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 1jbu_1_H DATA FIRST_RESID 20 DATA SEQUENCE KVcPKGEcPW QVLLLVXNGA QLcGGTLINT IWVVSAAHcF NWRNLIAVLG DATA SEQUENCE EHDXXXHDGD EQSRRVAQVI IPSTYVPGTT NHDIALLRLH QPVVLTDHVV DATA SEQUENCE PLCLPERTFV XXXXRFSLVS GWXXXXXXXX XTALELMVLN VPRLMTQDcL DATA SEQUENCE PXXXXNITEY MFcAYSDGKD ScKGDSGGPH ATHYRGTWYL TGIVSWGQXG DATA SEQUENCE cTVGHFGVYT RVSQYIEWLQ KLMRSEPRPG VLLRAPFP 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.566 176.600 -0.056 0.000 0.988 20 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 20 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 21 V N 0.601 120.477 119.914 -0.063 0.000 2.261 21 V HA -0.200 3.921 4.120 0.002 0.000 0.246 21 V C 0.900 176.923 176.094 -0.118 0.000 1.047 21 V CA 1.342 63.610 62.300 -0.054 0.000 1.015 21 V CB -0.143 31.627 31.823 -0.087 0.000 0.642 21 V HN 0.769 nan 8.190 nan 0.000 0.446 22 c N 2.008 120.489 118.600 -0.198 0.000 2.401 22 c HA 0.393 4.965 4.570 0.002 0.000 0.365 22 c C -2.073 171.916 174.090 -0.168 0.000 1.250 22 c CA -1.447 54.735 56.329 -0.245 0.000 2.131 22 c CB 0.525 42.809 42.510 -0.376 0.000 2.445 22 c HN 0.370 nan 8.230 nan 0.000 0.550 23 P HA 0.051 nan 4.420 nan 0.000 0.262 23 P C -0.137 177.099 177.300 -0.106 0.000 1.199 23 P CA 0.734 63.779 63.100 -0.090 0.000 0.763 23 P CB 0.165 31.836 31.700 -0.048 0.000 0.790 24 K N 2.710 123.053 120.400 -0.095 0.000 3.193 24 K HA -0.219 4.103 4.320 0.002 0.000 0.294 24 K C 1.021 177.545 176.600 -0.127 0.000 1.185 24 K CA 0.728 56.953 56.287 -0.103 0.000 0.866 24 K CB -2.342 30.088 32.500 -0.115 0.000 1.227 24 K HN 0.869 nan 8.250 nan 0.000 0.467 25 G N 0.353 109.069 108.800 -0.140 0.000 2.155 25 G HA2 -0.327 3.635 3.960 0.002 0.000 0.257 25 G HA3 -0.327 3.635 3.960 0.002 0.000 0.257 25 G C -0.337 174.430 174.900 -0.222 0.000 0.983 25 G CA 0.667 45.668 45.100 -0.165 0.000 0.676 25 G HN 0.515 nan 8.290 nan 0.000 0.528 26 E N 0.225 120.286 120.200 -0.232 0.000 2.070 26 E HA 0.408 4.759 4.350 0.002 0.000 0.261 26 E C 0.272 176.665 176.600 -0.344 0.000 0.926 26 E CA -0.698 55.545 56.400 -0.261 0.000 0.760 26 E CB 0.708 30.274 29.700 -0.223 0.000 1.133 26 E HN 0.286 nan 8.360 nan 0.000 0.420 27 c N 4.763 123.055 118.600 -0.514 0.000 2.632 27 c HA 0.087 4.659 4.570 0.002 0.000 0.415 27 c C -0.288 173.318 174.090 -0.806 0.000 1.332 27 c CA -1.252 54.531 56.329 -0.910 0.000 1.874 27 c CB 0.084 41.811 42.510 -1.305 0.000 2.596 27 c HN 0.673 nan 8.230 nan 0.000 0.590 28 P HA -0.116 nan 4.420 nan 0.000 0.223 28 P C 0.732 177.963 177.300 -0.116 0.000 1.144 28 P CA 1.615 64.536 63.100 -0.298 0.000 0.783 28 P CB -0.026 31.570 31.700 -0.173 0.000 0.771 