.000 0.911 30 F CB 2.011 40.288 39.000 -1.205 0.000 1.179 30 F HN 0.149 nan 8.300 nan 0.000 0.443 31 V N 2.444 122.239 119.914 -0.198 0.000 2.547 31 V HA 0.891 5.012 4.120 0.002 0.000 0.299 31 V C -0.465 175.723 176.094 0.158 0.000 1.040 31 V CA -0.839 61.395 62.300 -0.110 0.000 0.913 31 V CB 1.639 33.325 31.823 -0.229 0.000 0.992 31 V HN 0.884 nan 8.190 nan 0.000 0.449 32 A N 3.402 126.278 122.820 0.093 0.000 2.604 32 A HA 0.858 5.179 4.320 0.002 0.000 0.285 32 A C -0.518 177.087 177.584 0.036 0.000 1.095 32 A CA 0.151 52.297 52.037 0.181 0.000 0.842 32 A CB 0.978 20.137 19.000 0.265 0.000 1.385 32 A HN 1.418 nan 8.150 nan 0.000 0.404 33 A N 3.490 126.302 122.820 -0.014 0.000 2.430 33 A HA 1.041 5.362 4.320 0.002 0.000 0.300 33 A C -3.040 174.530 177.584 -0.025 0.000 1.124 33 A CA -2.031 49.967 52.037 -0.065 0.000 0.766 33 A CB 1.337 20.230 19.000 -0.179 0.000 1.328 33 A HN 0.497 nan 8.150 nan 0.000 0.424 34 P HA 0.086 nan 4.420 nan 0.000 0.271 34 P C -0.483 176.818 177.300 0.003 0.000 1.218 34 P CA 0.105 63.220 63.100 0.026 0.000 0.780 34 P CB 0.720 32.445 31.700 0.042 0.000 0.901 35 D N -0.016 120.409 120.400 0.040 0.000 2.363 35 D HA -0.009 4.632 4.640 0.002 0.000 0.226 35 D C 0.414 176.761 176.300 0.078 0.000 1.020 35 D CA 0.475 54.494 54.000 0.031 0.000 0.892 35 D CB 0.004 40.858 40.800 0.091 0.000 0.900 35 D HN 0.396 nan 8.370 nan 0.000 0.531 44 A N 1.431 124.297 122.820 0.076 0.000 2.267 44 A HA 0.497 4.818 4.320 0.002 0.000 0.271 44 A C 0.662 178.254 177.584 0.014 0.000 1.131 44 A CA -0.375 51.680 52.037 0.031 0.000 0.818 44 A CB 0.252 19.257 19.000 0.008 0.000 1.118 44 A HN 0.209 nan 8.150 nan 0.000 0.501 45 I N 0.729 121.300 120.570 0.001 0.000 2.618 45 I HA 0.029 4.200 4.170 0.002 0.000 0.284 45 I C 0.353 176.459 176.117 -0.020 0.000 1.146 45 I CA 0.271 61.576 61.300 0.009 0.000 1.425 45 I CB 0.657 38.677 38.000 0.033 0.000 1.383 45 I HN 0.508 nan 8.210 nan 0.000 0.562 46 T N 7.794 122.326 114.554 -0.038 0.000 2.750 46 T HA 0.224 4.575 4.350 0.002 0.000 0.286 46 T C 1.249 175.892 174.700 -0.095 0.000 0.911 46 T CA 0.180 62.218 62.100 -0.102 0.000 1.130 46 T CB 0.157 68.936 68.868 -0.148 0.000 0.873 46 T HN 0.394 nan 8.240 nan 0.000 0.536 47 I N 1.675 122.191 120.570 -0.091 0.000 4.035 47 I HA 0.123 4.294 4.170 0.002 0.000 0.321 47 I C 2.405 178.478 176.117 -0.075 0.000 1.289 47 I CA -0.022 61.241 61.300 -0.062 0.000 1.236 47 I CB -0.166 37.812 38.000 -0.036 0.000 1.076 47 I HN 0.633 nan 8.210 nan 0.000 0.418 48 A N 1.639 124.385 122.820 -0.124 0.000 1.827 48 A HA -0.178 4.143 4.320 0.002 0.000 0.215 48 A C 0.990 178.543 177.584 -0.052 0.000 1.212 48 A CA 1.712 53.685 52.037 -0.107 0.000 0.624 48 A CB -0.908 17.996 19.000 -0.160 0.000 0.853 48 A HN 0.595 nan 8.150 nan 0.000 0.450 49 H N -1.285 117.785 119.070 0.001 0.000 2.676 49 H HA 0.706 5.263 4.556 0.002 0.000 0.352 49 H C -2.907 172.418 175.328 -0.004 0.000 1.193 49 H CA -2.686 53.361 56.048 -0.000 0.000 1.243 49 H CB -0.306 29.459 29.762 0.005 0.000 1.751 49 H HN 0.212 nan 8.280 nan 0.000 0.567 50 P HA 0.165 nan 4.420 nan 0.000 0.275 50 P C -0.426 176.994 177.300 0.201 0.000 1.228 50 P CA -0.482 62.702 63.100 0.140 0.000 0.786 50 P CB 1.393 33.130 31.700 0.063 0.000 0.927 51 V N 1.170 121.146 119.914 0.103 0.000 2.630 51 V HA 0.623 4.745 4.120 0.002 0.000 0.305 51 V C 0.020 176.125 176.094 0.019 0.000 1.046 51 V CA -0.967 61.390 62.300 0.095 0.000 0.934 51 V CB 1.818 33.683 31.823 0.069 0.000 1.003 51 V HN 0.382 nan 8.190 nan 0.000 0.451 52 R N 2.527 123.036 120.500 0.015 0.000 2.573 52 R HA 0.909 5.250 4.340 0.002 0.000 0.272 52 R C -0.389 175.825 176.300 -0.144 0.000 1.009 52 R CA -0.218 55.816 56.100 -0.111 0.000 1.059 52 R CB 1.739 32.011 30.300 -0.047 0.000 1.112 52 R HN 1.251 nan 8.270 nan 0.000 0.517 53 A N 1.780 124.367 122.820 -0.389 0.000 2.513 53 A HA 0.587 4.908 4.320 0.002 0.000 0.296 53 A C -1.861 175.568 177.584 -0.259 0.000 1.052 53 A CA -0.737 51.225 52.037 -0.125 0.000 0.714 53 A CB 1.039 20.067 19.000 0.047 0.000 1.279 53 A HN 0.589 nan 8.150 nan 0.000 0.397 54 Y N 1.044 121.481 120.300 0.228 0.000 2.446 54 Y HA 0.579 5.130 4.550 0.001 0.000 0.345 54 Y C -2.541 173.285 175.900 -0.124 0.000 0.984 54 Y CA -2.759 55.401 58.100 0.100 0.000 1.058 54 Y CB 1.561 40.074 38.460 0.088 0.000 1.220 54 Y HN 0.427 nan 8.280 nan 0.000 0.455 55 P HA 0.035 nan 4.420 nan 0.000 0.265 55 P C -0.964 176.291 177.300 -0.075 0.000 1.193 55 P CA 0.485 63.241 63.100 -0.573 0.000 0.765 55 P CB 0.329 31.803 31.700 -0.377 0.000 0.823 56 H N 2.966 121.976 119.070 -0.100 0.000 2.637 56 H HA 0.488 5.045 4.556 0.002 0.000 0.363 56 H C -2.463 172.908 175.328 0.072 0.000 1.131 56 H CA -2.208 53.862 56.048 0.038 0.000 1.183 56 H CB 1.522 31.343 29.762 0.098 0.000 1.637 56 H HN 0.270 nan 8.280 nan 0.000 0.531 57 P HA 0.127 nan 4.420 nan 0.000 0.286 57 P C -0.662 176.616 177.300 -0.038 0.000 1.269 57 P CA -0.582 62.461 63.100 -0.095 0.000 0.787 57 P CB 1.291 32.889 31.700 -0.170 0.000 0.920 58 S N 4.533 120.223 115.700 -0.016 0.000 2.568 58 S HA 0.211 4.682 4.470 0.002 0.000 0.282 58 S C -1.740 172.633 174.600 -0.378 0.000 1.338 58 S CA -0.947 57.107 58.200 -0.244 0.000 1.045 58 S CB -0.849 62.288 63.200 -0.105 0.000 0.873 58 S HN 0.414 nan 8.310 nan 0.000 0.516 59 P HA -0.034 nan 4.420 nan 0.000 0.266 59 P C 1.397 178.546 177.300 -0.251 0.000 1.186 59 P CA -0.287 62.536 63.100 -0.461 0.000 0.767 59 P CB 0.355 31.642 31.700 -0.689 0.000 0.820 60 L N 1.345 122.476 121.223 -0.153 0.000 1.989 60 L HA -0.134 4.207 4.340 0.002 0.000 0.211 60 L C 1.098 177.806 176.870 -0.270 0.000 1.071 60 L CA 1.624 56.349 54.840 -0.193 0.000 0.749 60 L CB -1.748 40.208 42.059 -0.173 0.000 0.890 60 L HN 0.339 nan 8.230 nan 0.000 0.431 61 H N 1.392 120.416 119.070 -0.077 0.000 2.680 61 H HA 0.758 5.315 4.556 0.002 0.000 0.224 61 H C -0.264 175.039 175.328 -0.041 0.000 1.866 61 H CA 0.427 56.447 56.048 -0.046 0.000 1.302 61 H CB 0.051 29.804 29.762 -0.016 0.000 1.709 61 H HN 0.538 nan 8.280 nan 0.000 0.537 62 A N 1.221 124.029 122.820 -0.019 0.000 2.590 62 A HA 0.442 4.763 4.320 0.002 0.000 0.294 62 A C -2.813 174.689 177.584 -0.136 0.000 1.046 62 A CA -1.525 50.508 52.037 -0.005 0.000 0.684 62 A CB 0.473 19.507 19.000 0.056 0.000 1.279 62 A HN 0.182 nan 8.150 nan 0.000 0.415 63 P HA 0.180 nan 4.420 nan 0.000 0.270 63 P C -0.405 176.477 177.300 -0.696 0.000 1.216 63 P CA 0.379 63.200 63.100 -0.466 0.000 0.788 63 P CB 0.155 31.501 31.700 -0.589 0.000 0.883 64 H N 1.143 119.853 119.070 -0.601 0.000 2.722 64 H HA 0.369 4.926 4.556 0.002 0.000 0.328 64 H C -1.137 173.854 175.328 -0.562 0.000 1.067 64 H CA 0.348 56.138 56.048 -0.431 0.000 1.447 64 H CB -0.369 29.253 29.762 -0.232 0.000 1.469 64 H HN 0.203 nan 8.280 nan 0.000 0.544 65 F N 5.920 125.522 119.950 -0.581 0.000 2.562 