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 3hbd_1_A DATA FIRST_RESID 48 DATA SEQUENCE SVGGIISQSF FNGLAGGAAS ScEGKGFYTY NAFIAAANAY SGFGTTGSND DATA SEQUENCE VKKRELAAFF ANVMHETGGL cYINEKNPPI NYCQSSSTWP CTSGKSYHGR DATA SEQUENCE GPLQLSWNYN YGAAGKSIGF DGLNNPEKVG QDSTISFKTA VWFWMKNSNC DATA SEQUENCE HSAITSGQGF GGTIKAINSM ECNGGNSGEV SSRVNYYKKI CSQLGVDPGA DATA SEQUENCE NVSC 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 48 S HA 0.000 nan 4.470 nan 0.000 0.327 48 S C 0.000 174.594 174.600 -0.010 0.000 1.055 48 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 48 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 49 V N 2.048 121.947 119.914 -0.025 0.000 2.392 49 V HA -0.153 3.947 4.120 -0.033 0.000 0.249 49 V C 2.618 178.761 176.094 0.081 0.000 1.059 49 V CA 2.551 64.853 62.300 0.004 0.000 1.051 49 V CB -1.069 30.730 31.823 -0.039 0.000 0.658 49 V HN 0.633 nan 8.190 nan 0.000 0.455 50 G N -0.075 108.759 108.800 0.056 0.000 2.462 50 G HA2 -0.178 3.762 3.960 -0.033 0.000 0.220 50 G HA3 -0.178 3.762 3.960 -0.033 0.000 0.220 50 G C 1.541 176.525 174.900 0.140 0.000 1.121 50 G CA 0.924 46.109 45.100 0.142 0.000 0.758 50 G HN 0.603 nan 8.290 nan 0.000 0.559 51 G N 0.522 109.365 108.800 0.071 0.000 2.421 51 G HA2 -0.023 3.917 3.960 -0.033 0.000 0.217 51 G HA3 -0.023 3.917 3.960 -0.033 0.000 0.217 51 G C 1.662 176.581 174.900 0.032 0.000 1.143 51 G CA 0.618 45.746 45.100 0.046 0.000 0.784 51 G HN 0.464 nan 8.290 nan 0.000 0.541 52 I N 0.363 120.950 120.570 0.028 0.000 2.628 52 I HA 0.177 4.327 4.170 -0.033 0.000 0.255 52 I C 0.145 176.226 176.117 -0.060 0.000 1.119 52 I CA 0.306 61.593 61.300 -0.022 0.000 1.448 52 I CB 0.317 38.296 38.000 -0.034 0.000 1.133 52 I HN -0.063 nan 8.210 nan 0.000 0.438 53 I N 2.050 122.653 120.570 0.056 0.000 2.337 53 I HA 0.159 4.309 4.170 -0.033 0.000 0.285 53 I C 0.540 176.832 176.117 0.291 0.000 1.041 53 I CA -0.153 61.204 61.300 0.095 0.000 1.199 53 I CB 0.426 38.632 38.000 0.343 0.000 1.370 53 I HN 0.103 nan 8.210 nan 0.000 0.470 54 S N 4.513 120.297 115.700 0.141 0.000 2.614 54 S HA 0.140 4.590 4.470 -0.033 0.000 0.265 54 S C 1.040 175.420 174.600 -0.367 0.000 1.303 54 S CA -0.331 57.881 58.200 0.021 0.000 1.000 54 S CB 1.717 64.920 63.200 0.006 0.000 0.935 54 S HN 0.584 nan 8.310 nan 0.000 0.551 55 Q N 1.336 120.650 119.800 -0.811 0.000 2.096 55 Q HA -0.133 4.187 4.340 -0.033 0.000 0.204 55 Q C 2.184 177.962 176.000 -0.371 0.000 0.982 55 Q CA 2.324 57.483 55.803 -1.073 0.000 0.850 55 Q CB -0.913 27.477 28.738 -0.581 0.000 0.901 55 Q HN 0.812 nan 8.270 nan 0.000 0.422 56 S N -1.063 114.526 115.700 -0.185 0.000 2.356 56 S HA -0.162 4.289 4.470 -0.033 0.000 0.223 56 S C 1.610 176.175 174.600 -0.058 0.000 1.032 56 S CA 1.231 59.381 58.200 -0.084 0.000 1.005 56 S CB -0.646 62.530 63.200 -0.040 0.000 0.867 56 S HN 0.605 nan 8.310 nan 0.000 0.449 57 F N 1.059 120.925 119.950 -0.140 0.000 2.102 57 F HA -0.050 4.452 4.527 -0.042 0.000 0.298 57 F C 1.812 177.506 175.800 -0.177 0.000 1.105 57 F CA 1.835 59.749 58.000 -0.143 0.000 1.239 57 F CB -0.757 38.166 39.000 -0.129 0.000 0.991 57 F HN 0.345 nan 8.300 nan 0.000 0.474 58 F N 1.667 121.453 119.950 -0.273 0.000 2.102 58 F HA -0.239 4.269 4.527 -0.032 0.000 0.298 58 F C 2.189 177.797 175.800 -0.320 0.000 1.105 58 F CA 2.072 59.865 58.000 -0.345 0.000 1.239 58 F CB -0.704 38.272 39.000 -0.040 0.000 0.991 58 F HN -0.049 nan 8.300 nan 0.000 0.474 59 N N 0.642 119.337 118.700 -0.009 0.000 2.205 59 N HA -0.138 4.583 4.740 -0.033 0.000 0.186 59 N C 2.081 177.474 175.510 -0.195 0.000 1.015 59 N CA 1.244 54.266 53.050 -0.045 0.000 0.862 59 N CB -1.243 37.237 38.487 -0.013 0.000 0.986 59 N HN 0.479 nan 8.380 nan 0.000 0.429 60 G N 1.404 110.030 108.800 -0.290 0.000 2.446 60 G HA2 -0.190 3.750 3.960 -0.033 0.000 0.217 60 G HA3 -0.190 3.750 3.960 -0.033 0.000 0.217 60 G C 1.596 176.260 174.900 -0.393 0.000 1.168 60 G CA 0.484 45.391 45.100 -0.323 0.000 0.771 60 G HN 0.236 nan 8.290 nan 0.000 0.551 61 L N 0.457 121.304 121.223 -0.627 0.000 2.005 61 L HA -0.045 4.275 4.340 -0.033 0.000 0.207 61 L C 3.403 180.017 176.870 -0.428 0.000 1.072 61 L CA 1.244 55.724 54.840 -0.600 0.000 0.744 61 L CB -0.566 40.951 42.059 -0.904 0.000 0.895 61 L HN 0.337 nan 8.230 nan 0.000 0.433 62 A N 0.050 122.592 122.820 -0.463 0.000 2.014 62 A HA -0.045 4.255 4.320 -0.033 0.000 0.218 62 A C 2.229 179.749 177.584 -0.106 0.000 1.163 62 A CA 1.421 53.312 52.037 -0.243 0.000 0.652 62 A CB -0.854 18.061 19.000 -0.141 0.000 0.808 62 A HN 0.461 nan 8.150 nan 0.000 0.449 63 G N -1.024 107.704 108.800 -0.120 0.000 2.813 63 G HA2 0.224 4.165 3.960 -0.033 0.000 0.209 63 G HA3 0.224 4.165 3.960 -0.033 0.000 0.209 63 G C 1.248 176.110 174.900 -0.063 0.000 1.150 63 G CA 0.906 45.966 45.100 -0.067 0.000 0.785 63 G HN 0.599 nan 8.290 nan 0.000 0.535 64 G N 0.816 109.568 108.800 -0.080 0.000 2.448 64 G HA2 0.259 4.199 3.960 -0.033 0.000 0.218 64 G HA3 0.259 4.199 3.960 -0.033 0.000 0.218 64 G C 1.051 175.927 174.900 -0.040 0.000 1.135 64 G CA 0.711 45.778 45.100 -0.056 0.000 0.784 64 G HN 0.660 nan 8.290 nan 0.000 0.543 65 A N 0.564 123.358 122.820 -0.043 0.000 2.540 65 A HA 0.557 4.858 4.320 -0.033 0.000 0.239 65 A C 1.014 178.574 177.584 -0.041 0.000 1.061 65 A CA 0.272 52.283 52.037 -0.044 0.000 0.758 65 A CB -0.012 18.967 19.000 -0.035 0.000 0.991 65 A HN 1.185 nan 8.150 nan 0.000 0.502 66 A N 2.171 124.960 122.820 -0.052 0.000 2.531 66 A HA 0.363 4.663 4.320 -0.033 0.000 0.236 66 A C 1.662 179.222 177.584 -0.041 0.000 1.062 66 A CA 0.485 52.496 52.037 -0.044 0.000 0.760 66 A CB -0.171 18.798 19.000 -0.052 0.000 0.995 66 A HN 2.084 nan 8.150 nan 0.000 0.501 67 S N 1.164 116.847 115.700 -0.027 0.000 2.419 67 S HA -0.167 4.283 4.470 -0.033 0.000 0.233 67 S C 1.686 176.269 174.600 -0.027 0.000 1.016 67 S CA 1.581 59.770 58.200 -0.020 0.000 0.974 67 S CB -0.719 62.474 63.200 -0.011 0.000 0.786 67 S HN 1.634 nan 8.310 nan 0.000 0.492 68 S N -0.193 115.485 115.700 -0.036 0.000 2.607 68 S HA 0.162 4.612 4.470 -0.033 0.000 0.224 68 S C 0.760 175.318 174.600 -0.069 0.000 0.969 68 S CA -0.204 57.970 58.200 -0.042 0.000 0.927 68 S CB -1.383 61.797 63.200 -0.033 0.000 0.772 68 S HN 0.567 nan 8.310 nan 0.000 0.533 69 c N 3.544 122.086 118.600 -0.096 0.000 2.637 69 c HA 0.205 4.755 4.570 -0.033 0.000 0.418 69 c C 2.043 176.060 174.090 -0.122 0.000 1.319 69 c CA -0.440 55.790 56.329 -0.166 0.000 1.949 69 c CB 0.374 42.772 42.510 -0.188 0.000 2.639 69 c HN 0.702 nan 8.230 nan 0.000 0.594 70 E N 1.948 122.062 120.200 -0.144 0.000 2.153 70 E HA -0.117 4.213 4.350 -0.033 0.000 0.194 70 E C 2.001 178.516 176.600 -0.143 0.000 0.988 70 E CA 1.322 57.640 56.400 -0.136 0.000 0.811 70 E CB -0.177 29.429 29.700 -0.156 0.000 0.746 70 E HN 0.904 nan 8.360 nan 0.000 0.466 71 G N 1.562 110.300 108.800 -0.103 0.000 2.471 71 G HA2 -0.225 3.715 3.960 -0.033 0.000 0.219 71 G HA3 -0.225 3.715 3.960 -0.033 0.000 0.219 71 G C 0.816 175.779 174.900 0.105 0.000 1.125 71 G CA -0.074 45.003 45.100 -0.039 0.000 0.775 71 G HN 0.050 nan 8.290 nan 0.000 0.548 72 K N 0.941 121.382 120.400 0.067 0.000 2.402 72 K HA 0.399 4.699 4.320 -0.033 0.000 0.285 72 K C 1.234 177.898 176.600 