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 1syl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLIN SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDFD 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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 M N 3.572 123.145 119.600 -0.046 0.000 2.508 2 M HA 0.588 5.068 4.480 -0.000 0.000 0.327 2 M C -0.675 175.586 176.300 -0.064 0.000 1.160 2 M CA -0.548 54.717 55.300 -0.059 0.000 0.980 2 M CB 2.273 34.841 32.600 -0.053 0.000 1.693 2 M HN 0.376 nan 8.290 nan 0.000 0.452 3 K N 2.208 122.554 120.400 -0.091 0.000 2.535 3 K HA 0.404 4.723 4.320 -0.000 0.000 0.251 3 K C -1.593 174.928 176.600 -0.131 0.000 0.942 3 K CA -0.615 55.606 56.287 -0.110 0.000 0.798 3 K CB 2.432 34.849 32.500 -0.138 0.000 1.267 3 K HN 0.648 nan 8.250 nan 0.000 0.434 4 K N 3.348 123.689 120.400 -0.099 0.000 2.276 4 K HA 0.376 4.696 4.320 -0.000 0.000 0.283 4 K C -0.068 176.463 176.600 -0.113 0.000 1.044 4 K CA -0.478 55.755 56.287 -0.089 0.000 0.944 4 K CB 0.771 33.239 32.500 -0.054 0.000 1.012 4 K HN 0.313 nan 8.250 nan 0.000 0.472 5 I N 3.218 123.713 120.570 -0.125 0.000 2.389 5 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 5 I C -0.268 175.827 176.117 -0.037 0.000 0.999 5 I CA -0.922 60.310 61.300 -0.114 0.000 1.129 5 I CB 1.446 39.330 38.000 -0.194 0.000 1.288 5 I HN 0.490 nan 8.210 nan 0.000 0.444 6 D N 5.439 125.834 120.400 -0.008 0.000 2.493 6 D HA 0.220 4.860 4.640 -0.000 0.000 0.240 6 D C 0.039 176.377 176.300 0.063 0.000 1.142 6 D CA 0.517 54.538 54.000 0.035 0.000 0.872 6 D CB 1.043 41.883 40.800 0.068 0.000 1.173 6 D HN 0.362 nan 8.370 nan 0.000 0.467 7 V N -0.140 119.805 119.914 0.053 0.000 2.638 7 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 7 V C -0.529 175.593 176.094 0.046 0.000 1.052 7 V CA -0.996 61.340 62.300 0.060 0.000 0.885 7 V CB 2.166 34.024 31.823 0.058 0.000 0.999 7 V HN 0.334 nan 8.190 nan 0.000 0.424 8 K N 4.903 125.329 120.400 0.044 0.000 2.293 8 K HA 0.600 4.920 4.320 -0.000 0.000 0.267 8 K C -0.761 175.859 176.600 0.033 0.000 1.010 8 K CA -0.826 55.478 56.287 0.029 0.000 0.875 8 K CB 1.426 33.934 32.500 0.013 0.000 1.106 8 K HN 0.872 nan 8.250 nan 0.000 0.450 9 I N 6.656 127.245 120.570 0.032 0.000 2.505 9 I HA -0.057 4.113 4.170 -0.000 0.000 0.287 9 I C 1.099 177.234 176.117 0.030 0.000 1.104 9 I CA 0.080 61.401 61.300 0.036 0.000 1.387 9 I CB 0.629 38.649 38.000 0.034 0.000 1.404 9 I HN 0.633 nan 8.210 nan 0.000 0.528 10 L N 4.345 125.590 121.223 0.037 0.000 2.408 10 L HA 0.201 4.541 4.340 -0.000 0.000 0.215 10 L C 0.678 177.571 176.870 0.038 0.000 1.081 10 L CA 0.461 55.320 54.840 0.031 0.000 0.840 10 L CB -0.020 42.058 42.059 0.032 0.000 1.002 10 L HN 0.599 nan 8.230 nan 0.000 0.468 11 D N 0.799 121.232 120.400 0.054 0.000 2.408 11 D HA 0.192 4.831 4.640 -0.000 0.000 0.243 11 D C -1.931 174.397 176.300 0.048 0.000 1.075 11 D CA -1.903 52.135 54.000 0.062 0.000 0.832 11 D CB 2.596 43.460 40.800 0.107 0.000 1.162 11 D HN -0.154 nan 8.370 nan 0.000 0.515 12 P HA -0.021 nan 4.420 nan 0.000 0.230 12 P C 0.868 178.151 177.300 -0.028 0.000 1.158 12 P CA 0.415 63.514 63.100 -0.001 0.000 0.769 12 P CB 0.433 32.127 31.700 -0.011 0.000 0.807 13 R N -0.436 120.034 120.500 -0.050 0.000 2.236 13 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 13 R C 0.623 176.889 176.300 -0.057 0.000 1.036 13 R CA 0.164 56.164 56.100 -0.167 0.000 1.001 13 R CB -0.382 29.657 30.300 -0.434 0.000 0.896 13 R HN 0.064 nan 8.270 nan 0.000 0.464 14 V N 1.213 121.177 119.914 0.083 0.000 2.479 14 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 14 V C 1.311 177.446 176.094 0.068 0.000 1.031 14 V CA 1.075 63.456 62.300 0.135 0.000 1.038 14 V CB 0.768 32.673 31.823 0.137 0.000 0.981 14 V HN 0.717 nan 8.190 nan 0.000 0.478 15 G N 4.134 112.975 108.800 0.070 0.000 2.195 15 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 15 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 15 G C 0.743 175.653 174.900 0.016 0.000 0.984 15 G CA 0.428 45.551 45.100 0.040 0.000 0.633 15 G HN 0.556 nan 8.290 nan 0.000 0.525 16 K N -0.458 119.938 120.400 -0.006 0.000 3.959 16 K HA 0.345 4.665 4.320 -0.000 0.000 0.251 16 K C 1.840 178.398 176.600 -0.070 0.000 1.293 16 K CA 0.603 56.864 56.287 -0.043 0.000 1.563 16 K CB -0.657 31.802 32.500 -0.069 0.000 2.393 16 K HN 0.079 nan 8.250 nan 0.000 0.488 17 E N 0.567 120.653 120.200 -0.190 0.000 2.150 17 E HA 0.014 4.363 4.350 -0.000 0.000 0.193 17 E C -0.039 176.471 176.600 -0.150 0.000 0.985 17 E CA 1.002 57.237 56.400 -0.276 0.000 0.814 17 E CB -0.002 29.353 29.700 -0.575 0.000 0.752 17 E HN 0.179 nan 8.360 nan 0.000 0.466 18 F N 0.898 120.851 119.950 0.006 0.000 2.325 18 F HA 0.335 4.862 4.527 -0.000 