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 1rgq_1_A DATA FIRST_RESID 31 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SSGGPLLCPA GHAVGLFRAA VCTRGVTKAV DFIPVENLET DATA SEQUENCE TMRS 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 31 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 31 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 32 V N 1.517 121.429 119.914 -0.004 0.000 3.677 32 V HA -0.262 3.858 4.120 -0.000 0.000 0.479 32 V C -0.589 175.502 176.094 -0.005 0.000 0.682 32 V CA 1.199 63.497 62.300 -0.004 0.000 1.977 32 V CB -0.802 31.018 31.823 -0.004 0.000 2.402 32 V HN 0.678 nan 8.190 nan 0.000 0.501 33 E N 2.976 123.174 120.200 -0.003 0.000 2.183 33 E HA 0.667 5.017 4.350 -0.000 0.000 0.271 33 E C 0.507 177.107 176.600 -0.000 0.000 0.919 33 E CA -0.128 56.270 56.400 -0.003 0.000 0.781 33 E CB 2.119 31.818 29.700 -0.002 0.000 1.140 33 E HN 0.860 nan 8.360 nan 0.000 0.402 34 G N 1.463 110.262 108.800 -0.001 0.000 2.389 34 G HA2 0.194 4.154 3.960 -0.000 0.000 0.317 34 G HA3 0.194 4.154 3.960 -0.000 0.000 0.317 34 G C 0.053 174.960 174.900 0.011 0.000 1.137 34 G CA -0.347 44.755 45.100 0.003 0.000 0.870 34 G HN 0.451 nan 8.290 nan 0.000 0.496 35 E N -0.286 119.926 120.200 0.019 0.000 2.190 35 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 35 E C 0.745 177.372 176.600 0.044 0.000 0.978 35 E CA 0.378 56.798 56.400 0.033 0.000 0.839 35 E CB 0.490 30.212 29.700 0.035 0.000 0.787 35 E HN 0.245 nan 8.360 nan 0.000 0.473 36 V N 1.691 121.624 119.914 0.032 0.000 2.417 36 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 36 V C -0.480 175.620 176.094 0.011 0.000 1.024 36 V CA -0.956 61.364 62.300 0.034 0.000 0.861 36 V CB 1.550 33.393 31.823 0.032 0.000 0.985 36 V HN -0.032 nan 8.190 nan 0.000 0.436 37 Q N 3.151 122.955 119.800 0.007 0.000 2.274 37 Q HA 0.624 4.964 4.340 -0.000 0.000 0.260 37 Q C -0.695 175.269 176.000 -0.060 0.000 0.974 37 Q CA -0.243 55.542 55.803 -0.030 0.000 0.876 37 Q CB 2.206 30.922 28.738 -0.037 0.000 1.297 37 Q HN 0.703 nan 8.270 nan 0.000 0.446 38 I N 3.245 123.765 120.570 -0.082 0.000 2.291 38 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 38 I C -0.215 175.801 176.117 -0.170 0.000 1.050 38 I CA -0.913 60.320 61.300 -0.110 0.000 1.245 38 I CB 0.274 38.227 38.000 -0.079 0.000 1.405 38 I HN 0.317 nan 8.210 nan 0.000 0.478 39 V N 2.374 122.113 119.914 -0.292 0.000 2.837 39 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 39 V C -0.050 175.797 176.094 -0.411 0.000 1.059 39 V CA -0.323 61.734 62.300 -0.404 0.000 1.004 39 V CB 1.786 33.273 31.823 -0.560 0.000 1.045 39 V HN 0.661 nan 8.190 nan 0.000 0.465 40 S N 1.144 116.694 115.700 -0.251 0.000 2.546 40 S HA 0.774 5.244 4.470 -0.000 0.000 0.272 40 S C -0.240 174.374 174.600 0.023 0.000 1.140 40 S CA 0.060 58.217 58.200 -0.071 0.000 0.920 40 S CB 1.875 65.051 63.200 -0.040 0.000 1.083 40 S HN 1.468 nan 8.310 nan 0.000 0.476 41 T N 0.793 115.433 114.554 0.144 0.000 2.876 41 T HA 0.755 5.105 4.350 -0.000 0.000 0.277 41 T C 1.434 176.182 174.700 0.080 0.000 0.997 41 T CA -0.122 62.056 62.100 0.130 0.000 0.966 41 T CB 0.633 69.617 68.868 0.194 0.000 1.312 41 T HN 0.667 nan 8.240 nan 0.000 0.598 42 A N 0.301 123.157 122.820 0.060 0.000 1.969 42 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 42 A C 2.287 179.898 177.584 0.046 0.000 1.169 42 A CA 1.991 54.052 52.037 0.040 0.000 0.635 42 A CB -1.587 17.430 19.000 0.028 0.000 0.810 42 A HN 1.014 nan 8.150 nan 0.000 0.445 43 T N -1.064 113.524 114.554 0.058 0.000 3.139 43 T HA 0.133 4.483 4.350 -0.000 0.000 0.226 43 T C 1.138 175.882 174.700 0.073 0.000 1.010 43 T CA 0.522 62.654 62.100 0.054 0.000 1.487 43 T CB -0.686 68.206 68.868 0.040 0.000 1.204 43 T HN 0.624 nan 8.240 nan 0.000 0.437 44 Q N 0.308 120.169 119.800 0.101 0.000 2.171 44 Q HA 0.630 4.970 4.340 -0.000 0.000 0.217 44 Q C -0.839 175.299 176.000 0.231 0.000 0.995 44 Q CA -0.930 54.956 55.803 0.139 0.000 0.979 44 Q CB 1.056 29.860 28.738 0.110 0.000 1.152 44 Q HN 0.366 nan 8.270 nan 0.000 0.525 45 T N 0.457 115.168 114.554 0.261 0.000 2.928 45 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 45 T C -1.414 173.491 174.700 0.342 0.000 1.000 45 T CA -0.652 61.598 62.100 0.250 0.000 0.989 45 T CB 0.408 69.332 68.868 0.094 0.000 1.005 45 T HN 0.594 nan 8.240 nan 0.000 0.442 46 F N 3.482 123.450 119.950 0.030 0.000 3.117 46 F HA 0.931 5.458 4.527 0.000 0.000 0.345 46 F C -1.778 174.044 175.800 0.037 0.000 1.278 46 F CA -1.350 56.670 58.000 0.033 0.000 1.035 46 F CB 0.630 39.647 39.000 0.028 0.000 1.531 46 F HN 0.364 nan 8.300 nan 0.000 0.515 47 L N 0.918 122.161 121.223 0.034 0.000 2.279 47 L HA 0.895 5.235 4.340 -0.000 0.000 0.262 47 L C -0.895 175.987 176.870 0.020 0.000 1.019 47 L CA -1.131 53.694 54.840 -0.025 0.000 0.823 47 L CB 1.926 44.032 42.059 0.077 0.000 1.358 47 L HN 0.963 nan 8.230 nan 0.000 0.432 48 A N -0.092 122.753 122.820 0.042 0.000 2.459 48 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 48 A C -1.087 176.583 177.584 0.144 0.000 1.039 48 A CA -0.414 51.708 52.037 0.141 0.000 0.698 48 A CB 1.302 20.408 19.000 0.176 0.000 1.261 48 A HN 0.549 nan 8.150 nan 0.000 0.405 49 T N 1.315 115.989 114.554 0.200 0.000 2.807 49 T HA 0.417 4.767 4.350 -0.000 0.000 0.279 49 T C -0.417 174.433 174.700 0.249 0.000 0.993 49 T CA -0.249 61.964 62.100 0.188 0.000 0.970 49 T CB 0.824 