65 F HA 0.302 4.830 4.527 0.002 0.000 0.319 65 F C -2.181 173.391 175.800 -0.379 0.000 1.154 65 F CA -2.409 55.354 58.000 -0.396 0.000 0.931 65 F CB 2.043 41.068 39.000 0.042 0.000 1.198 65 F HN 0.541 nan 8.300 nan 0.000 0.444 66 P HA 0.198 nan 4.420 nan 0.000 0.265 66 P C -0.923 176.561 177.300 0.306 0.000 1.222 66 P CA 0.270 63.467 63.100 0.162 0.000 0.767 66 P CB 0.680 32.592 31.700 0.352 0.000 0.801 67 A N 3.720 126.781 122.820 0.403 0.000 2.469 67 A HA 0.773 5.094 4.320 0.002 0.000 0.299 67 A C -1.698 176.171 177.584 0.475 0.000 1.098 67 A CA -0.480 51.850 52.037 0.488 0.000 0.737 67 A CB 1.220 20.526 19.000 0.510 0.000 1.312 67 A HN 0.364 nan 8.150 nan 0.000 0.414 68 Y N -0.229 120.290 120.300 0.365 0.000 2.477 68 Y HA 0.625 5.175 4.550 0.001 0.000 0.347 68 Y C 0.291 176.293 175.900 0.170 0.000 0.981 68 Y CA -0.398 57.866 58.100 0.274 0.000 1.033 68 Y CB 2.183 40.768 38.460 0.208 0.000 1.245 68 Y HN 0.780 nan 8.280 nan 0.000 0.455 69 R N 2.422 123.096 120.500 0.290 0.000 2.255 69 R HA 0.718 5.059 4.340 0.002 0.000 0.326 69 R C -1.920 174.532 176.300 0.253 0.000 0.986 69 R CA -0.431 55.767 56.100 0.164 0.000 0.847 69 R CB 0.632 31.018 30.300 0.142 0.000 1.111 69 R HN 0.524 nan 8.270 nan 0.000 0.452 70 V N 5.477 125.492 119.914 0.168 0.000 2.435 70 V HA 0.390 4.511 4.120 0.002 0.000 0.290 70 V C 0.454 176.636 176.094 0.146 0.000 1.030 70 V CA -0.881 61.511 62.300 0.154 0.000 0.881 70 V CB 1.692 33.579 31.823 0.106 0.000 0.983 70 V HN 0.726 nan 8.190 nan 0.000 0.445 71 R N 3.662 124.259 120.500 0.162 0.000 4.138 71 R HA 0.507 4.848 4.340 0.002 0.000 0.206 71 R C 0.349 176.728 176.300 0.132 0.000 1.667 71 R CA 0.119 56.315 56.100 0.162 0.000 1.481 71 R CB 0.353 30.770 30.300 0.195 0.000 1.388 71 R HN 0.966 nan 8.270 nan 0.000 0.776 72 G N -0.557 108.308 108.800 0.108 0.000 2.570 72 G HA2 0.143 4.104 3.960 0.002 0.000 0.310 72 G HA3 0.143 4.104 3.960 0.002 0.000 0.310 72 G C -0.671 174.275 174.900 0.077 0.000 1.266 72 G CA -0.493 44.662 45.100 0.091 0.000 0.825 72 G HN 0.165 nan 8.290 nan 0.000 0.483 73 T N -1.052 113.542 114.554 0.066 0.000 2.849 73 T HA 0.510 4.861 4.350 0.002 0.000 0.284 73 T C -1.670 173.074 174.700 0.073 0.000 1.004 73 T CA -1.082 61.066 62.100 0.079 0.000 1.021 73 T CB 1.968 70.884 68.868 0.079 0.000 1.013 73 T HN 0.105 nan 8.240 nan 0.000 0.527 74 P HA -0.069 nan 4.420 nan 0.000 0.216 74 P C 1.605 178.934 177.300 0.048 0.000 1.150 74 P CA 1.539 64.668 63.100 0.048 0.000 0.843 74 P CB -0.269 31.449 31.700 0.031 0.000 0.787 75 A N -0.491 122.361 122.820 0.054 0.000 1.969 75 A HA -0.198 4.123 4.320 0.002 0.000 0.218 75 A C 1.975 179.603 177.584 0.072 0.000 1.169 75 A CA 1.831 53.896 52.037 0.046 0.000 0.635 75 A CB -1.284 17.732 19.000 0.027 0.000 0.810 75 A HN 0.081 nan 8.150 nan 0.000 0.445 76 D N -0.260 120.178 120.400 0.063 0.000 2.117 76 D HA -0.128 4.513 4.640 0.002 0.000 0.197 76 D C 2.007 178.344 176.300 0.062 0.000 0.987 76 D CA 1.413 55.448 54.000 0.058 0.000 0.829 76 D CB -0.607 40.220 40.800 0.045 0.000 0.961 76 D HN 0.459 nan 8.370 nan 0.000 0.460 77 C N 0.195 119.532 119.300 0.063 0.000 2.413 77 C HA -0.076 4.385 4.460 0.002 0.000 0.277 77 C C 2.912 177.951 174.990 0.081 0.000 1.265 77 C CA 0.162 59.219 59.018 0.065 0.000 1.752 77 C CB -0.854 26.920 27.740 0.057 0.000 1.998 77 C HN 0.171 nan 8.230 nan 0.000 0.489 78 V N 1.309 121.285 119.914 0.103 0.000 2.307 78 V HA -0.165 3.956 4.120 0.002 0.000 0.245 78 V C 2.731 178.929 176.094 0.174 0.000 1.045 78 V CA 2.156 64.545 62.300 0.149 0.000 1.024 78 V CB -1.259 30.670 31.823 0.176 0.000 0.651 78 V HN 0.583 nan 8.190 nan 0.000 0.449 79 A N -0.123 122.820 122.820 0.205 0.000 1.877 79 A HA -0.156 4.165 4.320 0.002 0.000 0.216 79 A C 2.258 179.832 177.584 -0.017 0.000 1.186 79 A CA 1.819 53.930 52.037 0.124 0.000 0.620 79 A CB -0.567 18.529 19.000 0.160 0.000 0.822 79 A HN 0.404 nan 8.150 nan 0.000 0.443 80 L N -0.176 121.041 121.223 -0.010 0.000 2.109 80 L HA -0.057 4.285 4.340 0.002 0.000 0.207 80 L C 2.293 179.100 176.870 -0.106 0.000 1.086 80 L CA 2.242 57.042 54.840 -0.067 0.000 0.760 80 L CB -1.571 40.444 42.059 -0.072 0.000 0.910 80 L HN 0.394 nan 8.230 nan 0.000 0.437 81 G N 0.157 108.940 108.800 -0.027 0.000 2.402 81 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 81 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 81 G C 1.651 176.553 174.900 0.004 0.000 1.162 81 G CA 0.629 45.755 45.100 0.043 0.000 0.777 81 G HN 0.413 nan 8.290 nan 0.000 0.539 82 L N -0.232 120.981 121.223 -0.018 0.000 2.265 82 L HA -0.052 4.289 4.340 0.002 0.000 0.215 82 L C 2.532 179.332 176.870 -0.116 0.000 1.117 82 L CA 1.224 56.022 54.840 -0.071 0.000 0.782 82 L CB -0.364 41.607 42.059 -0.147 0.000 0.914 82 L HN 0.342 nan 8.230 nan 0.000 0.441 83 H N 0.221 119.149 119.070 -0.236 0.000 2.355 83 H HA -0.004 4.553 4.556 0.002 0.000 0.303 83 H C 2.098 177.229 175.328 -0.328 0.000 1.061 83 H CA 1.275 57.169 56.048 -0.257 0.000 1.368 83 H CB 0.132 29.748 29.762 -0.244 0.000 1.412 83 H HN 0.111 nan 8.280 nan 0.000 0.523 84 L N -0.918 119.953 121.223 -0.587 0.000 2.313 84 L HA 0.015 4.356 4.340 0.002 0.000 0.214 84 L C 0.917 177.252 176.870 -0.892 0.000 1.119 84 L CA 0.782 55.086 54.840 -0.894 0.000 0.809 84 L CB -0.014 41.273 42.059 -1.288 0.000 0.933 84 L HN 0.283 nan 8.230 nan 0.000 0.449 85 F N -0.680 119.040 119.950 -0.383 0.000 2.746 85 F HA 0.303 4.831 4.527 0.002 0.000 0.320 85 F C 1.630 177.150 175.800 -0.466 0.000 1.097 85 F CA -0.703 56.956 58.000 -0.568 0.000 1.195 85 F CB 0.091 38.634 39.000 -0.761 0.000 1.056 85 F HN -0.087 nan 8.300 nan 0.000 0.562 86 G N 3.205 111.893 108.800 -0.186 0.000 2.464 86 G HA2 0.186 4.147 3.960 0.002 0.000 0.231 86 G HA3 0.186 4.147 3.960 0.002 0.000 0.231 86 G C -2.182 172.644 174.900 -0.122 0.000 1.267 86 G CA -0.523 44.494 45.100 -0.139 0.000 0.863 86 G HN -0.022 nan 8.290 nan 0.000 0.559 87 P HA 0.449 nan 4.420 nan 0.000 0.284 87 P C -0.820 176.470 177.300 -0.017 0.000 1.258 87 P CA -0.489 62.583 63.100 -0.046 0.000 0.824 87 P CB 1.946 33.631 31.700 -0.025 0.000 1.038 88 V N 2.311 122.223 119.914 -0.002 0.000 2.680 88 V HA 0.218 4.339 4.120 0.002 0.000 0.309 88 V C 0.672 176.788 176.094 0.037 0.000 1.052 88 V CA -0.271 62.053 62.300 0.038 0.000 0.908 88 V CB 1.912 33.765 31.823 0.050 0.000 1.001 88 V HN 0.557 nan 8.190 nan 0.000 0.431 89 D N 2.033 122.466 120.400 0.055 0.000 2.380 89 D HA 0.198 4.839 4.640 0.002 0.000 0.212 89 D C -0.038 176.275 176.300 0.021 0.000 1.021 89 D CA 0.580 54.604 54.000 0.039 0.000 0.884 89 D CB 1.433 42.269 40.800 0.059 0.000 1.001 89 D HN 0.271 nan 8.370 nan 0.000 0.506 90 L N 0.810 122.055 121.223 0.038 0.000 2.445 90 L HA 0.402 4.743 4.340 0.002 0.000 0.262 90 L C -1.619 175.272 176.870 0.035 0.000 0.974 90 L CA -0.824 54.026 54.840 0.017 0.000 0.822 90 L