0.000 0.369 18 F C -2.116 173.688 175.800 0.007 0.000 1.095 18 F CA -3.217 54.787 58.000 0.007 0.000 1.082 18 F CB 1.297 40.302 39.000 0.008 0.000 1.289 18 F HN -0.264 nan 8.300 nan 0.000 0.462 19 P HA -0.088 nan 4.420 nan 0.000 0.266 19 P C -0.103 177.251 177.300 0.090 0.000 1.195 19 P CA -0.189 62.972 63.100 0.101 0.000 0.768 19 P CB 0.504 32.249 31.700 0.075 0.000 0.838 20 L N 5.372 126.635 121.223 0.065 0.000 2.516 20 L HA 0.040 4.379 4.340 -0.000 0.000 0.288 20 L C -1.709 175.177 176.870 0.025 0.000 1.246 20 L CA -1.177 53.692 54.840 0.048 0.000 0.844 20 L CB -1.486 40.596 42.059 0.039 0.000 1.106 20 L HN 0.359 nan 8.230 nan 0.000 0.509 21 P HA 0.099 nan 4.420 nan 0.000 0.266 21 P C -0.554 176.706 177.300 -0.068 0.000 1.195 21 P CA 0.212 63.291 63.100 -0.035 0.000 0.768 21 P CB 0.536 32.211 31.700 -0.041 0.000 0.838 22 T N 2.026 116.522 114.554 -0.096 0.000 2.900 22 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 22 T C -1.249 173.354 174.700 -0.162 0.000 1.142 22 T CA -0.537 61.504 62.100 -0.097 0.000 1.007 22 T CB 0.381 69.250 68.868 0.001 0.000 1.156 22 T HN 0.058 nan 8.240 nan 0.000 0.490 23 Y N 2.397 122.726 120.300 0.048 0.000 2.480 23 Y HA 0.355 4.905 4.550 0.000 0.000 0.341 23 Y C 1.603 177.523 175.900 0.033 0.000 1.031 23 Y CA -0.186 57.940 58.100 0.044 0.000 1.295 23 Y CB 0.610 39.096 38.460 0.042 0.000 1.162 23 Y HN 0.863 nan 8.280 nan 0.000 0.523 24 A N 2.720 125.627 122.820 0.145 0.000 1.948 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 24 A C 1.312 178.954 177.584 0.097 0.000 1.177 24 A CA 2.062 54.156 52.037 0.095 0.000 0.636 24 A CB -0.613 18.429 19.000 0.069 0.000 0.815 24 A HN 0.705 nan 8.150 nan 0.000 0.449 25 T N -5.211 109.412 114.554 0.114 0.000 2.864 25 T HA 0.462 4.812 4.350 -0.000 0.000 0.289 25 T C 0.854 175.599 174.700 0.074 0.000 1.082 25 T CA 0.289 62.437 62.100 0.079 0.000 1.009 25 T CB 1.275 70.174 68.868 0.051 0.000 1.234 25 T HN 0.515 nan 8.240 nan 0.000 0.526 26 S N -0.759 114.957 115.700 0.027 0.000 2.453 26 S HA 0.161 4.631 4.470 -0.000 0.000 0.231 26 S C 1.810 176.374 174.600 -0.060 0.000 1.005 26 S CA 0.720 58.907 58.200 -0.021 0.000 0.949 26 S CB -0.793 62.397 63.200 -0.017 0.000 0.774 26 S HN 1.173 nan 8.310 nan 0.000 0.510 27 G N 0.479 109.264 108.800 -0.025 0.000 3.337 27 G HA2 0.334 4.294 3.960 -0.000 0.000 0.246 27 G HA3 0.334 4.294 3.960 -0.000 0.000 0.246 27 G C 0.014 174.910 174.900 -0.007 0.000 1.131 27 G CA -0.418 44.664 45.100 -0.030 0.000 0.773 27 G HN 0.431 nan 8.290 nan 0.000 0.544 28 S N 0.268 115.985 115.700 0.028 0.000 2.549 28 S HA 0.439 4.909 4.470 -0.000 0.000 0.279 28 S C 1.530 176.211 174.600 0.135 0.000 1.321 28 S CA 0.092 58.359 58.200 0.112 0.000 1.054 28 S CB 1.565 64.887 63.200 0.203 0.000 0.899 28 S HN 0.402 nan 8.310 nan 0.000 0.497 29 A N 3.462 126.366 122.820 0.140 0.000 1.970 29 A HA 0.338 4.658 4.320 -0.000 0.000 0.216 29 A C 1.118 178.891 177.584 0.316 0.000 1.170 29 A CA 0.823 52.954 52.037 0.156 0.000 0.645 29 A CB -0.400 18.654 19.000 0.092 0.000 0.816 29 A HN 0.780 nan 8.150 nan 0.000 0.447 30 G N -1.097 107.875 108.800 0.286 0.000 2.453 30 G HA2 0.549 4.509 3.960 -0.000 0.000 0.323 30 G HA3 0.549 4.509 3.960 -0.000 0.000 0.323 30 G C -0.950 173.971 174.900 0.034 0.000 1.198 30 G CA -0.672 44.531 45.100 0.172 0.000 0.959 30 G HN 0.179 nan 8.290 nan 0.000 0.482 31 L N 1.360 122.462 121.223 -0.201 0.000 2.289 31 L HA 0.316 4.655 4.340 -0.000 0.000 0.285 31 L C -0.512 176.269 176.870 -0.148 0.000 1.049 31 L CA -0.922 53.704 54.840 -0.357 0.000 0.804 31 L CB 1.588 43.409 42.059 -0.397 0.000 1.195 31 L HN 0.355 nan 8.230 nan 0.000 0.428 32 D N 4.469 124.805 120.400 -0.107 0.000 2.317 32 D HA 0.306 4.945 4.640 -0.000 0.000 0.252 32 D C -0.185 176.082 176.300 -0.056 0.000 1.174 32 D CA -0.009 53.956 54.000 -0.059 0.000 0.866 32 D CB 1.436 42.218 40.800 -0.031 0.000 1.127 32 D HN 0.255 nan 8.370 nan 0.000 0.467 33 L N 2.653 123.846 121.223 -0.050 0.000 2.312 33 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 33 L C 0.994 177.835 176.870 -0.049 0.000 1.070 33 L CA -0.582 54.232 54.840 -0.044 0.000 0.805 33 L CB 1.016 43.049 42.059 -0.044 0.000 1.174 33 L HN 0.065 nan 8.230 nan 0.000 0.434 34 R N 1.833 122.298 120.500 -0.059 0.000 2.474 34 R HA 0.579 4.919 4.340 -0.000 0.000 0.295 34 R C -0.389 175.805 176.300 -0.178 0.000 0.980 34 R CA -0.799 55.237 56.100 -0.108 0.000 0.934 34 R CB 1.748 31.994 30.300 -0.090 0.000 1.101 34 R HN 0.714 nan 8.270 nan 0.000 0.469 35 A N 2.084 124.765 122.820 -0.232 0.000 2.438 35 A HA 0.064 4.384 4.320 -0.000 0.000 0.280 35 A C 0.098 177.370 177.584 -0.519 0.000 1.160 35 A CA -0.313 51.571 52.037 -0.255 0.000 0.821 35 A CB 0.041 18.933 19.000 -0.180 0.000 1.101 35 A HN 0.844 