69.795 68.868 0.171 0.000 0.950 49 T HN 0.679 nan 8.240 nan 0.000 0.441 50 C N 4.364 123.770 119.300 0.176 0.000 2.349 50 C HA 0.582 5.042 4.460 -0.000 0.000 0.348 50 C C 0.191 175.297 174.990 0.194 0.000 1.223 50 C CA -0.750 58.368 59.018 0.167 0.000 1.746 50 C CB -1.971 25.822 27.740 0.089 0.000 2.360 50 C HN 0.715 nan 8.230 nan 0.000 0.533 51 I N 4.400 125.158 120.570 0.312 0.000 2.478 51 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 51 I C -0.166 176.131 176.117 0.300 0.000 1.042 51 I CA 0.030 61.496 61.300 0.277 0.000 1.067 51 I CB 1.164 39.326 38.000 0.270 0.000 1.233 51 I HN 0.575 nan 8.210 nan 0.000 0.431 52 N N 5.182 123.980 118.700 0.163 0.000 2.714 52 N HA -0.191 4.549 4.740 -0.000 0.000 0.253 52 N C 0.960 176.537 175.510 0.111 0.000 1.024 52 N CA 1.243 54.370 53.050 0.130 0.000 0.726 52 N CB -0.869 37.705 38.487 0.144 0.000 0.908 52 N HN 1.221 nan 8.380 nan 0.000 0.542 53 G N -2.188 106.656 108.800 0.072 0.000 2.166 53 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.260 53 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.260 53 G C 0.044 174.943 174.900 -0.002 0.000 0.986 53 G CA 0.750 45.873 45.100 0.037 0.000 0.683 53 G HN 1.265 nan 8.290 nan 0.000 0.527 54 V N -0.373 119.513 119.914 -0.046 0.000 2.686 54 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 54 V C 0.330 176.203 176.094 -0.368 0.000 1.065 54 V CA -0.600 61.544 62.300 -0.259 0.000 0.894 54 V CB 1.649 33.209 31.823 -0.438 0.000 1.004 54 V HN 0.925 nan 8.190 nan 0.000 0.424 55 C N 8.432 127.609 119.300 -0.205 0.000 2.442 55 C HA 0.622 5.082 4.460 -0.000 0.000 0.362 55 C C -0.361 174.614 174.990 -0.026 0.000 1.242 55 C CA -0.628 58.400 59.018 0.017 0.000 1.741 55 C CB -1.498 26.373 27.740 0.219 0.000 2.378 55 C HN 0.849 nan 8.230 nan 0.000 0.549 56 W N 4.339 125.710 121.300 0.119 0.000 2.570 56 W HA 0.655 5.314 4.660 -0.000 0.000 0.337 56 W C 0.552 177.095 176.519 0.041 0.000 1.067 56 W CA -0.331 57.028 57.345 0.023 0.000 1.229 56 W CB 1.515 30.984 29.460 0.015 0.000 1.355 56 W HN 0.648 nan 8.180 nan 0.000 0.555 57 T N -0.131 114.568 114.554 0.242 0.000 2.711 57 T HA 0.448 4.798 4.350 -0.000 0.000 0.302 57 T C -1.225 173.531 174.700 0.093 0.000 1.373 57 T CA -0.743 61.480 62.100 0.204 0.000 1.000 57 T CB 0.497 69.569 68.868 0.340 0.000 1.483 57 T HN 0.420 nan 8.240 nan 0.000 0.499 58 V N 2.119 122.043 119.914 0.017 0.000 2.649 58 V HA 0.430 4.550 4.120 -0.000 0.000 0.292 58 V C 1.056 177.024 176.094 -0.211 0.000 1.055 58 V CA -0.352 61.829 62.300 -0.199 0.000 1.023 58 V CB 0.512 31.962 31.823 -0.622 0.000 0.992 58 V HN 0.937 nan 8.190 nan 0.000 0.480 59 Y N 3.884 124.057 120.300 -0.212 0.000 2.293 59 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 59 Y C 2.475 178.294 175.900 -0.136 0.000 1.137 59 Y CA 2.241 60.263 58.100 -0.130 0.000 1.202 59 Y CB -0.179 38.246 38.460 -0.057 0.000 0.990 59 Y HN 0.916 nan 8.280 nan 0.000 0.537 60 H N -2.641 116.424 119.070 -0.008 0.000 2.561 60 H HA 0.093 4.649 4.556 0.000 0.000 0.278 60 H C 1.713 176.849 175.328 -0.319 0.000 1.014 60 H CA 0.870 56.850 56.048 -0.114 0.000 1.211 60 H CB -0.166 29.552 29.762 -0.074 0.000 1.365 60 H HN 0.469 nan 8.280 nan 0.000 0.594 61 G N 0.097 108.545 108.800 -0.587 0.000 2.828 61 G HA2 0.228 4.188 3.960 -0.000 0.000 0.201 61 G HA3 0.228 4.188 3.960 -0.000 0.000 0.201 61 G C 1.681 176.229 174.900 -0.587 0.000 1.102 61 G CA 0.436 44.916 45.100 -1.033 0.000 0.815 61 G HN 0.499 nan 8.290 nan 0.000 0.590 62 A N -0.377 122.273 122.820 -0.283 0.000 1.924 62 A HA 0.539 4.859 4.320 -0.000 0.000 0.211 62 A C 1.946 179.446 177.584 -0.141 0.000 1.198 62 A CA 1.619 53.704 52.037 0.079 0.000 0.657 62 A CB -0.670 18.546 19.000 0.360 0.000 0.852 62 A HN 1.754 nan 8.150 nan 0.000 0.454 63 G N -0.859 107.653 108.800 -0.480 0.000 2.536 63 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.277 63 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.277 63 G C 0.845 175.430 174.900 -0.524 0.000 1.155 63 G CA 1.379 45.948 45.100 -0.886 0.000 0.960 63 G HN 1.360 nan 8.290 nan 0.000 0.544 64 T N -0.690 113.733 114.554 -0.219 0.000 3.134 64 T HA 0.524 4.874 4.350 -0.000 0.000 0.260 64 T C 1.044 175.780 174.700 0.061 0.000 1.027 64 T CA 0.569 62.660 62.100 -0.015 0.000 0.913 64 T CB 0.259 69.154 68.868 0.044 0.000 1.046 64 T HN 0.669 nan 8.240 nan 0.000 0.553 65 R N 2.108 122.659 120.500 0.085 0.000 2.863 65 R HA 0.373 4.713 4.340 -0.000 0.000 0.273 65 R C 0.491 176.976 176.300 0.309 0.000 1.057 65 R CA 0.373 56.572 56.100 0.165 0.000 1.191 65 R CB 0.269 30.669 30.300 0.166 0.000 1.104 65 R HN 0.491 nan 8.270 nan 0.000 0.519 66 T N -1.030 113.633 114.554 0.183 0.000 2.940 66 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 66 T C 0.345 174.938 174.700 -0.178 0.000 1.033 66 T CA -1.007 61.153 62.100 0.099 0.000 1.033 66 T CB 0.914 69.793 68.868 0.018 0.000 1.079 66 T HN 0.491 nan 8.240 nan 0.000 0.496 67 I N -0.231 120.014 120.570 -0.540 0.000 2.488 67 I HA 0.752 4.922 4.170 -0.000 0.000 0.299 67 I C 0.336 176.233 176.117 -0.367 0.000 0.984 67 I CA -1.529 59.358 61.300 -0.688 0.000 1.250 67 I CB 1.040 38.388 38.000 -1.087 0.000 1.389 67 I HN 0.810 nan 8.210 nan 0.000 0.488 68 A N 4.037 126.682 122.820 -0.291 0.000 2.363 68 A HA 0.681 5.001 4.320 -0.000 0.000 0.270 68 A C 0.151 177.628 177.584 -0.178 0.000 1.121 68 A CA -0.122 51.803 52.037 -0.188 0.000 0.800 68 A CB 