CB 2.570 44.658 42.059 0.048 0.000 1.339 90 L HN -0.344 nan 8.230 nan 0.000 0.409 91 V N 5.702 125.630 119.914 0.024 0.000 2.444 91 V HA 0.535 4.656 4.120 0.002 0.000 0.294 91 V C -0.452 175.680 176.094 0.064 0.000 1.022 91 V CA -0.462 61.865 62.300 0.044 0.000 0.850 91 V CB 1.571 33.427 31.823 0.054 0.000 0.992 91 V HN 0.592 nan 8.190 nan 0.000 0.426 92 L N 3.698 124.953 121.223 0.053 0.000 2.341 92 L HA 0.656 4.997 4.340 0.002 0.000 0.278 92 L C -0.051 176.850 176.870 0.051 0.000 1.005 92 L CA -0.259 54.642 54.840 0.103 0.000 0.818 92 L CB 2.083 44.150 42.059 0.014 0.000 1.259 92 L HN 0.628 nan 8.230 nan 0.000 0.418 93 S N 1.739 117.519 115.700 0.133 0.000 2.478 93 S HA 0.923 5.394 4.470 0.002 0.000 0.312 93 S C -0.094 174.571 174.600 0.108 0.000 1.094 93 S CA 0.312 58.550 58.200 0.064 0.000 1.081 93 S CB 1.350 64.575 63.200 0.042 0.000 1.007 93 S HN 1.012 nan 8.310 nan 0.000 0.475 94 G N 2.335 111.134 108.800 -0.000 0.000 2.270 94 G HA2 0.019 3.980 3.960 0.002 0.000 0.268 94 G HA3 0.019 3.980 3.960 0.002 0.000 0.268 94 G C -1.344 173.480 174.900 -0.127 0.000 1.312 94 G CA -0.340 44.764 45.100 0.007 0.000 1.050 94 G HN 1.020 nan 8.290 nan 0.000 0.474 95 V N 1.719 121.552 119.914 -0.136 0.000 2.470 95 V HA 0.355 4.476 4.120 0.002 0.000 0.276 95 V C 0.895 177.036 176.094 0.080 0.000 1.040 95 V CA -0.129 62.197 62.300 0.042 0.000 1.008 95 V CB 0.835 32.719 31.823 0.102 0.000 0.990 95 V HN 0.768 nan 8.190 nan 0.000 0.477 96 N N 4.433 123.198 118.700 0.109 0.000 2.492 96 N HA 0.111 4.852 4.740 0.002 0.000 0.260 96 N C -0.326 175.266 175.510 0.137 0.000 1.215 96 N CA -0.009 53.097 53.050 0.092 0.000 0.923 96 N CB 0.495 39.019 38.487 0.063 0.000 1.092 96 N HN 0.615 nan 8.380 nan 0.000 0.448 97 L N 2.942 124.240 121.223 0.126 0.000 2.389 97 L HA 0.494 4.835 4.340 0.002 0.000 0.265 97 L C 0.738 177.660 176.870 0.086 0.000 1.167 97 L CA -0.461 54.461 54.840 0.136 0.000 1.045 97 L CB -0.553 41.590 42.059 0.141 0.000 1.351 97 L HN 0.761 nan 8.230 nan 0.000 0.419 98 G N 0.373 109.215 108.800 0.071 0.000 2.312 98 G HA2 0.050 4.011 3.960 0.002 0.000 0.347 98 G HA3 0.050 4.011 3.960 0.002 0.000 0.347 98 G C -0.633 174.285 174.900 0.030 0.000 1.564 98 G CA -0.408 44.719 45.100 0.044 0.000 0.981 98 G HN 0.393 nan 8.290 nan 0.000 0.678 99 S N -0.531 115.176 115.700 0.012 0.000 2.589 99 S HA 0.562 5.034 4.470 0.002 0.000 0.265 99 S C 0.333 174.922 174.600 -0.019 0.000 1.342 99 S CA 0.247 58.444 58.200 -0.007 0.000 1.005 99 S CB 1.263 64.454 63.200 -0.016 0.000 0.909 99 S HN 0.814 nan 8.310 nan 0.000 0.555 100 N N 0.729 119.408 118.700 -0.036 0.000 2.732 100 N HA 0.372 5.113 4.740 0.002 0.000 0.235 100 N C -1.557 173.914 175.510 -0.065 0.000 1.466 100 N CA -0.122 52.895 53.050 -0.055 0.000 0.751 100 N CB 0.613 39.073 38.487 -0.045 0.000 1.317 100 N HN 0.495 nan 8.380 nan 0.000 0.525 101 L N -0.148 121.029 121.223 -0.076 0.000 2.330 101 L HA 0.710 5.051 4.340 0.002 0.000 0.271 101 L C 1.539 178.371 176.870 -0.064 0.000 1.013 101 L CA -0.617 54.191 54.840 -0.053 0.000 0.816 101 L CB 1.403 43.446 42.059 -0.027 0.000 1.287 101 L HN 0.432 nan 8.230 nan 0.000 0.435 102 G N 1.297 110.099 108.800 0.004 0.000 2.702 102 G HA2 -0.469 3.492 3.960 0.002 0.000 0.342 102 G HA3 -0.469 3.492 3.960 0.002 0.000 0.342 102 G C 0.853 175.788 174.900 0.059 0.000 1.258 102 G CA 1.406 46.545 45.100 0.064 0.000 0.990 102 G HN 1.111 nan 8.290 nan 0.000 0.548 103 H N 0.345 119.465 119.070 0.082 0.000 2.456 103 H HA 0.199 4.756 4.556 0.002 0.000 0.296 103 H C 2.189 177.542 175.328 0.041 0.000 1.079 103 H CA 1.779 57.856 56.048 0.049 0.000 1.322 103 H CB -0.379 29.368 29.762 -0.025 0.000 1.388 103 H HN 0.686 nan 8.280 nan 0.000 0.538 104 E N 0.678 120.524 120.200 -0.590 0.000 2.265 104 E HA -0.096 4.255 4.350 0.002 0.000 0.196 104 E C 1.879 178.421 176.600 -0.096 0.000 0.996 104 E CA 1.038 57.230 56.400 -0.346 0.000 0.832 104 E CB -0.073 29.430 29.700 -0.329 0.000 0.756 104 E HN 0.626 nan 8.360 nan 0.000 0.491 105 I N 0.472 121.007 120.570 -0.058 0.000 2.226 105 I HA -0.265 3.906 4.170 0.002 0.000 0.245 105 I C 2.338 178.449 176.117 -0.011 0.000 1.100 105 I CA 0.831 62.110 61.300 -0.035 0.000 1.374 105 I CB -0.335 37.643 38.000 -0.038 0.000 1.057 105 I HN 0.364 nan 8.210 nan 0.000 0.413 106 W N 1.832 123.018 121.300 -0.190 0.000 2.305 106 W HA -0.252 4.409 4.660 0.002 0.000 0.308 106 W C 1.701 178.053 176.519 -0.278 0.000 1.226 106 W CA 1.962 59.133 57.345 -0.290 0.000 1.253 106 W CB -0.468 28.712 29.460 -0.468 0.000 1.146 106 W HN 0.353 nan 8.180 nan 0.000 0.507 107 H N -1.323 117.923 119.070 0.293 0.000 2.486 107 H HA 0.129 4.686 4.556 0.002 0.000 0.284 107 H C 0.402 175.772 175.328 0.070 0.000 1.103 107 H CA -0.253 55.935 56.048 0.234 0.000 1.089 107 H CB 0.400 30.308 29.762 0.243 0.000 1.603 107 H HN -0.253 nan 8.280 nan 0.000 0.557 108 S N 0.268 115.983 115.700 0.026 0.000 2.528 108 S HA 0.140 4.611 4.470 0.002 0.000 0.277 108 S C 1.659 176.029 174.600 -0.383 0.000 1.297 108 S CA -0.205 57.924 58.200 -0.119 0.000 1.052 108 S CB 0.965 64.115 63.200 -0.084 0.000 0.917 108 S HN 0.560 nan 8.310 nan 0.000 0.492 109 G N 3.344 111.816 108.800 -0.547 0.000 2.421 109 G HA2 -0.097 3.864 3.960 0.002 0.000 0.217 109 G HA3 -0.097 3.864 3.960 0.002 0.000 0.217 109 G C 1.272 176.024 174.900 -0.246 0.000 1.143 109 G CA 0.988 45.688 45.100 -0.667 0.000 0.784 109 G HN 0.725 nan 8.290 nan 0.000 0.541 110 T N 1.136 115.603 114.554 -0.145 0.000 2.708 110 T HA -0.122 4.229 4.350 0.002 0.000 0.266 110 T C 2.544 177.202 174.700 -0.071 0.000 1.037 110 T CA 1.354 63.413 62.100 -0.069 0.000 1.146 110 T CB -0.288 68.563 68.868 -0.029 0.000 0.865 110 T HN 0.062 nan 8.240 nan 0.000 0.435 111 V N 1.749 121.604 119.914 -0.097 0.000 2.427 111 V HA -0.113 4.008 4.120 0.002 0.000 0.248 111 V C 2.899 178.933 176.094 -0.101 0.000 1.051 111 V CA 1.409 63.652 62.300 -0.095 0.000 1.048 111 V CB -1.280 30.479 31.823 -0.107 0.000 0.666 111 V HN 0.522 nan 8.190 nan 0.000 0.456 112 A N 0.372 123.116 122.820 -0.128 0.000 1.908 112 A HA -0.181 4.140 4.320 0.002 0.000 0.218 112 A C 2.469 180.015 177.584 -0.063 0.000 1.181 112 A CA 2.269 54.248 52.037 -0.097 0.000 0.627 112 A CB -0.847 18.092 19.000 -0.101 0.000 0.818 112 A HN 0.574 nan 8.150 nan 0.000 0.445 113 A N -0.169 122.621 122.820 -0.050 0.000 1.883 113 A HA 0.098 4.420 4.320 0.002 0.000 0.217 113 A C 2.545 180.122 177.584 -0.012 0.000 1.186 113 A CA 2.422 54.449 52.037 -0.017 0.000 0.624 113 A CB -1.131 17.866 19.000 -0.006 0.000 0.822 113 A HN 1.128 nan 8.150 nan 0.000 0.444 114 A N -0.372 122.439 122.820 -0.016 0.000 1.877 114 A HA -0.184 4.137 4.320 0.002 0.000 0.216 114 A C 2.156 179.731 177.584 -0.014 0.000 1.186 114 A CA 2.067 54.101 52.037 -0.004 0.000 0.620 114 A CB -0.520 18.473 19.000 -0.011 0.000 0.822 114 A HN 0.560 