nan 8.150 nan 0.000 0.515 36 C N 6.153 125.232 119.300 -0.368 0.000 2.158 36 C HA 0.633 5.093 4.460 -0.000 0.000 0.350 36 C C -0.236 174.669 174.990 -0.142 0.000 1.064 36 C CA -0.386 58.414 59.018 -0.362 0.000 1.507 36 C CB -2.620 25.103 27.740 -0.030 0.000 1.934 36 C HN 0.688 nan 8.230 nan 0.000 0.479 37 L N 5.814 126.935 121.223 -0.171 0.000 2.388 37 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 37 L C 0.796 177.757 176.870 0.152 0.000 0.998 37 L CA -0.606 54.235 54.840 0.002 0.000 0.817 37 L CB 1.654 43.687 42.059 -0.044 0.000 1.338 37 L HN 0.430 nan 8.230 nan 0.000 0.414 38 N N 0.167 118.938 118.700 0.118 0.000 2.250 38 N HA 0.015 4.755 4.740 -0.000 0.000 0.181 38 N C -0.482 175.083 175.510 0.093 0.000 1.017 38 N CA 0.915 54.035 53.050 0.118 0.000 0.866 38 N CB 0.289 38.820 38.487 0.073 0.000 0.985 38 N HN 0.609 nan 8.380 nan 0.000 0.429 39 D N -0.974 119.464 120.400 0.062 0.000 2.570 39 D HA 0.366 5.006 4.640 -0.000 0.000 0.244 39 D C -0.744 175.569 176.300 0.021 0.000 1.178 39 D CA -0.613 53.411 54.000 0.040 0.000 0.881 39 D CB 2.195 43.010 40.800 0.026 0.000 1.453 39 D HN -0.030 nan 8.370 nan 0.000 0.447 40 A N 0.510 123.334 122.820 0.006 0.000 2.466 40 A HA 0.381 4.701 4.320 -0.000 0.000 0.238 40 A C -0.115 177.465 177.584 -0.007 0.000 1.074 40 A CA -0.052 51.977 52.037 -0.014 0.000 0.774 40 A CB 0.431 19.410 19.000 -0.037 0.000 1.015 40 A HN 0.288 nan 8.150 nan 0.000 0.498 41 V N 2.195 122.105 119.914 -0.005 0.000 2.444 41 V HA 0.310 4.430 4.120 -0.000 0.000 0.294 41 V C -0.180 175.923 176.094 0.016 0.000 1.022 41 V CA -0.484 61.823 62.300 0.012 0.000 0.850 41 V CB 1.473 33.312 31.823 0.026 0.000 0.992 41 V HN 0.996 nan 8.190 nan 0.000 0.426 42 E N 4.527 124.736 120.200 0.015 0.000 2.194 42 E HA 0.364 4.714 4.350 -0.000 0.000 0.284 42 E C -1.008 175.626 176.600 0.056 0.000 1.035 42 E CA -0.022 56.390 56.400 0.020 0.000 0.836 42 E CB 0.968 30.671 29.700 0.006 0.000 1.070 42 E HN 0.582 nan 8.360 nan 0.000 0.401 43 L N 4.200 125.482 121.223 0.097 0.000 2.277 43 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 43 L C -0.259 176.674 176.870 0.104 0.000 1.028 43 L CA -0.683 54.224 54.840 0.113 0.000 0.835 43 L CB 0.961 43.110 42.059 0.151 0.000 1.215 43 L HN 0.689 nan 8.230 nan 0.000 0.425 44 A N 7.104 129.972 122.820 0.079 0.000 2.366 44 A HA 0.538 4.858 4.320 -0.000 0.000 0.249 44 A C -2.349 175.275 177.584 0.067 0.000 1.084 44 A CA -1.209 50.868 52.037 0.066 0.000 0.794 44 A CB -0.225 18.807 19.000 0.054 0.000 1.034 44 A HN 0.501 nan 8.150 nan 0.000 0.491 45 P HA 0.173 nan 4.420 nan 0.000 0.261 45 P C 1.044 178.386 177.300 0.070 0.000 1.173 45 P CA 2.036 65.155 63.100 0.031 0.000 0.760 45 P CB 0.443 32.153 31.700 0.018 0.000 0.783 46 G N 1.834 110.692 108.800 0.098 0.000 2.234 46 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.260 46 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.260 46 G C 0.051 175.141 174.900 0.317 0.000 0.987 46 G CA -0.030 45.217 45.100 0.244 0.000 0.625 46 G HN 0.506 nan 8.290 nan 0.000 0.532 47 D N 0.658 121.194 120.400 0.225 0.000 2.312 47 D HA 0.639 5.279 4.640 -0.000 0.000 0.248 47 D C 0.357 176.823 176.300 0.277 0.000 1.086 47 D CA 0.492 54.609 54.000 0.195 0.000 0.948 47 D CB 1.192 42.063 40.800 0.118 0.000 1.162 47 D HN 0.075 nan 8.370 nan 0.000 0.446 48 T N 0.230 114.885 114.554 0.169 0.000 2.863 48 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 48 T C -0.435 174.314 174.700 0.082 0.000 1.009 48 T CA -0.562 61.622 62.100 0.140 0.000 0.989 48 T CB 1.730 70.618 68.868 0.032 0.000 1.004 48 T HN 0.207 nan 8.240 nan 0.000 0.455 49 T N 2.318 116.918 114.554 0.078 0.000 2.912 49 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 49 T C -1.457 173.266 174.700 0.038 0.000 1.052 49 T CA -0.623 61.508 62.100 0.051 0.000 0.996 49 T CB 1.036 69.937 68.868 0.055 0.000 1.070 49 T HN 0.366 nan 8.240 nan 0.000 0.465 50 L N 6.033 127.270 121.223 0.024 0.000 2.278 50 L HA 0.601 4.941 4.340 -0.000 0.000 0.287 50 L C -0.734 176.144 176.870 0.014 0.000 1.072 50 L CA -0.037 54.812 54.840 0.016 0.000 0.819 50 L CB 0.694 42.760 42.059 0.012 0.000 1.176 50 L HN 0.467 nan 8.230 nan 0.000 0.435 51 V N 8.050 127.969 119.914 0.008 0.000 2.370 51 V HA 0.426 4.546 4.120 -0.000 0.000 0.279 51 V C -2.025 174.065 176.094 -0.005 0.000 1.029 51 V CA -1.677 60.621 62.300 -0.003 0.000 0.870 51 V CB 1.276 33.092 31.823 -0.013 0.000 0.984 51 V HN 0.693 nan 8.190 nan 0.000 0.451 52 P HA 0.167 nan 4.420 nan 0.000 0.271 52 P C 0.849 178.141 177.300 -0.013 0.000 1.218 52 P CA -0.064 63.040 63.100 0.006 0.000 0.780 52 P CB 0.574 32.285 31.700 0.018 0.000 0.901 53 T N -2.252 112.307 114.554 0.008 0.000 3.037 53 T HA 0.218 4.568 4.350 -0.000 0.000 0.251 53 T C 1.437 