29 W N -0.679 120.637 121.300 0.027 0.000 3.290 29 W HA 0.420 5.080 4.660 -0.000 0.000 0.287 29 W C 0.587 177.155 176.519 0.083 0.000 1.288 29 W CA -0.683 56.698 57.345 0.060 0.000 1.725 29 W CB -1.415 28.080 29.460 0.057 0.000 1.103 29 W HN -0.165 nan 8.180 nan 0.000 0.670 30 Q N 2.228 122.031 119.800 0.006 0.000 2.311 30 Q HA 0.329 4.670 4.340 0.002 0.000 0.272 30 Q C -0.773 175.385 176.000 0.264 0.000 1.012 30 Q CA 0.174 56.035 55.803 0.097 0.000 0.891 30 Q CB 1.032 29.662 28.738 -0.179 0.000 1.201 30 Q HN 0.128 nan 8.270 nan 0.000 0.391 31 V N 5.020 125.154 119.914 0.366 0.000 2.735 31 V HA 0.479 4.600 4.120 0.002 0.000 0.310 31 V C -1.074 175.248 176.094 0.380 0.000 1.061 31 V CA -1.038 61.462 62.300 0.334 0.000 0.913 31 V CB 1.750 33.708 31.823 0.224 0.000 1.005 31 V HN 0.760 nan 8.190 nan 0.000 0.428 32 L N 5.413 126.679 121.223 0.072 0.000 2.313 32 L HA 0.634 4.975 4.340 0.002 0.000 0.283 32 L C -0.858 175.847 176.870 -0.276 0.000 1.013 32 L CA 0.032 54.608 54.840 -0.441 0.000 0.816 32 L CB 1.218 42.566 42.059 -1.184 0.000 1.236 32 L HN 0.555 nan 8.230 nan 0.000 0.419 33 L N 6.408 127.485 121.223 -0.243 0.000 2.282 33 L HA 0.526 4.867 4.340 0.002 0.000 0.288 33 L C -0.697 176.012 176.870 -0.269 0.000 1.033 33 L CA -0.414 54.318 54.840 -0.181 0.000 0.807 33 L CB 1.259 43.258 42.059 -0.101 0.000 1.209 33 L HN 0.551 nan 8.230 nan 0.000 0.423 34 L N 3.899 124.969 121.223 -0.255 0.000 2.354 34 L HA 0.766 5.108 4.340 0.002 0.000 0.269 34 L C -0.393 176.276 176.870 -0.336 0.000 1.005 34 L CA -0.776 53.890 54.840 -0.290 0.000 0.819 34 L CB 2.343 44.254 42.059 -0.246 0.000 1.311 34 L HN 0.296 nan 8.230 nan 0.000 0.423 38 G N 0.070 108.772 108.800 -0.163 0.000 2.179 38 G HA2 -0.180 3.782 3.960 0.002 0.000 0.260 38 G HA3 -0.180 3.782 3.960 0.002 0.000 0.260 38 G C 0.283 175.084 174.900 -0.164 0.000 0.977 38 G CA 0.416 45.428 45.100 -0.147 0.000 0.641 38 G HN 0.769 nan 8.290 nan 0.000 0.533 39 A N 0.017 122.724 122.820 -0.188 0.000 2.303 39 A HA 0.734 5.055 4.320 0.002 0.000 0.317 39 A C 0.446 177.893 177.584 -0.228 0.000 1.149 39 A CA -0.216 51.712 52.037 -0.182 0.000 0.822 39 A CB 0.526 19.432 19.000 -0.157 0.000 1.131 39 A HN 0.447 nan 8.150 nan 0.000 0.493 40 Q N 0.736 120.409 119.800 -0.212 0.000 2.274 40 Q HA 0.128 4.469 4.340 0.002 0.000 0.280 40 Q C 0.348 176.212 176.000 -0.226 0.000 1.047 40 Q CA -0.024 55.631 55.803 -0.247 0.000 0.907 40 Q CB 0.800 29.404 28.738 -0.223 0.000 1.171 40 Q HN 0.716 nan 8.270 nan 0.000 0.381 41 L N 2.514 123.578 121.223 -0.265 0.000 2.435 41 L HA 0.284 4.625 4.340 0.002 0.000 0.195 41 L C -0.147 176.602 176.870 -0.201 0.000 1.072 41 L CA 1.081 55.769 54.840 -0.253 0.000 0.833 41 L CB 0.978 42.823 42.059 -0.357 0.000 1.081 41 L HN 0.747 nan 8.230 nan 0.000 0.485 42 c N -2.215 116.264 118.600 -0.203 0.000 3.249 42 c HA 0.692 5.263 4.570 0.002 0.000 0.350 42 c C 0.278 174.322 174.090 -0.076 0.000 1.431 42 c CA -0.649 55.605 56.329 -0.125 0.000 1.209 42 c CB 0.866 43.268 42.510 -0.180 0.000 1.546 42 c HN 0.548 nan 8.230 nan 0.000 0.450 43 G N -0.547 108.295 108.800 0.070 0.000 2.705 43 G HA2 0.831 4.792 3.960 0.002 0.000 0.299 43 G HA3 0.831 4.792 3.960 0.002 0.000 0.299 43 G C -0.378 174.639 174.900 0.196 0.000 1.315 43 G CA 0.190 45.431 45.100 0.236 0.000 1.045 43 G HN 1.534 nan 8.290 nan 0.000 0.517 44 G N -2.204 106.755 108.800 0.265 0.000 2.550 44 G HA2 0.555 4.516 3.960 0.002 0.000 0.293 44 G HA3 0.555 4.516 3.960 0.002 0.000 0.293 44 G C -1.461 173.603 174.900 0.274 0.000 1.402 44 G CA -0.350 44.890 45.100 0.234 0.000 0.784 44 G HN 0.730 nan 8.290 nan 0.000 0.482 45 T N 0.582 115.292 114.554 0.261 0.000 2.879 45 T HA 0.476 4.827 4.350 0.002 0.000 0.290 45 T C -0.740 174.117 174.700 0.261 0.000 0.993 45 T CA -0.360 61.916 62.100 0.293 0.000 0.975 45 T CB 1.724 70.745 68.868 0.255 0.000 0.981 45 T HN 0.577 nan 8.240 nan 0.000 0.439 46 L N 5.142 126.536 121.223 0.286 0.000 2.367 46 L HA 0.473 4.815 4.340 0.002 0.000 0.275 46 L C 0.839 177.844 176.870 0.225 0.000 1.129 46 L CA 0.120 55.108 54.840 0.247 0.000 0.839 46 L CB 0.153 42.359 42.059 0.245 0.000 1.133 46 L HN 0.792 nan 8.230 nan 0.000 0.453 47 I N 0.619 121.316 120.570 0.212 0.000 4.139 47 I HA 0.472 4.643 4.170 0.002 0.000 0.335 47 I C -0.305 175.915 176.117 0.172 0.000 1.327 47 I CA -0.251 61.152 61.300 0.173 0.000 1.112 47 I CB -0.049 38.046 38.000 0.159 0.000 1.058 47 I HN 0.712 nan 8.210 nan 0.000 0.396 48 N N -0.848 117.974 118.700 0.203 0.000 3.356 48 N HA 0.053 4.794 4.740 0.002 0.000 0.246 48 N C 0.515 176.126 175.510 0.168 0.000 1.480 48 N CA -0.012 53.150 53.050 0.186 0.000 0.877 48 N CB 0.256 38.873 38.487 0.216 0.000 1.431 48 N HN -0.050 nan 8.380 nan 0.000 0.500 49 T N -2.434 112.196 114.554 0.126 0.000 2.977 49 T HA 0.055 4.406 4.350 0.002 0.000 0.271 49 T C 1.078 175.792 174.700 0.024 0.000 1.105 49 T CA 1.137 63.282 62.100 0.075 0.000 1.116 49 T CB -0.485 68.412 68.868 0.049 0.000 0.878 49 T HN 0.509 nan 8.240 nan 0.000 0.509 50 I N -2.062 118.510 120.570 0.003 0.000 4.403 50 I HA 0.361 4.532 4.170 0.002 0.000 0.331 50 I C -0.409 175.493 176.117 -0.357 0.000 1.327 50 I CA -0.635 60.529 61.300 -0.226 0.000 1.175 50 I CB 0.770 38.547 38.000 -0.373 0.000 1.165 50 I HN 0.203 nan 8.210 nan 0.000 0.413 51 W N 0.558 121.888 121.300 0.051 0.000 2.666 51 W HA 0.613 5.273 4.660 