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 2f21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADEEKLPPG WEKRMSADXG RVYYFNHITN ASQWERPSGX XXXXXXXXQG DATA SEQUENCE EPARVRCSHL LVKHSQSRRP SSWRQEKITR TKEEALELIN GYIQKIKSGE DATA SEQUENCE EDFESLASQF SDCSSAKARG DLGAFSRGQM QKPFEDASFA LRTGEMSGPV DATA SEQUENCE FTDSGIHIIL RTE 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 A N 1.815 124.626 122.820 -0.015 0.000 2.260 2 A HA 0.482 4.804 4.320 0.003 0.000 0.314 2 A C 0.627 178.206 177.584 -0.010 0.000 1.257 2 A CA 0.369 52.398 52.037 -0.012 0.000 0.871 2 A CB 0.360 19.354 19.000 -0.009 0.000 1.166 2 A HN 0.629 nan 8.150 nan 0.000 0.522 3 D N 0.796 121.190 120.400 -0.009 0.000 3.068 3 D HA -0.222 4.420 4.640 0.003 0.000 0.219 3 D C 0.138 176.434 176.300 -0.007 0.000 1.175 3 D CA 2.100 56.096 54.000 -0.007 0.000 0.942 3 D CB -0.495 40.303 40.800 -0.004 0.000 1.127 3 D HN 0.890 nan 8.370 nan 0.000 0.404 4 E N -0.493 119.701 120.200 -0.010 0.000 2.372 4 E HA 0.329 4.680 4.350 0.003 0.000 0.279 4 E C -0.650 175.939 176.600 -0.018 0.000 0.946 4 E CA -0.445 55.949 56.400 -0.009 0.000 0.769 4 E CB 1.134 30.832 29.700 -0.004 0.000 1.230 4 E HN 0.269 nan 8.360 nan 0.000 0.442 5 E N 3.335 123.523 120.200 -0.019 0.000 3.385 5 E HA 0.284 4.635 4.350 0.003 0.000 0.206 5 E C -0.694 175.887 176.600 -0.031 0.000 0.997 5 E CA -0.583 55.796 56.400 -0.035 0.000 1.278 5 E CB 0.476 30.151 29.700 -0.043 0.000 1.165 5 E HN 0.172 nan 8.360 nan 0.000 0.452 6 K N 1.318 121.710 120.400 -0.013 0.000 2.485 6 K HA 0.134 4.455 4.320 0.003 0.000 0.277 6 K C 0.218 176.814 176.600 -0.007 0.000 0.990 6 K CA -0.040 56.250 56.287 0.005 0.000 0.994 6 K CB 0.969 33.479 32.500 0.017 0.000 0.906 6 K HN 0.269 nan 8.250 nan 0.000 0.488 7 L N 4.217 125.452 121.223 0.020 0.000 2.461 7 L HA 0.126 4.467 4.340 0.003 0.000 0.272 7 L C -1.868 175.045 176.870 0.072 0.000 1.197 7 L CA -1.866 52.984 54.840 0.016 0.000 0.836 7 L CB -0.001 42.126 42.059 0.113 0.000 1.105 7 L HN 0.407 nan 8.230 nan 0.000 0.477 8 P HA 0.155 nan 4.420 nan 0.000 0.273 8 P C -2.512 174.939 177.300 0.252 0.000 1.250 8 P CA -1.176 62.027 63.100 0.173 0.000 0.793 8 P CB -0.214 31.600 31.700 0.190 0.000 1.011 9 P HA 0.004 nan 4.420 nan 0.000 0.260 9 P C 0.957 178.192 177.300 -0.110 0.000 1.172 9 P CA 1.796 64.919 63.100 0.039 0.000 0.760 9 P CB -0.257 31.456 31.700 0.022 0.000 0.773 10 G N 1.223 109.880 108.800 -0.238 0.000 2.253 10 G HA2 -0.235 3.727 3.960 0.003 0.000 0.251 10 G HA3 -0.235 3.727 3.960 0.003 0.000 0.251 10 G C -0.278 174.182 174.900 -0.733 0.000 0.998 10 G CA -0.594 44.026 45.100 -0.800 0.000 0.621 10 G HN 0.405 nan 8.290 nan 0.000 0.524 11 W N 1.355 122.516 121.300 -0.232 0.000 2.261 11 W HA 0.668 5.330 4.660 0.003 0.000 0.323 11 W C 0.645 177.178 176.519 0.024 0.000 1.243 11 W CA 0.030 57.313 57.345 -0.103 0.000 1.210 11 W CB 0.828 30.260 29.460 -0.046 0.000 1.149 11 W HN 0.287 nan 8.180 nan 0.000 0.562 12 E N 2.167 122.593 120.200 0.377 0.000 2.390 12 E HA 0.241 4.593 4.350 0.003 0.000 0.277 12 E C -1.466 175.263 176.600 0.215 0.000 0.939 12 E CA -0.999 55.568 56.400 0.278 0.000 0.769 12 E CB 1.594 31.438 29.700 0.240 0.000 1.251 12 E HN 0.357 nan 8.360 nan 0.000 0.450 13 K N 3.018 123.472 120.400 0.090 0.000 2.258 13 K HA 0.324 4.646 4.320 0.003 0.000 0.284 13 K C -0.571 175.888 176.600 -0.235 0.000 1.051 13 K CA -0.385 55.798 56.287 -0.172 0.000 0.923 13 K CB 0.716 33.165 32.500 -0.084 0.000 1.046 13 K HN 0.370 nan 8.250 nan 0.000 0.474 14 R N 2.717 122.930 120.500 -0.478 0.000 2.922 14 R HA 0.419 4.761 4.340 0.003 0.000 0.256 14 R C -1.048 175.101 176.300 -0.252 0.000 1.138 14 R CA -1.214 54.640 56.100 -0.410 0.000 0.995 14 R CB 1.262 31.174 30.300 -0.647 0.000 1.226 14 R HN 0.584 nan 8.270 nan 0.000 0.481 15 M N 0.868 120.474 119.600 0.010 0.000 2.243 15 M HA 0.251 4.733 4.480 0.003 0.000 0.324 15 M C -0.369 176.136 176.300 0.341 0.000 1.031 15 M CA -0.315 55.089 55.300 0.174 0.000 0.949 15 M CB 1.502 34.156 32.600 0.090 0.000 1.615 15 M HN 0.627 nan 8.290 nan 0.000 0.430 16 S N 3.798 119.738 115.700 0.400 0.000 2.600 16 S HA 0.561 5.033 4.470 0.003 0.000 0.265 16 S C 1.159 175.834 174.600 0.124 0.000 1.325 16 S CA -0.136 58.178 58.200 0.190 0.000 1.002 16 S CB 0.783 64.120 63.200 0.229 0.000 0.921 16 S HN 0.960 nan 8.310 nan 0.000 0.554 17 A N 1.121 123.970 122.820 0.048 0.000 2.019 17 A HA 0.019 4.341 4.320 0.003 0.000 0.219 17 A C 0.880 178.498 177.584 0.057 0.000 1.164 17 A CA 1.503 53.564 52.037 0.039 0.000 0.644 17 A CB -1.232 17.771 19.000 0.006 0.000 0.805 17 A HN 1.008 nan 8.150 nan 0.000 0.449 21 R N 0.795 121.395 120.500 0.167 0.000 2.670 21 R HA 0.679 5.021 4.340 0.003 0.000 0.289 21 R C -0.482 176.024 176.300 0.343 0.000 0.965 21 R CA -0.436 55.769 56.100 0.176 0.000 0.899 21 R CB 2.007 32.310 30.300 0.006 0.000 1.173 21 R HN -0.079 nan 8.270 nan 0.000 0.456 22 V N 4.921 124.971 119.914 0.228 0.000 2.740 22 V HA 0.141 4.263 4.120 0.003 0.000 0.303 22 V C -0.394 175.877 176.094 0.295 0.000 1.054 22 V CA 0.455 62.848 62.300 0.156 0.000 1.106 22 V CB 0.287 32.113 31.823 0.005 0.000 0.957 22 V HN 0.783 nan 8.190 nan 0.000 