0.279 19.191 19.000 -0.146 0.000 1.052 68 A HN 0.956 nan 8.150 nan 0.000 0.493 69 S N 1.508 117.129 115.700 -0.133 0.000 2.588 69 S HA 0.667 5.137 4.470 -0.000 0.000 0.275 69 S C -2.656 171.895 174.600 -0.080 0.000 1.130 69 S CA -1.032 57.102 58.200 -0.110 0.000 0.855 69 S CB 1.414 64.549 63.200 -0.109 0.000 1.116 69 S HN 0.269 nan 8.310 nan 0.000 0.472 70 P HA 0.104 nan 4.420 nan 0.000 0.228 70 P C 0.422 177.695 177.300 -0.045 0.000 1.151 70 P CA 0.781 63.850 63.100 -0.052 0.000 0.770 70 P CB 0.040 31.713 31.700 -0.045 0.000 0.786 71 K N -1.252 119.119 120.400 -0.048 0.000 2.358 71 K HA 0.409 4.728 4.320 -0.000 0.000 0.197 71 K C 0.833 177.408 176.600 -0.041 0.000 1.025 71 K CA 0.261 56.524 56.287 -0.040 0.000 1.104 71 K CB 0.606 33.084 32.500 -0.038 0.000 0.855 71 K HN 0.136 nan 8.250 nan 0.000 0.531 72 G N 1.994 110.764 108.800 -0.050 0.000 2.354 72 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.582 72 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.582 72 G C -3.239 171.623 174.900 -0.064 0.000 1.316 72 G CA -1.319 43.752 45.100 -0.049 0.000 0.995 72 G HN -0.200 nan 8.290 nan 0.000 0.573 73 P HA 0.457 nan 4.420 nan 0.000 0.276 73 P C -0.238 177.025 177.300 -0.063 0.000 1.230 73 P CA -0.329 62.728 63.100 -0.070 0.000 0.776 73 P CB 1.357 33.030 31.700 -0.045 0.000 0.888 74 V N 5.226 125.084 119.914 -0.092 0.000 2.370 74 V HA 0.237 4.356 4.120 -0.000 0.000 0.283 74 V C 0.575 176.680 176.094 0.019 0.000 1.023 74 V CA -0.821 61.445 62.300 -0.057 0.000 0.857 74 V CB 1.136 32.904 31.823 -0.091 0.000 0.985 74 V HN 0.422 nan 8.190 nan 0.000 0.443 75 I N 3.557 124.160 120.570 0.054 0.000 2.836 75 I HA 0.113 4.282 4.170 -0.000 0.000 0.285 75 I C 0.897 177.123 176.117 0.181 0.000 1.174 75 I CA 0.125 61.487 61.300 0.103 0.000 1.405 75 I CB 0.381 38.404 38.000 0.039 0.000 1.385 75 I HN 0.718 nan 8.210 nan 0.000 0.594 76 Q N 4.410 124.327 119.800 0.195 0.000 2.364 76 Q HA 0.105 4.445 4.340 -0.000 0.000 0.267 76 Q C 0.697 176.647 176.000 -0.084 0.000 0.999 76 Q CA 0.067 55.913 55.803 0.071 0.000 0.886 76 Q CB 1.137 29.837 28.738 -0.064 0.000 1.243 76 Q HN 0.558 nan 8.270 nan 0.000 0.415 77 M N 1.243 120.708 119.600 -0.226 0.000 2.357 77 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 77 M C -0.536 175.305 176.300 -0.764 0.000 1.095 77 M CA 1.209 56.195 55.300 -0.524 0.000 1.156 77 M CB 0.627 32.813 32.600 -0.691 0.000 1.365 77 M HN 0.550 nan 8.290 nan 0.000 0.447 78 Y N -1.384 118.865 120.300 -0.085 0.000 2.492 78 Y HA 0.399 4.949 4.550 -0.000 0.000 0.346 78 Y C -0.658 175.240 175.900 -0.004 0.000 0.997 78 Y CA -1.168 56.931 58.100 -0.003 0.000 1.025 78 Y CB 1.893 40.414 38.460 0.102 0.000 1.263 78 Y HN -0.274 nan 8.280 nan 0.000 0.454 79 T N 1.789 116.456 114.554 0.188 0.000 3.187 79 T HA 0.207 4.557 4.350 -0.000 0.000 0.328 79 T C -1.173 173.592 174.700 0.109 0.000 0.951 79 T CA -0.873 61.311 62.100 0.141 0.000 1.049 79 T CB 0.405 69.347 68.868 0.123 0.000 1.015 79 T HN 0.670 nan 8.240 nan 0.000 0.461 80 N N 2.552 121.302 118.700 0.083 0.000 2.706 80 N HA 0.333 5.072 4.740 -0.000 0.000 0.240 80 N C 1.156 176.597 175.510 -0.116 0.000 1.039 80 N CA -0.344 52.705 53.050 -0.002 0.000 0.888 80 N CB 1.164 39.660 38.487 0.014 0.000 1.128 80 N HN 0.302 nan 8.380 nan 0.000 0.512 81 V N 3.026 122.785 119.914 -0.257 0.000 2.594 81 V HA -0.162 3.958 4.120 -0.000 0.000 0.253 81 V C 1.160 177.048 176.094 -0.344 0.000 1.069 81 V CA 1.890 63.851 62.300 -0.566 0.000 1.082 81 V CB -0.220 31.216 31.823 -0.646 0.000 0.680 81 V HN 0.682 nan 8.190 nan 0.000 0.469 82 D N -0.507 119.777 120.400 -0.193 0.000 2.137 82 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 82 D C 2.108 178.347 176.300 -0.101 0.000 0.970 82 D CA 1.190 55.112 54.000 -0.130 0.000 0.837 82 D CB -0.088 40.656 40.800 -0.093 0.000 0.981 82 D HN 0.565 nan 8.370 nan 0.000 0.475 83 Q N 0.130 119.875 119.800 -0.091 0.000 2.320 83 Q HA 0.035 4.375 4.340 -0.000 0.000 0.201 83 Q C -0.412 175.556 176.000 -0.053 0.000 0.910 83 Q CA -0.035 55.724 55.803 -0.073 0.000 0.946 83 Q CB 0.622 29.313 28.738 -0.079 0.000 1.062 83 Q HN 0.025 nan 8.270 nan 0.000 0.503 84 D N 0.102 120.471 120.400 -0.053 0.000 2.772 84 D HA -0.178 4.462 4.640 -0.000 0.000 0.233 84 D C -1.485 174.838 176.300 0.038 0.000 1.143 84 D CA 0.431 54.438 54.000 0.011 0.000 0.700 84 D CB -0.809 40.025 40.800 0.057 0.000 1.076 84 D HN 0.129 nan 8.370 nan 0.000 0.430 85 L N -0.066 121.178 121.223 0.035 0.000 2.334 85 L HA 0.769 5.108 4.340 -0.000 0.000 0.276 85 L C -0.625 176.334 176.870 0.148 0.000 1.014 85 L CA -0.715 54.170 54.840 0.075 0.000 0.815 85 L CB 2.163 44.232 42.059 0.016 0.000 1.268 85 L HN -0.098 nan 8.230 nan 0.000 0.428 86 V N 2.509 122.506 119.914 0.138 0.000 2.971 86 V HA 0.927 5.047 4.120 -0.000 0.000 0.309 86 V C -0.271 175.756 176.094 -0.111 0.000 1.130 86 V CA -0.325 61.952 62.300 -0.038 0.000 0.964 86 V CB 2.150 33.832 31.823 -0.234 0.000 1.029 86 V HN 0.849 nan 8.190 nan 0.000 0.427 87 G N 3.209 111.803 108.800 -0.343 0.000 2.753 87 G HA2 0.656 4.616 3.960 -0.000 0.000 0.297 87 G HA3 0.656 4.616 3.960 -0.000 0.000 0.297 87 G C -1.778 172.824 174.900 -0.497 0.000 1.430 87 G CA -0.413 44.368 45.100 -0.532 0.000 1.040 87 G HN 0.500 nan 8.290 nan 0.000 0.530 88 W N 1.012 122.180 121.300 -0.221 0.000 2.902 88 W HA 0.483 5.142 4.660 -0.000 0.000 0.346 88 W C -2.257 174.134 176.519 -0.215 0.000 