176.158 174.700 0.036 0.000 1.079 53 T CA 0.510 62.613 62.100 0.004 0.000 1.067 53 T CB -0.885 67.995 68.868 0.021 0.000 0.948 53 T HN 0.627 nan 8.240 nan 0.000 0.496 54 G N 1.595 110.427 108.800 0.053 0.000 2.168 54 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.257 54 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.257 54 G C -0.126 174.815 174.900 0.069 0.000 0.997 54 G CA 0.729 45.874 45.100 0.076 0.000 0.708 54 G HN 1.090 nan 8.290 nan 0.000 0.520 55 L N -3.692 117.569 121.223 0.064 0.000 2.359 55 L HA 1.060 5.400 4.340 -0.000 0.000 0.256 55 L C -0.273 176.639 176.870 0.070 0.000 1.026 55 L CA -1.045 53.833 54.840 0.063 0.000 0.828 55 L CB 1.721 43.820 42.059 0.067 0.000 1.406 55 L HN 1.066 nan 8.230 nan 0.000 0.413 56 A N 1.994 124.852 122.820 0.063 0.000 2.371 56 A HA 0.894 5.214 4.320 -0.000 0.000 0.311 56 A C -0.593 177.044 177.584 0.089 0.000 1.068 56 A CA -0.546 51.528 52.037 0.063 0.000 0.744 56 A CB 1.085 20.084 19.000 -0.002 0.000 1.239 56 A HN 1.122 nan 8.150 nan 0.000 0.435 57 I N -0.777 119.876 120.570 0.138 0.000 2.910 57 I HA 0.612 4.782 4.170 -0.000 0.000 0.310 57 I C -0.409 175.840 176.117 0.220 0.000 1.043 57 I CA -0.677 60.725 61.300 0.170 0.000 1.053 57 I CB 2.191 40.321 38.000 0.216 0.000 1.242 57 I HN 0.794 nan 8.210 nan 0.000 0.452 58 H N 4.526 123.640 119.070 0.074 0.000 2.953 58 H HA 0.449 5.005 4.556 -0.000 0.000 0.290 58 H C -0.044 175.328 175.328 0.074 0.000 1.113 58 H CA -0.574 55.512 56.048 0.064 0.000 1.454 58 H CB 1.721 31.496 29.762 0.022 0.000 1.525 58 H HN 0.797 nan 8.280 nan 0.000 0.505 59 I N 3.893 124.470 120.570 0.012 0.000 2.179 59 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 59 I C 2.018 177.991 176.117 -0.241 0.000 1.088 59 I CA 1.813 63.093 61.300 -0.033 0.000 1.357 59 I CB -0.141 37.934 38.000 0.126 0.000 1.051 59 I HN 0.862 nan 8.210 nan 0.000 0.409 60 A N -0.564 122.011 122.820 -0.408 0.000 3.261 60 A HA -0.306 4.014 4.320 -0.000 0.000 0.240 60 A C 0.964 178.458 177.584 -0.150 0.000 0.644 60 A CA 1.293 53.035 52.037 -0.492 0.000 1.228 60 A CB -1.883 16.700 19.000 -0.696 0.000 1.281 60 A HN 0.478 nan 8.150 nan 0.000 0.685 61 D N 0.800 121.143 120.400 -0.096 0.000 2.339 61 D HA 0.449 5.089 4.640 -0.000 0.000 0.241 61 D C -0.970 175.326 176.300 -0.007 0.000 1.183 61 D CA -1.364 52.612 54.000 -0.040 0.000 0.859 61 D CB 1.130 41.907 40.800 -0.037 0.000 1.067 61 D HN 0.307 nan 8.370 nan 0.000 0.484 62 P HA -0.095 nan 4.420 nan 0.000 0.234 62 P C 0.752 178.060 177.300 0.013 0.000 1.167 62 P CA 0.463 63.572 63.100 0.014 0.000 0.763 62 P CB 0.077 31.784 31.700 0.011 0.000 0.835 63 S N -1.804 113.903 115.700 0.010 0.000 2.631 63 S HA 0.176 4.646 4.470 -0.000 0.000 0.217 63 S C 0.431 175.047 174.600 0.028 0.000 0.958 63 S CA -0.277 57.931 58.200 0.013 0.000 0.920 63 S CB -0.676 62.529 63.200 0.007 0.000 0.776 63 S HN 0.027 nan 8.310 nan 0.000 0.517 64 L N 0.928 122.176 121.223 0.041 0.000 2.422 64 L HA 0.851 5.191 4.340 -0.000 0.000 0.264 64 L C -0.703 176.223 176.870 0.093 0.000 0.984 64 L CA -0.405 54.481 54.840 0.077 0.000 0.819 64 L CB 1.888 44.001 42.059 0.089 0.000 1.330 64 L HN 0.193 nan 8.230 nan 0.000 0.410 65 A N 2.600 125.483 122.820 0.104 0.000 2.527 65 A HA 1.012 5.332 4.320 -0.000 0.000 0.293 65 A C -1.448 176.159 177.584 0.039 0.000 1.117 65 A CA -0.111 51.969 52.037 0.071 0.000 0.723 65 A CB 1.637 20.650 19.000 0.022 0.000 1.313 65 A HN 1.003 nan 8.150 nan 0.000 0.411 66 A N 0.457 123.227 122.820 -0.084 0.000 2.337 66 A HA 0.849 5.168 4.320 -0.000 0.000 0.331 66 A C -0.602 176.848 177.584 -0.223 0.000 1.137 66 A CA -0.476 51.356 52.037 -0.341 0.000 0.807 66 A CB 0.924 19.497 19.000 -0.712 0.000 1.250 66 A HN 0.801 nan 8.150 nan 0.000 0.468 67 M N 2.098 121.557 119.600 -0.235 0.000 2.197 67 M HA 0.382 4.861 4.480 -0.000 0.000 0.301 67 M C -0.843 175.364 176.300 -0.154 0.000 0.987 67 M CA 0.148 55.358 55.300 -0.149 0.000 0.921 67 M CB 1.852 34.396 32.600 -0.093 0.000 1.569 67 M HN 0.691 nan 8.290 nan 0.000 0.431 68 M N 4.576 124.100 119.600 -0.127 0.000 2.180 68 M HA 0.562 5.042 4.480 -0.000 0.000 0.358 68 M C -0.995 175.266 176.300 -0.065 0.000 1.233 68 M CA -0.093 55.146 55.300 -0.101 0.000 1.114 68 M CB 0.738 33.284 32.600 -0.090 0.000 1.594 68 M HN 0.572 nan 8.290 nan 0.000 0.467 69 L N 3.279 124.471 121.223 -0.052 0.000 2.350 69 L HA 0.646 4.986 4.340 -0.000 0.000 0.260 69 L C -2.415 174.440 176.870 -0.025 0.000 1.015 69 L CA -2.313 52.508 54.840 -0.030 0.000 0.821 69 L CB 2.088 44.132 42.059 -0.026 0.000 1.370 69 L HN 0.362 nan 8.230 nan 0.000 0.416 70 P HA 0.117 nan 4.420 nan 0.000 0.269 70 P C -1.004 176.283 177.300 -0.022 0.000 1.217 70 P CA -0.169 62.916 63.100 -0.025 0.000 0.783 70 P CB 0.432 32.118 31.700 -0.023 