nan 8.150 nan 0.000 0.443 115 K N -0.915 119.456 120.400 -0.048 0.000 2.063 115 K HA -0.278 4.043 4.320 0.002 0.000 0.208 115 K C 2.291 178.858 176.600 -0.054 0.000 1.048 115 K CA 1.906 58.164 56.287 -0.048 0.000 0.928 115 K CB -0.150 32.295 32.500 -0.092 0.000 0.713 115 K HN 0.426 nan 8.250 nan 0.000 0.442 116 Q N 0.140 119.875 119.800 -0.107 0.000 2.124 116 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 116 Q C 1.833 177.684 176.000 -0.249 0.000 0.977 116 Q CA 2.168 57.824 55.803 -0.244 0.000 0.850 116 Q CB -0.724 27.910 28.738 -0.174 0.000 0.901 116 Q HN 0.452 nan 8.270 nan 0.000 0.429 117 G N -0.971 107.810 108.800 -0.032 0.000 2.422 117 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 117 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 117 G C 1.255 176.193 174.900 0.063 0.000 1.146 117 G CA 0.865 46.010 45.100 0.076 0.000 0.769 117 G HN 0.465 nan 8.290 nan 0.000 0.547 118 Y N 0.631 120.869 120.300 -0.103 0.000 2.163 118 Y HA -0.018 4.533 4.550 0.002 0.000 0.288 118 Y C 2.565 178.402 175.900 -0.106 0.000 1.136 118 Y CA 0.691 58.728 58.100 -0.104 0.000 1.147 118 Y CB -0.164 38.230 38.460 -0.110 0.000 0.987 118 Y HN 0.035 nan 8.280 nan 0.000 0.509 119 L N -0.664 120.483 121.223 -0.127 0.000 2.261 119 L HA -0.238 4.104 4.340 0.002 0.000 0.216 119 L C 1.687 178.433 176.870 -0.207 0.000 1.114 119 L CA 1.623 56.316 54.840 -0.244 0.000 0.777 119 L CB -1.698 40.145 42.059 -0.360 0.000 0.910 119 L HN 0.287 nan 8.230 nan 0.000 0.440 120 F N -0.833 119.062 119.950 -0.092 0.000 2.692 120 F HA 0.230 4.758 4.527 0.002 0.000 0.303 120 F C 1.658 177.383 175.800 -0.125 0.000 1.114 120 F CA 0.159 58.106 58.000 -0.088 0.000 1.361 120 F CB 0.071 39.038 39.000 -0.054 0.000 1.063 120 F HN 0.285 nan 8.300 nan 0.000 0.550 121 G N 1.278 110.042 108.800 -0.059 0.000 2.143 121 G HA2 -0.288 3.673 3.960 0.002 0.000 0.248 121 G HA3 -0.288 3.673 3.960 0.002 0.000 0.248 121 G C -0.061 174.763 174.900 -0.127 0.000 0.991 121 G CA -0.057 44.953 45.100 -0.150 0.000 0.689 121 G HN 0.305 nan 8.290 nan 0.000 0.522 122 L N -0.149 121.022 121.223 -0.088 0.000 2.304 122 L HA 0.727 5.068 4.340 0.002 0.000 0.268 122 L C 0.734 177.555 176.870 -0.082 0.000 1.010 122 L CA -1.051 53.754 54.840 -0.058 0.000 0.813 122 L CB 1.733 43.795 42.059 0.006 0.000 1.315 122 L HN 0.090 nan 8.230 nan 0.000 0.445 123 S N 0.062 115.656 115.700 -0.177 0.000 2.586 123 S HA 0.780 5.251 4.470 0.002 0.000 0.274 123 S C -0.329 174.038 174.600 -0.390 0.000 1.281 123 S CA -0.499 57.411 58.200 -0.483 0.000 1.035 123 S CB 1.598 64.253 63.200 -0.908 0.000 0.962 123 S HN 0.674 nan 8.310 nan 0.000 0.512 124 A N 1.070 123.634 122.820 -0.428 0.000 2.612 124 A HA 0.890 5.211 4.320 0.002 0.000 0.293 124 A C -1.412 176.190 177.584 0.030 0.000 1.075 124 A CA -0.545 51.424 52.037 -0.114 0.000 0.680 124 A CB 1.203 20.196 19.000 -0.011 0.000 1.279 124 A HN 1.229 nan 8.150 nan 0.000 0.411 125 A N -0.206 122.696 122.820 0.138 0.000 2.574 125 A HA 0.919 5.240 4.320 0.002 0.000 0.297 125 A C -0.424 177.213 177.584 0.089 0.000 1.062 125 A CA 0.111 52.214 52.037 0.110 0.000 0.686 125 A CB 1.203 20.305 19.000 0.171 0.000 1.285 125 A HN 2.535 nan 8.150 nan 0.000 0.403 126 A N 0.926 123.689 122.820 -0.094 0.000 2.317 126 A HA 0.852 5.173 4.320 0.002 0.000 0.327 126 A C -1.301 176.166 177.584 -0.195 0.000 1.178 126 A CA -0.309 51.718 52.037 -0.016 0.000 0.817 126 A CB 0.261 19.232 19.000 -0.049 0.000 1.189 126 A HN 0.822 nan 8.150 nan 0.000 0.489 127 F N 1.248 121.198 119.950 0.001 0.000 2.477 127 F HA 0.596 5.124 4.527 0.002 0.000 0.335 127 F C 0.519 176.331 175.800 0.020 0.000 1.130 127 F CA -0.113 57.897 58.000 0.017 0.000 0.948 127 F CB 2.430 41.445 39.000 0.025 0.000 1.154 127 F HN 0.454 nan 8.300 nan 0.000 0.439 128 S N 1.542 117.329 115.700 0.144 0.000 2.599 128 S HA 0.813 5.284 4.470 0.002 0.000 0.287 128 S C -1.201 173.459 174.600 0.099 0.000 1.105 128 S CA -0.806 57.457 58.200 0.105 0.000 0.899 128 S CB 2.486 65.708 63.200 0.036 0.000 1.100 128 S HN 0.249 nan 8.310 nan 0.000 0.482 129 V N 3.923 123.894 119.914 0.095 0.000 2.419 129 V HA 0.384 4.505 4.120 0.002 0.000 0.287 129 V C -2.439 173.667 176.094 0.021 0.000 1.017 129 V CA -1.913 60.422 62.300 0.059 0.000 0.844 129 V CB 1.706 33.577 31.823 0.080 0.000 1.011 129 V HN 0.673 nan 8.190 nan 0.000 0.429 130 P HA 0.116 nan 4.420 nan 0.000 0.271 130 P C -0.044 177.241 177.300 -0.025 0.000 1.233 130 P CA 0.004 63.093 63.100 -0.017 0.000 0.764 130 P CB 1.361 33.039 31.700 -0.036 0.000 0.825 131 L N 1.834 123.049 121.223 -0.013 0.000 2.672 131 L HA 0.212 4.553 4.340 0.002 0.000 0.236 131 L C 1.273 178.133 176.870 -0.016 0.000 1.092 131 L CA 0.350 55.177 54.840 -0.021 0.000 0.887 131 L CB -1.857 40.196 42.059 -0.011 0.000 1.168 131 L HN 0.324 nan 8.230 nan 0.000 0.502 132 N N 0.657 119.354 118.700 -0.005 0.000 2.537 132 N HA -0.279 4.462 4.740 0.002 0.000 0.242 132 N C 0.774 176.282 175.510 -0.003 0.000 1.219 132 N CA 1.491 54.541 53.050 -0.001 0.000 0.747 132 N CB -1.547 36.936 38.487 -0.007 0.000 1.127 132 N HN 0.734 nan 8.380 nan 0.000 0.565 133 G N -0.285 108.512 108.800 -0.004 0.000 4.371 133 G HA2 -0.031 3.930 3.960 0.002 0.000 0.160 133 G HA3 -0.031 3.930 3.960 0.002 0.000 0.160 133 G C -0.044 174.853 174.900 -0.005 0.000 1.271 133 G CA 0.307 45.404 45.100 -0.005 0.000 0.982 133 G HN 0.640 nan 8.290 nan 0.000 0.318 134 E N 0.036 120.228 120.200 -0.014 0.000 3.466 134 E HA 0.705 5.056 4.350 0.002 0.000 0.265 134 E C -0.755 175.835 176.600 -0.018 0.000 1.291 134 E CA -0.716 55.674 56.400 -0.016 0.000 1.226 134 E CB 1.524 31.208 29.700 -0.026 0.000 1.404 134 E HN 0.182 nan 8.360 nan 0.000 0.697 135 V N 1.564 121.461 119.914 -0.028 0.000 2.715 135 V HA 0.388 4.509 4.120 0.002 0.000 0.310 135 V C -2.171 173.856 176.094 -0.111 0.000 1.054 135 V CA -1.832 60.445 62.300 -0.037 0.000 0.928 135 V CB 1.595 33.418 31.823 -0.001 0.000 1.007 135 V HN 0.723 nan 8.190 nan 0.000 0.437 136 P HA 0.203 nan 4.420 nan 0.000 0.275 136 P C -1.271 175.706 177.300 -0.538 0.000 1.228 136 P CA -0.124 62.716 63.100 -0.433 0.000 0.786 136 P CB 0.966 32.260 31.700 -0.677 0.000 0.927 137 D N 1.459 121.611 120.400 -0.412 0.000 2.485 137 D HA 0.179 4.820 4.640 0.002 0.000 0.229 137 D C 0.263 176.427 176.300 -0.227 0.000 1.101 137 D CA -0.609 53.248 54.000 -0.239 0.000 0.906 137 D CB -0.385 40.360 40.800 -0.091 0.000 1.019 137 D HN 0.041 nan 8.370 nan 0.000 0.516 138 F N 2.326 122.319 119.950 0.072 0.000 2.546 138 F HA 0.041 4.569 4.527 0.002 0.000 0.298 138 F C 2.359 178.208 175.800 0.082 0.000 1.120 138 F CA 0.692 58.741 58.000 0.082 0.000 1.456 138 F CB -0.465 38.587 39.000 0.086 0.000 1.088 138 F HN 0.510 nan 8.300 nan 0.000 0.572 139 A N 0.230 123.165 122.820 0.191 0.000 1.855 139 A HA 0.024 4.345 4.320 0.002 0.000 0.215 139 A C 2.479 180.130 