0.000 0.000 0.334 51 W C -0.723 175.843 176.519 0.078 0.000 1.051 51 W CA -0.730 56.647 57.345 0.054 0.000 1.224 51 W CB 1.546 31.031 29.460 0.043 0.000 1.405 51 W HN -0.461 nan 8.180 nan 0.000 0.513 52 V N 3.316 123.429 119.914 0.333 0.000 2.656 52 V HA 0.517 4.638 4.120 0.002 0.000 0.307 52 V C -0.671 175.574 176.094 0.252 0.000 1.051 52 V CA -1.131 61.321 62.300 0.252 0.000 0.893 52 V CB 1.896 33.835 31.823 0.194 0.000 0.999 52 V HN 0.287 nan 8.190 nan 0.000 0.426 53 V N 3.308 123.358 119.914 0.226 0.000 2.435 53 V HA 0.743 4.865 4.120 0.002 0.000 0.290 53 V C 0.160 176.371 176.094 0.194 0.000 1.030 53 V CA 0.121 62.544 62.300 0.204 0.000 0.881 53 V CB 1.635 33.573 31.823 0.192 0.000 0.983 53 V HN 0.968 nan 8.190 nan 0.000 0.445 54 S N 2.925 118.732 115.700 0.179 0.000 2.998 54 S HA 0.913 5.384 4.470 0.002 0.000 0.323 54 S C -0.656 174.004 174.600 0.100 0.000 1.141 54 S CA 0.088 58.383 58.200 0.159 0.000 0.873 54 S CB 1.796 65.117 63.200 0.203 0.000 1.315 54 S HN 1.089 nan 8.310 nan 0.000 0.637 55 A N 0.381 123.217 122.820 0.027 0.000 2.324 55 A HA 0.783 5.104 4.320 0.002 0.000 0.330 55 A C 0.977 178.499 177.584 -0.103 0.000 1.165 55 A CA 0.051 52.041 52.037 -0.078 0.000 0.813 55 A CB 0.782 19.684 19.000 -0.163 0.000 1.197 55 A HN 1.262 nan 8.150 nan 0.000 0.484 56 A N 1.127 123.822 122.820 -0.209 0.000 1.972 56 A HA -0.164 4.158 4.320 0.002 0.000 0.219 56 A C 1.782 179.200 177.584 -0.277 0.000 1.169 56 A CA 1.840 53.670 52.037 -0.345 0.000 0.635 56 A CB -1.064 17.288 19.000 -1.080 0.000 0.810 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.521 117.421 119.070 -0.213 0.000 2.518 57 H HA -0.103 4.451 4.556 -0.004 0.000 0.289 57 H C 1.667 176.970 175.328 -0.041 0.000 1.051 57 H CA 1.393 57.448 56.048 0.011 0.000 1.280 57 H CB -0.790 29.020 29.762 0.081 0.000 1.380 57 H HN 0.425 nan 8.280 nan 0.000 0.566 58 c N 0.756 119.030 118.600 -0.543 0.000 2.437 58 c HA 0.064 4.635 4.570 0.002 0.000 0.283 58 c C 0.477 174.136 174.090 -0.719 0.000 1.424 58 c CA 0.059 55.991 56.329 -0.662 0.000 1.782 58 c CB -1.576 40.401 42.510 -0.889 0.000 1.833 58 c HN 0.300 nan 8.230 nan 0.000 0.532 59 F N 0.456 120.426 119.950 0.034 0.000 2.469 59 F HA 0.282 4.819 4.527 0.016 0.000 0.332 59 F C 0.745 176.554 175.800 0.015 0.000 1.103 59 F CA -1.049 56.980 58.000 0.048 0.000 0.979 59 F CB -0.123 38.881 39.000 0.006 0.000 1.137 59 F HN -0.005 nan 8.300 nan 0.000 0.463 60 N N 0.889 119.654 118.700 0.108 0.000 2.600 60 N HA -0.253 4.489 4.740 0.002 0.000 0.258 60 N C -1.259 174.429 175.510 0.297 0.000 0.992 60 N CA 0.243 53.389 53.050 0.159 0.000 0.848 60 N CB -0.345 38.212 38.487 0.115 0.000 0.990 60 N HN 0.336 