1.139 88 W CA -2.106 55.130 57.345 -0.180 0.000 1.139 88 W CB 1.903 31.296 29.460 -0.113 0.000 1.439 88 W HN 0.306 nan 8.180 nan 0.000 0.558 89 P HA 0.147 nan 4.420 nan 0.000 0.271 89 P C -0.197 177.108 177.300 0.008 0.000 1.216 89 P CA 0.082 63.179 63.100 -0.004 0.000 0.776 89 P CB 0.596 32.286 31.700 -0.017 0.000 0.881 90 A N 5.671 128.484 122.820 -0.012 0.000 2.566 90 A HA 0.213 4.533 4.320 -0.000 0.000 0.245 90 A C -1.295 176.277 177.584 -0.021 0.000 1.056 90 A CA -0.537 51.496 52.037 -0.005 0.000 0.757 90 A CB -1.378 17.621 19.000 -0.001 0.000 0.979 90 A HN 0.469 nan 8.150 nan 0.000 0.508 91 P HA 0.158 nan 4.420 nan 0.000 0.286 91 P C -0.525 176.749 177.300 -0.044 0.000 1.293 91 P CA -0.363 62.701 63.100 -0.060 0.000 0.770 91 P CB 0.470 32.114 31.700 -0.093 0.000 1.206 92 Q N -1.292 118.478 119.800 -0.050 0.000 2.293 92 Q HA 0.438 4.778 4.340 -0.000 0.000 0.251 92 Q C 0.834 176.813 176.000 -0.035 0.000 0.930 92 Q CA 0.481 56.261 55.803 -0.038 0.000 0.893 92 Q CB 0.348 29.063 28.738 -0.039 0.000 1.215 92 Q HN 0.845 nan 8.270 nan 0.000 0.425 93 G N 1.157 109.942 108.800 -0.025 0.000 2.149 93 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 93 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 93 G C -0.116 174.774 174.900 -0.017 0.000 1.018 93 G CA 0.279 45.366 45.100 -0.022 0.000 0.728 93 G HN 0.718 nan 8.290 nan 0.000 0.508 94 S N -1.050 114.642 115.700 -0.013 0.000 2.599 94 S HA 0.924 5.394 4.470 -0.000 0.000 0.287 94 S C -0.390 174.212 174.600 0.003 0.000 1.105 94 S CA -0.101 58.097 58.200 -0.003 0.000 0.899 94 S CB 2.427 65.626 63.200 -0.002 0.000 1.100 94 S HN 1.353 nan 8.310 nan 0.000 0.482 95 R N 0.277 120.783 120.500 0.011 0.000 2.698 95 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 95 R C -1.304 175.010 176.300 0.025 0.000 1.001 95 R CA -0.719 55.389 56.100 0.014 0.000 0.896 95 R CB 1.437 31.743 30.300 0.010 0.000 1.218 95 R HN 0.515 nan 8.270 nan 0.000 0.462 96 S N 2.084 117.800 115.700 0.026 0.000 2.586 96 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 96 S C 0.011 174.623 174.600 0.020 0.000 1.281 96 S CA -0.799 57.424 58.200 0.038 0.000 1.035 96 S CB 0.816 64.045 63.200 0.048 0.000 0.962 96 S HN 0.370 nan 8.310 nan 0.000 0.512 97 L N 2.163 123.404 121.223 0.031 0.000 2.326 97 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 97 L C 0.862 177.707 176.870 -0.042 0.000 1.092 97 L CA -0.334 54.504 54.840 -0.003 0.000 0.810 97 L CB 1.444 43.521 42.059 0.029 0.000 1.153 97 L HN 0.594 nan 8.230 nan 0.000 0.439 98 T N 4.603 119.062 114.554 -0.158 0.000 2.856 98 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 98 T C -2.354 172.237 174.700 -0.182 0.000 0.980 98 T CA -1.707 60.264 62.100 -0.214 0.000 1.091 98 T CB 1.186 69.834 68.868 -0.366 0.000 0.936 98 T HN 0.311 nan 8.240 nan 0.000 0.503 99 P HA 0.140 nan 4.420 nan 0.000 0.269 99 P C 0.220 177.550 177.300 0.051 0.000 1.209 99 P CA -0.552 62.541 63.100 -0.011 0.000 0.776 99 P CB 0.320 32.015 31.700 -0.008 0.000 0.876 100 C N 3.279 122.634 119.300 0.091 0.000 2.653 100 C HA 0.195 4.655 4.460 -0.000 0.000 0.421 100 C C 1.796 176.844 174.990 0.096 0.000 1.334 100 C CA 0.951 60.050 59.018 0.136 0.000 1.885 100 C CB -1.156 26.633 27.740 0.082 0.000 2.645 100 C HN 0.764 nan 8.230 nan 0.000 0.601 101 T N 0.372 114.991 114.554 0.108 0.000 3.058 101 T HA 0.045 4.395 4.350 -0.000 0.000 0.278 101 T C 1.014 175.738 174.700 0.039 0.000 0.974 101 T CA 0.505 62.645 62.100 0.067 0.000 0.893 101 T CB -0.764 68.150 68.868 0.076 0.000 1.138 101 T HN 0.948 nan 8.240 nan 0.000 0.529 102 C N 0.917 120.233 119.300 0.026 0.000 2.673 102 C HA 0.663 5.123 4.460 -0.000 0.000 0.264 102 C C 2.269 177.263 174.990 0.008 0.000 1.304 102 C CA -0.028 58.994 59.018 0.006 0.000 1.727 102 C CB -1.344 26.385 27.740 -0.019 0.000 1.932 102 C HN 0.849 nan 8.230 nan 0.000 0.563 103 G N 1.685 110.493 108.800 0.014 0.000 2.225 103 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 103 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 103 G C 0.172 175.077 174.900 0.009 0.000 1.024 103 G CA 0.744 45.852 45.100 0.015 0.000 0.784 103 G HN 0.999 nan 8.290 nan 0.000 0.507 104 S N -1.089 114.613 115.700 0.003 0.000 2.585 104 S HA 0.569 5.039 4.470 -0.000 0.000 0.273 104 S C 1.505 176.097 174.600 -0.013 0.000 1.339 104 S CA 0.559 58.757 58.200 -0.004 0.000 1.028 104 S CB 0.993 64.191 63.200 -0.002 0.000 0.906 104 S HN 0.518 nan 8.310 nan 0.000 0.528 105 S N 1.672 117.359 115.700 -0.022 0.000 2.539 105 S HA 0.187 4.657 4.470 -0.000 0.000 0.221 105 S C -0.479 174.073 174.600 -0.081 0.000 0.987 105 S CA -0.352 57.831 58.200 -0.030 0.000 0.929 105 S CB 0.100 63.293 63.200 -0.012 0.000 0.832 105 S HN 0.699 nan 8.310 nan 0.000 0.492 106 D N 2.840 123.175 120.400 -0.107 0.000 2.468 106 D HA 0.269 4.909 4.640 -0.000 0.000 0.218 106 D C -0.307 175.768 176.300 -0.375 0.000 1.155 106 D CA 0.089 53.954 54.000 -0.225 0.000 0.924 106 D CB 0.632 41.348 40.800 -0.139 0.000 1.029 106 D HN 0.276 nan 8.370 nan 0.000 0.515 107 L N 1.355 122.326 121.223 -0.420 0.000 2.387 107 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 107 L C -0.582 175.900 176.870 -0.646 0.000 1.059 107 L CA -0.939 53.663 54.840 -0.395 0.000 0.801 107 L CB 0.679 42.570 42.059 -0.281 0.000 1.223 107 L HN 0.205 nan 8.230 nan 0.000 0.456 108 Y N 1.126 121.374 120.300 -0.088 0.000 2.331 108 