177.584 0.112 0.000 1.191 139 A CA 1.532 53.652 52.037 0.138 0.000 0.613 139 A CB -1.394 17.664 19.000 0.096 0.000 0.829 139 A HN 0.341 nan 8.150 nan 0.000 0.442 140 G N -1.559 107.294 108.800 0.088 0.000 3.026 140 G HA2 0.268 4.229 3.960 0.002 0.000 0.208 140 G HA3 0.268 4.229 3.960 0.002 0.000 0.208 140 G C 0.941 175.926 174.900 0.141 0.000 1.169 140 G CA 0.564 45.718 45.100 0.089 0.000 0.788 140 G HN 0.356 nan 8.290 nan 0.000 0.533 141 L N -0.500 120.822 121.223 0.166 0.000 2.638 141 L HA 0.447 4.788 4.340 0.002 0.000 0.232 141 L C 2.387 179.419 176.870 0.269 0.000 1.099 141 L CA 0.277 55.263 54.840 0.242 0.000 0.883 141 L CB -0.105 42.070 42.059 0.193 0.000 1.136 141 L HN 0.183 nan 8.230 nan 0.000 0.492 142 R N 0.405 121.027 120.500 0.203 0.000 2.091 142 R HA -0.136 4.205 4.340 0.002 0.000 0.238 142 R C -0.647 175.725 176.300 0.120 0.000 1.136 142 R CA 1.972 58.169 56.100 0.163 0.000 0.959 142 R CB -1.095 29.280 30.300 0.124 0.000 0.856 142 R HN 0.238 nan 8.270 nan 0.000 0.437 143 P HA -0.170 nan 4.420 nan 0.000 0.215 143 P C 0.307 177.553 177.300 -0.090 0.000 1.153 143 P CA 1.449 64.497 63.100 -0.087 0.000 0.853 143 P CB -0.188 31.381 31.700 -0.219 0.000 0.788 144 W N -0.986 120.366 121.300 0.086 0.000 2.388 144 W HA -0.022 4.639 4.660 0.002 0.000 0.294 144 W C 2.215 178.807 176.519 0.123 0.000 1.212 144 W CA 0.229 57.634 57.345 0.100 0.000 1.271 144 W CB -0.735 28.789 29.460 0.106 0.000 1.126 144 W HN -0.132 nan 8.180 nan 0.000 0.535 145 L N -0.230 121.203 121.223 0.350 0.000 2.017 145 L HA -0.259 4.082 4.340 0.002 0.000 0.208 145 L C 2.286 179.279 176.870 0.204 0.000 1.073 145 L CA 1.231 56.225 54.840 0.256 0.000 0.745 145 L CB -0.942 41.209 42.059 0.153 0.000 0.894 145 L HN 0.052 nan 8.230 nan 0.000 0.432 146 L N -0.991 120.347 121.223 0.193 0.000 2.017 146 L HA -0.215 4.126 4.340 0.002 0.000 0.208 146 L C 2.878 179.866 176.870 0.198 0.000 1.073 146 L CA 0.929 55.916 54.840 0.247 0.000 0.745 146 L CB -0.656 41.511 42.059 0.180 0.000 0.894 146 L HN 0.273 nan 8.230 nan 0.000 0.432 147 R N 0.222 120.788 120.500 0.110 0.000 2.073 147 R HA -0.134 4.207 4.340 0.002 0.000 0.234 147 R C 2.195 178.484 176.300 -0.018 0.000 1.134 147 R CA 2.184 58.303 56.100 0.032 0.000 0.952 147 R CB -0.880 29.412 30.300 -0.012 0.000 0.850 147 R HN 0.293 nan 8.270 nan 0.000 0.433 148 T N 2.020 116.633 114.554 0.099 0.000 2.652 148 T HA -0.119 4.232 4.350 0.002 0.000 0.267 148 T C 2.017 176.699 174.700 -0.030 0.000 1.039 148 T CA 1.547 63.672 62.100 0.042 0.000 1.153 148 T CB -0.258 68.808 68.868 0.330 0.000 0.863 148 T HN 0.173 nan 8.240 nan 0.000 0.428 149 L N 0.587 121.818 121.223 0.014 0.000 2.042 149 L HA -0.151 4.190 4.340 0.002 0.000 0.210 149 L C 2.787 179.434 176.870 -0.372 0.000 1.076 149 L CA 1.563 56.280 54.840 -0.205 0.000 0.749 149 L CB -0.481 41.284 42.059 -0.490 0.000 0.893 149 L HN 0.357 nan 8.230 nan 0.000 0.432 150 E N -0.552 119.510 120.200 -0.230 0.000 2.085 150 E HA -0.217 4.134 4.350 0.002 0.000 0.194 150 E C 1.960 178.498 176.600 -0.104 0.000 0.994 150 E CA 1.808 58.174 56.400 -0.056 0.000 0.801 150 E CB 0.116 29.900 29.700 0.141 0.000 0.743 150 E HN 0.412 nan 8.360 nan 0.000 0.453 151 T N 0.933 115.369 114.554 -0.197 0.000 2.821 151 T HA -0.070 4.281 4.350 0.002 0.000 0.267 151 T C 1.820 176.439 174.700 -0.135 0.000 1.046 151 T CA 0.792 62.749 62.100 -0.238 0.000 1.139 151 T CB -0.078 68.406 68.868 -0.639 0.000 0.871 151 T HN 0.145 nan 8.240 nan 0.000 0.454 152 L N 0.490 121.607 121.223 -0.177 0.000 2.093 152 L HA 0.065 4.406 4.340 0.002 0.000 0.208 152 L C 2.111 178.760 176.870 -0.368 0.000 1.085 152 L CA 0.938 55.625 54.840 -0.255 0.000 0.755 152 L CB -0.496 41.443 42.059 -0.200 0.000 0.904 152 L HN 0.246 nan 8.230 nan 0.000 0.435 153 L N -0.501 120.621 121.223 -0.168 0.000 2.622 153 L HA -0.088 4.254 4.340 0.002 0.000 0.233 153 L C 2.146 179.017 176.870 0.002 0.000 1.156 153 L CA 0.514 55.334 54.840 -0.032 0.000 0.866 153 L CB -0.326 41.716 42.059 -0.029 0.000 0.980 153 L HN 0.206 nan 8.230 nan 0.000 0.448 154 R N -0.884 119.590 120.500 -0.042 0.000 2.290 154 R HA 0.213 4.554 4.340 0.002 0.000 0.197 154 R C 0.494 176.784 176.300 -0.017 0.000 0.913 154 R CA -0.177 55.922 56.100 -0.002 0.000 1.040 154 R CB 0.299 30.604 30.300 0.008 0.000 0.992 154 R HN 0.222 nan 8.270 nan 0.000 0.500 155 L N 2.122 123.289 121.223 -0.092 0.000 2.476 155 L HA 0.042 4.383 4.340 0.002 0.000 0.264 155 L C 0.611 177.509 176.870 0.047 0.000 1.224 155 L CA -0.136 54.644 54.840 -0.099 0.000 0.821 155 L CB 0.342 42.212 42.059 -0.316 0.000 1.101 155 L HN 0.225 nan 8.230 nan 0.000 0.488 156 E N 1.742 121.981 120.200 0.065 0.000 2.289 156 E HA 0.237 4.588 4.350 0.002 0.000 0.278 156 E C -0.947 175.781 176.600 0.214 0.000 1.032 156 E CA -0.934 55.532 56.400 0.110 0.000 0.854 156 E CB 0.731 30.468 29.700 0.061 0.000 1.046 156 E HN 0.285 nan 8.360 nan 0.000 0.409 157 R N 3.421 124.048 120.500 0.211 0.000 2.539 157 R HA 0.347 4.688 4.340 0.002 0.000 0.275 157 R C -1.804 174.574 176.300 0.130 0.000 1.077 157 R CA -2.033 54.195 56.100 0.212 0.000 1.097 157 R CB -0.527 29.857 30.300 0.140 0.000 1.018 157 R HN 0.649 nan 8.270 nan 0.000 0.483 158 P HA 0.451 nan 4.420 nan 0.000 0.287 158 P C -1.064 176.418 177.300 0.304 0.000 1.270 158 P CA -0.514 62.655 63.100 0.115 0.000 0.844 158 P CB 0.925 32.628 31.700 0.004 0.000 1.068 159 F N 0.156 120.251 119.950 0.242 0.000 2.631 159 F HA 0.770 5.298 4.527 0.002 0.000 0.328 159 F C -1.401 174.375 175.800 -0.039 0.000 1.067 159 F CA -1.543 56.518 58.000 0.102 0.000 0.969 159 F CB 1.271 40.301 39.000 0.051 0.000 1.332 159 F HN 0.134 nan 8.300 nan 0.000 0.490 160 L N 2.638 123.852 121.223 -0.015 0.000 2.504 160 L HA 0.721 5.062 4.340 0.002 0.000 0.265 160 L C -1.851 175.018 176.870 -0.002 0.000 0.975 160 L CA -0.496 54.218 54.840 -0.211 0.000 0.864 160 L CB 1.480 43.088 42.059 -0.752 0.000 1.212 160 L HN 0.620 nan 8.230 nan 0.000 0.416 161 V N 3.727 123.718 119.914 0.128 0.000 2.680 161 V HA 0.570 4.691 4.120 0.002 0.000 0.309 161 V C -0.485 175.576 176.094 -0.056 0.000 1.052 161 V CA -0.729 61.619 62.300 0.080 0.000 0.908 161 V CB 2.113 34.039 31.823 0.172 0.000 1.001 161 V HN 0.766 nan 8.190 nan 0.000 0.431 162 N N 2.723 121.374 118.700 -0.081 0.000 2.424 162 N HA 0.561 5.302 4.740 0.002 0.000 0.271 162 N C -1.123 174.273 175.510 -0.189 0.000 0.985 162 N CA -0.178 52.788 53.050 -0.140 0.000 0.921 162 N CB 1.601 40.028 38.487 -0.100 0.000 1.149 162 N HN 0.433 nan 8.380 nan 0.000 0.492 163 V N 3.423 123.151 119.914 -0.310 0.000 2.459 163 V HA 0.486 4.607 4.120 0.002 0.000 0.295 163 V C -0.509 175.480 176.094 -0.176 0.000 1.029 163 V CA -0.859 61.253 62.300 -0.314 0.000 0.874 163 V CB 1.480 32.954 31.823 -0.582 0.000 0.985 163 V HN 0.679 nan 8.190 nan 0.000 0.438 164 N N 3.706 122.329 118.700 -0.129 0.000 2.448 164 N HA 0.683 5.424 4.740 0.002 0.000 0.279 164 N C -1.439 174.024 175.510 -0.078 0.000 1.025 164 N CA -0.423 52.582 53.050 -0.074 0.000 0.898 164 N CB 1.757 40.197 38.487 -0.079 0.000 1.303 164 N HN 0.494 nan 8.380 nan 0.000 0.495 165 L N 3.912 125.122 121.223 -0.022 0.000 2.280 165 L HA 0.556 4.897 4.340 0.002 0.000 0.287 165 L C -2.007 174.815 176.870 -0.080 0.000 1.023 165 L CA -1.716 53.094 54.840 -0.050 0.000 0.819 165 L CB 0.987 43.076 42.059 0.050 0.000 1.212 165 L HN 0.378 nan 8.230 nan 0.000 0.420 166 P HA 0.098 nan 4.420 nan 0.000 0.272 166 P C 0.997 178.223 177.300 -0.123 0.000 1.230 166 P CA -0.373 62.640 63.100 -0.145 0.000 0.788 166 P CB 1.186 32.765 31.700 -0.203 0.000 0.949 167 L N 0.684 121.845 121.223 -0.103 0.000 1.997 167 L HA -0.187 4.154 4.340 0.002 0.000 0.216 167 L C 1.295 178.126 176.870 -0.066 0.000 1.074 167 L CA 1.953 56.739 54.840 -0.089 0.000 0.763 167 L CB -0.609 41.399 42.059 -0.086 0.000 0.890 167 L HN 0.367 nan 8.230 nan 0.000 0.434 168 R N -0.626 119.831 120.500 -0.073 0.000 2.790 168 R HA 0.281 4.623 4.340 0.002 0.000 0.274 168 R C -2.434 173.815 176.300 -0.085 0.000 1.334 168 R CA -1.718 54.364 56.100 -0.029 0.000 1.543 168 R CB 0.118 30.410 30.300 -0.014 0.000 1.154 168 R HN 0.005 nan 8.270 nan 0.000 0.601 169 P HA 0.012 nan 4.420 nan 0.000 0.268 169 P C -0.415 176.711 177.300 -0.289 0.000 1.205 169 P CA -0.164 62.611 63.100 -0.540 0.000 0.771 169 P CB 0.666 31.597 31.700 -1.282 0.000 0.858 170 K N 1.618 121.910 120.400 -0.180 0.000 3.165 170 K HA 0.614 4.935 4.320 0.002 0.000 0.206 170 K C -0.196 176.538 176.600 0.224 0.000 1.123 170 K CA -0.760 55.641 56.287 0.190 0.000 0.978 170 K CB 0.075 32.687 32.500 0.185 0.000 0.749 170 K HN 0.594 nan 8.250 nan 0.000 0.454 171 G N 0.984 109.691 108.800 -0.154 0.000 2.329 171 G HA2 0.148 4.109 3.960 0.002 0.000 0.308 171 G HA3 0.148 4.109 3.960 0.002 0.000 0.308 171 G C -2.116 172.618 174.900 -0.277 0.000 1.587 171 G CA -1.105 43.938 45.100 -0.094 0.000 0.978 171 G HN 0.185 nan 8.290 nan 0.000 0.685 172 F N 0.899 120.730 119.950 -0.198 0.000 2.470 172 F HA 0.936 5.464 4.527 0.002 0.000 0.329 172 F C -0.603 175.042 175.800 -0.258 0.000 1.072 172 F CA -1.261 56.615 58.000 -0.206 0.000 0.989 172 F CB 1.867 40.825 39.000 -0.070 0.000 1.193 172 F HN 0.629 nan 8.300 nan 0.000 0.481 173 L N 4.521 125.064 121.223 -1.132 0.000 2.592 173 L HA 0.354 4.695 4.340 0.002 0.000 0.258 173 L C -2.014 174.362 176.870 -0.824 0.000 0.926 173 L CA -0.421 54.031 54.840 -0.646 0.000 0.885 173 L CB 1.469 43.376 42.059 -0.253 0.000 1.380 173 L HN 0.686 nan 8.230 nan 0.000 0.415 174 W N 3.218 124.372 121.300 -0.243 0.000 2.272 174 W HA 0.602 5.263 4.660 0.002 0.000 0.318 174 W C 0.495 176.957 176.519 -0.095 0.000 1.255 174 W CA 0.248 57.504 57.345 -0.147 0.000 1.200 174 W CB 1.616 31.071 29.460 -0.008 0.000 1.170 174 W HN 0.624 nan 8.180 nan 0.000 0.549 175 T N 0.321 114.967 114.554 0.154 0.000 2.887 175 T HA 0.745 5.097 4.350 0.002 0.000 0.292 175 T C -0.593 174.161 174.700 0.090 0.000 1.087 175 T CA -1.409 60.754 62.100 0.104 0.000 1.009 175 T CB 1.905 70.808 68.868 0.059 0.000 1.203 175 T HN 0.559 nan 8.240 nan 0.000 0.518 176 R N 0.569 121.107 120.500 0.063 0.000 2.787 176 R HA 0.553 4.894 4.340 0.002 0.000 0.271 176 R C -0.278 176.045 176.300 0.039 0.000 0.993 176 R CA -1.024 55.099 56.100 0.039 0.000 0.993 176 R CB 1.299 31.612 30.300 0.021 0.000 1.155 176 R HN 0.787 nan 8.270 nan 0.000 0.486 177 Q N 1.737 121.556 119.800 0.031 0.000 2.330 177 Q HA 0.014 4.355 4.340 0.002 0.000 0.279 177 Q C -0.589 175.444 176.000 0.056 0.000 1.024 177 Q CA 0.140 55.967 55.803 0.040 0.000 0.900 177 Q CB 0.980 29.741 28.738 0.039 0.000 1.221 177 Q HN 0.657 nan 8.270 nan 0.000 0.396 178 S N 2.940 118.682 115.700 0.071 0.000 2.531 178 S HA 0.187 4.658 4.470 0.002 0.000 0.279 178 S C -0.684 173.980 174.600 0.107 0.000 1.305 178 S CA -0.551 57.700 58.200 0.085 0.000 1.058 178 S CB 0.852 64.112 63.200 0.101 0.000 0.899 178 S HN 0.513 nan 8.310 nan 0.000 0.493 179 V N 7.589 127.559 119.914 0.092 0.000 2.383 179 V HA 0.512 4.633 4.120 0.002 0.000 0.264 179 V C -0.498 175.650 176.094 0.090 0.000 1.001 179 V CA -0.564 61.800 62.300 0.107 0.000 0.828 179 V CB 0.305 32.178 31.823 0.084 0.000 1.069 179 V HN 0.974 nan 8.190 nan 0.000 0.451 180 R N 3.570 124.143 120.500 0.122 0.000 2.643 180 R HA 0.856 5.197 4.340 0.002 0.000 0.272 180 R C 0.064 176.424 176.300 0.100 0.000 0.995 180 R CA -0.119 56.015 56.100 0.057 0.000 1.032 180 R CB 2.002 32.281 30.300 -0.035 0.000 1.126 180 R HN 0.702 nan 8.270 nan 0.000 0.505 181 A N 1.648 124.480 122.820 0.021 0.000 2.302 181 A HA 0.473 4.794 4.320 0.002 0.000 0.285 181 A C -1.153 176.436 177.584 0.008 0.000 1.105 181 A CA -0.164 51.909 52.037 0.059 0.000 0.816 181 A CB 0.387 19.394 19.000 0.011 0.000 1.067 181 A HN 0.652 nan 8.150 nan 0.000 0.489 182 Y N -0.533 119.726 120.300 -0.069 0.000 2.598 182 Y HA 0.485 5.037 4.550 0.002 0.000 0.340 182 Y C 0.389 176.256 175.900 -0.054 0.000 1.038 182 Y CA -0.556 57.502 58.100 -0.070 0.000 1.100 182 Y CB 1.975 40.366 38.460 -0.114 0.000 1.281 182 Y HN 0.802 nan 8.280 nan 0.000 0.488 183 E N 0.312 120.579 120.200 0.112 0.000 2.199 183 E HA 0.588 4.939 4.350 0.002 0.000 0.269 183 E C -0.625 176.022 176.600 0.078 0.000 0.899 183 E CA -1.195 55.242 56.400 0.061 0.000 0.772 183 E CB 1.739 31.454 29.700 0.026 0.000 1.155 183 E HN 0.745 nan 8.360 nan 0.000 0.408 184 G N 1.991 110.818 108.800 0.046 0.000 2.354 184 G HA2 0.390 4.351 3.960 0.002 0.000 0.266 184 G HA3 0.390 4.351 3.960 0.002 0.000 0.266 184 G C -0.578 174.369 174.900 0.078 0.000 1.242 184 G CA -0.475 44.649 45.100 0.040 0.000 0.923 184 G HN 0.357 nan 8.290 nan 0.000 0.476 185 V N 3.681 123.667 119.914 0.121 0.000 2.407 185 V HA 0.391 4.512 4.120 0.002 0.000 0.291 185 V C -0.297 175.945 176.094 0.247 0.000 1.018 185 V CA -0.594 61.797 62.300 0.153 0.000 0.842 185 V CB 1.618 33.521 31.823 0.134 0.000 0.996 185 V HN 0.540 nan 8.190 nan 0.000 0.426 186 V N 6.555 126.620 119.914 0.253 0.000 2.588 186 V HA 0.576 4.697 4.120 0.002 0.000 0.304 186 V C -0.436 175.830 176.094 0.286 0.000 1.042 186 V CA -0.468 62.038 62.300 0.343 0.000 0.877 186 V CB 2.172 34.213 31.823 0.362 0.000 0.996 186 V HN 0.704 nan 8.190 nan 0.000 0.425 187 I N 6.204 126.968 120.570 0.322 0.000 2.439 187 I HA 0.406 4.578 4.170 0.002 0.000 0.285 187 I C -2.579 173.739 176.117 0.336 0.000 1.021 187 I CA -1.994 59.484 61.300 0.296 0.000 1.091 187 I CB 2.612 40.763 38.000 0.251 0.000 1.242 187 I HN 0.419 nan 8.210 nan 0.000 0.439 188 P HA 0.257 nan 4.420 nan 0.000 0.269 188 P C -0.075 177.269 177.300 0.074 0.000 1.209 188 P CA -0.063 63.068 63.100 0.052 0.000 0.776 188 P CB 0.914 32.637 31.700 0.038 0.000 0.876 189 G N 0.872 109.619 108.800 -0.088 0.000 