0.486 23 Y N 3.248 123.480 120.300 -0.113 0.000 2.728 23 Y HA 0.782 5.333 4.550 0.003 0.000 0.330 23 Y C -1.743 173.875 175.900 -0.471 0.000 1.234 23 Y CA -2.173 55.852 58.100 -0.125 0.000 1.070 23 Y CB 1.390 39.770 38.460 -0.133 0.000 1.300 23 Y HN 0.416 nan 8.280 nan 0.000 0.467 24 Y N 1.444 121.828 120.300 0.139 0.000 2.409 24 Y HA 0.598 5.150 4.550 0.003 0.000 0.343 24 Y C -1.238 174.925 175.900 0.438 0.000 0.973 24 Y CA -1.128 57.072 58.100 0.167 0.000 1.064 24 Y CB 1.995 40.552 38.460 0.162 0.000 1.207 24 Y HN 0.645 nan 8.280 nan 0.000 0.452 25 F N 3.676 123.778 119.950 0.253 0.000 2.540 25 F HA 0.480 5.009 4.527 0.003 0.000 0.317 25 F C -0.977 174.776 175.800 -0.079 0.000 1.104 25 F CA -1.044 57.033 58.000 0.129 0.000 0.913 25 F CB 1.346 40.347 39.000 0.001 0.000 1.170 25 F HN 0.484 nan 8.300 nan 0.000 0.450 26 N N 3.781 121.676 118.700 -1.340 0.000 2.444 26 N HA 0.098 4.840 4.740 0.003 0.000 0.262 26 N C 0.319 174.909 175.510 -1.534 0.000 0.974 26 N CA -0.239 51.881 53.050 -1.551 0.000 0.933 26 N CB 0.697 38.011 38.487 -1.956 0.000 1.137 26 N HN 0.895 nan 8.380 nan 0.000 0.498 27 H N 2.906 121.447 119.070 -0.880 0.000 2.556 27 H HA 0.198 4.756 4.556 0.003 0.000 0.268 27 H C 1.113 176.256 175.328 -0.308 0.000 0.996 27 H CA 0.591 56.343 56.048 -0.495 0.000 1.157 27 H CB 0.142 29.859 29.762 -0.076 0.000 1.355 27 H HN 0.523 nan 8.280 nan 0.000 0.597 28 I N 0.152 120.457 120.570 -0.441 0.000 3.039 28 I HA -0.045 4.127 4.170 0.003 0.000 0.270 28 I C 1.959 177.940 176.117 -0.227 0.000 1.150 28 I CA 1.142 62.309 61.300 -0.221 0.000 1.448 28 I CB 0.084 37.939 38.000 -0.242 0.000 1.197 28 I HN 0.450 nan 8.210 nan 0.000 0.450 29 T N -3.165 111.164 114.554 -0.375 0.000 3.044 29 T HA 0.121 4.473 4.350 0.003 0.000 0.250 29 T C 0.847 175.409 174.700 -0.229 0.000 1.081 29 T CA 0.035 61.966 62.100 -0.281 0.000 1.040 29 T CB -0.010 68.665 68.868 -0.321 0.000 0.962 29 T HN 0.228 nan 8.240 nan 0.000 0.506 30 N N 1.074 119.554 118.700 -0.366 0.000 2.800 30 N HA -0.121 4.621 4.740 0.003 0.000 0.250 30 N C 0.118 175.590 175.510 -0.063 0.000 1.078 30 N CA 0.846 53.784 53.050 -0.186 0.000 0.804 30 N CB -1.745 36.825 38.487 0.138 0.000 1.135 30 N HN 0.882 nan 8.380 nan 0.000 0.565 31 A N -0.099 122.555 122.820 -0.275 0.000 2.371 31 A HA 0.643 4.965 4.320 0.003 0.000 0.257 31 A C 0.406 178.060 177.584 0.117 0.000 1.089 31 A CA 0.194 52.198 52.037 -0.056 0.000 0.794 31 A CB 0.700 19.655 19.000 -0.074 0.000 1.029 31 A HN 0.139 nan 8.150 nan 0.000 0.488 32 S N 0.740 116.609 115.700 0.282 0.000 2.538 32 S HA 0.637 5.109 4.470 0.003 0.000 0.288 32 S C -0.813 173.941 174.600 0.258 0.000 1.108 32 S CA -0.660 57.785 58.200 0.407 0.000 0.971 32 S CB 1.499 64.868 63.200 0.283 0.000 1.041 32 S HN 0.827 nan 8.310 nan 0.000 0.483 33 Q N 0.749 120.751 119.800 0.337 0.000 2.435 33 Q HA 0.367 4.709 4.340 0.003 0.000 0.282 33 Q C -0.711 175.435 176.000 0.244 0.000 1.020 33 Q CA -1.030 54.874 55.803 0.170 0.000 0.820 33 Q CB 0.658 29.536 28.738 0.232 0.000 1.436 33 Q HN 0.662 nan 8.270 nan 0.000 0.395 34 W N 0.778 122.246 121.300 0.281 0.000 2.418 34 W HA 0.024 4.685 4.660 0.002 0.000 0.292 34 W C 0.111 176.813 176.519 0.305 0.000 1.213 34 W CA 0.149 57.660 57.345 0.277 0.000 1.283 34 W CB 0.468 30.025 29.460 0.161 0.000 1.119 34 W HN 0.596 nan 8.180 nan 0.000 0.542 35 E N 1.017 121.452 120.200 0.392 0.000 2.344 35 E HA 0.069 4.421 4.350 0.003 0.000 0.270 35 E C 0.115 176.643 176.600 -0.121 0.000 1.021 35 E CA -0.209 56.283 56.400 0.153 0.000 0.887 35 E CB 0.368 30.102 29.700 0.057 0.000 0.997 35 E HN -0.079 nan 8.360 nan 0.000 0.429 36 R N 5.103 125.392 120.500 -0.351 0.000 2.502 36 R HA -0.012 4.330 4.340 0.003 0.000 0.292 36 R C -1.333 174.518 176.300 -0.749 0.000 0.998 36 R CA -0.914 54.566 56.100 -1.034 0.000 1.056 36 R CB 0.466 30.373 30.300 -0.654 0.000 0.939 36 R HN 0.443 nan 8.270 nan 0.000 0.411 37 P HA -0.039 nan 4.420 nan 0.000 0.237 37 P C -0.655 176.290 177.300 -0.591 0.000 1.178 37 P CA 0.671 63.208 63.100 -0.938 0.000 0.766 37 P CB 0.370 30.940 31.700 -1.882 0.000 0.876 38 S N -2.773 112.651 115.700 -0.460 0.000 2.643 38 S HA 0.686 5.158 4.470 0.003 0.000 0.270 38 S C -0.199 174.273 174.600 -0.212 0.000 1.166 38 S CA -0.076 57.957 58.200 -0.278 0.000 0.815 38 S CB 1.567 64.633 63.200 -0.224 0.000 1.139 38 S HN 0.422 nan 8.310 nan 0.000 0.472 50 G N 2.031 110.840 108.800 0.015 0.000 2.580 50 G HA2 0.395 4.357 3.960 0.003 0.000 0.278 50 G HA3 0.395 4.357 3.960 0.003 0.000 0.278 50 G C -0.186 174.732 174.900 0.031 0.000 1.212 50 G CA -0.229 44.882 45.100 0.018 0.000 0.939 50 G HN 0.745 nan 8.290 nan 0.000 0.513 51 E N 0.065 120.291 120.200 0.043 0.000 2.376 51 E HA 0.368 4.720 4.350 0.003 0.000 0.254 51 E C -2.073 174.591 176.600 0.106 0.000 1.213 51 E CA -1.324 55.128 56.400 0.087 0.000 0.945 51 E CB 0.064 29.840 29.700 0.127 0.000 1.057 51 E HN 0.285 nan 8.360 nan 0.000 0.479 52 P HA 0.028 nan 4.420 nan 0.000 0.272 52 P C -0.282 177.145 177.300 0.210 0.000 1.230 52 P CA -0.174 62.999 63.100 0.123 0.000 0.788 52 P CB 1.193 32.918 31.700 0.043 0.000 0.949 53 A N 2.152 125.049 122.820 0.128 0.000 2.016 53 A