nan 8.380 nan 0.000 0.575 61 W N 0.228 121.530 121.300 0.003 0.000 2.287 61 W HA 0.234 4.886 4.660 -0.014 0.000 0.313 61 W C 1.406 177.924 176.519 -0.002 0.000 1.267 61 W CA -0.799 56.547 57.345 0.003 0.000 1.201 61 W CB 0.291 29.762 29.460 0.018 0.000 1.196 61 W HN 0.044 nan 8.180 nan 0.000 0.536 62 R N 1.668 122.262 120.500 0.158 0.000 2.308 62 R HA 0.063 4.404 4.340 0.002 0.000 0.202 62 R C -0.235 176.103 176.300 0.062 0.000 0.898 62 R CA 0.327 56.477 56.100 0.083 0.000 1.046 62 R CB 0.139 30.458 30.300 0.030 0.000 1.026 62 R HN 0.617 nan 8.270 nan 0.000 0.512 63 N N -0.810 117.926 118.700 0.061 0.000 3.373 63 N HA 0.191 4.932 4.740 0.002 0.000 0.275 63 N C -1.955 173.555 175.510 -0.000 0.000 1.489 63 N CA -0.916 52.151 53.050 0.029 0.000 0.872 63 N CB 0.893 39.365 38.487 -0.025 0.000 1.555 63 N HN -0.084 nan 8.380 nan 0.000 0.500 64 L N -0.036 121.183 121.223 -0.006 0.000 2.596 64 L HA 0.666 5.008 4.340 0.002 0.000 0.265 64 L C -2.020 174.831 176.870 -0.031 0.000 0.962 64 L CA -0.470 54.351 54.840 -0.031 0.000 0.891 64 L CB 1.133 43.271 42.059 0.131 0.000 1.248 64 L HN 0.669 nan 8.230 nan 0.000 0.410 65 I N 3.923 124.445 120.570 -0.081 0.000 2.441 65 I HA 0.703 4.875 4.170 0.002 0.000 0.295 65 I C 0.299 176.376 176.117 -0.067 0.000 0.994 65 I CA -0.669 60.592 61.300 -0.065 0.000 1.144 65 I CB 1.739 39.687 38.000 -0.087 0.000 1.314 65 I HN 0.757 nan 8.210 nan 0.000 0.445 66 A N 6.675 129.476 122.820 -0.031 0.000 2.276 66 A HA 0.715 5.036 4.320 0.002 0.000 0.316 66 A C -0.534 177.035 177.584 -0.024 0.000 1.229 66 A CA -0.460 51.567 52.037 -0.017 0.000 0.851 66 A CB 0.878 19.896 19.000 0.029 0.000 1.165 66 A HN 0.440 nan 8.150 nan 0.000 0.513 67 V N 4.305 124.189 119.914 -0.050 0.000 2.459 67 V HA 0.529 4.651 4.120 0.002 0.000 0.295 67 V C -0.264 175.855 176.094 0.041 0.000 1.029 67 V CA -0.502 61.774 62.300 -0.039 0.000 0.874 67 V CB 1.210 32.956 31.823 -0.129 0.000 0.985 67 V HN 0.762 nan 8.190 nan 0.000 0.438 68 L N 2.969 124.242 121.223 0.084 0.000 2.309 68 L HA 0.962 5.303 4.340 0.002 0.000 0.261 68 L C 0.611 177.578 176.870 0.161 0.000 1.021 68 L CA 0.057 54.983 54.840 0.144 0.000 0.823 68 L CB 1.646 43.779 42.059 0.122 0.000 1.366 68 L HN 0.931 nan 8.230 nan 0.000 0.423 69 G N 1.285 110.199 108.800 0.191 0.000 2.587 69 G HA2 -0.207 3.754 3.960 0.002 0.000 0.212 69 G HA3 -0.207 3.754 3.960 0.002 0.000 0.212 69 G C -0.428 174.594 174.900 0.203 0.000 1.327 69 G CA -0.336 44.872 45.100 0.180 0.000 0.898 69 G HN 0.729 nan 8.290 nan 0.000 0.551 70 E N 1.058 121.265 120.200 0.012 0.000 2.328 70 E HA 0.343 4.694 4.350 0.002 0.000 0.265 70 E C 1.328 177.912 176.600 -0.027 0.000 1.057 70 E CA 