0.000 0.898 71 R N 0.739 121.223 120.500 -0.027 0.000 2.459 71 R HA 0.216 4.556 4.340 -0.000 0.000 0.281 71 R C 1.587 177.887 176.300 -0.001 0.000 1.050 71 R CA -0.283 55.810 56.100 -0.012 0.000 1.055 71 R CB 0.421 30.714 30.300 -0.011 0.000 1.045 71 R HN 0.439 nan 8.270 nan 0.000 0.495 72 S N 1.697 117.405 115.700 0.012 0.000 2.368 72 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 72 S C 1.884 176.522 174.600 0.063 0.000 1.030 72 S CA 1.828 60.043 58.200 0.025 0.000 0.999 72 S CB -0.228 62.980 63.200 0.012 0.000 0.844 72 S HN 0.828 nan 8.310 nan 0.000 0.459 73 G N 1.262 110.102 108.800 0.066 0.000 2.404 73 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 73 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 73 G C 1.420 176.403 174.900 0.138 0.000 1.174 73 G CA 0.736 45.904 45.100 0.113 0.000 0.780 73 G HN 0.502 nan 8.290 nan 0.000 0.537 74 L N 0.822 122.083 121.223 0.063 0.000 2.046 74 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 74 L C 3.159 180.000 176.870 -0.049 0.000 1.077 74 L CA 1.087 55.919 54.840 -0.012 0.000 0.747 74 L CB -0.611 41.359 42.059 -0.148 0.000 0.896 74 L HN 0.328 nan 8.230 nan 0.000 0.432 75 G N -1.213 107.563 108.800 -0.039 0.000 2.414 75 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.215 75 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.215 75 G C 1.390 176.268 174.900 -0.036 0.000 1.188 75 G CA 1.072 46.135 45.100 -0.062 0.000 0.783 75 G HN 0.405 nan 8.290 nan 0.000 0.537 76 H N 0.718 119.751 119.070 -0.063 0.000 2.299 76 H HA 0.109 4.664 4.556 -0.000 0.000 0.302 76 H C 2.477 177.750 175.328 -0.091 0.000 1.078 76 H CA 1.969 57.978 56.048 -0.066 0.000 1.323 76 H CB -0.044 29.691 29.762 -0.044 0.000 1.381 76 H HN 0.302 nan 8.280 nan 0.000 0.498 77 K N -1.217 119.034 120.400 -0.248 0.000 2.137 77 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 77 K C 1.315 177.615 176.600 -0.500 0.000 1.052 77 K CA 1.061 57.099 56.287 -0.415 0.000 0.961 77 K CB 0.234 32.579 32.500 -0.260 0.000 0.741 77 K HN 0.536 nan 8.250 nan 0.000 0.452 78 H N -1.324 117.640 119.070 -0.177 0.000 2.893 78 H HA 0.147 4.703 4.556 -0.000 0.000 0.270 78 H C 0.792 175.962 175.328 -0.262 0.000 1.095 78 H CA 0.601 56.541 56.048 -0.181 0.000 1.186 78 H CB 1.385 31.026 29.762 -0.201 0.000 1.562 78 H HN 0.390 nan 8.280 nan 0.000 0.536 79 G N 2.142 110.827 108.800 -0.192 0.000 2.179 79 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 79 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 79 G C 0.063 174.749 174.900 -0.357 0.000 1.010 79 G CA 0.091 45.026 45.100 -0.276 0.000 0.736 79 G HN 0.212 nan 8.290 nan 0.000 0.513 80 I N 1.432 121.790 120.570 -0.352 0.000 2.287 80 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 80 I C 1.014 176.979 176.117 -0.253 0.000 1.069 80 I CA -0.830 60.225 61.300 -0.408 0.000 1.237 80 I CB 0.138 37.705 38.000 -0.720 0.000 1.418 80 I HN 0.255 nan 8.210 nan 0.000 0.481 81 V N 5.345 125.143 119.914 -0.194 0.000 3.204 81 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 81 V C -0.395 175.736 176.094 0.062 0.000 1.324 81 V CA -1.038 61.220 62.300 -0.068 0.000 1.042 81 V CB 2.189 33.968 31.823 -0.074 0.000 1.167 81 V HN 0.328 nan 8.190 nan 0.000 0.478 82 L N 0.691 122.001 121.223 0.145 0.000 2.317 82 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 82 L C 1.591 178.622 176.870 0.268 0.000 1.024 82 L CA -0.002 54.931 54.840 0.156 0.000 0.810 82 L CB 1.638 43.738 42.059 0.067 0.000 1.240 82 L HN 0.944 nan 8.230 nan 0.000 0.427 83 G N 1.521 110.429 108.800 0.179 0.000 2.443 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 83 G C 0.953 175.774 174.900 -0.131 0.000 1.131 83 G CA 0.490 45.573 45.100 -0.029 0.000 0.775 83 G HN 0.775 nan 8.290 nan 0.000 0.547 84 N N 0.350 119.021 118.700 -0.049 0.000 2.280 84 N HA 0.142 4.882 4.740 -0.000 0.000 0.192 84 N C 1.409 176.903 175.510 -0.026 0.000 1.109 84 N CA 0.269 53.282 53.050 -0.061 0.000 0.855 84 N CB 0.245 38.696 38.487 -0.059 0.000 0.974 84 N HN 0.391 nan 8.380 nan 0.000 0.482 85 L N -2.654 118.585 121.223 0.028 0.000 3.153 85 L HA -0.260 4.080 4.340 -0.000 0.000 0.369 85 L C -0.604 176.283 176.870 0.029 0.000 3.110 85 L CA 1.438 56.316 54.840 0.063 0.000 2.423 85 L CB -1.413 40.675 42.059 0.048 0.000 2.474 85 L HN 0.096 nan 8.230 nan 0.000 0.797 86 V N -0.182 119.731 119.914 -0.002 0.000 2.638 86 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 86 V C 0.387 176.456 176.094 -0.041 0.000 1.052 86 V CA 0.081 62.369 62.300 -0.021 0.000 0.885 86 V CB 1.636 33.446 31.823 -0.022 0.000 0.999 86 V HN 0.273 nan 8.190 nan 0.000 0.424 87 G N 3.812 112.577 108.800 -0.057 0.000 2.356 87 G HA2 0.549 4.509 3.960 -0.000 0.000 0.312 87 G HA3 0.549 4.509 3.960 -0.000 0.000 0.312 87 G C -1.005 