HA -0.004 4.318 4.320 0.003 0.000 0.217 53 A C 1.227 178.940 177.584 0.215 0.000 1.162 53 A CA 0.989 53.100 52.037 0.123 0.000 0.662 53 A CB -0.258 18.775 19.000 0.055 0.000 0.812 53 A HN 0.643 nan 8.150 nan 0.000 0.450 54 R N -1.397 119.203 120.500 0.168 0.000 2.663 54 R HA 0.492 4.834 4.340 0.003 0.000 0.267 54 R C -1.885 174.280 176.300 -0.225 0.000 1.038 54 R CA -0.137 55.999 56.100 0.059 0.000 0.886 54 R CB 2.023 32.325 30.300 0.004 0.000 1.249 54 R HN 0.321 nan 8.270 nan 0.000 0.463 55 V N -0.432 119.129 119.914 -0.589 0.000 3.078 55 V HA 0.715 4.837 4.120 0.003 0.000 0.311 55 V C -1.196 174.471 176.094 -0.712 0.000 1.138 55 V CA -1.110 60.775 62.300 -0.693 0.000 1.007 55 V CB 1.998 33.232 31.823 -0.983 0.000 1.045 55 V HN 0.859 nan 8.190 nan 0.000 0.432 56 R N 0.957 121.203 120.500 -0.423 0.000 2.437 56 R HA 0.821 5.162 4.340 0.003 0.000 0.310 56 R C -1.534 174.677 176.300 -0.149 0.000 0.955 56 R CA -0.131 55.826 56.100 -0.238 0.000 0.851 56 R CB 1.506 31.735 30.300 -0.118 0.000 1.161 56 R HN 1.015 nan 8.270 nan 0.000 0.446 57 C N 1.739 121.065 119.300 0.044 0.000 2.994 57 C HA 0.650 5.112 4.460 0.003 0.000 0.304 57 C C -0.424 174.686 174.990 0.200 0.000 1.273 57 C CA -0.701 58.384 59.018 0.111 0.000 1.537 57 C CB 2.206 30.080 27.740 0.223 0.000 2.001 57 C HN 0.952 nan 8.230 nan 0.000 0.471 58 S N 1.120 116.913 115.700 0.155 0.000 2.607 58 S HA 0.924 5.395 4.470 0.003 0.000 0.303 58 S C -1.055 173.841 174.600 0.494 0.000 1.086 58 S CA -0.411 57.965 58.200 0.293 0.000 0.995 58 S CB 1.682 65.011 63.200 0.216 0.000 1.084 58 S HN 1.071 nan 8.310 nan 0.000 0.507 59 H N 0.162 119.525 119.070 0.488 0.000 3.017 59 H HA 0.638 5.195 4.556 0.003 0.000 0.346 59 H C -2.102 173.476 175.328 0.415 0.000 1.286 59 H CA -1.348 55.055 56.048 0.592 0.000 1.120 59 H CB 1.090 31.227 29.762 0.625 0.000 1.860 59 H HN 0.767 nan 8.280 nan 0.000 0.542 60 L N 2.795 124.082 121.223 0.107 0.000 2.343 60 L HA 0.432 4.774 4.340 0.003 0.000 0.278 60 L C -1.556 175.213 176.870 -0.169 0.000 0.996 60 L CA -1.088 53.616 54.840 -0.226 0.000 0.831 60 L CB 1.215 43.043 42.059 -0.383 0.000 1.232 60 L HN 0.541 nan 8.230 nan 0.000 0.413 61 L N 6.082 127.124 121.223 -0.302 0.000 2.307 61 L HA 0.627 4.968 4.340 0.003 0.000 0.284 61 L C -1.172 175.602 176.870 -0.160 0.000 1.023 61 L CA -0.187 54.495 54.840 -0.264 0.000 0.810 61 L CB 1.873 43.757 42.059 -0.292 0.000 1.231 61 L HN 0.350 nan 8.230 nan 0.000 0.423 62 V N 5.644 125.472 119.914 -0.144 0.000 2.376 62 V HA 0.440 4.561 4.120 0.003 0.000 0.287 62 V C 0.146 176.172 176.094 -0.114 0.000 1.015 62 V CA -0.816 61.443 62.300 -0.069 0.000 0.834 62 V CB 1.168 32.996 31.823 0.008 0.000 1.001 62 V HN 0.754 nan 8.190 nan 0.000 0.428 63 K N 3.190 123.512 120.400 -0.129 0.000 2.102 63 K HA 0.640 4.961 4.320 0.003 0.000 0.244 63 K C -0.474 176.058 176.600 -0.114 0.000 1.021 63 K CA -0.548 55.619 56.287 -0.201 0.000 0.913 63 K CB 0.894 33.285 32.500 -0.183 0.000 1.062 63 K HN 0.973 nan 8.250 nan 0.000 0.485 64 H N -3.450 115.591 119.070 -0.049 0.000 2.966 64 H HA 0.161 4.719 4.556 0.003 0.000 0.330 64 H C 0.484 175.801 175.328 -0.019 0.000 1.292 64 H CA -0.686 55.341 56.048 -0.034 0.000 1.127 64 H CB 0.761 30.508 29.762 -0.025 0.000 1.863 64 H HN 0.475 nan 8.280 nan 0.000 0.543 65 S N -0.753 115.058 115.700 0.184 0.000 2.440 65 S HA -0.206 4.266 4.470 0.003 0.000 0.238 65 S C 0.873 175.556 174.600 0.139 0.000 1.010 65 S CA 1.210 59.475 58.200 0.109 0.000 0.972 65 S CB -0.341 62.907 63.200 0.080 0.000 0.774 65 S HN 0.646 nan 8.310 nan 0.000 0.501 66 Q N 1.216 121.221 119.800 0.343 0.000 2.246 66 Q HA 0.401 4.743 4.340 0.003 0.000 0.202 66 Q C 0.052 176.121 176.000 0.115 0.000 0.883 66 Q CA -0.029 55.929 55.803 0.257 0.000 0.952 66 Q CB 0.230 29.151 28.738 0.304 0.000 1.078 66 Q HN 0.479 nan 8.270 nan 0.000 0.493 67 S N 1.272 116.878 115.700 -0.156 0.000 2.579 67 S HA 0.045 4.517 4.470 0.003 0.000 0.275 67 S C 1.520 176.074 174.600 -0.077 0.000 1.345 67 S CA -0.315 57.737 58.200 -0.246 0.000 1.031 67 S CB 0.895 63.891 63.200 -0.341 0.000 0.892 67 S HN 0.428 nan 8.310 nan 0.000 0.529 68 R N 2.004 122.476 120.500 -0.047 0.000 2.105 68 R HA -0.039 4.303 4.340 0.003 0.000 0.239 68 R C 0.056 176.344 176.300 -0.021 0.000 1.135 68 R CA 1.207 57.299 56.100 -0.014 0.000 0.967 68 R CB -0.137 30.162 30.300 -0.001 0.000 0.861 68 R HN 0.404 nan 8.270 nan 0.000 0.442 69 R N 1.642 122.120 120.500 -0.037 0.000 2.443 69 R HA 0.256 4.598 4.340 0.003 0.000 0.287 69 R C -2.370 173.901 176.300 -0.050 0.000 1.425 69 R CA -1.765 54.316 56.100 -0.031 0.000 1.300 69 R CB 1.830 32.118 30.300 -0.019 0.000 1.129 69 R HN 0.167 nan 8.270 nan 0.000 0.577 70 P HA -0.012 nan 4.420 nan 0.000 0.232 70 P C -0.652 176.619 177.300 -0.048 0.000 1.738 70 P CA 0.515 63.581 63.100 -0.057 0.000 0.948 70 P CB 0.325 32.004 31.700 -0.034 0.000 1.943 71 S N -0.001 115.668 115.700 -0.051 0.000 2.552 71 S HA 0.648 5.120 4.470 0.003 0.000 0.272 71 S C -1.123 173.448 174.600 -0.048 0.000 1.150 71 S CA -0.262 57.910 58.200 -0.046 0.000 0.849 71 S CB 1.409 64.595 63.200 -0.024 0.000 1.113 71 S HN 0.339 nan 8.310 nan 0.000 0.458 72 S