0.246 56.541 56.400 -0.175 0.000 0.916 70 E CB 0.102 29.548 29.700 -0.423 0.000 0.993 70 E HN 0.706 nan 8.360 nan 0.000 0.446 71 H N 2.134 121.200 119.070 -0.007 0.000 3.233 71 H HA 0.334 4.892 4.556 0.004 0.000 0.263 71 H C -0.256 175.086 175.328 0.024 0.000 1.168 71 H CA -0.342 55.728 56.048 0.037 0.000 1.159 71 H CB 0.696 30.542 29.762 0.140 0.000 1.593 71 H HN 0.464 nan 8.280 nan 0.000 0.580 77 D N 1.172 121.609 120.400 0.062 0.000 2.429 77 D HA -0.137 4.505 4.640 0.002 0.000 0.162 77 D C 1.197 177.513 176.300 0.028 0.000 1.615 77 D CA 1.814 55.835 54.000 0.035 0.000 1.630 77 D CB -0.864 39.961 40.800 0.041 0.000 1.347 77 D HN 0.799 nan 8.370 nan 0.000 0.454 78 G N 1.729 110.546 108.800 0.028 0.000 2.151 78 G HA2 0.110 4.071 3.960 0.002 0.000 0.269 78 G HA3 0.110 4.071 3.960 0.002 0.000 0.269 78 G C 0.432 175.319 174.900 -0.021 0.000 1.069 78 G CA 1.032 46.133 45.100 0.002 0.000 1.080 78 G HN 0.326 nan 8.290 nan 0.000 0.405 79 D N 0.220 120.629 120.400 0.016 0.000 2.686 79 D HA -0.179 4.462 4.640 0.002 0.000 0.235 79 D C 0.374 176.700 176.300 0.044 0.000 1.160 79 D CA 1.694 55.721 54.000 0.046 0.000 0.645 79 D CB -0.524 40.341 40.800 0.107 0.000 1.039 79 D HN 0.783 nan 8.370 nan 0.000 0.423 80 E N 0.493 120.718 120.200 0.041 0.000 2.210 80 E HA 0.449 4.801 4.350 0.002 0.000 0.266 80 E C -0.700 175.927 176.600 0.046 0.000 0.883 80 E CA -0.570 55.863 56.400 0.054 0.000 0.761 80 E CB 1.025 30.753 29.700 0.048 0.000 1.156 80 E HN 0.158 nan 8.360 nan 0.000 0.412 81 Q N 1.571 121.403 119.800 0.053 0.000 2.375 81 Q HA 0.509 4.850 4.340 0.002 0.000 0.271 81 Q C -1.339 174.678 176.000 0.028 0.000 1.074 81 Q CA -0.903 54.924 55.803 0.039 0.000 0.808 81 Q CB 2.595 31.361 28.738 0.046 0.000 1.327 81 Q HN 0.359 nan 8.270 nan 0.000 0.441 82 S N 1.360 117.068 115.700 0.014 0.000 2.542 82 S HA 0.663 5.134 4.470 0.002 0.000 0.293 82 S C -0.985 173.619 174.600 0.006 0.000 1.089 82 S CA -0.859 57.341 58.200 0.001 0.000 0.961 82 S CB 1.146 64.336 63.200 -0.016 0.000 1.062 82 S HN 0.340 nan 8.310 nan 0.000 0.483 83 R N 1.799 122.302 120.500 0.005 0.000 2.533 83 R HA 0.351 4.693 4.340 0.002 0.000 0.288 83 R C -0.850 175.457 176.300 0.012 0.000 1.039 83 R CA -0.649 55.460 56.100 0.014 0.000 0.909 83 R CB 1.598 31.906 30.300 0.015 0.000 1.195 83 R HN 0.626 nan 8.270 nan 0.000 0.438 84 R N 0.981 121.495 120.500 0.023 0.000 2.537 84 R HA 0.193 4.534 4.340 0.002 0.000 0.280 84 R C 0.006 176.317 176.300 0.019 0.000 1.058 84 R CA -0.189 55.917 56.100 0.009 0.000 1.057 84 R CB 0.617 30.910 30.300 -0.011 0.000 0.973 84 R HN 0.177 nan 8.270 nan 0.000 0.438 85 V N 3.423 123.345 119.914 0.014 0.000 2.385 85 V HA 0.092 