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 108 Y C -0.398 175.449 175.900 -0.087 0.000 1.020 108 Y CA -0.449 57.610 58.100 -0.069 0.000 1.136 108 Y CB 1.887 40.320 38.460 -0.044 0.000 1.157 108 Y HN 0.354 nan 8.280 nan 0.000 0.444 109 L N 4.266 125.498 121.223 0.014 0.000 2.292 109 L HA 0.698 5.037 4.340 -0.000 0.000 0.284 109 L C -1.002 175.855 176.870 -0.022 0.000 1.065 109 L CA -0.697 54.104 54.840 -0.065 0.000 0.806 109 L CB 0.685 42.621 42.059 -0.205 0.000 1.175 109 L HN 0.463 nan 8.230 nan 0.000 0.431 110 V N 3.952 123.854 119.914 -0.021 0.000 2.370 110 V HA 0.372 4.492 4.120 -0.000 0.000 0.283 110 V C 0.553 176.628 176.094 -0.031 0.000 1.023 110 V CA -0.433 61.862 62.300 -0.009 0.000 0.857 110 V CB 1.459 33.289 31.823 0.012 0.000 0.985 110 V HN 0.930 nan 8.190 nan 0.000 0.443 111 T N 2.236 116.752 114.554 -0.062 0.000 2.810 111 T HA 0.312 4.662 4.350 -0.000 0.000 0.277 111 T C 1.184 175.809 174.700 -0.126 0.000 0.973 111 T CA -0.353 61.682 62.100 -0.109 0.000 0.949 111 T CB 0.767 69.507 68.868 -0.214 0.000 1.075 111 T HN 0.725 nan 8.240 nan 0.000 0.537 112 R N -0.408 119.946 120.500 -0.243 0.000 2.235 112 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 112 R C 1.226 177.332 176.300 -0.324 0.000 1.059 112 R CA 0.891 56.820 56.100 -0.286 0.000 0.997 112 R CB -0.501 29.598 30.300 -0.335 0.000 0.884 112 R HN 0.676 nan 8.270 nan 0.000 0.462 113 H N 0.292 119.319 119.070 -0.072 0.000 2.551 113 H HA 0.353 4.909 4.556 -0.000 0.000 0.271 113 H C 0.848 176.146 175.328 -0.050 0.000 0.984 113 H CA 0.380 56.388 56.048 -0.067 0.000 1.164 113 H CB 1.048 30.746 29.762 -0.107 0.000 1.437 113 H HN 0.396 nan 8.280 nan 0.000 0.550 114 A N 1.017 123.848 122.820 0.018 0.000 3.061 114 A HA -0.171 4.149 4.320 -0.000 0.000 0.244 114 A C -0.372 177.225 177.584 0.021 0.000 1.357 114 A CA 0.652 52.696 52.037 0.013 0.000 0.889 114 A CB -1.866 17.145 19.000 0.019 0.000 1.092 114 A HN 0.331 nan 8.150 nan 0.000 0.694 115 D N -0.397 120.012 120.400 0.016 0.000 2.264 115 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 115 D C 0.115 176.439 176.300 0.040 0.000 1.070 115 D CA 0.071 54.097 54.000 0.042 0.000 0.912 115 D CB 1.717 42.553 40.800 0.059 0.000 1.193 115 D HN 0.268 nan 8.370 nan 0.000 0.427 116 V N 2.824 122.781 119.914 0.071 0.000 2.384 116 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 116 V C 0.293 176.465 176.094 0.129 0.000 1.020 116 V CA -0.677 61.671 62.300 0.080 0.000 0.850 116 V CB 1.270 33.122 31.823 0.048 0.000 0.987 116 V HN 0.334 nan 8.190 nan 0.000 0.436 117 I N 6.856 127.501 120.570 0.124 0.000 2.362 117 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 117 I C -2.538 173.637 176.117 0.096 0.000 0.994 117 I CA -2.099 59.271 61.300 0.116 0.000 1.158 117 I CB 2.375 40.425 38.000 0.083 0.000 1.315 117 I HN 0.398 nan 8.210 nan 0.000 0.451 118 P HA 0.190 nan 4.420 nan 0.000 0.276 118 P C -0.969 176.251 177.300 -0.132 0.000 1.243 118 P CA -0.099 62.974 63.100 -0.045 0.000 0.768 118 P CB 0.910 32.625 31.700 0.026 0.000 0.856 119 V N 4.811 124.574 119.914 -0.251 0.000 2.656 119 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 119 V C 0.069 176.054 176.094 -0.182 0.000 1.051 119 V CA -0.734 61.465 62.300 -0.168 0.000 0.893 119 V CB 2.374 34.113 31.823 -0.141 0.000 0.999 119 V HN 0.400 nan 8.190 nan 0.000 0.426 120 R N 3.014 123.458 120.500 -0.094 0.000 2.294 120 R HA 0.433 4.773 4.340 -0.000 0.000 0.319 120 R C -0.215 176.081 176.300 -0.006 0.000 0.984 120 R CA -0.753 55.306 56.100 -0.068 0.000 0.861 120 R CB 1.214 31.486 30.300 -0.046 0.000 1.104 120 R HN 0.714 nan 8.270 nan 0.000 0.451 121 R N 3.428 123.933 120.500 0.008 0.000 2.296 121 R HA 0.103 4.443 4.340 -0.000 0.000 0.323 121 R C 0.076 176.414 176.300 0.064 0.000 1.067 121 R CA 0.034 56.186 56.100 0.086 0.000 0.946 121 R CB 0.515 30.873 30.300 0.096 0.000 0.991 121 R HN 0.347 nan 8.270 nan 0.000 0.448 122 R N 3.015 123.558 120.500 0.073 0.000 2.767 122 R HA 0.273 4.613 4.340 -0.000 0.000 0.377 122 R C -0.092 176.218 176.300 0.016 0.000 1.151 122 R CA 0.027 56.148 56.100 0.034 0.000 1.046 122 R CB 1.298 31.613 30.300 0.026 0.000 1.404 122 R HN 0.953 nan 8.270 nan 0.000 0.580 123 G N -0.481 108.333 108.800 0.024 0.000 2.352 123 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.283 123 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.283 123 G C -0.297 174.589 174.900 -0.023 0.000 1.308 123 G CA -0.551 44.539 45.100 -0.016 0.000 0.892 123 G HN 0.019 nan 8.290 nan 0.000 0.504 124 D N -0.601 119.754 120.400 -0.076 0.000 2.149 124 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 124 D C 1.961 178.111 176.300 -0.250 0.000 0.972 124 D CA 2.037 55.984 54.000 -0.088 0.000 0.835 124 D CB 0.136 40.886 40.800 -0.083 0.000 0.966 124 D HN 0.567 nan 8.370 nan 0.000 0.476 125 S N -0.840 114.578 115.700 -0.470 0.000 3.031 125 S HA 0.314 4.784 4.470 -0.000 0.000 0.253 125 S C 0.231 174.202 174.600 -1.047 0.000 0.996 125 S CA -0.719 56.878 58.200 -1.005 0.000 1.098 125 S CB 1.009 63.884 63.200 -0.542 0.000 1.042 125 S HN -0.076 nan 8.310 nan 0.000 0.593 126 R N 0.780 120.922 120.500 -0.598 0.000 2.686 126 R HA 0.801 5.141 4.340 -0.000 0.000 0.286 126 R C -0.450 175.921 176.300 0.118 0.000 0.969 126 R CA -0.113 55.873 56.100 -0.191 0.000 0.898 126 R CB 1.825 32.068 30.300 -0.095 0.000 1.183 126 R HN 0.428 nan 8.270 nan 0.000 0.456 127 G N 0.217 109.152 108.800 0.226 