N 2.817 118.476 115.700 -0.067 0.000 2.643 72 S HA 0.463 4.935 4.470 0.003 0.000 0.270 72 S C 0.717 175.274 174.600 -0.071 0.000 1.166 72 S CA -0.472 57.690 58.200 -0.063 0.000 0.815 72 S CB 0.146 63.243 63.200 -0.171 0.000 1.139 72 S HN 1.310 nan 8.310 nan 0.000 0.472 73 W N 1.816 123.101 121.300 -0.025 0.000 2.387 73 W HA -0.038 4.623 4.660 0.002 0.000 0.272 73 W C 1.158 177.664 176.519 -0.022 0.000 1.224 73 W CA 1.272 58.603 57.345 -0.024 0.000 1.210 73 W CB -0.743 28.699 29.460 -0.029 0.000 1.125 73 W HN 0.918 nan 8.180 nan 0.000 0.572 74 R N 0.875 120.789 120.500 -0.976 0.000 2.432 74 R HA 0.251 4.592 4.340 0.003 0.000 0.260 74 R C 0.180 176.236 176.300 -0.407 0.000 0.935 74 R CA -0.066 55.509 56.100 -0.875 0.000 1.080 74 R CB -0.074 29.376 30.300 -1.416 0.000 1.155 74 R HN 0.238 nan 8.270 nan 0.000 0.531 75 Q N 0.757 120.389 119.800 -0.280 0.000 2.686 75 Q HA 0.004 4.346 4.340 0.003 0.000 0.222 75 Q C -0.578 175.360 176.000 -0.103 0.000 0.777 75 Q CA -0.161 55.546 55.803 -0.160 0.000 1.018 75 Q CB 1.590 30.234 28.738 -0.158 0.000 1.563 75 Q HN 0.063 nan 8.270 nan 0.000 0.479 76 E N 2.715 122.877 120.200 -0.063 0.000 2.160 76 E HA -0.146 4.206 4.350 0.003 0.000 0.195 76 E C -0.273 176.306 176.600 -0.035 0.000 0.991 76 E CA 1.477 57.855 56.400 -0.036 0.000 0.810 76 E CB 0.348 30.037 29.700 -0.019 0.000 0.742 76 E HN 0.239 nan 8.360 nan 0.000 0.466 77 K N 0.657 121.033 120.400 -0.039 0.000 2.572 77 K HA 0.246 4.568 4.320 0.003 0.000 0.244 77 K C -1.268 175.309 176.600 -0.038 0.000 0.965 77 K CA -0.431 55.836 56.287 -0.032 0.000 0.943 77 K CB 0.323 32.810 32.500 -0.022 0.000 1.154 77 K HN -0.063 nan 8.250 nan 0.000 0.447 78 I N 4.674 125.219 120.570 -0.043 0.000 2.452 78 I HA 0.086 4.257 4.170 0.003 0.000 0.287 78 I C 1.031 177.137 176.117 -0.018 0.000 1.079 78 I CA 0.272 61.547 61.300 -0.042 0.000 1.387 78 I CB 0.732 38.698 38.000 -0.057 0.000 1.404 78 I HN 0.850 nan 8.210 nan 0.000 0.522 79 T N 2.917 117.464 114.554 -0.013 0.000 3.043 79 T HA 0.134 4.486 4.350 0.003 0.000 0.272 79 T C 0.747 175.453 174.700 0.010 0.000 0.990 79 T CA -0.577 61.523 62.100 0.001 0.000 0.897 79 T CB 0.132 68.996 68.868 -0.007 0.000 1.111 79 T HN 0.637 nan 8.240 nan 0.000 0.529 80 R N 2.182 122.688 120.500 0.010 0.000 2.643 80 R HA 0.433 4.774 4.340 0.003 0.000 0.270 80 R C 0.303 176.628 176.300 0.042 0.000 1.061 80 R CA -0.185 55.923 56.100 0.013 0.000 1.107 80 R CB -0.233 30.068 30.300 0.003 0.000 0.999 80 R HN 0.226 nan 8.270 nan 0.000 0.460 81 T N -0.551 114.011 114.554 0.013 0.000 2.788 81 T HA 0.156 4.508 4.350 0.003 0.000 0.287 81 T C 0.899 175.572 174.700 -0.046 0.000 1.007 81 T CA -0.718 61.378 62.100 -0.006 0.000 1.005 81 T CB 1.013 69.866 68.868 -0.024 0.000 1.012 81 T HN 0.673 nan 8.240 nan 0.000 0.530 82 K N 0.175 120.463 120.400 -0.186 0.000 2.097 82 K HA -0.095 4.226 4.320 0.003 0.000 0.206 82 K C 2.335 178.865 176.600 -0.116 0.000 1.049 82 K CA 1.111 57.180 56.287 -0.363 0.000 0.933 82 K CB -0.049 32.163 32.500 -0.480 0.000 0.717 82 K HN 0.568 nan 8.250 nan 0.000 0.442 83 E N 1.378 121.539 120.200 -0.064 0.000 2.051 83 E HA -0.197 4.155 4.350 0.003 0.000 0.192 83 E C 1.922 178.503 176.600 -0.033 0.000 0.991 83 E CA 1.393 57.778 56.400 -0.025 0.000 0.799 83 E CB -0.023 29.663 29.700 -0.023 0.000 0.748 83 E HN 0.386 nan 8.360 nan 0.000 0.449 84 E N 0.621 120.798 120.200 -0.040 0.000 2.110 84 E HA -0.126 4.226 4.350 0.003 0.000 0.193 84 E C 1.985 178.550 176.600 -0.058 0.000 0.988 84 E CA 1.067 57.438 56.400 -0.048 0.000 0.804 84 E CB -0.107 29.569 29.700 -0.039 0.000 0.745 84 E HN 0.225 nan 8.360 nan 0.000 0.458 85 A N 0.959 123.757 122.820 -0.037 0.000 1.902 85 A HA -0.169 4.153 4.320 0.003 0.000 0.217 85 A C 2.152 179.694 177.584 -0.071 0.000 1.181 85 A CA 1.122 53.140 52.037 -0.033 0.000 0.623 85 A CB -0.554 18.471 19.000 0.042 0.000 0.818 85 A HN 0.256 nan 8.150 nan 0.000 0.443 86 L N -0.179 121.007 121.223 -0.061 0.000 2.083 86 L HA -0.128 4.213 4.340 0.003 0.000 0.209 86 L C 2.165 179.002 176.870 -0.054 0.000 1.083 86 L CA 2.154 56.969 54.840 -0.042 0.000 0.752 86 L CB -0.604 41.495 42.059 0.067 0.000 0.899 86 L HN 0.351 nan 8.230 nan 0.000 0.433 87 E N -0.140 120.018 120.200 -0.071 0.000 2.085 87 E HA -0.225 4.126 4.350 0.003 0.000 0.194 87 E C 2.308 178.794 176.600 -0.190 0.000 0.994 87 E CA 1.673 58.011 56.400 -0.103 0.000 0.801 87 E CB -0.475 29.167 29.700 -0.097 0.000 0.743 87 E HN 0.531 nan 8.360 nan 0.000 0.453 88 L N 0.522 121.602 121.223 -0.240 0.000 2.056 88 L HA -0.169 4.173 4.340 0.003 0.000 0.207 88 L C 2.509 179.052 176.870 -0.544 0.000 1.078 88 L CA 0.625 55.182 54.840 -0.472 0.000 0.749 88 L CB -0.337 41.500 42.059 -0.370 0.000 0.901 88 L HN 0.125 nan 8.230 nan 0.000 0.433 89 I N 0.253 120.703 120.570 -0.199 0.000 2.163 89 I HA -0.297 3.874 4.170 0.003 0.000 0.243 89 I C 2.255 178.353 176.117 -0.032 0.000 1.085 89 I CA 1.530 62.818 61.300 -0.021 0.000 1.347 89 I CB -1.192 36.807 38.000 -0.001 0.000 1.044 89 I HN 0.388 nan 8.210 nan 0.000 0.408 90 N N 1.120 119.782 118.700 -0.063 0.000 2.166 90 N HA -0.126 4.616 4.740 0.003 0.000 0.186 90 N C 1.938 177.406 175.510 -0.070 0.000 1.019 90 N CA 1.528 54.557 53.050 -0.034 0.000 0.856 90 N CB -0.608 37.860 38.487 -0.032 0.000 0.993 90 N HN 0.436 nan 8.380 nan 0.000 0.426 91 G N -0.104 108.583 108.800 -0.189 0.000 2.418 91 G HA2 -0.228 3.734 3.960 0.003 0.000 0.217 91 G HA3 -0.228 3.734 3.960 0.003 0.000 0.217 91 G C 1.154 175.973 174.900 -0.136 0.000 1.158 91 G CA 0.483 45.450 45.100 -0.221 0.000 0.771 91 G HN 0.259 nan 8.290 nan 0.000 0.545 92 Y N 0.696 120.960 120.300 -0.060 0.000 2.224 92 Y HA 0.055 4.606 4.550 0.003 0.000 0.289 92 Y C 2.730 178.634 175.900 0.006 0.000 1.146 92 Y CA 0.069 58.140 58.100 -0.048 0.000 1.182 92 Y CB -0.563 37.853 38.460 -0.074 0.000 0.983 92 Y HN 0.137 nan 8.280 nan 0.000 0.524 93 I N -0.263 120.409 120.570 0.169 0.000 2.179 93 I HA -0.352 3.819 4.170 0.003 0.000 0.242 93 I C 2.601 178.785 176.117 0.112 0.000 1.088 93 I CA 1.673 63.061 61.300 0.146 0.000 1.357 93 I CB -0.428 37.644 38.000 0.120 0.000 1.051 93 I HN 0.260 nan 8.210 nan 0.000 0.409 94 Q N 1.245 121.089 119.800 0.072 0.000 2.124 94 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 94 Q C 2.145 178.189 176.000 0.074 0.000 0.977 94 Q CA 1.580 57.418 55.803 0.059 0.000 0.850 94 Q CB 0.122 28.875 28.738 0.026 0.000 0.901 94 Q HN 0.430 nan 8.270 nan 0.000 0.429 95 K N -0.012 120.438 120.400 0.083 0.000 2.097 95 K HA -0.102 4.219 4.320 0.003 0.000 0.205 95 K C 2.018 178.682 176.600 0.108 0.000 1.050 95 K CA 1.286 57.629 56.287 0.093 0.000 0.938 95 K CB -0.032 32.537 32.500 0.115 0.000 0.718 95 K HN 0.259 nan 8.250 nan 0.000 0.442 96 I N 1.255 121.902 120.570 0.130 0.000 2.202 96 I HA -0.262 3.910 4.170 0.003 0.000 0.242 96 I C 2.064 178.256 176.117 0.125 0.000 1.091 96 I CA 1.300 62.685 61.300 0.141 0.000 1.368 96 I CB -0.139 37.975 38.000 0.191 0.000 1.058 96 I HN 0.080 nan 8.210 nan 0.000 0.410 97 K N 0.636 121.107 120.400 0.119 0.000 2.148 97 K HA -0.132 4.190 4.320 0.003 0.000 0.204 97 K C 2.274 178.934 176.600 0.099 0.000 1.050 97 K CA 1.733 58.086 56.287 0.109 0.000 0.942 97 K CB -0.193 32.371 32.500 0.106 0.000 0.724 97 K HN 0.407 nan 8.250 nan 0.000 0.446 98 S N -0.596 115.158 115.700 0.090 0.000 2.428 98 S HA -0.010 4.461 4.470 0.003 0.000 0.230 98 S C 1.623 176.267 174.600 0.073 0.000 1.014 98 S CA 0.974 59.222 58.200 0.079 0.000 0.957 98 S CB 0.024 63.266 63.200 0.069 0.000 0.784 98 S HN 0.453 nan 8.310 nan 0.000 0.499 99 G N 1.636 110.483 108.800 0.078 0.000 2.179 99 G HA2 -0.290 3.672 3.960 0.003 0.000 0.220 99 G HA3 -0.290 3.672 3.960 0.003 0.000 0.220 99 G C 0.688 175.628 174.900 0.067 0.000 0.990 99 G CA 0.434 45.577 45.100 0.071 0.000 0.646 99 G HN 0.719 nan 8.290 nan 0.000 0.517 100 E N -0.236 120.005 120.200 0.068 0.000 2.274 100 E HA 0.135 4.487 4.350 0.003 0.000 0.194 100 E C 0.533 177.177 176.600 0.073 0.000 0.996 100 E CA 0.893 57.331 56.400 0.064 0.000 0.840 100 E CB 0.153 29.889 29.700 0.060 0.000 0.772 100 E HN 0.449 nan 8.360 nan 0.000 0.491 101 E N 1.271 121.522 120.200 0.085 0.000 2.416 101 E HA 0.239 4.591 4.350 0.003 0.000 0.273 101 E C -1.461 175.197 176.600 0.097 0.000 0.935 101 E CA -0.676 55.780 56.400 0.092 0.000 0.784 101 E CB 1.968 31.735 29.700 0.112 0.000 1.301 101 E HN 0.230 nan 8.360 nan 0.000 0.454 102 D N -0.988 119.468 120.400 0.092 0.000 2.342 102 D HA 0.228 4.870 4.640 0.003 0.000 0.243 102 D C 0.584 176.965 176.300 0.134 0.000 1.019 102 D CA -0.715 53.357 54.000 0.119 0.000 0.864 102 D CB 1.031 41.891 40.800 0.101 0.000 1.315 102 D HN 0.257 nan 8.370 nan 0.000 0.468 103 F N 1.051 121.029 119.950 0.045 0.000 2.065 103 F HA -0.194 4.334 4.527 0.002 0.000 0.298 103 F C 2.057 177.870 175.800 0.022 0.000 1.112 103 F CA 1.882 59.906 58.000 0.040 0.000 1.212 103 F CB -0.057 38.971 39.000 0.047 0.000 0.975 103 F HN 0.479 nan 8.300 nan 0.000 0.476 104 E N -0.098 120.279 120.200 0.296 0.000 2.058 104 E HA -0.186 4.166 4.350 0.003 0.000 0.194 104 E C 2.405 179.015 176.600 0.016 0.000 0.997 104 E CA 1.776 58.277 56.400 0.169 0.000 0.801 104 E CB -0.493 29.289 29.700 0.137 0.000 0.746 104 E HN 0.334 nan 8.360 nan 0.000 0.450 105 S N -0.014 115.690 115.700 0.006 0.000 2.356 105 S HA -0.106 4.366 4.470 0.003 0.000 0.223 105 S C 1.918 176.458 174.600 -0.100 0.000 1.032 105 S CA 0.871 59.049 58.200 -0.036 0.000 1.005 105 S CB -0.236 62.964 63.200 0.000 0.000 0.867 105 S HN 0.196 nan 8.310 nan 0.000 0.449 106 L N 0.966 122.126 121.223 -0.105 0.000 2.093 106 L HA -0.094 4.248 4.340 0.003 0.000 0.208 106 L C 2.784 179.501 176.870 -0.255 0.000 1.085 106 L CA 1.092 55.854 54.840 -0.129 0.000 0.755 106 L CB -0.707 41.229 42.059 -0.205 0.000 0.904 106 L HN 0.325 nan 8.230 nan 0.000 0.435 107 A N 0.354 122.981 122.820 -0.322 0.000 1.873 107 A HA -0.213 4.109 4.320 0.003 0.000 0.215 107 A C 2.526 180.030 177.584 -0.134 0.000 1.186 107 A CA 1.931 53.806 52.037 -0.270 0.000 0.616 107 A CB -0.719 18.144 19.000 -0.229 0.000 0.823 107 A HN 0.509 nan 8.150 nan 0.000 0.442 108 S N -0.878 114.746 115.700 -0.127 0.000 2.419 108 S HA -0.228 4.244 4.470 0.003 0.000 0.233 108 S C 1.950 176.477 174.600 -0.122 0.000 1.016 108 S CA 1.531 59.656 58.200 -0.125 0.000 0.974 108 S CB -0.266 62.862 63.200 -0.120 0.000 0.786 108 S HN 0.716 nan 8.310 nan 0.000 0.492 109 Q N -0.799 118.847 119.800 -0.255 0.000 2.324 109 Q HA 0.228 4.570 4.340 0.003 0.000 0.207 109 Q C 0.608 176.265 176.000 -0.571 0.000 0.928 109 Q CA 0.579 56.091 55.803 -0.484 0.000 0.890 109 Q CB 0.188 28.349 28.738 -0.962 0.000 1.001 109 Q HN 0.651 nan 8.270 nan 0.000 0.517 110 F N -0.339 119.586 119.950 -0.043 0.000 2.728 110 F HA 0.344 4.872 4.527 0.002 0.000 0.314 110 F C 0.646 176.369 175.800 -0.128 0.000 1.094 110 F CA -0.418 57.504 58.000 -0.130 0.000 1.217 110 F CB 0.651 39.470 39.000 -0.302 0.000 1.056 110 F HN -0.153 nan 8.300 nan 0.000 0.577 111 S N 0.926 116.667 115.700 0.069 0.000 2.531 111 S HA 0.021 4.492 4.470 0.003 0.000 0.279 111 S C 0.984 175.669 174.600 0.142 0.000 1.305 111 S CA -0.367 57.848 58.200 0.026 0.000 1.058 111 S CB 0.341 63.511 63.200 -0.050 0.000 0.899 111 S HN 0.164 nan 8.310 nan 0.000 0.493 112 D N 2.658 123.057 120.400 -0.001 0.000 2.336 112 D HA 0.063 4.704 4.640 0.003 0.000 0.229 112 D C 0.368 176.732 176.300 0.106 0.000 1.061 112 D CA 0.215 54.187 54.000 -0.047 0.000 0.875 112 D CB -0.124 40.608 40.800 -0.113 0.000 0.904 112 D HN 0.417 nan 8.370 nan 0.000 0.525 113 C N 0.341 119.738 119.300 0.162 0.000 2.365 113 C HA 0.246 4.707 4.460 0.003 0.000 0.351 113 C C 2.133 177.264 174.990 0.236 0.000 1.240 113 C CA -0.435 58.688 59.018 0.175 0.000 2.062 113 C CB 0.833 28.649 27.740 0.126 0.000 2.387 113 C HN 0.141 nan 8.230 nan 0.000 0.537 114 S N 2.105 117.904 115.700 0.165 0.000 2.465 114 S HA -0.144 4.328 4.470 0.003 0.000 0.241 114 S C 1.971 176.526 174.600 -0.076 0.000 1.000 114 S CA 1.515 59.720 58.200 0.007 0.000 0.964 114 S CB -0.173 63.035 63.200 0.014 0.000 0.763 114 S HN 0.920 nan 8.310 nan 0.000 0.512 115 S N 1.171 116.891 115.700 0.033 0.000 2.537 115 S HA 0.009 4.480 4.470 0.003 0.000 0.240 115 S C 1.901 176.489 174.600 -0.020 0.000 0.981 115 S CA 0.698 58.926 58.200 0.046 0.000 0.948 115 S CB -0.323 62.994 63.200 0.196 0.000 0.759 115 S HN 0.582 nan 8.310 nan 0.000 0.531 116 A N 1.770 124.536 122.820 -0.090 0.000 1.978 116 A HA -0.113 4.208 4.320 0.003 0.000 0.220 116 A C 2.123 179.556 177.584 -0.252 0.000 1.170 116 A CA 1.318 53.263 52.037 -0.152 0.000 0.636 116 A CB -0.393 18.509 19.000 -0.164 0.000 0.810 116 A HN 0.423 nan 8.150 nan 0.000 0.448 117 K N -0.105 120.103 120.400 -0.320 0.000 2.211 117 K HA -0.050 4.272 4.320 0.003 0.000 0.204 117 K C 1.436 177.949 176.600 -0.146 0.000 1.047 117 K CA 1.251 57.374 56.287 -0.273 0.000 0.935 117 K CB -0.568 31.779 32.500 -0.255 0.000 0.728 117 K HN 0.467 nan 8.250 nan 0.000 0.452 118 A N 0.773 123.541 122.820 -0.087 0.000 2.577 118 A HA 0.187 4.508 4.320 0.003 0.000 0.280 118 A C -0.118 177.468 177.584 0.004 0.000 1.331 118 A CA -0.370 51.648 52.037 -0.031 0.000 0.935 118 A CB -0.235 18.764 19.000 -0.001 0.000 1.082 118 A HN 0.302 nan 8.150 nan 0.000 0.525 119 R N -1.666 118.822 120.500 -0.019 0.000 3.641 119 R HA -0.250 4.092 4.340 0.003 0.000 0.286 119 R C 1.122 177.482 176.300 0.100 0.000 1.153 119 R CA 0.684 56.795 56.100 0.019 0.000 0.775 119 R CB -2.342 27.979 30.300 0.035 0.000 1.215 119 R HN 1.682 nan 8.270 nan 0.000 0.474 120 G N -0.015 108.846 108.800 0.101 0.000 2.225 120 G HA2 -0.359 3.603 3.960 0.003 0.000 0.254 120 G HA3 -0.359 3.603 3.960 0.003 0.000 0.254 120 G C -0.064 175.008 174.900 0.288 0.000 0.988 120 G CA 0.255 45.486 45.100 0.218 0.000 0.625 120 G HN 0.550 nan 8.290 nan 0.000 0.527 121 D N 0.401 120.913 120.400 0.187 0.000 2.450 121 D HA 0.369 5.010 4.640 0.003 0.000 0.247 121 D C 1.542 177.934 176.300 0.154 0.000 1.162 121 D CA 0.114 54.211 54.000 0.160 0.000 0.879 121 D CB 0.248 41.106 40.800 0.096 0.000 1.163 121 D HN 0.191 nan 8.370 nan 0.000 0.472 122 L N 3.044 124.370 121.223 0.172 0.000 2.693 122 L HA 0.355 4.697 4.340 0.003 0.000 0.235 122 L C 1.407 178.365 176.870 0.147 0.000 1.127 122 L CA 0.144 55.062 54.840 0.130 0.000 0.914 122 L CB -0.536 41.577 42.059 0.090 0.000 1.193 122 L HN 0.764 nan 8.230 nan 0.000 0.502 123 G N 0.768 109.653 108.800 0.141 0.000 2.741 123 G HA2 -0.128 3.833 3.960 0.003 0.000 0.222 123 G HA3 -0.128 3.833 3.960 0.003 0.000 0.222 123 G C -0.238 174.758 174.900 0.160 0.000 1.364 123 G CA -0.401 44.768 45.100 0.116 0.000 0.866 123 G HN 0.385 nan 8.290 nan 0.000 0.555 124 A N -0.378 122.497 122.820 0.093 0.000 2.316 124 A HA 1.010 5.331 4.320 0.003 0.000 0.284 124 A C -0.140 177.537 177.584 0.155 0.000 1.115 124 A CA 0.744 52.786 52.037 0.008 0.000 0.812 124 A CB 0.416 19.392 19.000 -0.039 0.000 1.064 124 A HN 2.195 nan 8.150 nan 0.000 0.489 125 F N -0.963 119.009 119.950 0.037 0.000 2.686 125 F HA 0.784 5.312 4.527 0.003 0.000 0.311 125 F C -0.238 175.685 175.800 0.205 0.000 1.128 125 F CA -0.798 57.257 58.000 0.092 0.000 0.946 125 F CB 0.896 39.949 39.000 0.088 0.000 1.336 125 F HN 0.400 nan 8.300 nan 0.000 0.457 126 S N 0.270 116.247 115.700 0.460 0.000 2.766 126 S HA 0.588 5.060 4.470 0.003 0.000 0.307 126 S C -0.518 174.323 174.600 0.401 0.000 1.121 126 S CA -1.112 57.328 58.200 0.401 0.000 0.980 126 S CB 1.172 64.481 63.200 0.181 0.000 1.159 126 S HN 0.533 nan 8.310 