4.214 4.120 0.002 0.000 0.269 85 V C 1.090 177.186 176.094 0.003 0.000 1.043 85 V CA 0.196 62.506 62.300 0.016 0.000 0.906 85 V CB 1.023 32.876 31.823 0.049 0.000 0.995 85 V HN 1.003 nan 8.190 nan 0.000 0.467 86 A N 4.263 127.073 122.820 -0.016 0.000 1.929 86 A HA 0.023 4.344 4.320 0.002 0.000 0.216 86 A C 0.935 178.503 177.584 -0.028 0.000 1.176 86 A CA 0.996 53.018 52.037 -0.026 0.000 0.628 86 A CB 0.068 19.063 19.000 -0.008 0.000 0.816 86 A HN 0.759 nan 8.150 nan 0.000 0.444 87 Q N -1.515 118.263 119.800 -0.036 0.000 2.426 87 Q HA 0.545 4.886 4.340 0.002 0.000 0.278 87 Q C -2.282 173.692 176.000 -0.043 0.000 1.007 87 Q CA -0.511 55.273 55.803 -0.031 0.000 0.850 87 Q CB 2.268 31.000 28.738 -0.011 0.000 1.427 87 Q HN 0.089 nan 8.270 nan 0.000 0.391 88 V N 4.367 124.218 119.914 -0.106 0.000 2.487 88 V HA 0.582 4.703 4.120 0.002 0.000 0.298 88 V C -0.647 175.359 176.094 -0.147 0.000 1.028 88 V CA -0.506 61.664 62.300 -0.218 0.000 0.860 88 V CB 1.726 33.184 31.823 -0.608 0.000 0.991 88 V HN 0.651 nan 8.190 nan 0.000 0.427 89 I N 6.180 126.710 120.570 -0.066 0.000 2.436 89 I HA 0.594 4.765 4.170 0.002 0.000 0.289 89 I C -0.403 175.789 176.117 0.125 0.000 1.010 89 I CA -0.551 60.757 61.300 0.013 0.000 1.098 89 I CB 1.806 39.798 38.000 -0.012 0.000 1.266 89 I HN 0.595 nan 8.210 nan 0.000 0.434 90 I N 4.388 125.056 120.570 0.163 0.000 2.693 90 I HA 0.711 4.882 4.170 0.002 0.000 0.303 90 I C -2.678 173.630 176.117 0.319 0.000 1.025 90 I CA -2.535 58.881 61.300 0.194 0.000 1.086 90 I CB 2.084 40.092 38.000 0.013 0.000 1.268 90 I HN 0.214 nan 8.210 nan 0.000 0.440 91 P HA 0.072 nan 4.420 nan 0.000 0.274 91 P C 0.579 177.915 177.300 0.060 0.000 1.231 91 P CA -0.239 62.850 63.100 -0.018 0.000 0.790 91 P CB 1.322 32.591 31.700 -0.718 0.000 0.951 92 S N 0.922 116.689 115.700 0.112 0.000 2.419 92 S HA -0.156 4.315 4.470 0.002 0.000 0.233 92 S C 1.578 176.163 174.600 -0.025 0.000 1.016 92 S CA 1.880 60.123 58.200 0.071 0.000 0.974 92 S CB -1.893 61.363 63.200 0.093 0.000 0.786 92 S HN 0.645 nan 8.310 nan 0.000 0.492 93 T N -2.346 112.119 114.554 -0.148 0.000 3.085 93 T HA 0.072 4.424 4.350 0.002 0.000 0.263 93 T C 0.503 175.043 174.700 -0.266 0.000 1.127 93 T CA -0.076 61.815 62.100 -0.348 0.000 1.103 93 T CB -0.783 67.539 68.868 -0.911 0.000 0.921 93 T HN 0.479 nan 8.240 nan 0.000 0.510 94 Y N 2.043 122.214 120.300 -0.216 0.000 2.425 94 Y HA 0.440 4.987 4.550 -0.005 0.000 0.331 94 Y C -0.701 175.174 175.900 -0.042 0.000 1.157 94 Y CA -1.142 56.906 58.100 -0.086 0.000 1.372 94 Y CB 0.618 39.040 38.460 -0.063 0.000 1.253 94 Y HN -0.053 nan 8.280 nan 0.000 0.536 95 V N 8.855 128.193 119.914 -0.961 0.000 2.525 