0.106 0.000 1.054 72 K CA 0.715 57.057 56.287 0.091 0.000 1.001 72 K CB 0.033 32.554 32.500 0.035 0.000 0.946 72 K HN 0.357 nan 8.250 nan 0.000 0.473 73 G N 3.713 112.603 108.800 0.149 0.000 2.199 73 G HA2 -0.330 3.610 3.960 -0.033 0.000 0.254 73 G HA3 -0.330 3.610 3.960 -0.033 0.000 0.254 73 G C 0.557 175.550 174.900 0.155 0.000 0.982 73 G CA 0.318 45.499 45.100 0.135 0.000 0.632 73 G HN 0.613 nan 8.290 nan 0.000 0.529 74 F N 0.655 120.597 119.950 -0.014 0.000 2.315 74 F HA 0.498 5.004 4.527 -0.034 0.000 0.284 74 F C 1.006 176.797 175.800 -0.014 0.000 1.049 74 F CA -0.078 57.856 58.000 -0.110 0.000 1.323 74 F CB 0.272 39.079 39.000 -0.322 0.000 1.113 74 F HN 0.055 nan 8.300 nan 0.000 0.544 75 Y N 2.556 123.025 120.300 0.282 0.000 2.624 75 Y HA 0.291 4.823 4.550 -0.030 0.000 0.354 75 Y C 0.615 176.853 175.900 0.564 0.000 1.051 75 Y CA -0.717 57.630 58.100 0.411 0.000 1.377 75 Y CB -0.719 38.004 38.460 0.438 0.000 1.168 75 Y HN 0.001 nan 8.280 nan 0.000 0.525 76 T N -1.251 113.637 114.554 0.556 0.000 2.912 76 T HA 0.196 4.526 4.350 -0.033 0.000 0.288 76 T C 0.560 175.108 174.700 -0.252 0.000 1.030 76 T CA -0.739 61.519 62.100 0.264 0.000 1.020 76 T CB 1.084 70.012 68.868 0.100 0.000 1.056 76 T HN 0.473 nan 8.240 nan 0.000 0.480 77 Y N 2.501 122.360 120.300 -0.736 0.000 2.224 77 Y HA -0.136 4.393 4.550 -0.034 0.000 0.289 77 Y C 2.188 177.836 175.900 -0.421 0.000 1.146 77 Y CA 1.857 59.344 58.100 -1.021 0.000 1.182 77 Y CB -0.673 37.477 38.460 -0.516 0.000 0.983 77 Y HN 0.736 nan 8.280 nan 0.000 0.524 78 N N 0.139 118.687 118.700 -0.253 0.000 2.069 78 N HA -0.227 4.493 4.740 -0.033 0.000 0.191 78 N C 1.993 177.356 175.510 -0.244 0.000 1.031 78 N CA 1.381 54.287 53.050 -0.240 0.000 0.852 78 N CB -0.423 38.006 38.487 -0.096 0.000 1.018 78 N HN 0.461 nan 8.380 nan 0.000 0.423 79 A N 1.378 124.103 122.820 -0.158 0.000 1.898 79 A HA -0.128 4.172 4.320 -0.033 0.000 0.216 79 A C 2.018 179.507 177.584 -0.159 0.000 1.181 79 A CA 0.853 52.854 52.037 -0.060 0.000 0.620 79 A CB -0.850 18.222 19.000 0.121 0.000 0.819 79 A HN 0.313 nan 8.150 nan 0.000 0.442 80 F N 1.070 120.645 119.950 -0.625 0.000 2.075 80 F HA -0.185 4.323 4.527 -0.031 0.000 0.297 80 F C 1.935 177.448 175.800 -0.478 0.000 1.113 80 F CA 1.575 59.027 58.000 -0.913 0.000 1.218 80 F CB -0.203 38.195 39.000 -1.003 0.000 0.984 80 F HN 0.144 nan 8.300 nan 0.000 0.472 81 I N 0.977 121.107 120.570 -0.734 0.000 2.226 81 I HA -0.250 3.900 4.170 -0.033 0.000 0.245 81 I C 2.779 178.612 176.117 -0.474 0.000 1.100 81 I CA 1.404 62.281 61.300 -0.704 0.000 1.374 81 I CB -2.198 35.413 38.000 -0.649 0.000 1.057 81 I HN 0.282 nan 8.210 nan 0.000 0.413 82 A N 1.096 123.708 122.820 -0.346 0.000 1.883 82 A HA -0.189 4.111 4.320 -0.033 0.000 0.217 82 A C 2.591 180.061 177.584 -0.191 0.000 1.186 82 A CA 2.383 54.290 52.037 -0.217 0.000 0.624 82 A CB -0.866 18.047 19.000 -0.145 0.000 0.822 82 A HN 0.426 nan 8.150 nan 0.000 0.444 83 A N -0.368 122.333 122.820 -0.198 0.000 1.898 83 A HA 0.187 4.487 4.320 -0.033 0.000 0.216 83 A C 2.518 179.994 177.584 -0.181 0.000 1.181 83 A CA 2.099 54.080 52.037 -0.094 0.000 0.620 83 A CB -1.033 17.984 19.000 0.029 0.000 0.819 83 A HN 1.106 nan 8.150 nan 0.000 0.442 84 A N 0.233 122.789 122.820 -0.440 0.000 1.902 84 A HA -0.183 4.117 4.320 -0.033 0.000 0.217 84 A C 1.806 179.327 177.584 -0.104 0.000 1.181 84 A CA 1.856 53.698 52.037 -0.324 0.000 0.623 84 A CB -0.595 18.073 19.000 -0.553 0.000 0.818 84 A HN 0.521 nan 8.150 nan 0.000 0.443 85 N N 0.131 118.729 118.700 -0.170 0.000 2.459 85 N HA 0.053 4.773 4.740 -0.033 0.000 0.181 85 N C 1.464 176.906 175.510 -0.113 0.000 1.046 85 N CA 1.067 54.048 53.050 -0.114 0.000 0.904 85 N CB -0.341 38.065 38.487 -0.135 0.000 0.964 85 N HN 0.474 nan 8.380 nan 0.000 0.444 86 A N -0.783 121.951 122.820 -0.143 0.000 2.169 86 A HA 0.036 4.336 4.320 -0.033 0.000 0.212 86 A C -0.194 177.069 177.584 -0.535 0.000 1.153 86 A CA 0.459 52.317 52.037 -0.299 0.000 0.756 86 A CB -0.171 18.634 19.000 -0.325 0.000 0.813 86 A HN 0.221 nan 8.150 nan 0.000 0.471 87 Y N 0.584 120.855 120.300 -0.047 0.000 2.555 87 Y HA 0.327 4.857 4.550 -0.033 0.000 0.326 87 Y C 0.268 176.171 175.900 0.005 0.000 0.984 87 Y CA -0.758 57.328 58.100 -0.023 0.000 1.298 87 Y CB 1.101 39.523 38.460 -0.063 0.000 1.094 87 Y HN 0.047 nan 8.280 nan 0.000 0.500 88 S N 2.215 117.959 115.700 0.073 0.000 2.673 88 S HA 0.230 4.680 4.470 -0.033 0.000 0.308 88 S C 1.293 175.931 174.600 0.064 0.000 1.246 88 S CA 1.108 59.340 58.200 0.054 0.000 1.077 88 S CB 0.108 63.326 63.200 0.030 0.000 0.814 88 S HN 1.171 nan 8.310 nan 0.000 0.503 89 G N 2.594 111.435 108.800 0.068 0.000 2.234 89 G HA2 -0.275 3.665 3.960 -0.033 0.000 0.235 89 G HA3 -0.275 3.665 3.960 -0.033 0.000 0.235 89 G C 0.019 174.974 174.900 0.091 0.000 0.997 89 G CA -0.159 44.985 45.100 0.074 0.000 0.623 89 G HN 0.718 nan 8.290 nan 0.000 0.514 90 F N 2.826 122.743 119.950 -0.056 0.000 2.519 90 F HA 0.435 4.944 4.527 -0.030 0.000 0.375 90 F C 1.495 177.294 175.800 -0.001 0.000 1.084 90 F CA 0.790 58.767 58.000 -0.038 0.000 1.147 90 F CB 0.295 39.243 39.000 -0.088 0.000 1.088 90 F HN 1.200 nan 8.300 nan 0.000 0.555 91 G N 3.812 112.274 108.800 -0.563 0.000 2.187 91 G HA2 -0.344 3.596 3.960 -0.033 0.000 0.261 91 G HA3 -0.344 3.596 3.960 -0.033 0.000 0.261 91 G C 0.631 175.442 174.900 -0.149 0.000 1.000 91 G CA 0.790 45.631 45.100 -0.431 0.000 0.718 91 G HN 1.293 nan 8.290 nan 0.000 0.519 92 T N -3.556 110.967 114.554 -0.050 0.000 3.170 92 T HA 0.474 4.804 4.350 -0.033 0.000 0.288 92 T C 0.450 175.174 174.700 0.040 0.000 0.992 92 T CA 0.740 62.840 62.100 -0.000 0.000 0.909 92 T CB 0.889 69.761 68.868 0.007 0.000 1.133 92 T HN 0.271 nan 8.240 nan 0.000 0.530 93 T N 2.409 117.007 114.554 0.074 0.000 2.767 93 T HA 0.658 4.988 4.350 -0.033 0.000 0.284 93 T C 0.683 175.416 174.700 0.056 0.000 0.973 93 T CA 0.442 62.600 62.100 0.097 0.000 0.996 93 T CB 0.800 69.786 68.868 0.196 0.000 0.927 93 T HN 0.952 nan 8.240 nan 0.000 0.456 94 G N 3.015 111.839 108.800 0.040 0.000 2.698 94 G HA2 -0.109 3.831 3.960 -0.033 0.000 0.225 94 G HA3 -0.109 3.831 3.960 -0.033 0.000 0.225 94 G C 0.084 174.997 174.900 0.021 0.000 1.345 94 G CA -0.478 44.638 45.100 0.027 0.000 0.871 94 G HN 1.264 nan 8.290 nan 0.000 0.540 95 S N -0.032 115.679 115.700 0.018 0.000 2.608 95 S HA 0.307 4.757 4.470 -0.033 0.000 0.261 95 S C 1.575 176.182 174.600 0.012 0.000 1.314 95 S CA 0.564 58.773 58.200 0.014 0.000 0.992 95 S CB 0.897 64.106 63.200 0.014 0.000 0.935 95 S HN 0.823 nan 8.310 nan 0.000 0.564 96 N N 1.617 120.321 118.700 0.007 0.000 2.094 96 N HA -0.151 4.569 4.740 -0.033 0.000 0.191 96 N C 1.064 176.576 175.510 0.004 0.000 1.023 96 N CA 1.799 54.850 53.050 0.002 0.000 0.857 96 N CB -0.848 37.637 38.487 -0.003 0.000 1.013 96 N HN 0.666 nan 8.380 nan 0.000 0.426 97 D N 0.364 120.770 120.400 0.010 0.000 2.144 97 D HA -0.045 4.575 4.640 -0.033 0.000 0.200 97 D C 2.129 178.450 176.300 0.036 0.000 0.978 97 D CA 0.370 54.380 54.000 0.017 0.000 0.833 97 D CB -0.240 40.572 40.800 0.019 0.000 0.961 97 D HN 0.036 nan 8.370 nan 0.000 0.470 98 V N 1.235 121.171 119.914 0.037 0.000 2.295 98 V HA -0.247 3.853 4.120 -0.033 