0.000 2.706 127 G HA2 0.414 4.374 3.960 -0.000 0.000 0.297 127 G HA3 0.414 4.374 3.960 -0.000 0.000 0.297 127 G C -1.173 173.799 174.900 0.119 0.000 1.403 127 G CA -0.416 44.818 45.100 0.223 0.000 0.954 127 G HN 0.499 nan 8.290 nan 0.000 0.500 128 S N 0.956 116.693 115.700 0.061 0.000 2.509 128 S HA 0.733 5.202 4.470 -0.000 0.000 0.297 128 S C -0.058 174.545 174.600 0.005 0.000 1.118 128 S CA -0.831 57.389 58.200 0.033 0.000 1.074 128 S CB 1.550 64.762 63.200 0.021 0.000 1.038 128 S HN 0.580 nan 8.310 nan 0.000 0.498 129 L N 2.541 123.767 121.223 0.005 0.000 2.371 129 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 129 L C 0.673 177.534 176.870 -0.015 0.000 1.124 129 L CA -0.777 54.056 54.840 -0.011 0.000 0.816 129 L CB 0.339 42.397 42.059 -0.001 0.000 1.129 129 L HN 0.643 nan 8.230 nan 0.000 0.448 130 L N 1.366 122.575 121.223 -0.023 0.000 2.418 130 L HA 0.051 4.391 4.340 -0.000 0.000 0.218 130 L C 0.500 177.362 176.870 -0.015 0.000 1.125 130 L CA 1.099 55.928 54.840 -0.019 0.000 0.835 130 L CB -0.010 42.036 42.059 -0.022 0.000 0.953 130 L HN 0.516 nan 8.230 nan 0.000 0.454 131 S N 0.627 116.317 115.700 -0.017 0.000 2.746 131 S HA 0.363 4.832 4.470 -0.000 0.000 0.273 131 S C -2.569 172.010 174.600 -0.035 0.000 1.172 131 S CA -0.959 57.224 58.200 -0.027 0.000 1.116 131 S CB 1.543 64.722 63.200 -0.034 0.000 1.057 131 S HN -0.070 nan 8.310 nan 0.000 0.483 132 P HA 0.234 nan 4.420 nan 0.000 0.264 132 P C -0.440 176.833 177.300 -0.046 0.000 1.229 132 P CA -0.230 62.857 63.100 -0.022 0.000 0.780 132 P CB 0.478 32.171 31.700 -0.010 0.000 0.808 133 R N 4.872 125.344 120.500 -0.047 0.000 2.643 133 R HA 0.523 4.862 4.340 -0.000 0.000 0.272 133 R C -1.991 174.301 176.300 -0.014 0.000 0.995 133 R CA -2.144 53.898 56.100 -0.096 0.000 1.032 133 R CB 0.617 30.805 30.300 -0.187 0.000 1.126 133 R HN 0.367 nan 8.270 nan 0.000 0.505 134 P HA -0.018 nan 4.420 nan 0.000 0.272 134 P C 0.527 177.898 177.300 0.119 0.000 1.230 134 P CA 0.046 63.174 63.100 0.047 0.000 0.788 134 P CB 0.710 32.432 31.700 0.037 0.000 0.949 135 I N 1.796 122.433 120.570 0.112 0.000 2.264 135 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 135 I C 2.226 178.446 176.117 0.172 0.000 1.111 135 I CA 2.246 63.629 61.300 0.138 0.000 1.382 135 I CB -0.177 37.884 38.000 0.102 0.000 1.060 135 I HN 0.407 nan 8.210 nan 0.000 0.418 136 S N 0.086 115.883 115.700 0.162 0.000 2.370 136 S HA -0.336 4.133 4.470 -0.000 0.000 0.226 136 S C 2.101 176.847 174.600 0.243 0.000 1.033 136 S CA 1.449 59.754 58.200 0.175 0.000 1.011 136 S CB -1.221 62.066 63.200 0.145 0.000 0.852 136 S HN 0.633 nan 8.310 nan 0.000 0.457 137 Y N 1.691 122.061 120.300 0.117 0.000 2.256 137 Y HA 0.001 4.551 4.550 0.000 0.000 0.288 137 Y C 1.968 177.969 175.900 0.168 0.000 1.155 137 Y CA 1.230 59.413 58.100 0.139 0.000 1.203 137 Y CB -0.109 38.404 38.460 0.088 0.000 0.980 137 Y HN 0.228 nan 8.280 nan 0.000 0.530 138 L N -0.018 121.362 121.223 0.263 0.000 2.554 138 L HA 0.043 4.383 4.340 -0.000 0.000 0.225 138 L C 0.538 177.565 176.870 0.263 0.000 1.104 138 L CA 0.553 55.537 54.840 0.240 0.000 0.866 138 L CB -0.758 41.493 42.059 0.320 0.000 1.047 138 L HN -0.046 nan 8.230 nan 0.000 0.468 139 K N 1.122 121.642 120.400 0.201 0.000 2.436 139 K HA 0.204 4.524 4.320 -0.000 0.000 0.282 139 K C 1.075 177.752 176.600 0.129 0.000 1.044 139 K CA 0.852 57.236 56.287 0.161 0.000 1.028 139 K CB 0.219 32.801 32.500 0.137 0.000 0.919 139 K HN 0.337 nan 8.250 nan 0.000 0.474 140 G N 2.280 111.164 108.800 0.140 0.000 2.157 140 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 140 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 140 G C 0.544 175.518 174.900 0.124 0.000 0.979 140 G CA 0.371 45.548 45.100 0.130 0.000 0.650 140 G HN 0.504 nan 8.290 nan 0.000 0.529 141 S N 0.048 115.863 115.700 0.192 0.000 2.572 141 S HA 0.437 4.907 4.470 -0.000 0.000 0.228 141 S C 0.952 175.797 174.600 0.408 0.000 0.963 141 S CA 0.356 58.703 58.200 0.245 0.000 0.939 141 S CB 0.668 64.004 63.200 0.225 0.000 0.804 141 S HN 0.482 nan 8.310 nan 0.000 0.480 142 S N 1.051 116.893 115.700 0.237 0.000 2.548 142 S HA 0.480 4.950 4.470 -0.000 0.000 0.277 142 S C 1.238 175.953 174.600 0.192 0.000 1.315 142 S CA 0.533 58.766 58.200 0.054 0.000 1.050 142 S CB 0.919 64.084 63.200 -0.059 0.000 0.918 142 S HN 0.700 nan 8.310 nan 0.000 0.497 143 G N 2.544 111.438 108.800 0.156 0.000 2.176 143 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.232 143 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.232 143 G C 0.390 175.410 174.900 0.200 0.000 0.986 143 G CA -0.221 44.997 45.100 0.197 0.000 0.643 143 G HN 1.068 nan 8.290 nan 0.000 0.522 144 G N 0.350 109.290 108.800 0.235 0.000 2.616 144 G HA2 0.673 4.632 3.960 -0.000 0.000 0.268 144 G HA3 0.673 4.632 3.960 -0.000 0.000 0.268 144 G C -2.048 172.956 174.900 0.174 0.000 1.213 144 G CA -0.426 44.790 45.100 0.194 0.000 0.926 144 G HN 0.318 nan 8.290 nan 0.000 0.523 145 P HA 0.451 nan 4.420 nan 0.000 0.285 145 P C -1.236 176.076 177.300 0.020 0.000 1.269 145 P CA -0.716 62.424 63.100 0.067 0.000 0.844 145 P CB 2.192 33.926 31.700 0.056 0.000 1.094 146 L N 1.800 122.998 121.223 -0.042 0.000 2.345 146 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 146 L C -0.044 176.774 176.870 -0.086 0.000 0.999 146 L CA -0.289 54.477 54.840 -0.124 0.000 0.849 146 L CB 0.894 42.752 42.059 -0.336 0.000 