2.721 189 G HA2 0.610 4.571 3.960 0.002 0.000 0.296 189 G HA3 0.610 4.571 3.960 0.002 0.000 0.296 189 G C -1.783 172.619 174.900 -0.830 0.000 1.383 189 G CA -0.628 44.419 45.100 -0.088 0.000 0.788 189 G HN 0.426 nan 8.290 nan 0.000 0.500 190 E N 0.388 119.993 120.200 -0.992 0.000 2.321 190 E HA 0.277 4.628 4.350 0.002 0.000 0.278 190 E C -1.644 174.462 176.600 -0.823 0.000 0.902 190 E CA -0.917 54.848 56.400 -1.058 0.000 0.758 190 E CB 2.362 31.785 29.700 -0.463 0.000 1.213 190 E HN 0.640 nan 8.360 nan 0.000 0.426 191 D N 2.547 122.553 120.400 -0.658 0.000 2.390 191 D HA 0.022 4.663 4.640 0.002 0.000 0.249 191 D C -1.570 174.686 176.300 -0.074 0.000 1.144 191 D CA -1.983 51.986 54.000 -0.052 0.000 0.880 191 D CB 0.484 41.328 40.800 0.073 0.000 1.182 191 D HN 0.124 nan 8.370 nan 0.000 0.451 192 P HA -0.197 nan 4.420 nan 0.000 0.235 192 P C 0.785 178.072 177.300 -0.021 0.000 1.166 192 P CA 0.811 63.906 63.100 -0.008 0.000 0.760 192 P CB 0.105 31.820 31.700 0.025 0.000 0.815 193 M N -1.792 117.790 119.600 -0.030 0.000 2.371 193 M HA 0.209 4.690 4.480 0.002 0.000 0.246 193 M C 1.033 177.301 176.300 -0.052 0.000 1.103 193 M CA 0.788 56.070 55.300 -0.029 0.000 1.010 193 M CB 0.208 32.799 32.600 -0.015 0.000 1.457 193 M HN 0.137 nan 8.290 nan 0.000 0.486 194 G N 1.122 109.872 108.800 -0.085 0.000 2.953 194 G HA2 -0.194 3.767 3.960 0.002 0.000 0.201 194 G HA3 -0.194 3.767 3.960 0.002 0.000 0.201 194 G C 0.159 174.970 174.900 -0.149 0.000 1.501 194 G CA -0.513 44.526 45.100 -0.100 0.000 1.094 194 G HN 0.400 nan 8.290 nan 0.000 0.555 195 R N 2.722 123.138 120.500 -0.141 0.000 2.756 195 R HA 0.357 4.698 4.340 0.002 0.000 0.264 195 R C -2.045 174.060 176.300 -0.326 0.000 1.026 195 R CA 0.052 56.050 56.100 -0.171 0.000 1.121 195 R CB 0.327 30.564 30.300 -0.104 0.000 0.999 195 R HN 0.319 nan 8.270 nan 0.000 0.449 196 P HA 0.227 nan 4.420 nan 0.000 0.290 196 P C -1.281 175.730 177.300 -0.482 0.000 1.275 196 P CA -0.220 62.575 63.100 -0.507 0.000 0.841 196 P CB 0.880 32.365 31.700 -0.359 0.000 1.042 197 F N -0.077 119.545 119.950 -0.547 0.000 2.726 197 F HA 0.732 5.260 4.527 0.002 0.000 0.324 197 F C -1.490 173.744 175.800 -0.943 0.000 1.140 197 F CA -1.479 56.161 58.000 -0.600 0.000 0.964 197 F CB 1.310 40.057 39.000 -0.421 0.000 1.399 197 F HN 0.125 nan 8.300 nan 0.000 0.491 198 Y N -0.375 119.871 120.300 -0.090 0.000 2.442 198 Y HA 0.384 4.935 4.550 0.002 0.000 0.344 198 Y C -1.511 173.998 175.900 -0.651 0.000 0.976 198 Y CA -1.207 56.724 58.100 -0.281 0.000 1.040 198 Y CB 1.720 39.986 38.460 -0.323 0.000 1.228 198 Y HN 0.563 nan 8.280 nan 0.000 0.451 199 W N 3.282 124.497 121.300 -0.141 0.000 2.351 199 W HA 0.541 5.202 4.660 0.002 0.000 0.311 199 W C -1.048 175.402 176.519 -0.116 0.000 1.168 199 W CA -0.431 56.806 57.345 -0.180 0.000 1.200 199 W CB 0.682 30.117 29.460 -0.041 0.000 1.221 199 W HN 0.353 nan 8.180 nan 0.000 0.519 200 F N 2.992 123.122 119.950 0.299 0.000 2.411 200 F HA 0.542 5.070 4.527 0.002 0.000 0.352 200 F C 0.600 176.510 175.800 0.184 0.000 1.123 200 F CA -1.058 57.055 58.000 0.188 0.000 1.044 200 F CB 1.297 40.359 39.000 0.104 0.000 1.135 200 F HN 0.424 nan 8.300 nan 0.000 0.461 201 A N 5.480 128.510 122.820 0.351 0.000 3.317 201 A HA 0.402 4.723 4.320 0.002 0.000 0.307 201 A C -2.781 174.914 177.584 0.186 0.000 1.003 201 A CA -1.351 50.822 52.037 0.227 0.000 0.882 201 A CB -0.245 18.855 19.000 0.167 0.000 1.136 201 A HN 0.345 nan 8.150 nan 0.000 0.488 202 P HA 0.374 nan 4.420 nan 0.000 0.271 202 P C -0.622 176.854 177.300 0.292 0.000 1.216 202 P CA 0.123 63.333 63.100 0.182 0.000 0.771 202 P CB 0.842 32.580 31.700 0.063 0.000 0.864 203 R N 2.902 123.560 120.500 0.263 0.000 2.621 203 R HA 0.628 4.969 4.340 0.002 0.000 0.284 203 R C -2.807 173.328 176.300 -0.274 0.000 0.998 203 R CA -2.463 53.692 56.100 0.092 0.000 0.895 203 R CB 1.190 31.508 30.300 0.030 0.000 1.195 203 R HN 0.215 nan 8.270 nan 0.000 0.450 204 P HA -0.026 nan 4.420 nan 0.000 0.267 204 P C 0.303 177.373 177.300 -0.384 0.000 1.200 204 P CA -0.174 62.367 63.100 -0.931 0.000 0.772 204 P CB 0.950 32.221 31.700 -0.715 0.000 0.855 205 L N 0.071 121.120 121.223 -0.291 0.000 2.313 205 L HA 0.024 4.365 4.340 0.002 0.000 0.214 205 L C 1.262 178.068 176.870 -0.108 0.000 1.119 205 L CA 1.278 56.031 54.840 -0.145 0.000 0.809 205 L CB -0.415 41.586 42.059 -0.097 0.000 0.933 205 L HN 0.400 nan 8.230 nan 0.000 0.449 206 K N -0.779 119.549 120.400 -0.119 0.000 2.430 206 K HA 0.387 4.708 4.320 0.002 0.000 0.268 206 K C -0.639 175.923 176.600 -0.063 0.000 1.043 206 K CA -0.808 55.435 56.287 -0.072 0.000 0.899 206 K CB 1.047 33.516 32.500 -0.052 0.000 1.472 206 K HN -0.303 nan 8.250 nan 0.000 0.451 207 E N 0.752 120.936 120.200 -0.028 0.000 2.349 207 E HA 0.334 4.685 4.350 0.002 0.000 0.265 207 E C -0.369 176.243 176.600 0.021 0.000 1.064 207 E CA -0.387 56.014 56.400 0.002 0.000 0.886 207 E CB 0.877 30.593 29.700 0.026 0.000 1.036 207 E HN 0.607 nan 8.360 nan 0.000 0.413 208 A N 2.753 125.610 122.820 0.060 0.000 2.511 208 A HA 0.011 4.332 4.320 0.002 0.000 0.242 208 A C 0.356 177.991 177.584 0.084 0.000 1.069 208 A CA 0.061 52.151 52.037 0.089 0.000 0.763 208 A CB -0.081 19.006 19.000 0.145 0.000 1.001 208 A HN 0.512 nan 8.150 nan 0.000 0.498 209 E N 1.437 121.644 120.200 0.012 0.000 2.408 209 E HA 0.103 4.454 4.350 0.002 0.000 0.259 209 E C -0.279 176.166 176.600 -0.259 0.000 1.110 209 E CA -0.150 56.193 56.400 -0.094 0.000 0.929 209 E CB 0.563 30.211 29.700 -0.086 0.000 0.971 209 E HN 0.712 nan 8.360 nan 0.000 0.438 210 E N -0.027 119.834 120.200 -0.565 0.000 2.414 210 E HA 0.113 4.464 4.350 0.002 0.000 0.263 210 E C 0.718 176.846 176.600 -0.787 0.000 1.000 210 E CA 0.629 56.257 56.400 -1.287 0.000 0.914 210 E CB 0.528 29.580 29.700 -1.079 0.000 0.948 210 E HN 0.810 nan 8.360 nan 0.000 0.444 211 G N 2.630 110.947 108.800 -0.806 0.000 2.195 211 G HA2 -0.299 3.662 3.960 0.002 0.000 0.246 211 G HA3 -0.299 3.662 3.960 0.002 0.000 0.246 211 G C 0.482 175.414 174.900 0.054 0.000 0.984 211 G CA 0.390 45.379 45.100 -0.185 0.000 0.633 211 G HN 0.669 nan 8.290 nan 0.000 0.525 212 T N -0.794 113.820 114.554 0.099 0.000 2.899 212 T HA 0.504 4.855 4.350 0.002 0.000 0.284 212 T C 1.457 176.272 174.700 0.191 0.000 1.004 212 T CA 0.581 62.757 62.100 0.126 0.000 1.043 212 T CB 1.561 70.489 68.868 0.098 0.000 1.013 212 T HN 0.261 nan 8.240 nan 0.000 0.518 213 D N 1.205 121.667 120.400 0.103 0.000 2.123 213 D HA -0.193 4.449 4.640 0.002 0.000 0.196 213 D C 1.883 178.214 176.300 0.053 0.000 0.992 213 D CA 1.008 55.041 54.000 0.055 0.000 0.833 213 D CB -0.231 40.574 40.800 0.008 0.000 0.954 213 D HN 0.401 nan 8.370 nan 0.000 0.455 214 R N -0.172 120.375 120.500 0.079 0.000 2.082 214 R HA -0.149 4.192 4.340 0.002 0.000 0.234 214 R C 2.218 178.554 176.300 0.061 0.000 