0.000 0.246 98 V C 2.315 178.442 176.094 0.056 0.000 1.049 98 V CA 1.585 63.916 62.300 0.052 0.000 1.024 98 V CB -0.373 31.474 31.823 0.039 0.000 0.648 98 V HN 0.182 nan 8.190 nan 0.000 0.447 99 K N 0.073 120.491 120.400 0.029 0.000 2.057 99 K HA -0.184 4.116 4.320 -0.033 0.000 0.207 99 K C 2.271 178.875 176.600 0.006 0.000 1.049 99 K CA 1.443 57.734 56.287 0.006 0.000 0.931 99 K CB -0.246 32.246 32.500 -0.013 0.000 0.714 99 K HN 0.413 nan 8.250 nan 0.000 0.440 100 K N 0.629 121.034 120.400 0.008 0.000 2.057 100 K HA -0.111 4.189 4.320 -0.033 0.000 0.207 100 K C 2.232 178.864 176.600 0.055 0.000 1.049 100 K CA 1.190 57.476 56.287 -0.003 0.000 0.931 100 K CB -0.060 32.423 32.500 -0.029 0.000 0.714 100 K HN 0.098 nan 8.250 nan 0.000 0.440 101 R N 0.772 121.335 120.500 0.104 0.000 2.092 101 R HA -0.154 4.167 4.340 -0.033 0.000 0.231 101 R C 2.329 178.825 176.300 0.328 0.000 1.119 101 R CA 1.389 57.627 56.100 0.230 0.000 0.970 101 R CB -0.089 30.360 30.300 0.249 0.000 0.864 101 R HN 0.334 nan 8.270 nan 0.000 0.440 102 E N 1.021 121.363 120.200 0.236 0.000 2.051 102 E HA -0.185 4.145 4.350 -0.033 0.000 0.192 102 E C 1.916 178.647 176.600 0.219 0.000 0.991 102 E CA 1.022 57.597 56.400 0.292 0.000 0.799 102 E CB -0.019 29.799 29.700 0.197 0.000 0.748 102 E HN 0.237 nan 8.360 nan 0.000 0.449 103 L N 0.397 121.676 121.223 0.092 0.000 2.056 103 L HA -0.120 4.200 4.340 -0.033 0.000 0.207 103 L C 2.671 179.759 176.870 0.363 0.000 1.078 103 L CA 1.059 55.980 54.840 0.135 0.000 0.749 103 L CB -0.447 41.674 42.059 0.104 0.000 0.901 103 L HN 0.237 nan 8.230 nan 0.000 0.433 104 A N 0.009 123.008 122.820 0.298 0.000 1.933 104 A HA -0.178 4.122 4.320 -0.033 0.000 0.218 104 A C 2.519 180.407 177.584 0.506 0.000 1.175 104 A CA 1.775 54.009 52.037 0.327 0.000 0.628 104 A CB -0.703 18.347 19.000 0.083 0.000 0.814 104 A HN 0.401 nan 8.150 nan 0.000 0.444 105 A N -1.236 121.959 122.820 0.625 0.000 1.898 105 A HA 0.008 4.309 4.320 -0.033 0.000 0.216 105 A C 2.033 179.947 177.584 0.551 0.000 1.181 105 A CA 1.511 54.015 52.037 0.778 0.000 0.620 105 A CB -0.689 18.831 19.000 0.867 0.000 0.819 105 A HN 0.671 nan 8.150 nan 0.000 0.442 106 F N -0.343 119.551 119.950 -0.092 0.000 2.075 106 F HA -0.156 4.349 4.527 -0.037 0.000 0.297 106 F C 1.931 177.584 175.800 -0.244 0.000 1.113 106 F CA 1.838 59.433 58.000 -0.675 0.000 1.218 106 F CB -0.459 38.048 39.000 -0.821 0.000 0.984 106 F HN 0.218 nan 8.300 nan 0.000 0.472 107 F N 0.222 120.224 119.950 0.087 0.000 2.186 107 F HA -0.092 4.413 4.527 -0.037 0.000 0.299 107 F C 2.545 178.297 175.800 -0.081 0.000 1.090 107 F CA 0.987 58.964 58.000 -0.039 0.000 1.307 107 F CB -0.968 38.098 39.000 0.110 0.000 1.019 107 F HN 0.094 nan 8.300 nan 0.000 0.489 108 A N 0.337 123.316 122.820 0.264 0.000 1.902 108 A HA -0.204 4.096 4.320 -0.033 0.000 0.217 108 A C 2.114 179.838 177.584 0.233 0.000 1.181 108 A CA 1.915 54.104 52.037 0.253 0.000 0.623 108 A CB -0.758 18.428 19.000 0.310 0.000 0.818 108 A HN 0.338 nan 8.150 nan 0.000 0.443 109 N N 0.105 118.970 118.700 0.275 0.000 2.142 109 N HA -0.113 4.607 4.740 -0.033 0.000 0.186 109 N C 1.788 177.294 175.510 -0.008 0.000 1.023 109 N CA 1.563 54.731 53.050 0.197 0.000 0.852 109 N CB -0.421 38.227 38.487 0.269 0.000 0.998 109 N HN 0.265 nan 8.380 nan 0.000 0.424 110 V N 2.027 121.790 119.914 -0.252 0.000 2.287 110 V HA -0.219 3.881 4.120 -0.033 0.000 0.248 110 V C 2.484 178.412 176.094 -0.275 0.000 1.053 110 V CA 1.282 63.374 62.300 -0.346 0.000 1.027 110 V CB -0.358 31.150 31.823 -0.525 0.000 0.646 110 V HN 0.266 nan 8.190 nan 0.000 0.447 111 M N -0.605 118.792 119.600 -0.338 0.000 2.159 111 M HA -0.178 4.282 4.480 -0.033 0.000 0.263 111 M C 2.195 178.251 176.300 -0.406 0.000 1.063 111 M CA 2.118 57.049 55.300 -0.615 0.000 1.110 111 M CB -1.450 30.314 32.600 -1.393 0.000 1.374 111 M HN 0.583 nan 8.290 nan 0.000 0.411 112 H N 0.867 119.817 119.070 -0.200 0.000 2.293 112 H HA -0.088 4.448 4.556 -0.033 0.000 0.300 112 H C 1.859 177.220 175.328 0.055 0.000 1.082 112 H CA 1.988 58.105 56.048 0.117 0.000 1.308 112 H CB 0.152 30.039 29.762 0.207 0.000 1.375 112 H HN 0.240 nan 8.280 nan 0.000 0.495 113 E N -0.434 119.759 120.200 -0.012 0.000 2.153 113 E HA -0.113 4.217 4.350 -0.033 0.000 0.194 113 E C 1.903 178.453 176.600 -0.084 0.000 0.988 113 E CA 1.707 58.072 56.400 -0.059 0.000 0.811 113 E CB -0.306 29.378 29.700 -0.027 0.000 0.746 113 E HN 0.750 nan 8.360 nan 0.000 0.466 114 T N -3.253 111.255 114.554 -0.076 0.000 3.105 114 T HA 0.359 4.689 4.350 -0.033 0.000 0.253 114 T C 1.225 176.019 174.700 0.157 0.000 1.047 114 T CA 0.386 62.506 62.100 0.034 0.000 0.944 114 T CB 0.414 69.216 68.868 -0.110 0.000 1.016 114 T HN 0.180 nan 8.240 nan 0.000 0.544 115 G N 1.134 109.987 108.800 0.088 0.000 2.295 115 G HA2 0.190 4.131 3.960 -0.033 0.000 0.287 115 G HA3 0.190 4.131 3.960 -0.033 0.000 0.287 115 G C 0.875 175.828 174.900 0.088 0.000 1.055 115 G CA 0.051 45.246 45.100 0.159 0.000 0.922 115 G HN 1.826 nan 8.290 nan 0.000 0.503 116 G N -1.002 107.789 108.800 -0.016 0.000 2.291 116 G HA2 0.019 3.959 3.960 -0.033 0.000 0.271 116 G HA3 0.019 3.959 3.960 -0.033 0.000 0.271 116 G C 0.764 175.605 174.900 -0.099 0.000 1.099 116 G CA 0.233 45.288 45.100 -0.075 0.000 0.919 116 G HN 1.951 nan 8.290 nan 0.000 0.496 117 L N -2.982 118.160 121.223 -0.134 0.000 3.843 117 L HA -0.297 4.023 4.340 -0.033 0.000 0.411 117 L C 2.197 179.140 176.870 0.123 0.000 1.205 117 L CA 0.884 55.684 54.840 -0.067 0.000 0.945 117 L CB -2.148 39.861 42.059 -0.083 0.000 1.929 117 L HN 0.691 nan 8.230 nan 0.000 0.934 118 c N -0.898 117.697 118.600 -0.009 0.000 2.519 118 c HA 0.089 4.639 4.570 -0.033 0.000 0.281 118 c C 1.305 175.214 174.090 -0.302 0.000 1.331 118 c CA 0.350 56.540 56.329 -0.232 0.000 1.725 118 c CB -0.121 42.087 42.510 -0.504 0.000 2.079 118 c HN 0.394 nan 8.230 nan 0.000 0.496 119 Y N 0.252 120.637 120.300 0.142 0.000 2.360 119 Y HA 0.466 4.996 4.550 -0.034 0.000 0.337 119 Y C 0.982 176.978 175.900 0.159 0.000 1.039 119 Y CA -0.567 57.583 58.100 0.083 0.000 1.109 119 Y CB 0.886 39.358 38.460 0.019 0.000 1.201 119 Y HN 0.083 nan 8.280 nan 0.000 0.458 120 I N 0.811 121.461 120.570 0.133 0.000 2.556 120 I HA -0.034 4.116 4.170 -0.033 0.000 0.251 120 I C 0.164 176.314 176.117 0.056 0.000 1.105 120 I CA 0.505 61.793 61.300 -0.021 0.000 1.436 120 I CB 0.059 37.790 38.000 -0.450 0.000 1.139 120 I HN 0.561 nan 8.210 nan 0.000 0.438 121 N N 2.124 120.859 118.700 0.058 0.000 2.430 121 N HA 0.121 4.841 4.740 -0.033 0.000 0.292 121 N C -0.468 175.039 175.510 -0.006 0.000 1.051 121 N CA -0.267 52.825 53.050 0.071 0.000 0.917 121 N CB 1.549 40.060 38.487 0.041 0.000 1.164 121 N HN 0.160 nan 8.380 nan 0.000 0.484 122 E N 1.600 121.786 120.200 -0.023 0.000 2.608 122 E HA -0.125 4.206 4.350 -0.033 0.000 0.259 122 E C -0.479 175.977 176.600 -0.240 0.000 0.951 122 E CA 0.421 56.736 56.400 -0.141 0.000 0.945 122 E CB 0.576 30.211 29.700 -0.108 0.000 0.916 122 E HN 0.208 nan 8.360 nan 0.000 0.477 123 K N 3.851 124.084 120.400 -0.278 0.000 2.339 123 K HA 0.027 4.327 4.320 -0.033 0.000 0.286 123 K C -0.379 176.110 176.600 -0.185 0.000 1.050 123 K CA -0.267 55.863 56.287 -0.261 