1.220 146 L HN 0.219 nan 8.230 nan 0.000 0.422 147 L N 2.510 123.736 121.223 0.005 0.000 2.375 147 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 147 L C 0.376 177.316 176.870 0.116 0.000 1.058 147 L CA -0.860 54.020 54.840 0.066 0.000 0.803 147 L CB 1.457 43.573 42.059 0.096 0.000 1.212 147 L HN 0.658 nan 8.230 nan 0.000 0.451 148 C N -0.215 119.148 119.300 0.104 0.000 2.352 148 C HA 0.488 4.948 4.460 -0.000 0.000 0.387 148 C C -1.281 173.808 174.990 0.165 0.000 1.294 148 C CA -1.406 57.675 59.018 0.107 0.000 2.137 148 C CB 1.072 28.834 27.740 0.037 0.000 2.146 148 C HN 0.657 nan 8.230 nan 0.000 0.559 149 P HA 0.008 nan 4.420 nan 0.000 0.223 149 P C 1.198 178.478 177.300 -0.033 0.000 1.144 149 P CA 2.203 65.362 63.100 0.099 0.000 0.783 149 P CB -0.089 31.669 31.700 0.096 0.000 0.771 150 A N -1.245 121.521 122.820 -0.089 0.000 2.218 150 A HA 0.435 4.755 4.320 -0.000 0.000 0.209 150 A C 1.762 179.288 177.584 -0.097 0.000 1.168 150 A CA 0.842 52.755 52.037 -0.207 0.000 0.804 150 A CB -0.969 17.713 19.000 -0.530 0.000 0.834 150 A HN 0.237 nan 8.150 nan 0.000 0.482 151 G N -1.320 107.483 108.800 0.005 0.000 2.176 151 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 151 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 151 G C 0.062 175.084 174.900 0.204 0.000 0.979 151 G CA 0.342 45.493 45.100 0.085 0.000 0.641 151 G HN 0.761 nan 8.290 nan 0.000 0.530 152 H N 0.578 119.657 119.070 0.015 0.000 2.562 152 H HA 0.520 5.076 4.556 -0.000 0.000 0.352 152 H C 0.884 176.216 175.328 0.007 0.000 1.125 152 H CA -0.362 55.693 56.048 0.013 0.000 1.379 152 H CB 1.306 31.075 29.762 0.012 0.000 1.464 152 H HN 0.462 nan 8.280 nan 0.000 0.563 153 A N 2.997 125.877 122.820 0.099 0.000 2.451 153 A HA 0.144 4.463 4.320 -0.000 0.000 0.266 153 A C 0.980 178.570 177.584 0.011 0.000 1.119 153 A CA -0.386 51.674 52.037 0.037 0.000 0.786 153 A CB 0.091 19.103 19.000 0.019 0.000 1.061 153 A HN 0.593 nan 8.150 nan 0.000 0.503 154 V N 2.749 122.640 119.914 -0.038 0.000 2.795 154 V HA 0.401 4.521 4.120 -0.000 0.000 0.243 154 V C 1.338 177.377 176.094 -0.093 0.000 1.069 154 V CA 1.390 63.645 62.300 -0.076 0.000 1.089 154 V CB -0.425 31.305 31.823 -0.155 0.000 0.756 154 V HN 1.221 nan 8.190 nan 0.000 0.471 155 G N -0.714 108.002 108.800 -0.139 0.000 2.441 155 G HA2 0.535 4.495 3.960 -0.000 0.000 0.294 155 G HA3 0.535 4.495 3.960 -0.000 0.000 0.294 155 G C -2.346 172.548 174.900 -0.011 0.000 1.393 155 G CA -0.695 44.377 45.100 -0.046 0.000 0.796 155 G HN -0.021 nan 8.290 nan 0.000 0.494 156 L N 0.690 121.971 121.223 0.097 0.000 2.296 156 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 156 L C -0.202 176.826 176.870 0.265 0.000 1.023 156 L CA -0.693 54.231 54.840 0.140 0.000 0.812 156 L CB 1.512 43.625 42.059 0.090 0.000 1.223 156 L HN 0.517 nan 8.230 nan 0.000 0.421 157 F N 3.780 123.794 119.950 0.107 0.000 2.557 157 F HA 0.097 4.624 4.527 -0.000 0.000 0.384 157 F C 1.210 177.102 175.800 0.153 0.000 1.057 157 F CA 0.455 58.541 58.000 0.143 0.000 1.169 157 F CB 0.293 39.355 39.000 0.104 0.000 1.070 157 F HN 0.585 nan 8.300 nan 0.000 0.554 158 R N 3.978 124.419 120.500 -0.099 0.000 2.064 158 R HA 0.593 4.933 4.340 -0.000 0.000 0.210 158 R C -0.526 175.580 176.300 -0.324 0.000 1.221 158 R CA 0.736 56.749 56.100 -0.145 0.000 1.055 158 R CB 0.133 30.447 30.300 0.023 0.000 0.946 158 R HN 0.677 nan 8.270 nan 0.000 0.459 159 A N -0.001 122.631 122.820 -0.312 0.000 2.572 159 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 159 A C -1.627 175.970 177.584 0.022 0.000 1.072 159 A CA -0.519 51.374 52.037 -0.239 0.000 0.691 159 A CB 1.653 20.583 19.000 -0.117 0.000 1.291 159 A HN 0.401 nan 8.150 nan 0.000 0.404 160 A N 0.386 123.287 122.820 0.134 0.000 2.306 160 A HA 0.638 4.958 4.320 -0.000 0.000 0.314 160 A C -0.377 177.297 177.584 0.151 0.000 1.164 160 A CA -0.425 51.792 52.037 0.299 0.000 0.822 160 A CB 0.665 19.890 19.000 0.376 0.000 1.130 160 A HN 1.356 nan 8.150 nan 0.000 0.496 161 V N 1.935 121.933 119.914 0.139 0.000 2.372 161 V HA 0.193 4.313 4.120 -0.000 0.000 0.261 161 V C -0.229 175.909 176.094 0.073 0.000 1.055 161 V CA -0.350 61.999 62.300 0.081 0.000 0.930 161 V CB -0.373 31.490 31.823 0.068 0.000 1.031 161 V HN 0.881 nan 8.190 nan 0.000 0.479 162 C N 4.153 123.487 119.300 0.056 0.000 2.351 162 C HA 0.787 5.247 4.460 -0.000 0.000 0.326 162 C C 0.573 175.583 174.990 0.033 0.000 1.272 162 C CA -0.684 58.364 59.018 0.050 0.000 1.650 162 C CB 0.769 28.541 27.740 0.052 0.000 2.257 162 C HN 0.901 nan 8.230 nan 0.000 0.505 163 T N 0.424 114.996 114.554 0.030 0.000 2.965 163 T HA 0.542 4.892 4.350 -0.000 0.000 0.306 163 T C 0.222 174.934 174.700 0.020 0.000 0.991 163 T CA -0.665 61.447 62.100 0.021 0.000 1.001 163 T CB 0.706 69.584 68.868 0.017 0.000 0.984 163 T HN 0.833 nan 8.240 nan 0.000 0.446 164 R N 1.491 122.002 120.500 0.018 0.000 3.922 164 R HA -0.242 4.098 4.340 -0.000 0.000 0.447 164 R C 1.255 177.567 176.300 0.021 0.000 1.035 164 R CA 1.240 57.350 56.100 0.017 0.000 1.289 164 R CB -2.093 28.215 30.300 0.013 0.000 1.906 164 R HN 1.834 nan 8.270 nan 0.000 0.540 165 G N -0.716 108.101 108.800 0.028 0.000 2.201 165 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.212 165 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.212 165 G C 0.049 174.975 174.900 0.042 0.000 0.994 165 G CA 0.069 45.190 45.100 0.036 0.000 0.644 