173.835 174.900 -0.100 0.000 1.096 87 G CA -0.343 44.709 45.100 -0.081 0.000 0.950 87 G HN 0.542 nan 8.290 nan 0.000 0.428 88 L N 4.552 125.715 121.223 -0.100 0.000 2.265 88 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 88 L C -0.530 176.263 176.870 -0.128 0.000 1.058 88 L CA -0.841 53.940 54.840 -0.098 0.000 0.809 88 L CB 0.931 42.948 42.059 -0.070 0.000 1.179 88 L HN 0.286 nan 8.230 nan 0.000 0.429 89 I N 5.112 125.610 120.570 -0.119 0.000 2.330 89 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 89 I C -0.003 176.102 176.117 -0.020 0.000 1.001 89 I CA -0.572 60.660 61.300 -0.113 0.000 1.193 89 I CB 0.678 38.629 38.000 -0.083 0.000 1.345 89 I HN 0.567 nan 8.210 nan 0.000 0.461 90 N N 3.480 122.183 118.700 0.005 0.000 2.503 90 N HA 0.061 4.801 4.740 -0.000 0.000 0.267 90 N C 1.350 176.947 175.510 0.144 0.000 1.214 90 N CA -0.004 53.087 53.050 0.070 0.000 0.959 90 N CB 1.243 39.775 38.487 0.075 0.000 1.142 90 N HN 0.620 nan 8.380 nan 0.000 0.455 91 S N 0.084 115.854 115.700 0.117 0.000 2.419 91 S HA -0.195 4.275 4.470 -0.000 0.000 0.235 91 S C 0.834 175.546 174.600 0.188 0.000 1.019 91 S CA 1.311 59.582 58.200 0.119 0.000 0.982 91 S CB -0.158 63.079 63.200 0.062 0.000 0.789 91 S HN 0.712 nan 8.310 nan 0.000 0.490 92 D N -0.852 119.674 120.400 0.209 0.000 2.340 92 D HA 0.045 4.685 4.640 -0.000 0.000 0.217 92 D C 0.081 176.518 176.300 0.229 0.000 1.081 92 D CA -0.653 53.496 54.000 0.249 0.000 0.842 92 D CB -0.843 40.052 40.800 0.158 0.000 0.934 92 D HN 0.594 nan 8.370 nan 0.000 0.511 93 Y N 1.460 121.834 120.300 0.124 0.000 2.402 93 Y HA 0.197 4.747 4.550 -0.000 0.000 0.333 93 Y C 0.860 176.811 175.900 0.085 0.000 1.076 93 Y CA 0.330 58.475 58.100 0.076 0.000 1.299 93 Y CB 0.915 39.411 38.460 0.060 0.000 1.197 93 Y HN -0.154 nan 8.280 nan 0.000 0.517 94 Q N 4.205 123.660 119.800 -0.576 0.000 2.118 94 Q HA 0.236 4.576 4.340 -0.000 0.000 0.219 94 Q C 0.577 176.219 176.000 -0.597 0.000 0.794 94 Q CA -0.146 55.383 55.803 -0.458 0.000 1.035 94 Q CB 1.271 29.783 28.738 -0.377 0.000 1.177 94 Q HN 0.914 nan 8.270 nan 0.000 0.478 95 G N 0.818 108.879 108.800 -1.231 0.000 2.621 95 G HA2 0.085 4.045 3.960 -0.000 0.000 0.271 95 G HA3 0.085 4.045 3.960 -0.000 0.000 0.271 95 G C -0.488 174.275 174.900 -0.228 0.000 1.236 95 G CA -0.357 44.340 45.100 -0.672 0.000 0.958 95 G HN 0.140 nan 8.290 nan 0.000 0.512 96 Q N -0.694 119.108 119.800 0.004 0.000 2.286 96 Q HA 0.081 4.420 4.340 -0.000 0.000 0.290 96 Q C 0.012 176.158 176.000 0.242 0.000 1.049 96 Q CA -0.082 55.783 55.803 0.104 0.000 0.923 96 Q CB 0.235 29.018 28.738 0.075 0.000 1.183 96 Q HN 0.336 nan 8.270 nan 0.000 0.383 97 L N 4.983 126.328 121.223 0.204 0.000 2.410 97 L HA 0.130 4.470 4.340 -0.000 0.000 0.273 97 L C -0.103 176.816 176.870 0.081 0.000 1.144 97 L CA 0.057 54.992 54.840 0.159 0.000 0.863 97 L CB 0.381 42.505 42.059 0.109 0.000 1.140 97 L HN 0.639 nan 8.230 nan 0.000 0.463 98 M N 5.023 124.650 119.600 0.044 0.000 2.535 98 M HA 0.521 5.001 4.480 -0.000 0.000 0.314 98 M C -0.515 175.780 176.300 -0.009 0.000 1.153 98 M CA -0.546 54.766 55.300 0.020 0.000 0.924 98 M CB 2.166 34.781 32.600 0.025 0.000 1.710 98 M HN 0.331 nan 8.290 nan 0.000 0.451 99 I N 0.847 121.412 120.570 -0.009 0.000 2.362 99 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 99 I C 0.372 176.488 176.117 -0.002 0.000 0.994 99 I CA -0.576 60.716 61.300 -0.014 0.000 1.158 99 I CB 1.814 39.803 38.000 -0.017 0.000 1.315 99 I HN 0.643 nan 8.210 nan 0.000 0.451 100 S N 6.272 121.971 115.700 -0.002 0.000 2.416 100 S HA 0.320 4.790 4.470 -0.000 0.000 0.302 100 S C -0.296 174.336 174.600 0.053 0.000 1.120 100 S CA -0.494 57.715 58.200 0.015 0.000 1.067 100 S CB -0.052 63.146 63.200 -0.004 0.000 1.057 100 S HN 0.363 nan 8.310 nan 0.000 0.518 101 V N 7.097 127.049 119.914 0.065 0.000 2.383 101 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 101 V C -0.291 175.907 176.094 0.174 0.000 1.036 101 V CA -0.755 61.596 62.300 0.084 0.000 0.889 101 V CB 0.724 32.573 31.823 0.044 0.000 0.985 101 V HN 0.897 nan 8.190 nan 0.000 0.459 102 W N 6.113 127.384 121.300 -0.048 0.000 2.600 102 W HA 0.492 5.152 4.660 -0.000 0.000 0.325 102 W C -0.361 176.125 176.519 -0.056 0.000 1.034 102 W CA -1.431 55.889 57.345 -0.040 0.000 1.226 102 W CB 1.344 30.783 29.460 -0.036 0.000 1.379 102 W HN 0.511 nan 8.180 nan 0.000 0.466 103 N N 5.405 124.005 118.700 -0.168 0.000 2.521 103 N HA 0.089 4.829 4.740 -0.000 0.000 0.236 103 N C 0.985 176.053 175.510 -0.736 0.000 1.067 103 N CA -0.122 52.709 53.050 -0.365 0.000 0.939 103 N CB 0.528 38.959 38.487 -0.093 0.000 1.201 103 N HN 0.684 nan 8.380 nan 0.000 0.511 104 R N 1.614 121.464 120.500 -1.083 0.000 2.317 104 R HA 0.297 4.637 4.340 -0.000 0.000 