0.000 0.956 123 K CB 0.383 32.675 32.500 -0.346 0.000 0.990 123 K HN 0.575 nan 8.250 nan 0.000 0.475 124 N N 2.428 121.029 118.700 -0.166 0.000 2.669 124 N HA -0.125 4.595 4.740 -0.033 0.000 0.266 124 N C -2.519 172.926 175.510 -0.109 0.000 1.024 124 N CA 0.386 53.360 53.050 -0.127 0.000 0.766 124 N CB -1.105 37.328 38.487 -0.091 0.000 0.898 124 N HN 0.483 nan 8.380 nan 0.000 0.548 125 P HA 0.092 nan 4.420 nan 0.000 0.267 125 P C -1.345 175.936 177.300 -0.032 0.000 1.205 125 P CA -0.846 62.238 63.100 -0.028 0.000 0.765 125 P CB 0.465 32.153 31.700 -0.019 0.000 0.828 126 P HA 0.053 nan 4.420 nan 0.000 0.231 126 P C 0.573 177.788 177.300 -0.140 0.000 1.168 126 P CA 0.934 63.982 63.100 -0.087 0.000 0.779 126 P CB 0.258 31.908 31.700 -0.084 0.000 0.844 127 I N -6.185 114.243 120.570 -0.237 0.000 3.279 127 I HA 0.462 4.612 4.170 -0.033 0.000 0.315 127 I C 0.447 176.437 176.117 -0.212 0.000 1.187 127 I CA -1.083 60.040 61.300 -0.294 0.000 0.953 127 I CB 1.073 38.793 38.000 -0.467 0.000 1.279 127 I HN -0.471 nan 8.210 nan 0.000 0.465 128 N N 0.397 119.012 118.700 -0.142 0.000 2.463 128 N HA 0.019 4.740 4.740 -0.033 0.000 0.181 128 N C -0.581 174.963 175.510 0.057 0.000 1.078 128 N CA 0.660 53.696 53.050 -0.024 0.000 0.902 128 N CB -0.375 38.102 38.487 -0.017 0.000 0.970 128 N HN 0.692 nan 8.380 nan 0.000 0.451 129 Y N -1.636 118.499 120.300 -0.275 0.000 3.305 129 Y HA -0.263 4.268 4.550 -0.033 0.000 0.209 129 Y C -0.374 175.499 175.900 -0.045 0.000 1.354 129 Y CA -0.285 57.413 58.100 -0.671 0.000 1.392 129 Y CB -2.464 35.451 38.460 -0.909 0.000 1.446 129 Y HN 0.046 nan 8.280 nan 0.000 0.553 130 C N 1.556 121.021 119.300 0.274 0.000 2.271 130 C HA 0.455 4.895 4.460 -0.033 0.000 0.323 130 C C 0.542 175.822 174.990 0.482 0.000 1.245 130 C CA -0.753 58.504 59.018 0.399 0.000 1.548 130 C CB 0.907 28.817 27.740 0.284 0.000 2.214 130 C HN 0.512 nan 8.230 nan 0.000 0.477 131 Q N 2.974 123.102 119.800 0.547 0.000 2.368 131 Q HA 0.383 4.703 4.340 -0.033 0.000 0.256 131 Q C 0.258 176.423 176.000 0.274 0.000 0.980 131 Q CA -0.068 55.967 55.803 0.387 0.000 0.887 131 Q CB 1.074 30.021 28.738 0.349 0.000 1.221 131 Q HN 0.878 nan 8.270 nan 0.000 0.458 132 S N 3.001 118.817 115.700 0.193 0.000 2.558 132 S HA 0.174 4.624 4.470 -0.033 0.000 0.293 132 S C -0.166 174.513 174.600 0.132 0.000 1.292 132 S CA -0.130 58.158 58.200 0.146 0.000 1.063 132 S CB 1.073 64.335 63.200 0.105 0.000 0.831 132 S HN 0.574 nan 8.310 nan 0.000 0.499 133 S N 1.416 117.191 115.700 0.126 0.000 2.533 133 S HA 0.480 4.930 4.470 -0.033 0.000 0.271 133 S C 0.598 175.234 174.600 0.061 0.000 1.143 133 S CA -0.169 58.097 58.200 0.111 0.000 0.891 133 S CB 1.175 64.500 63.200 0.209 0.000 1.105 133 S HN 1.157 nan 8.310 nan 0.000 0.468 134 S N 2.600 118.305 115.700 0.008 0.000 2.496 134 S HA 0.021 4.471 4.470 -0.033 0.000 0.224 134 S C 1.344 175.883 174.600 -0.102 0.000 0.996 134 S CA 1.062 59.243 58.200 -0.032 0.000 0.927 134 S CB -0.452 62.724 63.200 -0.040 0.000 0.774 134 S HN 0.702 nan 8.310 nan 0.000 0.524 135 T N 0.202 114.656 114.554 -0.167 0.000 2.939 135 T HA 0.114 4.444 4.350 -0.033 0.000 0.254 135 T C -0.162 174.218 174.700 -0.533 0.000 1.041 135 T CA 0.460 62.285 62.100 -0.459 0.000 1.142 135 T CB -0.208 68.273 68.868 -0.644 0.000 0.874 135 T HN 0.639 nan 8.240 nan 0.000 0.452 136 W N 3.253 124.575 121.300 0.038 0.000 2.148 136 W HA 0.344 4.985 4.660 -0.032 0.000 0.288 136 W C -2.806 173.722 176.519 0.014 0.000 0.920 136 W CA -2.450 54.912 57.345 0.027 0.000 1.904 136 W CB 0.630 30.129 29.460 0.065 0.000 2.083 136 W HN -0.055 nan 8.180 nan 0.000 0.398 137 P HA 0.009 nan 4.420 nan 0.000 0.267 137 P C 0.257 177.635 177.300 0.129 0.000 1.205 137 P CA 0.158 63.335 63.100 0.129 0.000 0.765 137 P CB 0.832 32.584 31.700 0.086 0.000 0.828 138 C N 2.995 122.377 119.300 0.138 0.000 2.662 138 C HA 0.177 4.617 4.460 -0.033 0.000 0.420 138 C C 1.213 176.333 174.990 0.216 0.000 1.314 138 C CA 0.139 59.278 59.018 0.202 0.000 1.963 138 C CB -0.726 27.171 27.740 0.262 0.000 2.686 138 C HN 0.517 nan 8.230 nan 0.000 0.609 139 T N 2.571 117.301 114.554 0.294 0.000 2.771 139 T HA 0.192 4.522 4.350 -0.033 0.000 0.291 139 T C 0.326 175.091 174.700 0.108 0.000 0.954 139 T CA 0.069 62.271 62.100 0.169 0.000 1.045 139 T CB 0.960 69.916 68.868 0.146 0.000 0.917 139 T HN 0.843 nan 8.240 nan 0.000 0.484 140 S N 2.621 118.364 115.700 0.072 0.000 2.563 140 S HA 0.334 4.785 4.470 -0.033 0.000 0.294 140 S C 1.600 176.202 174.600 0.003 0.000 1.279 140 S CA 0.794 59.018 58.200 0.040 0.000 1.069 140 S CB -0.499 62.721 63.200 0.033 0.000 0.828 140 S HN 1.292 nan 8.310 nan 0.000 0.497 141 G N 3.629 112.418 108.800 -0.019 0.000 2.176 141 G HA2 -0.179 3.761 3.960 -0.033 0.000 0.253 141 G HA3 -0.179 3.761 3.960 -0.033 0.000 0.253 141 G C -0.050 174.788 174.900 -0.104 0.000 0.979 141 G CA 0.262 45.334 45.100 -0.047 0.000 0.641 141 G HN 0.690 nan 8.290 nan 0.000 0.530 142 K N 0.400 120.702 120.400 -0.163 0.000 2.156 142 K HA 0.724 5.024 4.320 -0.033 0.000 0.250 142 K C -0.321 175.957 176.600 -0.537 0.000 0.955 142 K CA -0.381 55.689 56.287 -0.361 0.000 0.855 142 K CB 1.777 34.007 32.500 -0.449 0.000 1.101 142 K HN 0.225 nan 8.250 nan 0.000 0.434 143 S N 1.434 116.752 115.700 -0.637 0.000 2.473 143 S HA 0.439 4.889 4.470 -0.033 0.000 0.307 143 S C -0.832 173.203 174.600 -0.943 0.000 1.094 143 S CA -0.574 57.295 58.200 -0.552 0.000 1.070 143 S CB 0.314 63.436 63.200 -0.131 0.000 1.019 143 S HN 0.454 nan 8.310 nan 0.000 0.480 144 Y N 4.736 124.837 120.300 -0.331 0.000 2.811 144 Y HA 0.250 4.780 4.550 -0.034 0.000 0.330 144 Y C 1.322 176.966 175.900 -0.428 0.000 1.081 144 Y CA -0.849 56.904 58.100 -0.579 0.000 1.408 144 Y CB -0.525 37.691 38.460 -0.407 0.000 1.235 144 Y HN 0.710 nan 8.280 nan 0.000 0.529 145 H N -1.374 117.544 119.070 -0.253 0.000 2.730 145 H HA 0.298 4.834 4.556 -0.034 0.000 0.376 145 H C 0.729 175.857 175.328 -0.333 0.000 1.299 145 H CA -0.202 55.545 56.048 -0.501 0.000 1.447 145 H CB 0.861 30.520 29.762 -0.172 0.000 1.493 145 H HN 0.401 nan 8.280 nan 0.000 0.619 146 G N 1.106 109.782 108.800 -0.208 0.000 2.272 146 G HA2 0.234 4.175 3.960 -0.033 0.000 0.247 146 G HA3 0.234 4.175 3.960 -0.033 0.000 0.247 146 G C -0.253 174.687 174.900 0.066 0.000 1.272 146 G CA -0.477 44.562 45.100 -0.103 0.000 0.921 146 G HN 0.639 nan 8.290 nan 0.000 0.495 147 R N 1.405 121.921 120.500 0.027 0.000 2.725 147 R HA 0.699 5.019 4.340 -0.033 0.000 0.277 147 R C 0.310 176.631 176.300 0.033 0.000 0.987 147 R CA 0.041 56.174 56.100 0.054 0.000 0.901 147 R CB 2.173 32.514 30.300 0.069 0.000 1.207 147 R HN 1.263 nan 8.270 nan 0.000 0.463 148 G N 2.222 111.088 108.800 0.110 0.000 2.728 148 G HA2 -0.187 3.753 3.960 -0.033 0.000 0.294 148 G HA3 -0.187 3.753 3.960 -0.033 0.000 0.294 148 G C -2.217 172.724 174.900 0.068 0.000 1.342 148 G CA -0.949 44.260 45.100 0.181 0.000 0.866 148 G HN 0.428 nan 8.290 nan 0.000 0.534 149 P HA 0.039 nan 4.420 nan 0.000 0.218 149 P C 1.552 178.693 177.300 -0.266 0.000 1.148 149 P CA 1.221 64.086 63.100 -0.393 0.000 0.822 149 P CB 0.059 31.380 31.700 -0.632 0.000 0.784 150 L N -1.634 119.483 121.223 -0.177 0.000 3.014 150 L HA 0.208 4.528 4.340 -0.033 0.000 0.263 150 L C -0.033 176.708 176.870 -0.216 0.000 1.207 150 L CA -0.216 54.513 54.840 -0.185 0.000 1.017 150 L CB -0.140 41.830 42.059 -0.149 0.000 1.360 150 L HN -0.139 nan 8.230 nan 0.000 0.560 151 Q N 1.060 120.772 119.800 -0.146 0.000 2.453 151 Q HA -0.208 4.112 4.340 -0.033 0.000 0.330 151 Q C -0.121 175.761 176.000 -0.198 0.000 1.417 151 Q CA 0.484 56.210 55.803 -0.129 0.000 0.902 151 Q CB -1.422 27.253 28.738 -0.104 0.000 1.154 151 Q HN 0.320 nan 8.270 nan 0.000 0.395 152 L N 0.805 121.893 121.223 -0.224 0.000 2.667 152 L HA -0.036 4.284 4.340 -0.033 0.000 0.278 152 L C 0.026 176.770 176.870 -0.210 0.000 1.217 152 L CA 1.237 55.903 54.840 -0.290 0.000 0.935 152 L CB 0.496 42.305 42.059 -0.418 0.000 1.193 152 L HN 0.297 nan 8.230 nan 0.000 0.493 153 S N 3.557 119.190 115.700 -0.111 0.000 2.569 153 S HA 0.770 5.220 4.470 -0.033 0.000 0.280 153 S C -1.786 172.891 174.600 0.128 0.000 1.111 153 S CA -0.497 57.648 58.200 -0.091 0.000 0.887 153 S CB 1.119 64.083 63.200 -0.392 0.000 1.095 153 S HN 0.667 nan 8.310 nan 0.000 0.476 154 W N 1.840 123.170 121.300 0.049 0.000 3.078 154 W HA -0.215 4.424 4.660 -0.034 0.000 0.403 154 W C 0.925 177.237 176.519 -0.344 0.000 1.276 154 W CA -0.033 57.198 57.345 -0.189 0.000 0.459 154 W CB -0.834 28.174 29.460 -0.753 0.000 2.859 154 W HN 0.907 nan 8.180 nan 0.000 0.416 155 N N 1.403 119.949 118.700 -0.256 0.000 2.094 155 N HA -0.316 4.404 4.740 -0.033 0.000 0.191 155 N C 1.442 176.735 175.510 -0.362 0.000 1.023 155 N CA 2.782 55.393 53.050 -0.732 0.000 0.857 155 N CB -1.016 37.099 38.487 -0.620 0.000 1.013 155 N HN 0.787 nan 8.380 nan 0.000 0.426 156 Y N 0.522 120.791 120.300 -0.052 0.000 2.181 156 Y HA 0.047 4.577 4.550 -0.034 0.000 0.288 156 Y C 1.899 177.519 175.900 -0.467 0.000 1.146 156 Y CA 1.093 59.028 58.100 -0.276 0.000 1.164 156 Y CB -1.373 37.110 38.460 0.039 0.000 0.982 156 Y HN 0.033 nan 8.280 nan 0.000 0.515 157 N N -0.789 117.771 118.700 -0.235 0.000 2.142 157 N HA -0.163 4.557 4.740 -0.033 0.000 0.186 157 N C 1.424 176.791 175.510 -0.237 0.000 1.023 157 N CA 1.299 54.324 53.050 -0.042 0.000 0.852 157 N CB -0.428 38.122 38.487 0.106 0.000 0.998 157 N HN 0.245 nan 8.380 nan 0.000 0.424 158 Y N 1.127 121.241 120.300 -0.311 0.000 2.181 158 Y HA -0.114 4.417 4.550 -0.032 0.000 0.288 158 Y C 2.624 178.218 175.900 -0.510 0.000 1.146 158 Y CA 1.423 59.349 58.100 -0.289 0.000 1.164 158 Y CB -0.816 37.569 38.460 -0.124 0.000 0.982 158 Y HN 0.083 nan 8.280 nan 0.000 0.515 159 G N -0.564 107.934 108.800 -0.505 0.000 2.459 159 G HA2 -0.287 3.653 3.960 -0.033 0.000 0.217 159 G HA3 -0.287 3.653 3.960 -0.033 0.000 0.217 159 G C 1.912 176.191 174.900 -1.035 0.000 1.183 159 G CA 1.168 45.832 45.100 -0.728 0.000 0.776 159 G HN 0.483 nan 8.290 nan 0.000 0.552 160 A N 1.118 123.157 122.820 -1.303 0.000 1.873 160 A HA 0.294 4.595 4.320 -0.033 0.000 0.215 160 A C 2.849 180.000 177.584 -0.720 0.000 1.186 160 A CA 2.301 53.924 52.037 -0.691 0.000 0.616 160 A CB -0.889 17.988 19.000 -0.205 0.000 0.823 160 A HN 0.851 nan 8.150 nan 0.000 0.442 161 A N -0.355 121.732 122.820 -1.222 0.000 1.883 161 A HA 0.056 4.356 4.320 -0.033 0.000 0.217 161 A C 2.452 179.505 177.584 -0.885 0.000 1.186 161 A CA 2.131 53.191 52.037 -1.628 0.000 0.624 161 A CB -1.518 16.754 19.000 -1.214 0.000 0.822 161 A HN 0.776 nan 8.150 nan 0.000 0.444 162 G N -0.372 107.882 108.800 -0.910 0.000 2.446 162 G HA2 -0.312 3.628 3.960 -0.033 0.000 0.217 162 G HA3 -0.312 3.628 3.960 -0.033 0.000 0.217 162 G C 1.669 176.246 174.900 -0.537 0.000 1.168 162 G CA 1.283 45.672 45.100 -1.184 0.000 0.771 162 G HN 0.570 nan 8.290 nan 0.000 0.551 163 K N 0.537 120.735 120.400 -0.337 0.000 2.063 163 K HA -0.124 4.176 4.320 -0.033 0.000 0.208 163 K C 2.639 179.197 176.600 -0.070 0.000 1.048 163 K CA 1.780 58.005 56.287 -0.104 0.000 0.928 163 K CB -0.429 32.111 32.500 0.067 0.000 0.713 163 K HN 0.311 nan 8.250 nan 0.000 0.442 164 S N 0.393 116.017 115.700 -0.126 0.000 2.368 164 S HA -0.065 4.385 4.470 -0.033 0.000 0.224 164 S C 1.972 176.589 174.600 0.028 0.000 1.029 164 S CA 1.099 59.295 58.200 -0.005 0.000 0.988 164 S CB -0.106 63.114 63.200 0.032 0.000 0.838 164 S HN 0.375 nan 8.310 nan 0.000 0.462 165 I N 0.086 120.654 120.570 -0.004 0.000 2.703 165 I HA 0.221 4.372 4.170 -0.033 0.000 0.259 165 I C 1.502 177.707 176.117 0.148 0.000 1.151 165 I CA 0.678 62.058 61.300 0.133 0.000 1.470 165 I CB 0.007 38.169 38.000 0.270 0.000 1.112 165 I HN 0.544 nan 8.210 nan 0.000 0.437 166 G N 1.662 110.529 108.800 0.112 0.000 2.237 166 G HA2 -0.190 3.750 3.960 -0.033 0.000 0.153 166 G HA3 -0.190 3.750 3.960 -0.033 0.000 0.153 166 G C -0.166 174.864 174.900 0.215 0.000 1.039 166 G CA -0.164 45.003 45.100 0.111 0.000 0.719 166 G HN 0.367 nan 8.290 nan 0.000 0.491 167 F N -1.647 118.298 119.950 -0.008 0.000 2.664 167 F HA 0.803 5.310 4.527 -0.033 0.000 0.317 167 F C -0.726 175.086 175.800 0.021 0.000 1.108 167 F CA -1.779 56.227 58.000 0.010 0.000 0.957 167 F CB 1.379 40.389 39.000 0.016 0.000 1.365 167 F HN -0.043 nan 8.300 nan 0.000 0.475 168 D N 1.232 121.648 120.400 0.026 0.000 2.453 168 D HA 0.241 4.861 4.640 -0.033 0.000 0.223 168 D C 1.143 177.394 176.300 -0.082 0.000 1.183 168 D CA 0.265 54.225 54.000 -0.066 0.000 0.933 168 D CB 1.252 42.085 40.800 0.055 0.000 1.038 168 D HN 0.845 nan 8.370 nan 0.000 0.513 169 G N 3.085 111.650 108.800 -0.392 0.000 2.432 169 G HA2 -0.181 3.760 3.960 -0.033 0.000 0.219 169 G HA3 -0.181 3.760 3.960 -0.033 0.000 0.219 169 G C 1.568 176.554 174.900 0.142 0.000 1.135 169 G CA 0.378 45.379 45.100 -0.166 0.000 0.767 169 G HN 0.530 nan 8.290 nan 0.000 0.550 170 L N 0.168 121.441 121.223 0.084 0.000 2.095 170 L HA 0.073 4.394 4.340 -0.033 0.000 0.204 170 L C 2.368 179.382 176.870 0.240 0.000 1.080 170 L CA 0.680 55.627 54.840 0.179 0.000 0.759 170 L CB -0.229 41.902 42.059 0.121 0.000 0.914 170 L HN 0.099 nan 8.230 nan 0.000 0.439 171 N N -0.239 118.548 118.700 0.144 0.000 2.405 171 N HA -0.002 4.718 4.740 -0.033 0.000 0.175 171 N C 0.188 175.752 175.510 0.090 0.000 1.051 171 N CA 0.559 53.673 53.050 0.107 0.000 0.899 171 N CB 0.229 38.765 38.487 0.082 0.000 1.000 171 N HN 0.319 nan 8.380 nan 0.000 0.451 172 N N 0.727 119.511 118.700 0.139 0.000 2.646 172 N HA 0.159 4.880 4.740 -0.033 0.000 0.303 172 N C -2.059 173.583 175.510 0.221 0.000 1.921 172 N CA -0.831 52.306 53.050 0.146 0.000 0.872 172 N CB 1.658 40.251 38.487 0.177 0.000 1.327 172 N HN 0.119 nan 8.380 nan 0.000 0.492 173 P HA -0.192 nan 4.420 nan 0.000 0.218 173 P C 1.204 178.565 177.300 0.101 0.000 1.148 173 P CA 1.215 64.393 63.100 0.130 0.000 0.822 173 P CB 0.327 31.749 31.700 -0.464 0.000 0.784 174 E N 0.531 120.717 120.200 -0.023 0.000 2.267 174 E HA -0.202 4.128 4.350 -0.033 0.000 0.197 174 E C 1.805 178.402 176.600 -0.006 0.000 0.998 174 E CA 0.750 57.129 56.400 -0.036 0.000 0.830 174 E CB -0.515 29.152 29.700 -0.056 0.000 0.751 174 E HN 0.079 nan 8.360 nan 0.000 0.491 175 K N 0.816 121.224 120.400 0.014 0.000 2.152 175 K HA -0.110 4.190 4.320 -0.033 0.000 0.206 175 K C 2.111 178.632 176.600 -0.132 0.000 1.048 175 K CA 1.222 57.460 56.287 -0.081 0.000 0.933 175 K CB -0.183 32.207 32.500 -0.182 0.000 