nan 0.000 0.546 127 R N 0.472 120.995 120.500 0.039 0.000 2.679 127 R HA 0.322 4.664 4.340 0.003 0.000 0.268 127 R C 1.251 177.566 176.300 0.024 0.000 1.044 127 R CA 1.072 57.111 56.100 -0.100 0.000 1.105 127 R CB -0.332 29.778 30.300 -0.317 0.000 0.989 127 R HN 1.153 nan 8.270 nan 0.000 0.447 128 G N 1.383 110.201 108.800 0.030 0.000 2.159 128 G HA2 -0.300 3.662 3.960 0.003 0.000 0.256 128 G HA3 -0.300 3.662 3.960 0.003 0.000 0.256 128 G C 0.541 175.461 174.900 0.033 0.000 0.977 128 G CA 0.528 45.642 45.100 0.023 0.000 0.652 128 G HN 0.639 nan 8.290 nan 0.000 0.531 129 Q N -1.286 118.550 119.800 0.060 0.000 2.280 129 Q HA 0.419 4.761 4.340 0.003 0.000 0.244 129 Q C 0.943 176.884 176.000 -0.098 0.000 0.847 129 Q CA 0.257 56.067 55.803 0.011 0.000 0.945 129 Q CB 0.609 29.393 28.738 0.076 0.000 1.115 129 Q HN 0.490 nan 8.270 nan 0.000 0.513 130 M N 0.548 120.082 119.600 -0.111 0.000 2.716 130 M HA 0.328 4.810 4.480 0.003 0.000 0.307 130 M C -0.437 175.808 176.300 -0.092 0.000 1.223 130 M CA -0.651 54.507 55.300 -0.236 0.000 0.871 130 M CB 1.605 33.964 32.600 -0.402 0.000 1.739 130 M HN -0.032 nan 8.290 nan 0.000 0.475 131 Q N 0.756 120.487 119.800 -0.115 0.000 2.349 131 Q HA -0.064 4.278 4.340 0.003 0.000 0.287 131 Q C 0.703 176.743 176.000 0.067 0.000 1.044 131 Q CA 0.259 56.054 55.803 -0.013 0.000 0.918 131 Q CB 0.840 29.576 28.738 -0.004 0.000 1.242 131 Q HN 0.404 nan 8.270 nan 0.000 0.405 132 K N 3.651 124.091 120.400 0.066 0.000 2.034 132 K HA -0.201 4.121 4.320 0.003 0.000 0.214 132 K C -1.014 175.652 176.600 0.110 0.000 1.051 132 K CA 2.178 58.514 56.287 0.082 0.000 0.931 132 K CB -1.083 31.452 32.500 0.058 0.000 0.715 132 K HN 0.417 nan 8.250 nan 0.000 0.446 133 P HA -0.100 nan 4.420 nan 0.000 0.216 133 P C 1.136 178.505 177.300 0.116 0.000 1.150 133 P CA 0.998 64.170 63.100 0.119 0.000 0.837 133 P CB -0.084 31.706 31.700 0.150 0.000 0.786 134 F N 0.818 120.744 119.950 -0.040 0.000 2.146 134 F HA -0.121 4.408 4.527 0.003 0.000 0.298 134 F C 2.321 178.130 175.800 0.015 0.000 1.096 134 F CA 1.455 59.391 58.000 -0.107 0.000 1.275 134 F CB -0.431 38.400 39.000 -0.281 0.000 1.008 134 F HN -0.112 nan 8.300 nan 0.000 0.480 135 E N 0.009 120.411 120.200 0.338 0.000 2.051 135 E HA -0.249 4.103 4.350 0.003 0.000 0.192 135 E C 1.788 178.605 176.600 0.361 0.000 0.991 135 E CA 1.776 58.433 56.400 0.427 0.000 0.799 135 E CB -0.254 29.636 29.700 0.317 0.000 0.748 135 E HN 0.353 nan 8.360 nan 0.000 0.449 136 D N 0.392 120.904 120.400 0.186 0.000 2.104 136 D HA -0.166 4.476 4.640 0.003 0.000 0.194 136 D C 1.860 178.203 176.300 0.072 0.000 0.994 136 D CA 1.577 55.650 54.000 0.122 0.000 0.830 136 D CB -0.442 40.397 40.800 0.065 0.000 0.959 136 D HN 0.336 nan 8.370 nan 0.000 0.452 137 A N 0.527 123.341 122.820 -0.011 0.000 1.877 137 A HA -0.158 4.164 4.320 0.003 0.000 0.216 137 A C 2.456 179.965 177.584 -0.124 0.000 1.186 137 A CA 1.973 53.944 52.037 -0.109 0.000 0.620 137 A CB -0.666 18.228 19.000 -0.177 0.000 0.822 137 A HN 0.168 nan 8.150 nan 0.000 0.443 138 S N -0.747 114.874 115.700 -0.131 0.000 2.370 138 S HA -0.138 4.334 4.470 0.003 0.000 0.226 138 S C 1.451 175.914 174.600 -0.229 0.000 1.033 138 S CA 1.614 59.710 58.200 -0.172 0.000 1.011 138 S CB -0.518 62.684 63.200 0.003 0.000 0.852 138 S HN 0.547 nan 8.310 nan 0.000 0.457 139 F N 0.998 120.931 119.950 -0.028 0.000 2.748 139 F HA 0.240 4.769 4.527 0.003 0.000 0.299 139 F C 2.056 177.822 175.800 -0.057 0.000 1.154 139 F CA 0.377 58.352 58.000 -0.043 0.000 1.446 139 F CB -0.163 38.831 39.000 -0.011 0.000 1.112 139 F HN 0.182 nan 8.300 nan 0.000 0.584 140 A N -0.504 122.339 122.820 0.038 0.000 2.220 140 A HA 0.279 4.600 4.320 0.003 0.000 0.211 140 A C 0.839 178.390 177.584 -0.055 0.000 1.176 140 A CA -0.064 51.957 52.037 -0.027 0.000 0.834 140 A CB -0.293 18.643 19.000 -0.106 0.000 0.868 140 A HN 0.161 nan 8.150 nan 0.000 0.488 141 L N 0.682 121.857 121.223 -0.080 0.000 2.395 141 L HA 0.356 4.698 4.340 0.003 0.000 0.269 141 L C 0.544 177.383 176.870 -0.051 0.000 1.133 141 L CA -0.445 54.355 54.840 -0.067 0.000 0.812 141 L CB 0.918 42.908 42.059 -0.115 0.000 1.125 141 L HN 0.282 nan 8.230 nan 0.000 0.452 142 R N 0.310 120.805 120.500 -0.009 0.000 2.596 142 R HA 0.370 4.712 4.340 0.003 0.000 0.267 142 R C -0.438 175.831 176.300 -0.051 0.000 1.026 142 R CA -0.812 55.276 56.100 -0.021 0.000 1.087 142 R CB 1.092 31.398 30.300 0.010 0.000 1.132 142 R HN 0.501 nan 8.270 nan 0.000 0.531 143 T N 1.048 115.565 114.554 -0.061 0.000 2.905 143 T HA 0.125 4.476 4.350 0.003 0.000 0.299 143 T C 1.218 175.883 174.700 -0.059 0.000 1.024 143 T CA 1.458 63.515 62.100 -0.072 0.000 1.151 143 T CB 0.469 69.298 68.868 -0.064 0.000 0.987 143 T HN 0.887 nan 8.240 nan 0.000 0.535 144 G N 2.944 111.700 108.800 -0.073 0.000 2.199 144 G HA2 -0.212 3.749 3.960 0.003 0.000 0.254 144 G HA3 -0.212 3.749 3.960 0.003 0.000 0.254 144 G C -0.014 174.852 174.900 -0.056 0.000 0.982 144 G CA -0.045 45.017 45.100 -0.063 0.000 0.632 144 G HN 0.703 nan 8.290 nan 0.000 0.529 145 E N 0.004 120.175 120.200 -0.049 0.000 2.349 145 E HA 0.594 4.945 4.350 0.003 0.000 0.265 145 E C 0.161 