0.208 104 R C 0.912 176.921 176.300 -0.485 0.000 0.914 104 R CA -0.282 55.108 56.100 -1.183 0.000 1.060 104 R CB 0.204 29.592 30.300 -1.520 0.000 1.015 104 R HN 0.312 nan 8.270 nan 0.000 0.498 105 G N 0.335 108.932 108.800 -0.339 0.000 2.857 105 G HA2 0.193 4.153 3.960 -0.000 0.000 0.217 105 G HA3 0.193 4.153 3.960 -0.000 0.000 0.217 105 G C -0.258 174.577 174.900 -0.108 0.000 1.357 105 G CA -0.585 44.398 45.100 -0.195 0.000 1.033 105 G HN 0.134 nan 8.290 nan 0.000 0.571 106 Q N -0.522 119.234 119.800 -0.074 0.000 2.246 106 Q HA 0.236 4.576 4.340 -0.000 0.000 0.222 106 Q C -0.679 175.312 176.000 -0.015 0.000 0.851 106 Q CA 0.194 55.975 55.803 -0.037 0.000 0.945 106 Q CB 1.089 29.806 28.738 -0.035 0.000 1.122 106 Q HN 0.373 nan 8.270 nan 0.000 0.508 107 D N -0.149 120.246 120.400 -0.009 0.000 2.308 107 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 107 D C -0.674 175.670 176.300 0.074 0.000 1.059 107 D CA -0.197 53.821 54.000 0.031 0.000 0.830 107 D CB 1.889 42.713 40.800 0.040 0.000 1.161 107 D HN -0.132 nan 8.370 nan 0.000 0.494 108 S N 1.759 117.502 115.700 0.072 0.000 2.558 108 S HA 0.130 4.600 4.470 -0.000 0.000 0.291 108 S C -0.593 174.105 174.600 0.162 0.000 1.306 108 S CA 0.104 58.361 58.200 0.095 0.000 1.056 108 S CB 0.006 63.238 63.200 0.053 0.000 0.836 108 S HN 0.360 nan 8.310 nan 0.000 0.504 109 F N 2.582 122.529 119.950 -0.004 0.000 2.569 109 F HA 0.413 4.940 4.527 -0.000 0.000 0.312 109 F C -0.265 175.523 175.800 -0.020 0.000 1.109 109 F CA -0.509 57.484 58.000 -0.012 0.000 0.919 109 F CB 1.843 40.831 39.000 -0.021 0.000 1.211 109 F HN 0.418 nan 8.300 nan 0.000 0.446 110 T N 7.097 121.278 114.554 -0.622 0.000 2.733 110 T HA 0.461 4.811 4.350 -0.000 0.000 0.294 110 T C 0.089 174.486 174.700 -0.505 0.000 0.956 110 T CA -0.240 61.609 62.100 -0.419 0.000 0.987 110 T CB 0.239 68.905 68.868 -0.336 0.000 0.920 110 T HN 0.357 nan 8.240 nan 0.000 0.470 111 I N 4.317 124.836 120.570 -0.084 0.000 2.322 111 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 111 I C 0.690 176.781 176.117 -0.044 0.000 1.060 111 I CA -0.649 60.678 61.300 0.045 0.000 1.309 111 I CB 0.522 38.596 38.000 0.124 0.000 1.415 111 I HN 0.348 nan 8.210 nan 0.000 0.492 112 Q N 7.634 127.392 119.800 -0.069 0.000 2.299 112 Q HA 0.345 4.685 4.340 -0.000 0.000 0.246 112 Q C -2.260 173.702 176.000 -0.062 0.000 0.935 112 Q CA -1.957 53.810 55.803 -0.062 0.000 0.887 112 Q CB 0.649 29.349 28.738 -0.064 0.000 1.223 112 Q HN 0.291 nan 8.270 nan 0.000 0.439 113 P HA -0.005 nan 4.420 nan 0.000 0.265 113 P C 0.633 177.846 177.300 -0.144 0.000 1.193 113 P CA 0.986 64.015 63.100 -0.119 0.000 0.765 113 P CB 0.348 32.122 31.700 0.123 0.000 0.823 114 G N 1.565 110.054 108.800 -0.518 0.000 2.205 114 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.261 114 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.261 114 G C 0.259 175.091 174.900 -0.112 0.000 0.980 114 G CA 0.103 45.039 45.100 -0.274 0.000 0.632 114 G HN 0.626 nan 8.290 nan 0.000 0.533 115 E N 0.734 120.874 120.200 -0.100 0.000 2.392 115 E HA 0.389 4.739 4.350 -0.000 0.000 0.264 115 E C 0.727 177.300 176.600 -0.045 0.000 1.024 115 E CA -0.562 55.815 56.400 -0.039 0.000 0.903 115 E CB 0.238 29.934 29.700 -0.007 0.000 0.963 115 E HN 0.369 nan 8.360 nan 0.000 0.432 116 R N 4.533 125.022 120.500 -0.019 0.000 2.441 116 R HA 0.086 4.426 4.340 -0.000 0.000 0.300 116 R C 0.422 176.711 176.300 -0.018 0.000 1.284 116 R CA -0.145 55.943 56.100 -0.021 0.000 1.069 116 R CB 0.070 30.365 30.300 -0.008 0.000 1.087 116 R HN 0.577 nan 8.270 nan 0.000 0.519 117 I N 1.215 121.768 120.570 -0.028 0.000 3.941 117 I HA 0.187 4.357 4.170 -0.000 0.000 0.321 117 I C 0.122 176.214 176.117 -0.043 0.000 1.284 117 I CA 0.382 61.665 61.300 -0.028 0.000 1.226 117 I CB 0.591 38.582 38.000 -0.016 0.000 1.045 117 I HN 0.563 nan 8.210 nan 0.000 0.420 118 A N -0.160 122.636 122.820 -0.039 0.000 2.581 118 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 118 A C -1.397 176.162 177.584 -0.041 0.000 1.119 118 A CA -0.637 51.376 52.037 -0.040 0.000 0.670 118 A CB 0.963 19.939 19.000 -0.040 0.000 1.280 118 A HN 0.173 nan 8.150 nan 0.000 0.425 119 Q N -0.357 119.417 119.800 -0.044 0.000 2.528 119 Q HA 0.869 5.209 4.340 -0.000 0.000 0.289 119 Q C -1.152 174.803 176.000 -0.074 0.000 1.091 119 Q CA -0.853 54.919 55.803 -0.051 0.000 0.797 119 Q CB 2.133 30.853 28.738 -0.029 0.000 1.466 119 Q HN 0.819 nan 8.270 nan 0.000 0.436 120 M N 2.396 121.936 119.600 -0.099 0.000 2.326 120 M HA 0.535 5.015 4.480 -0.000 0.000 0.292 120 M C -1.706 174.488 176.300 -0.175 0.000 1.081 120 M CA -0.839 54.356 55.300 -0.174 0.000 0.919 120 M CB 2.215 34.678 32.600 -0.229 0.000 1.634 120 M HN 0.828 nan 8.290 nan 0.000 0.451 121 I