0.721 175 K HN 0.174 nan 8.250 nan 0.000 0.447 176 V N -0.042 119.816 119.914 -0.093 0.000 2.626 176 V HA -0.145 3.955 4.120 -0.033 0.000 0.252 176 V C 2.123 178.256 176.094 0.065 0.000 1.067 176 V CA 1.988 64.260 62.300 -0.045 0.000 1.081 176 V CB -0.491 31.351 31.823 0.031 0.000 0.686 176 V HN 0.374 nan 8.190 nan 0.000 0.468 177 G N -1.860 106.936 108.800 -0.006 0.000 3.088 177 G HA2 0.058 3.998 3.960 -0.033 0.000 0.217 177 G HA3 0.058 3.998 3.960 -0.033 0.000 0.217 177 G C 1.226 175.976 174.900 -0.249 0.000 1.159 177 G CA 0.019 45.012 45.100 -0.178 0.000 0.760 177 G HN 0.503 nan 8.290 nan 0.000 0.550 178 Q N -0.805 119.018 119.800 0.038 0.000 2.342 178 Q HA 0.096 4.416 4.340 -0.033 0.000 0.261 178 Q C -0.374 175.788 176.000 0.270 0.000 0.841 178 Q CA -0.108 55.759 55.803 0.107 0.000 0.969 178 Q CB 1.058 29.810 28.738 0.023 0.000 1.136 178 Q HN 0.273 nan 8.270 nan 0.000 0.528 179 D N 0.122 120.641 120.400 0.199 0.000 2.381 179 D HA 0.177 4.798 4.640 -0.033 0.000 0.235 179 D C 0.210 176.486 176.300 -0.041 0.000 1.068 179 D CA -0.060 53.983 54.000 0.070 0.000 0.832 179 D CB 1.735 42.518 40.800 -0.029 0.000 1.101 179 D HN -0.065 nan 8.370 nan 0.000 0.515 180 S N 2.004 117.517 115.700 -0.311 0.000 2.370 180 S HA -0.155 4.295 4.470 -0.033 0.000 0.226 180 S C 1.870 176.381 174.600 -0.148 0.000 1.033 180 S CA 1.387 59.221 58.200 -0.611 0.000 1.011 180 S CB 0.018 62.897 63.200 -0.535 0.000 0.852 180 S HN 0.590 nan 8.310 nan 0.000 0.457 181 T N 2.441 116.956 114.554 -0.065 0.000 2.737 181 T HA 0.084 4.414 4.350 -0.033 0.000 0.265 181 T C 1.757 176.480 174.700 0.038 0.000 1.038 181 T CA 0.943 63.054 62.100 0.018 0.000 1.144 181 T CB -0.373 68.485 68.868 -0.017 0.000 0.866 181 T HN 0.291 nan 8.240 nan 0.000 0.434 182 I N 0.842 121.389 120.570 -0.038 0.000 2.208 182 I HA -0.196 3.955 4.170 -0.033 0.000 0.245 182 I C 2.783 178.871 176.117 -0.048 0.000 1.097 182 I CA 0.891 62.129 61.300 -0.104 0.000 1.363 182 I CB -0.386 37.421 38.000 -0.321 0.000 1.051 182 I HN 0.238 nan 8.210 nan 0.000 0.413 183 S N 0.561 116.262 115.700 0.002 0.000 2.353 183 S HA -0.195 4.255 4.470 -0.033 0.000 0.222 183 S C 1.964 176.616 174.600 0.086 0.000 1.035 183 S CA 1.585 59.827 58.200 0.069 0.000 1.025 183 S CB -0.306 63.008 63.200 0.190 0.000 0.902 183 S HN 0.293 nan 8.310 nan 0.000 0.440 184 F N 1.833 121.875 119.950 0.152 0.000 2.171 184 F HA 0.034 4.540 4.527 -0.035 0.000 0.300 184 F C 2.313 178.203 175.800 0.150 0.000 1.090 184 F CA 1.194 59.316 58.000 0.205 0.000 1.293 184 F CB -0.285 38.854 39.000 0.231 0.000 1.013 184 F HN 0.172 nan 8.300 nan 0.000 0.486 185 K N -0.480 120.094 120.400 0.290 0.000 2.103 185 K HA -0.188 4.112 4.320 -0.033 0.000 0.207 185 K C 2.110 178.863 176.600 0.255 0.000 1.048 185 K CA 1.947 58.397 56.287 0.272 0.000 0.930 185 K CB -0.587 32.066 32.500 0.256 0.000 0.716 185 K HN 0.399 nan 8.250 nan 0.000 0.444 186 T N -1.087 113.589 114.554 0.203 0.000 2.833 186 T HA -0.084 4.246 4.350 -0.033 0.000 0.269 186 T C 2.030 176.928 174.700 0.331 0.000 1.054 186 T CA 1.107 63.346 62.100 0.231 0.000 1.135 186 T CB -0.168 68.748 68.868 0.080 0.000 0.869 186 T HN 0.172 nan 8.240 nan 0.000 0.466 187 A N 1.098 124.079 122.820 0.267 0.000 1.874 187 A HA 0.211 4.512 4.320 -0.033 0.000 0.214 187 A C 2.628 180.454 177.584 0.403 0.000 1.189 187 A CA 1.207 53.444 52.037 0.333 0.000 0.615 187 A CB -0.913 18.267 19.000 0.300 0.000 0.830 187 A HN 0.389 nan 8.150 nan 0.000 0.443 188 V N -1.679 118.323 119.914 0.148 0.000 2.343 188 V HA -0.274 3.826 4.120 -0.033 0.000 0.247 188 V C 2.218 178.048 176.094 -0.440 0.000 1.051 188 V CA 1.919 63.998 62.300 -0.369 0.000 1.036 188 V CB -1.086 30.326 31.823 -0.686 0.000 0.654 188 V HN 0.861 nan 8.190 nan 0.000 0.451 189 W N 0.497 121.408 121.300 -0.647 0.000 2.335 189 W HA -0.291 4.350 4.660 -0.032 0.000 0.311 189 W C 2.317 178.723 176.519 -0.187 0.000 1.213 189 W CA 1.991 58.942 57.345 -0.656 0.000 1.274 189 W CB -0.530 28.758 29.460 -0.285 0.000 1.148 189 W HN 0.311 nan 8.180 nan 0.000 0.498 190 F N -0.037 119.814 119.950 -0.166 0.000 2.102 190 F HA -0.192 4.314 4.527 -0.035 0.000 0.298 190 F C 2.339 178.015 175.800 -0.205 0.000 1.105 190 F CA 2.428 60.226 58.000 -0.336 0.000 1.239 190 F CB -1.047 37.981 39.000 0.047 0.000 0.991 190 F HN 0.074 nan 8.300 nan 0.000 0.474 191 W N 0.575 121.829 121.300 -0.076 0.000 2.338 191 W HA -0.244 4.393 4.660 -0.038 0.000 0.304 191 W C 1.765 178.184 176.519 -0.168 0.000 1.212 191 W CA 1.608 58.943 57.345 -0.017 0.000 1.264 191 W CB -0.147 29.450 29.460 0.229 0.000 1.142 191 W HN 0.091 nan 8.180 nan 0.000 0.512 192 M N -0.250 119.283 119.600 -0.112 0.000 2.447 192 M HA -0.021 4.439 4.480 -0.033 0.000 0.266 192 M C 1.531 177.648 176.300 -0.305 0.000 1.120 192 M CA 1.285 56.477 55.300 -0.180 0.000 1.166 192 M CB -0.773 31.721 32.600 -0.177 0.000 1.349 192 M HN -0.188 nan 8.290 nan 0.000 0.463 193 K N -1.068 119.008 120.400 -0.540 0.000 2.435 193 K HA 0.238 4.538 4.320 -0.033 0.000 0.199 193 K C 0.926 177.114 176.600 -0.687 0.000 1.153 193 K CA 0.335 56.296 56.287 -0.544 0.000 0.974 193 K CB 0.405 32.570 32.500 -0.558 0.000 0.997 193 K HN 0.296 nan 8.250 nan 0.000 0.547 194 N N 1.409 119.514 118.700 -0.990 0.000 2.235 194 N HA 0.022 4.742 4.740 -0.033 0.000 0.231 194 N C -0.808 174.178 175.510 -0.873 0.000 1.177 194 N CA 0.080 52.572 53.050 -0.930 0.000 0.874 194 N CB 0.777 38.482 38.487 -1.303 0.000 1.097 194 N HN 0.126 nan 8.380 nan 0.000 0.518 195 S N -1.048 114.170 115.700 -0.803 0.000 2.636 195 S HA 0.313 4.763 4.470 -0.033 0.000 0.268 195 S C -0.435 173.872 174.600 -0.489 0.000 1.159 195 S CA -0.761 57.011 58.200 -0.713 0.000 0.815 195 S CB 0.890 63.444 63.200 -1.077 0.000 1.130 195 S HN -0.034 nan 8.310 nan 0.000 0.471 196 N N 0.078 118.545 118.700 -0.388 0.000 2.370 196 N HA 0.155 4.875 4.740 -0.033 0.000 0.198 196 N C 1.160 176.428 175.510 -0.404 0.000 1.156 196 N CA 0.152 53.010 53.050 -0.319 0.000 0.839 196 N CB -0.882 37.466 38.487 -0.231 0.000 0.989 196 N HN 0.552 nan 8.380 nan 0.000 0.468 197 C N -0.243 118.697 119.300 -0.600 0.000 2.413 197 C HA -0.148 4.292 4.460 -0.033 0.000 0.278 197 C C 2.606 177.087 174.990 -0.847 0.000 1.224 197 C CA 0.620 59.074 59.018 -0.940 0.000 1.732 197 C CB -1.222 25.522 27.740 -1.661 0.000 2.050 197 C HN 0.591 nan 8.230 nan 0.000 0.463 198 H N 1.298 119.869 119.070 -0.832 0.000 2.321 198 H HA -0.146 4.390 4.556 -0.033 0.000 0.300 198 H C 2.376 177.613 175.328 -0.152 0.000 1.087 198 H CA 2.274 58.140 56.048 -0.304 0.000 1.319 198 H CB -0.167 29.549 29.762 -0.077 0.000 1.379 198 H HN 0.590 nan 8.280 nan 0.000 0.501 199 S N 0.725 116.286 115.700 -0.231 0.000 2.370 199 S HA -0.129 4.321 4.470 -0.033 0.000 0.226 199 S C 2.475 176.947 174.600 -0.212 0.000 1.033 199 S CA 1.093 59.160 58.200 -0.221 0.000 1.011 199 S CB -0.685 62.433 63.200 -0.136 0.000 0.852 199 S HN 0.551 nan 8.310 nan 0.000 0.457 200 A N 1.489 124.176 122.820 -0.220 0.000 1.877 200 A HA 0.061 4.361 4.320 -0.033 0.000 0.216 200 A C 2.176 179.685 177.584 -0.126 0.000 1.186 200 A CA 1.615 53.548 52.037 -0.172 0.000 0.620 200 A CB -0.780 18.099 19.000 -0.201 0.000 0.822 200 A HN 0.546 nan 8.150 nan 0.000 0.443 201 I N 0.185 