176.728 176.600 -0.055 0.000 1.064 145 E CA -0.340 56.051 56.400 -0.016 0.000 0.886 145 E CB 1.194 30.915 29.700 0.035 0.000 1.036 145 E HN 0.373 nan 8.360 nan 0.000 0.413 146 M N 1.916 121.509 119.600 -0.013 0.000 2.383 146 M HA 0.232 4.714 4.480 0.003 0.000 0.325 146 M C -0.256 176.056 176.300 0.020 0.000 1.092 146 M CA -0.454 54.833 55.300 -0.021 0.000 0.961 146 M CB 1.538 34.157 32.600 0.032 0.000 1.672 146 M HN 0.611 nan 8.290 nan 0.000 0.438 147 S N 3.005 118.708 115.700 0.004 0.000 2.634 147 S HA 0.756 5.228 4.470 0.003 0.000 0.261 147 S C 0.296 174.933 174.600 0.062 0.000 1.271 147 S CA -0.307 57.889 58.200 -0.008 0.000 0.985 147 S CB 1.024 64.198 63.200 -0.043 0.000 0.968 147 S HN 0.865 nan 8.310 nan 0.000 0.568 148 G N -0.457 108.373 108.800 0.051 0.000 2.606 148 G HA2 0.589 4.551 3.960 0.003 0.000 0.262 148 G HA3 0.589 4.551 3.960 0.003 0.000 0.262 148 G C -3.053 171.933 174.900 0.143 0.000 1.394 148 G CA -1.967 43.202 45.100 0.115 0.000 1.044 148 G HN 0.593 nan 8.290 nan 0.000 0.553 149 P HA 0.296 nan 4.420 nan 0.000 0.271 149 P C -0.696 176.776 177.300 0.288 0.000 1.233 149 P CA -0.080 63.141 63.100 0.202 0.000 0.764 149 P CB 1.201 33.050 31.700 0.248 0.000 0.825 150 V N 5.775 125.837 119.914 0.246 0.000 2.409 150 V HA 0.361 4.483 4.120 0.003 0.000 0.291 150 V C -0.260 176.072 176.094 0.396 0.000 1.020 150 V CA -0.446 62.042 62.300 0.314 0.000 0.848 150 V CB 0.662 32.575 31.823 0.150 0.000 0.990 150 V HN 0.316 nan 8.190 nan 0.000 0.430 151 F N 3.450 123.529 119.950 0.215 0.000 2.404 151 F HA 0.690 5.218 4.527 0.003 0.000 0.345 151 F C 0.833 176.777 175.800 0.241 0.000 1.110 151 F CA -0.345 57.800 58.000 0.241 0.000 1.130 151 F CB 1.798 40.898 39.000 0.167 0.000 1.129 151 F HN 0.609 nan 8.300 nan 0.000 0.500 152 T N -2.072 112.745 114.554 0.438 0.000 2.804 152 T HA 0.312 4.663 4.350 0.003 0.000 0.290 152 T C 0.387 175.245 174.700 0.264 0.000 1.099 152 T CA -0.834 61.463 62.100 0.328 0.000 1.011 152 T CB 1.554 70.625 68.868 0.337 0.000 1.291 152 T HN 0.339 nan 8.240 nan 0.000 0.523 153 D N 0.518 121.026 120.400 0.180 0.000 2.310 153 D HA 0.006 4.648 4.640 0.003 0.000 0.212 153 D C 1.901 178.246 176.300 0.074 0.000 0.965 153 D CA 0.846 54.921 54.000 0.125 0.000 0.879 153 D CB -0.112 40.738 40.800 0.083 0.000 0.921 153 D HN 0.467 nan 8.370 nan 0.000 0.510 154 S N -0.657 115.103 115.700 0.100 0.000 2.414 154 S HA 0.264 4.736 4.470 0.003 0.000 0.227 154 S C 1.264 175.793 174.600 -0.118 0.000 1.022 154 S CA 0.726 58.937 58.200 0.020 0.000 0.958 154 S CB 0.723 63.984 63.200 0.102 0.000 0.797 154 S HN 0.516 nan 8.310 nan 0.000 0.493 155 G N 0.331 109.085 108.800 -0.077 0.000 2.403 155 G HA2 0.210 4.172 3.960 0.003 0.000 0.223 155 G HA3 0.210 4.172 3.960 0.003 0.000 0.223 155 G C -1.782 173.057 174.900 -0.101 0.000 1.287 155 G CA -0.948 44.035 45.100 -0.196 0.000 0.982 155 G HN 0.172 nan 8.290 nan 0.000 0.471 156 I N 1.409 121.844 120.570 -0.226 0.000 2.433 156 I HA 0.552 4.724 4.170 0.003 0.000 0.292 156 I C -0.549 175.462 176.117 -0.176 0.000 1.001 156 I CA -0.783 60.349 61.300 -0.279 0.000 1.119 156 I CB 1.978 39.674 38.000 -0.507 0.000 1.289 156 I HN 0.472 nan 8.210 nan 0.000 0.438 157 H N 5.308 124.412 119.070 0.057 0.000 2.670 157 H HA 0.659 5.217 4.556 0.003 0.000 0.361 157 H C -0.804 174.624 175.328 0.167 0.000 1.169 157 H CA -0.702 55.461 56.048 0.192 0.000 1.198 157 H CB 1.963 31.973 29.762 0.413 0.000 1.700 157 H HN 0.371 nan 8.280 nan 0.000 0.542 158 I N 2.578 123.369 120.570 0.368 0.000 2.418 158 I HA 0.326 4.498 4.170 0.003 0.000 0.287 158 I C -0.661 175.733 176.117 0.461 0.000 1.008 158 I CA -0.374 61.133 61.300 0.344 0.000 1.104 158 I CB 1.295 39.499 38.000 0.341 0.000 1.264 158 I HN 0.298 nan 8.210 nan 0.000 0.438 159 I N 6.701 127.420 120.570 0.249 0.000 2.404 159 I HA 0.402 4.574 4.170 0.003 0.000 0.293 159 I C -0.927 175.136 176.117 -0.091 0.000 0.992 159 I CA -0.842 60.514 61.300 0.094 0.000 1.149 159 I CB 2.198 40.062 38.000 -0.225 0.000 1.315 159 I HN 0.335 nan 8.210 nan 0.000 0.446 160 L N 6.809 127.860 121.223 -0.287 0.000 2.343 160 L HA 0.484 4.826 4.340 0.003 0.000 0.278 160 L C -0.256 176.453 176.870 -0.269 0.000 0.996 160 L CA -0.306 54.248 54.840 -0.475 0.000 0.831 160 L CB 1.310 42.697 42.059 -1.121 0.000 1.232 160 L HN 0.557 nan 8.230 nan 0.000 0.413 161 R N 2.360 122.738 120.500 -0.204 0.000 2.234 161 R HA 0.314 4.656 4.340 0.003 0.000 0.324 161 R C 0.453 176.662 176.300 -0.153 0.000 1.054 161 R CA 0.674 56.670 56.100 -0.173 0.000 0.912 161 R CB 0.836 31.029 30.300 -0.178 0.000 1.030 161 R HN 0.892 nan 8.270 nan 0.000 0.455 162 T N -0.112 114.363 114.554 -0.132 0.000 3.015 162 T HA 0.219 4.571 4.350 0.003 0.000 0.250 162 T C 0.293 174.937 174.700 -0.093 0.000 1.057 162 T CA 0.102 62.141 62.100 -0.101 0.000 1.066 162 T CB 0.336 69.160 68.868 -0.072 0.000 0.959 162 T HN 0.623 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.128 120.200 -0.119 0.000 2.725 163 E HA 0.000 4.352 4.350 0.003 0.000 0.291 163 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 163 E CB 0.000 29.643 29.700 -0.096 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440