N -0.079 120.369 120.570 -0.203 0.000 2.648 121 I HA 0.625 4.794 4.170 -0.000 0.000 0.304 121 I C -1.701 174.233 176.117 -0.305 0.000 1.009 121 I CA -0.676 60.567 61.300 -0.095 0.000 1.114 121 I CB 1.721 39.722 38.000 0.002 0.000 1.293 121 I HN 0.558 nan 8.210 nan 0.000 0.449 122 F N 4.652 124.648 119.950 0.077 0.000 2.427 122 F HA 0.621 5.148 4.527 -0.000 0.000 0.346 122 F C 0.153 175.978 175.800 0.041 0.000 1.120 122 F CA -0.700 57.334 58.000 0.056 0.000 1.033 122 F CB 1.994 41.035 39.000 0.068 0.000 1.126 122 F HN 0.404 nan 8.300 nan 0.000 0.462 123 V N 1.499 121.503 119.914 0.150 0.000 2.823 123 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 123 V C -2.878 173.266 176.094 0.084 0.000 1.072 123 V CA -3.125 59.231 62.300 0.094 0.000 0.937 123 V CB 1.806 33.654 31.823 0.042 0.000 1.013 123 V HN 0.405 nan 8.190 nan 0.000 0.430 124 P HA 0.400 nan 4.420 nan 0.000 0.271 124 P C -0.499 176.820 177.300 0.031 0.000 1.216 124 P CA -0.016 63.111 63.100 0.044 0.000 0.776 124 P CB 1.070 32.788 31.700 0.031 0.000 0.881 125 V N 0.694 120.623 119.914 0.026 0.000 2.914 125 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 125 V C -0.603 175.496 176.094 0.008 0.000 1.084 125 V CA -1.030 61.279 62.300 0.015 0.000 0.963 125 V CB 2.209 34.041 31.823 0.014 0.000 1.025 125 V HN 0.175 nan 8.190 nan 0.000 0.432 126 V N 3.204 123.119 119.914 0.002 0.000 2.435 126 V HA 0.434 4.554 4.120 -0.000 0.000 0.290 126 V C -0.011 176.073 176.094 -0.016 0.000 1.030 126 V CA -0.349 61.949 62.300 -0.005 0.000 0.881 126 V CB 1.472 33.294 31.823 -0.002 0.000 0.983 126 V HN 1.012 nan 8.190 nan 0.000 0.445 127 Q N 3.066 122.851 119.800 -0.025 0.000 2.322 127 Q HA 0.595 4.935 4.340 -0.000 0.000 0.256 127 Q C 0.017 175.977 176.000 -0.068 0.000 0.960 127 Q CA -0.292 55.483 55.803 -0.048 0.000 0.934 127 Q CB 1.671 30.383 28.738 -0.043 0.000 1.200 127 Q HN 0.897 nan 8.270 nan 0.000 0.435 128 A N 3.396 126.151 122.820 -0.109 0.000 2.354 128 A HA 0.271 4.591 4.320 -0.000 0.000 0.269 128 A C -0.373 177.068 177.584 -0.238 0.000 1.109 128 A CA -0.330 51.623 52.037 -0.140 0.000 0.800 128 A CB 0.671 19.583 19.000 -0.147 0.000 1.045 128 A HN 0.764 nan 8.150 nan 0.000 0.489 129 E N 2.140 122.250 120.200 -0.151 0.000 2.176 129 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 129 E C -1.403 175.196 176.600 -0.001 0.000 0.893 129 E CA -0.415 55.901 56.400 -0.140 0.000 0.761 129 E CB 0.786 30.460 29.700 -0.045 0.000 1.133 129 E HN 0.585 nan 8.360 nan 0.000 0.409 130 F N 3.126 123.091 119.950 0.024 0.000 2.484 130 F HA 0.130 4.657 4.527 -0.000 0.000 0.360 130 F C 0.861 176.682 175.800 0.034 0.000 1.101 130 F CA -0.483 57.536 58.000 0.032 0.000 1.251 130 F CB 0.716 39.735 39.000 0.032 0.000 1.132 130 F HN 0.445 nan 8.300 nan 0.000 0.570 131 N N 4.061 122.912 118.700 0.251 0.000 2.569 131 N HA 0.265 5.004 4.740 -0.000 0.000 0.254 131 N C -1.367 174.210 175.510 0.112 0.000 1.004 131 N CA -0.600 52.538 53.050 0.146 0.000 0.904 131 N CB 0.629 39.187 38.487 0.119 0.000 1.165 131 N HN 0.310 nan 8.380 nan 0.000 0.513 132 L N 3.189 124.459 121.223 0.078 0.000 2.462 132 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 132 L C 0.127 177.003 176.870 0.010 0.000 1.166 132 L CA -0.025 54.831 54.840 0.027 0.000 0.880 132 L CB 0.347 42.414 42.059 0.014 0.000 1.142 132 L HN 0.416 nan 8.230 nan 0.000 0.473 133 V N 0.605 120.502 119.914 -0.028 0.000 3.007 133 V HA 0.588 4.707 4.120 -0.000 0.000 0.311 133 V C 0.500 176.508 176.094 -0.143 0.000 1.120 133 V CA -0.718 61.546 62.300 -0.060 0.000 0.980 133 V CB 1.982 33.789 31.823 -0.027 0.000 1.033 133 V HN 0.607 nan 8.190 nan 0.000 0.429 134 E N 0.767 120.891 120.200 -0.128 0.000 2.122 134 E HA 0.164 4.514 4.350 -0.000 0.000 0.190 134 E C -0.046 176.416 176.600 -0.229 0.000 0.977 134 E CA 1.255 57.566 56.400 -0.149 0.000 0.820 134 E CB 0.255 29.901 29.700 -0.091 0.000 0.770 134 E HN 0.884 nan 8.360 nan 0.000 0.462 135 D N -1.921 118.341 120.400 -0.230 0.000 2.756 135 D HA 0.222 4.862 4.640 -0.000 0.000 0.226 135 D C -0.780 175.399 176.300 -0.202 0.000 1.186 135 D CA -0.531 53.311 54.000 -0.262 0.000 0.845 135 D CB 1.134 41.867 40.800 -0.111 0.000 1.610 135 D HN -0.103 nan 8.370 nan 0.000 0.465 136 F N 0.342 120.287 119.950 -0.009 0.000 2.368 136 F HA 0.218 4.745 4.527 -0.000 0.000 0.308 136 F C 1.492 177.291 175.800 -0.003 0.000 1.198 136 F CA -0.630 57.366 58.000 -0.006 0.000 1.130 136 F CB 0.819 39.814 39.000 -0.008 0.000 1.300 136 F HN 0.061 nan 8.300 nan 0.000 0.537 137 D N 0.000 120.531 120.400 0.218 0.000 6.856 137 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 137 D CA 0.000 54.066 54.000 0.111 0.000 0.868 137 D CB 0.000 40.843 40.800 0.072 0.000 0.688 137 D HN 0.000 nan 8.370 nan 0.000 0.683