120.685 120.570 -0.117 0.000 3.251 201 I HA -0.050 4.100 4.170 -0.033 0.000 0.277 201 I C 1.707 177.809 176.117 -0.026 0.000 1.268 201 I CA 1.763 63.062 61.300 -0.000 0.000 1.449 201 I CB 0.066 38.167 38.000 0.168 0.000 1.083 201 I HN 0.405 nan 8.210 nan 0.000 0.464 202 T N -3.626 110.845 114.554 -0.138 0.000 3.129 202 T HA 0.211 4.541 4.350 -0.033 0.000 0.267 202 T C 0.963 175.601 174.700 -0.104 0.000 1.018 202 T CA 0.386 62.400 62.100 -0.144 0.000 0.903 202 T CB -0.490 68.200 68.868 -0.297 0.000 1.067 202 T HN 0.295 nan 8.240 nan 0.000 0.549 203 S N -0.400 115.248 115.700 -0.086 0.000 2.937 203 S HA 0.563 5.013 4.470 -0.033 0.000 0.252 203 S C 1.534 176.110 174.600 -0.040 0.000 1.022 203 S CA 0.074 58.237 58.200 -0.061 0.000 1.079 203 S CB -0.051 63.106 63.200 -0.072 0.000 1.035 203 S HN 1.133 nan 8.310 nan 0.000 0.594 204 G N 1.673 110.458 108.800 -0.026 0.000 2.157 204 G HA2 -0.295 3.645 3.960 -0.033 0.000 0.248 204 G HA3 -0.295 3.645 3.960 -0.033 0.000 0.248 204 G C 0.632 175.526 174.900 -0.009 0.000 0.979 204 G CA 0.441 45.537 45.100 -0.006 0.000 0.650 204 G HN 0.553 nan 8.290 nan 0.000 0.529 205 Q N -0.025 119.758 119.800 -0.028 0.000 2.435 205 Q HA 0.381 4.701 4.340 -0.033 0.000 0.207 205 Q C 1.721 177.705 176.000 -0.026 0.000 0.956 205 Q CA 0.606 56.387 55.803 -0.038 0.000 0.917 205 Q CB 0.220 28.916 28.738 -0.070 0.000 0.997 205 Q HN 1.710 nan 8.270 nan 0.000 0.497 206 G N 0.841 109.643 108.800 0.003 0.000 2.782 206 G HA2 -0.348 3.592 3.960 -0.033 0.000 0.228 206 G HA3 -0.348 3.592 3.960 -0.033 0.000 0.228 206 G C -0.036 174.873 174.900 0.014 0.000 1.372 206 G CA -0.123 45.004 45.100 0.044 0.000 0.862 206 G HN 0.263 nan 8.290 nan 0.000 0.547 207 F N 1.945 121.774 119.950 -0.200 0.000 2.161 207 F HA 0.063 4.583 4.527 -0.011 0.000 0.300 207 F C 2.605 178.291 175.800 -0.191 0.000 1.089 207 F CA 2.955 60.734 58.000 -0.368 0.000 1.282 207 F CB -0.671 37.757 39.000 -0.954 0.000 1.010 207 F HN 0.737 nan 8.300 nan 0.000 0.485 208 G N -0.450 108.245 108.800 -0.175 0.000 2.432 208 G HA2 -0.211 3.729 3.960 -0.033 0.000 0.219 208 G HA3 -0.211 3.729 3.960 -0.033 0.000 0.219 208 G C 1.954 176.715 174.900 -0.233 0.000 1.135 208 G CA 0.666 45.638 45.100 -0.213 0.000 0.767 208 G HN 0.622 nan 8.290 nan 0.000 0.550 209 G N 0.601 109.291 108.800 -0.184 0.000 2.422 209 G HA2 -0.187 3.753 3.960 -0.033 0.000 0.218 209 G HA3 -0.187 3.753 3.960 -0.033 0.000 0.218 209 G C 1.988 176.743 174.900 -0.243 0.000 1.146 209 G CA 2.163 47.159 45.100 -0.175 0.000 0.769 209 G HN 0.591 nan 8.290 nan 0.000 0.547 210 T N -0.566 113.793 114.554 -0.325 0.000 2.857 210 T HA 0.067 4.397 4.350 -0.033 0.000 0.266 210 T C 2.400 176.898 174.700 -0.337 0.000 1.048 210 T CA 0.869 62.755 62.100 -0.357 0.000 1.139 210 T CB -0.242 68.469 68.868 -0.260 0.000 0.874 210 T HN 0.248 nan 8.240 nan 0.000 0.455 211 I N 1.227 121.521 120.570 -0.460 0.000 2.179 211 I HA -0.151 4.000 4.170 -0.033 0.000 0.242 211 I C 2.907 178.916 176.117 -0.179 0.000 1.088 211 I CA 1.454 62.558 61.300 -0.326 0.000 1.357 211 I CB -0.357 37.433 38.000 -0.349 0.000 1.051 211 I HN 0.205 nan 8.210 nan 0.000 0.409 212 K N 0.913 121.209 120.400 -0.175 0.000 2.063 212 K HA -0.196 4.105 4.320 -0.033 0.000 0.208 212 K C 2.238 178.777 176.600 -0.102 0.000 1.048 212 K CA 1.706 57.924 56.287 -0.116 0.000 0.928 212 K CB -0.311 32.121 32.500 -0.114 0.000 0.713 212 K HN 0.352 nan 8.250 nan 0.000 0.442 213 A N 0.836 123.571 122.820 -0.141 0.000 2.015 213 A HA -0.094 4.207 4.320 -0.033 0.000 0.219 213 A C 2.003 179.554 177.584 -0.055 0.000 1.163 213 A CA 1.169 53.120 52.037 -0.144 0.000 0.646 213 A CB -0.298 18.552 19.000 -0.250 0.000 0.806 213 A HN 0.178 nan 8.150 nan 0.000 0.448 214 I N -1.748 118.820 120.570 -0.003 0.000 2.512 214 I HA 0.025 4.175 4.170 -0.033 0.000 0.247 214 I C 0.474 176.655 176.117 0.107 0.000 1.094 214 I CA 0.589 61.970 61.300 0.135 0.000 1.427 214 I CB 0.218 38.303 38.000 0.141 0.000 1.149 214 I HN 0.259 nan 8.210 nan 0.000 0.438 215 N N -0.314 118.409 118.700 0.039 0.000 2.707 215 N HA 0.144 4.864 4.740 -0.033 0.000 0.249 215 N C 0.429 175.945 175.510 0.010 0.000 1.299 215 N CA 0.005 53.081 53.050 0.043 0.000 0.769 215 N CB 0.878 39.394 38.487 0.048 0.000 1.236 215 N HN -0.145 nan 8.380 nan 0.000 0.524 216 S N 1.998 117.703 115.700 0.009 0.000 2.381 216 S HA -0.245 4.206 4.470 -0.033 0.000 0.230 216 S C 1.791 176.391 174.600 0.001 0.000 1.052 216 S CA 2.139 60.336 58.200 -0.005 0.000 1.068 216 S CB -0.134 63.066 63.200 -0.000 0.000 0.918 216 S HN 0.731 nan 8.310 nan 0.000 0.448 217 M N 0.070 119.681 119.600 0.019 0.000 2.446 217 M HA 0.013 4.473 4.480 -0.033 0.000 0.263 217 M C 1.557 177.867 176.300 0.017 0.000 1.066 217 M CA 1.413 56.727 55.300 0.023 0.000 1.087 217 M CB -0.566 32.058 32.600 0.040 0.000 1.406 217 M HN 0.198 nan 8.290 nan 0.000 0.459 218 E N 0.685 120.890 120.200 0.009 0.000 2.216 218 E HA 0.006 4.336 4.350 -0.033 0.000 0.192 218 E C 0.568 177.164 176.600 -0.005 0.000 0.988 218 E CA 0.262 56.664 56.400 0.003 0.000 0.834 218 E CB 0.115 29.806 29.700 -0.015 0.000 0.772 218 E HN 0.535 nan 8.360 nan 0.000 0.479 219 C N 1.589 120.881 119.300 -0.014 0.000 2.563 219 C HA 0.099 4.539 4.460 -0.033 0.000 0.358 219 C C 0.818 175.804 174.990 -0.008 0.000 1.336 219 C CA -0.815 58.192 59.018 -0.018 0.000 2.454 219 C CB 0.028 27.748 27.740 -0.032 0.000 2.448 219 C HN 0.521 nan 8.230 nan 0.000 0.670 220 N N 0.604 119.300 118.700 -0.007 0.000 2.727 220 N HA -0.199 4.521 4.740 -0.033 0.000 0.249 220 N C 0.802 176.315 175.510 0.004 0.000 1.048 220 N CA 1.331 54.380 53.050 -0.001 0.000 0.714 220 N CB -1.443 37.042 38.487 -0.003 0.000 0.959 220 N HN 1.483 nan 8.380 nan 0.000 0.544 221 G N -1.850 106.954 108.800 0.007 0.000 2.155 221 G HA2 -0.325 3.615 3.960 -0.033 0.000 0.257 221 G HA3 -0.325 3.615 3.960 -0.033 0.000 0.257 221 G C 1.235 176.143 174.900 0.013 0.000 0.983 221 G CA 0.992 46.098 45.100 0.011 0.000 0.676 221 G HN 0.823 nan 8.290 nan 0.000 0.528 222 G N -0.124 108.684 108.800 0.012 0.000 2.421 222 G HA2 0.000 3.940 3.960 -0.033 0.000 0.216 222 G HA3 0.000 3.940 3.960 -0.033 0.000 0.216 222 G C 0.757 175.670 174.900 0.022 0.000 1.171 222 G CA 1.300 46.410 45.100 0.016 0.000 0.775 222 G HN 0.920 nan 8.290 nan 0.000 0.543 223 N N -0.856 117.857 118.700 0.022 0.000 2.732 223 N HA 0.073 4.793 4.740 -0.033 0.000 0.247 223 N C 1.219 176.745 175.510 0.027 0.000 1.305 223 N CA 0.453 53.520 53.050 0.029 0.000 0.762 223 N CB 1.104 39.615 38.487 0.039 0.000 1.361 223 N HN 0.081 nan 8.380 nan 0.000 0.545 224 S N 0.509 116.225 115.700 0.027 0.000 2.400 224 S HA -0.084 4.367 4.470 -0.033 0.000 0.232 224 S C 1.870 176.491 174.600 0.035 0.000 1.025 224 S CA 1.518 59.734 58.200 0.028 0.000 0.993 224 S CB -0.328 62.887 63.200 0.026 0.000 0.808 224 S HN 0.445 nan 8.310 nan 0.000 0.478 225 G N 1.210 110.035 108.800 0.042 0.000 2.408 225 G HA2 -0.073 3.868 3.960 -0.033 0.000 0.217 225 G HA3 -0.073 3.868 3.960 -0.033 0.000 0.217 225 G C 1.431 176.375 174.900 0.073 0.000 1.150 225 G CA 0.632 45.764 45.100 0.053 0.000 0.776 225 G HN 0.630 nan 8.290 nan 0.000 0.542 226 E N 0.065 120.306 120.200 0.070 0.000 2.047 226 E HA -0.088 4.243 4.350 -0.033 0.000 