1.136 214 R CA 1.439 57.575 56.100 0.060 0.000 0.935 214 R CB -1.422 28.930 30.300 0.088 0.000 0.842 214 R HN 0.422 nan 8.270 nan 0.000 0.430 215 W N 1.462 122.735 121.300 -0.044 0.000 2.302 215 W HA -0.304 4.358 4.660 0.002 0.000 0.320 215 W C 2.326 178.794 176.519 -0.086 0.000 1.241 215 W CA 2.673 59.985 57.345 -0.055 0.000 1.264 215 W CB -0.599 28.844 29.460 -0.028 0.000 1.154 215 W HN 0.217 nan 8.180 nan 0.000 0.483 216 A N 0.288 123.103 122.820 -0.009 0.000 1.892 216 A HA -0.270 4.051 4.320 0.002 0.000 0.218 216 A C 2.166 179.496 177.584 -0.424 0.000 1.188 216 A CA 3.424 55.304 52.037 -0.261 0.000 0.631 216 A CB -1.727 17.307 19.000 0.056 0.000 0.822 216 A HN 0.747 nan 8.150 nan 0.000 0.447 217 V N -2.602 117.146 119.914 -0.276 0.000 2.515 217 V HA 0.020 4.141 4.120 0.002 0.000 0.250 217 V C 2.500 178.379 176.094 -0.360 0.000 1.058 217 V CA 1.779 63.908 62.300 -0.285 0.000 1.064 217 V CB -1.425 30.292 31.823 -0.176 0.000 0.675 217 V HN 0.558 nan 8.190 nan 0.000 0.461 218 A N -0.036 122.568 122.820 -0.361 0.000 1.933 218 A HA -0.171 4.150 4.320 0.002 0.000 0.218 218 A C 2.156 179.430 177.584 -0.518 0.000 1.175 218 A CA 1.777 53.602 52.037 -0.354 0.000 0.628 218 A CB -0.558 18.274 19.000 -0.279 0.000 0.814 218 A HN 0.602 nan 8.150 nan 0.000 0.444 219 Q N -1.400 117.904 119.800 -0.827 0.000 2.472 219 Q HA 0.118 4.459 4.340 0.002 0.000 0.208 219 Q C 1.275 176.578 176.000 -1.163 0.000 0.958 219 Q CA 0.881 56.023 55.803 -1.102 0.000 0.932 219 Q CB -0.265 27.461 28.738 -1.687 0.000 1.007 219 Q HN 1.075 nan 8.270 nan 0.000 0.508 220 G N 0.232 108.533 108.800 -0.832 0.000 2.141 220 G HA2 -0.221 3.740 3.960 0.002 0.000 0.231 220 G HA3 -0.221 3.740 3.960 0.002 0.000 0.231 220 G C -0.304 174.310 174.900 -0.477 0.000 0.984 220 G CA -0.168 44.587 45.100 -0.575 0.000 0.660 220 G HN 0.185 nan 8.290 nan 0.000 0.525 221 F N -0.189 119.542 119.950 -0.366 0.000 2.440 221 F HA 0.709 5.237 4.527 0.002 0.000 0.328 221 F C 0.869 176.413 175.800 -0.426 0.000 1.070 221 F CA -1.970 55.786 58.000 -0.408 0.000 1.011 221 F CB 1.160 39.947 39.000 -0.356 0.000 1.226 221 F HN -0.050 nan 8.300 nan 0.000 0.491 222 V N 1.359 121.100 119.914 -0.289 0.000 2.572 222 V HA 0.236 4.357 4.120 0.002 0.000 0.291 222 V C 0.193 176.042 176.094 -0.408 0.000 1.039 222 V CA -0.189 61.917 62.300 -0.324 0.000 1.055 222 V CB 1.103 32.773 31.823 -0.256 0.000 0.969 222 V HN 0.767 nan 8.190 nan 0.000 0.482 223 S N 4.109 119.615 115.700 -0.324 0.000 2.451 223 S HA 0.777 5.248 4.470 0.002 0.000 0.301 223 S C -0.292 174.093 174.600 -0.359 0.000 1.116 223 S CA -0.194 57.809 58.200 -0.328 0.000 1.093 223 S CB 1.139 64.240 63.200 -0.166 0.000 1.017 223 S HN 1.109 nan 8.310 nan 0.000 0.482 224 A N 4.294 126.848 122.820 -0.442 0.000 2.410 224 A HA 0.640 4.961 4.320 0.002 0.000 0.289 224 A C -0.317 177.277 177.584 0.016 0.000 1.200 224 A CA -0.632 51.231 52.037 -0.289 0.000 0.751 224 A CB 0.961 19.633 19.000 -0.547 0.000 1.161 224 A HN 0.693 nan 8.150 nan 0.000 0.459 225 T N 5.668 120.244 114.554 0.035 0.000 2.758 225 T HA 0.574 4.925 4.350 0.002 0.000 0.285 225 T C -2.785 171.966 174.700 0.084 0.000 0.981 225 T CA -1.184 60.967 62.100 0.084 0.000 0.965 225 T CB 1.441 70.317 68.868 0.013 0.000 0.927 225 T HN 0.516 nan 8.240 nan 0.000 0.448 226 P HA 0.312 nan 4.420 nan 0.000 0.281 226 P C -0.794 176.480 177.300 -0.043 0.000 1.252 226 P CA -0.419 62.695 63.100 0.022 0.000 0.778 226 P CB 0.860 32.542 31.700 -0.029 0.000 0.895 227 L N 4.113 125.277 121.223 -0.099 0.000 2.334 227 L HA 0.538 4.879 4.340 0.002 0.000 0.275 227 L C 1.349 178.111 176.870 -0.180 0.000 1.036 227 L CA -0.980 53.775 54.840 -0.141 0.000 0.807 227 L CB 1.317 43.274 42.059 -0.170 0.000 1.231 227 L HN 0.388 nan 8.230 nan 0.000 0.438 228 R N 1.674 122.086 120.500 -0.147 0.000 2.643 228 R HA 0.472 4.813 4.340 0.002 0.000 0.272 228 R C -0.234 175.980 176.300 -0.143 0.000 0.995 228 R CA -0.818 55.208 56.100 -0.124 0.000 1.032 228 R CB 1.193 31.442 30.300 -0.085 0.000 1.126 228 R HN 0.372 nan 8.270 nan 0.000 0.505 229 L N -0.011 121.159 121.223 -0.089 0.000 2.515 229 L HA 0.204 4.545 4.340 0.002 0.000 0.223 229 L C -0.118 176.698 176.870 -0.090 0.000 1.079 229 L CA 0.890 55.681 54.840 -0.082 0.000 0.857 229 L CB -0.036 42.035 42.059 0.020 0.000 1.050 229 L HN 0.739 nan 8.230 nan 0.000 0.476 230 D N -0.095 120.266 120.400 -0.064 0.000 2.339 230 D HA 0.141 4.782 4.640 0.002 0.000 0.241 230 D C 1.019 177.281 176.300 -0.063 0.000 1.183 230 D CA 0.202 54.172 54.000 -0.050 0.000 0.859 230 D CB 0.980 41.766 40.800 -0.022 0.000 1.067 230 D HN 0.063 nan 8.370 nan 0.000 0.484 231 L N 2.369 123.555 121.223 -0.062 0.000 2.554 231 L HA 0.047 4.389 4.340 0.002 0.000 0.226 231 L C 0.998 177.891 176.870 0.039 0.000 1.137 231 L CA 0.245 55.066 54.840 -0.031 0.000 0.863 231 L CB -0.238 41.810 42.059 -0.018 0.000 0.985 231 L HN 0.264 nan 8.230 nan 0.000 0.451 232 T N 0.459 115.026 114.554 0.022 0.000 2.934 232 T HA -0.076 4.275 4.350 0.002 0.000 0.306 232 T C 0.234 174.953 174.700 0.032 0.000 1.042 232 T CA 0.141 62.258 62.100 0.030 0.000 1.145 232 T CB 0.711 69.589 68.868 0.016 0.000 0.982 232 T HN 0.023 nan 8.240 nan 0.000 0.544 233 D N 2.445 122.867 120.400 0.037 0.000 2.500 233 D HA 0.106 4.747 4.640 0.002 0.000 0.219 233 D C 1.201 177.513 176.300 0.020 0.000 1.137 233 D CA -0.527 53.493 54.000 0.032 0.000 0.946 233 D CB 0.367 41.189 40.800 0.037 0.000 1.022 233 D HN 0.364 nan 8.370 nan 0.000 0.518 234 E N 0.987 121.196 120.200 0.015 0.000 2.130 234 E HA -0.207 4.144 4.350 0.002 0.000 0.196 234 E C 1.790 178.395 176.600 0.008 0.000 0.998 234 E CA 1.594 57.999 56.400 0.009 0.000 0.806 234 E CB -0.570 29.134 29.700 0.005 0.000 0.738 234 E HN 0.660 nan 8.360 nan 0.000 0.459 235 T N -1.122 113.437 114.554 0.008 0.000 3.025 235 T HA -0.077 4.274 4.350 0.002 0.000 0.270 235 T C 1.579 176.283 174.700 0.007 0.000 1.126 235 T CA 0.676 62.780 62.100 0.006 0.000 1.105 235 T CB 0.057 68.929 68.868 0.006 0.000 0.884 235 T HN -0.042 nan 8.240 nan 0.000 0.522 236 R N -0.152 120.354 120.500 0.009 0.000 2.397 236 R HA 0.423 4.764 4.340 0.002 0.000 0.241 236 R C 0.234 176.539 176.300 0.008 0.000 0.914 236 R CA -0.143 55.962 56.100 0.009 0.000 1.071 236 R CB 0.134 30.441 30.300 0.012 0.000 1.116 236 R HN 0.424 nan 8.270 nan 0.000 0.524 237 L N 2.158 123.385 121.223 0.008 0.000 2.305 237 L HA 0.207 4.548 4.340 0.002 0.000 0.281 237 L C 0.048 176.921 176.870 0.005 0.000 1.085 237 L CA 0.282 55.126 54.840 0.007 0.000 0.813 237 L CB 0.961 43.024 42.059 0.007 0.000 1.157 237 L HN -0.002 nan 8.230 nan 0.000 0.436 238 Q N 0.000 119.803 119.800 0.004 0.000 2.315 238 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 238 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 238 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481