165 G HN 0.767 nan 8.290 nan 0.000 0.508 166 V N 0.334 120.269 119.914 0.035 0.000 2.483 166 V HA 0.883 5.003 4.120 -0.000 0.000 0.295 166 V C 0.323 176.444 176.094 0.045 0.000 1.035 166 V CA 0.048 62.368 62.300 0.034 0.000 0.896 166 V CB 1.369 33.202 31.823 0.017 0.000 0.986 166 V HN 1.039 nan 8.190 nan 0.000 0.447 167 T N 1.421 116.010 114.554 0.058 0.000 2.767 167 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 167 T C 0.271 175.002 174.700 0.051 0.000 0.963 167 T CA -0.681 61.463 62.100 0.072 0.000 1.019 167 T CB 1.558 70.494 68.868 0.114 0.000 0.923 167 T HN 0.818 nan 8.240 nan 0.000 0.468 168 K N 1.424 121.852 120.400 0.047 0.000 2.365 168 K HA 0.485 4.805 4.320 -0.000 0.000 0.195 168 K C 0.791 177.415 176.600 0.039 0.000 1.079 168 K CA 0.002 56.308 56.287 0.032 0.000 0.979 168 K CB 0.709 33.223 32.500 0.024 0.000 0.929 168 K HN 0.781 nan 8.250 nan 0.000 0.523 169 A N 0.894 123.750 122.820 0.060 0.000 2.564 169 A HA 0.666 4.986 4.320 -0.000 0.000 0.288 169 A C -1.103 176.557 177.584 0.127 0.000 1.164 169 A CA -0.710 51.373 52.037 0.076 0.000 0.712 169 A CB 1.487 20.525 19.000 0.064 0.000 1.303 169 A HN -0.058 nan 8.150 nan 0.000 0.418 170 V N -1.869 118.144 119.914 0.165 0.000 3.040 170 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 170 V C -1.170 175.102 176.094 0.298 0.000 1.115 170 V CA -0.688 61.789 62.300 0.294 0.000 0.998 170 V CB 1.816 33.798 31.823 0.265 0.000 1.042 170 V HN 0.905 nan 8.190 nan 0.000 0.433 171 D N 1.231 121.836 120.400 0.341 0.000 2.505 171 D HA 0.761 5.401 4.640 -0.000 0.000 0.249 171 D C -0.904 175.567 176.300 0.286 0.000 1.082 171 D CA -0.336 53.765 54.000 0.167 0.000 0.839 171 D CB 1.860 42.695 40.800 0.058 0.000 1.317 171 D HN 0.715 nan 8.370 nan 0.000 0.497 172 F N 1.289 121.303 119.950 0.107 0.000 2.650 172 F HA 0.659 5.186 4.527 0.000 0.000 0.320 172 F C -1.266 174.549 175.800 0.026 0.000 1.091 172 F CA -1.279 56.777 58.000 0.094 0.000 0.962 172 F CB 0.878 39.952 39.000 0.122 0.000 1.363 172 F HN 0.085 nan 8.300 nan 0.000 0.482 173 I N 3.662 124.400 120.570 0.281 0.000 2.307 173 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 173 I C -2.293 173.949 176.117 0.208 0.000 1.021 173 I CA -2.151 59.214 61.300 0.109 0.000 1.224 173 I CB 1.384 39.390 38.000 0.010 0.000 1.376 173 I HN 0.333 nan 8.210 nan 0.000 0.470 174 P HA 0.008 nan 4.420 nan 0.000 0.272 174 P C 1.117 178.420 177.300 0.005 0.000 1.223 174 P CA -0.235 62.982 63.100 0.195 0.000 0.784 174 P CB 1.337 33.139 31.700 0.169 0.000 0.923 175 V N 0.208 120.110 119.914 -0.019 0.000 2.568 175 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 175 V C 1.946 177.969 176.094 -0.118 0.000 1.072 175 V CA 1.841 64.080 62.300 -0.102 0.000 1.084 175 V CB -1.662 30.122 31.823 -0.065 0.000 0.676 175 V HN 0.533 nan 8.190 nan 0.000 0.469 176 E N 1.015 121.174 120.200 -0.069 0.000 2.347 176 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 176 E C 1.455 177.994 176.600 -0.101 0.000 1.008 176 E CA 1.122 57.481 56.400 -0.068 0.000 0.852 176 E CB -0.650 29.030 29.700 -0.034 0.000 0.783 176 E HN 0.647 nan 8.360 nan 0.000 0.505 177 N N 0.851 119.471 118.700 -0.133 0.000 2.290 177 N HA 0.055 4.795 4.740 -0.000 0.000 0.179 177 N C 2.020 177.373 175.510 -0.263 0.000 1.016 177 N CA 0.519 53.472 53.050 -0.162 0.000 0.871 177 N CB -0.144 38.252 38.487 -0.152 0.000 0.987 177 N HN 0.181 nan 8.380 nan 0.000 0.431 178 L N 0.834 121.825 121.223 -0.386 0.000 2.072 178 L HA -0.042 4.297 4.340 -0.000 0.000 0.205 178 L C 1.795 178.445 176.870 -0.368 0.000 1.079 178 L CA 1.085 55.526 54.840 -0.665 0.000 0.752 178 L CB -0.345 41.172 42.059 -0.904 0.000 0.906 178 L HN 0.157 nan 8.230 nan 0.000 0.436 179 E N -0.263 119.809 120.200 -0.214 0.000 2.204 179 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 179 E C 2.120 178.668 176.600 -0.087 0.000 0.989 179 E CA 1.657 57.993 56.400 -0.107 0.000 0.824 179 E CB -0.003 29.656 29.700 -0.068 0.000 0.756 179 E HN 0.609 nan 8.360 nan 0.000 0.477 180 T N -2.257 112.235 114.554 -0.104 0.000 2.976 180 T HA -0.034 4.316 4.350 -0.000 0.000 0.257 180 T C 2.047 176.703 174.700 -0.073 0.000 1.051 180 T CA 0.981 63.039 62.100 -0.070 0.000 1.141 180 T CB -0.366 68.466 68.868 -0.060 0.000 0.881 180 T HN -0.106 nan 8.240 nan 0.000 0.461 181 T N 2.000 116.481 114.554 -0.122 0.000 2.977 181 T HA 0.120 4.469 4.350 -0.000 0.000 0.271 181 T C 1.803 176.386 174.700 -0.195 0.000 1.105 181 T CA 1.055 63.085 62.100 -0.117 0.000 1.116 181 T CB -0.383 68.399 68.868 -0.143 0.000 0.878 181 T HN 0.383 nan 8.240 nan 0.000 0.509 182 M N 0.066 119.540 119.600 -0.211 0.000 2.357 182 M HA 0.122 4.602 4.480 -0.000 0.000 0.266 182 M C 2.309 178.633 176.300 0.040 0.000 1.095 182 M CA 1.032 56.234 55.300 -0.163 0.000 1.156 182 M CB -0.131 32.419 32.600 -0.083 0.000 1.365 182 M HN 0.019 nan 8.290 nan 0.000 0.447 183 R N -0.189 120.320 120.500 0.016 0.000 2.285 183 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 183 R C 1.299 177.631 176.300 0.053 0.000 1.068 183 R CA 0.135 56.257 56.100 0.036 0.000 1.004 183 R CB -0.200 30.108 30.300 0.014 0.000 0.873 183 R HN 0.170 nan 8.270 nan 0.000 0.467 184 S N 0.000 115.741 115.700 0.068 0.000 2.498 184 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 184 S CA 0.000 58.249 58.200 0.082 0.000 1.107 184 S CB 0.000 63.255 63.200 0.091 0.000 0.593 184 S HN 0.000 nan 8.310 nan 0.000 0.517