0.191 226 E C 2.772 179.354 176.600 -0.030 0.000 0.987 226 E CA 0.993 57.428 56.400 0.059 0.000 0.799 226 E CB -0.181 29.550 29.700 0.052 0.000 0.752 226 E HN 0.276 nan 8.360 nan 0.000 0.449 227 V N 1.331 121.242 119.914 -0.005 0.000 2.287 227 V HA -0.282 3.818 4.120 -0.033 0.000 0.248 227 V C 2.320 178.457 176.094 0.072 0.000 1.053 227 V CA 2.005 64.315 62.300 0.016 0.000 1.027 227 V CB -0.514 31.322 31.823 0.021 0.000 0.646 227 V HN 0.200 nan 8.190 nan 0.000 0.447 228 S N -0.494 115.245 115.700 0.065 0.000 2.382 228 S HA -0.217 4.234 4.470 -0.033 0.000 0.228 228 S C 2.223 176.869 174.600 0.078 0.000 1.027 228 S CA 1.661 59.903 58.200 0.071 0.000 0.991 228 S CB -0.387 62.842 63.200 0.048 0.000 0.823 228 S HN 0.633 nan 8.310 nan 0.000 0.469 229 S N 1.491 117.249 115.700 0.097 0.000 2.353 229 S HA -0.135 4.315 4.470 -0.033 0.000 0.222 229 S C 2.005 176.743 174.600 0.230 0.000 1.035 229 S CA 1.131 59.420 58.200 0.148 0.000 1.025 229 S CB -0.183 63.208 63.200 0.318 0.000 0.902 229 S HN 0.457 nan 8.310 nan 0.000 0.440 230 R N 0.028 120.660 120.500 0.220 0.000 2.073 230 R HA -0.036 4.284 4.340 -0.033 0.000 0.234 230 R C 2.337 178.899 176.300 0.437 0.000 1.134 230 R CA 1.655 57.991 56.100 0.393 0.000 0.952 230 R CB -0.830 29.647 30.300 0.296 0.000 0.850 230 R HN 0.330 nan 8.270 nan 0.000 0.433 231 V N 1.769 121.902 119.914 0.366 0.000 2.407 231 V HA -0.263 3.838 4.120 -0.033 0.000 0.248 231 V C 1.980 178.148 176.094 0.122 0.000 1.055 231 V CA 2.002 64.453 62.300 0.251 0.000 1.049 231 V CB -0.704 31.261 31.823 0.237 0.000 0.662 231 V HN 0.386 nan 8.190 nan 0.000 0.455 232 N N -0.429 118.318 118.700 0.079 0.000 2.069 232 N HA -0.213 4.507 4.740 -0.033 0.000 0.191 232 N C 1.788 177.287 175.510 -0.019 0.000 1.031 232 N CA 1.971 55.011 53.050 -0.017 0.000 0.852 232 N CB -0.396 38.027 38.487 -0.107 0.000 1.018 232 N HN 0.579 nan 8.380 nan 0.000 0.423 233 Y N -1.138 119.198 120.300 0.061 0.000 2.128 233 Y HA -0.289 4.238 4.550 -0.039 0.000 0.284 233 Y C 2.185 178.084 175.900 -0.002 0.000 1.154 233 Y CA 1.610 59.737 58.100 0.046 0.000 1.149 233 Y CB -0.449 38.074 38.460 0.105 0.000 0.976 233 Y HN 0.207 nan 8.280 nan 0.000 0.505 234 Y N 1.146 121.392 120.300 -0.090 0.000 2.181 234 Y HA -0.269 4.283 4.550 0.003 0.000 0.288 234 Y C 2.130 177.928 175.900 -0.171 0.000 1.146 234 Y CA 1.665 59.558 58.100 -0.344 0.000 1.164 234 Y CB -0.351 37.430 38.460 -1.131 0.000 0.982 234 Y HN -0.041 nan 8.280 nan 0.000 0.515 235 K N 0.056 120.372 120.400 -0.140 0.000 2.057 235 K HA -0.167 4.133 4.320 -0.033 0.000 0.207 235 K C 2.128 178.647 176.600 -0.136 0.000 1.049 235 K CA 1.734 57.921 56.287 -0.167 0.000 0.931 235 K CB -0.120 32.355 32.500 -0.040 0.000 0.714 235 K HN 0.265 nan 8.250 nan 0.000 0.440 236 K N 0.677 121.040 120.400 -0.062 0.000 2.026 236 K HA -0.096 4.204 4.320 -0.033 0.000 0.208 236 K C 2.084 178.671 176.600 -0.021 0.000 1.048 236 K CA 1.338 57.609 56.287 -0.028 0.000 0.929 236 K CB -0.121 32.386 32.500 0.011 0.000 0.713 236 K HN 0.079 nan 8.250 nan 0.000 0.439 237 I N 0.678 121.244 120.570 -0.006 0.000 2.252 237 I HA -0.342 3.809 4.170 -0.033 0.000 0.245 237 I C 2.427 178.514 176.117 -0.050 0.000 1.102 237 I CA 0.855 62.184 61.300 0.048 0.000 1.385 237 I CB -0.348 37.731 38.000 0.132 0.000 1.064 237 I HN 0.256 nan 8.210 nan 0.000 0.414 238 C N 0.678 119.838 119.300 -0.232 0.000 2.398 238 C HA -0.201 4.239 4.460 -0.033 0.000 0.276 238 C C 3.349 178.257 174.990 -0.136 0.000 1.222 238 C CA 1.576 60.440 59.018 -0.258 0.000 1.746 238 C CB -1.242 26.233 27.740 -0.441 0.000 2.039 238 C HN 0.670 nan 8.230 nan 0.000 0.470 239 S N 0.653 116.287 115.700 -0.110 0.000 2.383 239 S HA -0.287 4.163 4.470 -0.033 0.000 0.229 239 S C 1.642 176.224 174.600 -0.029 0.000 1.030 239 S CA 1.634 59.798 58.200 -0.060 0.000 1.002 239 S CB -0.710 62.461 63.200 -0.049 0.000 0.829 239 S HN 0.772 nan 8.310 nan 0.000 0.467 240 Q N 0.543 120.343 119.800 -0.000 0.000 2.224 240 Q HA 0.177 4.498 4.340 -0.033 0.000 0.203 240 Q C 1.953 177.973 176.000 0.032 0.000 0.970 240 Q CA 1.018 56.852 55.803 0.050 0.000 0.865 240 Q CB -0.298 28.526 28.738 0.144 0.000 0.922 240 Q HN 0.575 nan 8.270 nan 0.000 0.445 241 L N -0.948 120.258 121.223 -0.028 0.000 2.567 241 L HA 0.179 4.499 4.340 -0.033 0.000 0.225 241 L C 0.950 177.779 176.870 -0.069 0.000 1.119 241 L CA 0.254 55.036 54.840 -0.097 0.000 0.871 241 L CB 0.078 42.033 42.059 -0.174 0.000 1.036 241 L HN 0.334 nan 8.230 nan 0.000 0.459 242 G N 1.170 109.940 108.800 -0.051 0.000 2.221 242 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.265 242 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.265 242 G C -0.203 174.671 174.900 -0.043 0.000 1.041 242 G CA 0.432 45.508 45.100 -0.040 0.000 0.807 242 G HN 0.185 nan 8.290 nan 0.000 0.502 243 V N -0.354 119.524 119.914 -0.059 0.000 2.680 243 V HA 0.626 4.727 4.120 -0.033 0.000 0.309 243 V C 0.189 176.249 176.094 -0.058 0.000 1.052 243 V CA -0.584 61.686 62.300 -0.050 0.000 0.908 243 V CB 1.844 33.637 31.823 -0.049 0.000 1.001 243 V HN 0.395 nan 8.190 nan 0.000 0.431 244 D N 6.221 126.604 120.400 -0.028 0.000 2.455 244 D HA 0.253 4.873 4.640 -0.033 0.000 0.241 244 D C -1.676 174.620 176.300 -0.006 0.000 1.138 244 D CA -0.849 53.142 54.000 -0.015 0.000 0.877 244 D CB 1.772 42.578 40.800 0.009 0.000 1.187 244 D HN 0.383 nan 8.370 nan 0.000 0.451 245 P HA 0.121 nan 4.420 nan 0.000 0.226 245 P C 0.324 177.764 177.300 0.234 0.000 1.153 245 P CA 0.739 63.869 63.100 0.049 0.000 0.777 245 P CB 0.032 31.762 31.700 0.051 0.000 0.794 246 G N -0.759 108.126 108.800 0.142 0.000 2.681 246 G HA2 0.079 4.020 3.960 -0.033 0.000 0.220 246 G HA3 0.079 4.020 3.960 -0.033 0.000 0.220 246 G C -0.277 174.703 174.900 0.132 0.000 1.353 246 G CA -0.550 44.631 45.100 0.136 0.000 0.872 246 G HN 0.402 nan 8.290 nan 0.000 0.557 247 A N -0.700 122.183 122.820 0.106 0.000 2.269 247 A HA 0.742 5.042 4.320 -0.033 0.000 0.319 247 A C 1.002 178.639 177.584 0.088 0.000 1.110 247 A CA 0.715 52.803 52.037 0.084 0.000 0.847 247 A CB 0.372 19.406 19.000 0.056 0.000 1.161 247 A HN 2.054 nan 8.150 nan 0.000 0.497 248 N N -0.558 118.183 118.700 0.069 0.000 2.754 248 N HA -0.152 4.569 4.740 -0.033 0.000 0.248 248 N C 0.768 176.324 175.510 0.077 0.000 1.093 248 N CA 0.907 53.989 53.050 0.054 0.000 0.699 248 N CB -1.589 36.915 38.487 0.028 0.000 1.016 248 N HN 0.425 nan 8.380 nan 0.000 0.552 249 V N -0.803 119.184 119.914 0.120 0.000 2.358 249 V HA -0.144 3.956 4.120 -0.033 0.000 0.246 249 V C 1.533 177.746 176.094 0.198 0.000 1.047 249 V CA 2.221 64.632 62.300 0.186 0.000 1.035 249 V CB -0.135 31.822 31.823 0.224 0.000 0.658 249 V HN 0.638 nan 8.190 nan 0.000 0.452 250 S N -0.795 114.979 115.700 0.124 0.000 2.786 250 S HA 0.696 5.146 4.470 -0.033 0.000 0.307 250 S C -0.336 174.280 174.600 0.026 0.000 1.121 250 S CA -0.214 58.041 58.200 0.091 0.000 0.975 250 S CB 1.975 65.230 63.200 0.093 0.000 1.220 250 S HN 0.656 nan 8.310 nan 0.000 0.550 251 C N 0.000 119.303 119.300 0.005 0.000 2.653 251 C HA 0.000 4.440 4.460 -0.033 0.000 0.325 251 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 251 C CB 0.000 27.708 27.740 -0.053 0.000 2.134 251 C HN 0.000 nan 8.230 nan 0.000 0.568