95 V HA 0.314 4.435 4.120 0.002 0.000 0.299 95 V C -2.311 173.215 176.094 -0.946 0.000 1.034 95 V CA -2.186 59.694 62.300 -0.701 0.000 0.863 95 V CB 1.681 33.304 31.823 -0.333 0.000 0.999 95 V HN 0.738 nan 8.190 nan 0.000 0.423 96 P HA 0.216 nan 4.420 nan 0.000 0.262 96 P C 1.022 178.211 177.300 -0.186 0.000 1.182 96 P CA 1.606 64.558 63.100 -0.246 0.000 0.761 96 P CB 0.622 32.304 31.700 -0.030 0.000 0.795 97 G N 1.676 110.412 108.800 -0.105 0.000 2.241 97 G HA2 -0.201 3.760 3.960 0.002 0.000 0.244 97 G HA3 -0.201 3.760 3.960 0.002 0.000 0.244 97 G C 0.246 175.062 174.900 -0.140 0.000 0.998 97 G CA 0.053 45.086 45.100 -0.113 0.000 0.621 97 G HN 0.604 nan 8.290 nan 0.000 0.519 98 T N 1.779 116.232 114.554 -0.169 0.000 2.795 98 T HA 0.533 4.884 4.350 0.002 0.000 0.282 98 T C 0.336 174.991 174.700 -0.073 0.000 0.980 98 T CA 0.279 62.299 62.100 -0.134 0.000 1.012 98 T CB 1.578 70.361 68.868 -0.142 0.000 0.936 98 T HN 0.117 nan 8.240 nan 0.000 0.457 99 T N 5.174 119.688 114.554 -0.065 0.000 3.781 99 T HA 0.298 4.649 4.350 0.002 0.000 0.286 99 T C 0.088 174.802 174.700 0.023 0.000 1.277 99 T CA -0.335 61.750 62.100 -0.026 0.000 1.136 99 T CB -0.792 68.033 68.868 -0.071 0.000 1.202 99 T HN 0.438 nan 8.240 nan 0.000 0.884 100 N N 0.487 119.227 118.700 0.066 0.000 2.745 100 N HA 0.139 4.880 4.740 0.002 0.000 0.256 100 N C -0.452 175.123 175.510 0.108 0.000 1.268 100 N CA -0.611 52.461 53.050 0.037 0.000 0.887 100 N CB 0.966 39.475 38.487 0.037 0.000 1.575 100 N HN 0.340 nan 8.380 nan 0.000 0.496 101 H N -0.643 118.438 119.070 0.018 0.000 2.690 101 H HA -0.191 4.365 4.556 0.001 0.000 0.309 101 H C -0.778 174.462 175.328 -0.146 0.000 1.138 101 H CA 1.010 56.970 56.048 -0.147 0.000 1.142 101 H CB -0.866 28.766 29.762 -0.216 0.000 1.410 101 H HN 0.475 nan 8.280 nan 0.000 0.409 102 D N 1.021 121.410 120.400 -0.019 0.000 2.508 102 D HA 0.411 5.052 4.640 0.002 0.000 0.224 102 D C 0.234 176.415 176.300 -0.197 0.000 1.171 102 D CA -0.005 53.965 54.000 -0.051 0.000 1.006 102 D CB -0.425 40.443 40.800 0.113 0.000 1.073 102 D HN 0.487 nan 8.370 nan 0.000 0.513 103 I N 0.868 121.239 120.570 -0.333 0.000 2.775 103 I HA 0.647 4.819 4.170 0.002 0.000 0.295 103 I C -1.891 174.144 176.117 -0.137 0.000 1.287 103 I CA -0.674 60.466 61.300 -0.268 0.000 1.029 103 I CB 1.832 39.519 38.000 -0.523 0.000 1.282 103 I HN 0.238 nan 8.210 nan 0.000 0.426 104 A N 6.423 129.259 122.820 0.027 0.000 2.449 104 A HA 0.762 5.083 4.320 0.002 0.000 0.302 104 A C -2.137 175.541 177.584 0.156 0.000 1.048 104 A CA -0.477 51.620 52.037 0.100 0.000 0.708 104 A CB 1.798 20.863 19.000 0.109 0.000 1.274 104 A HN 0.634 nan 8.150 nan 0.000 0.410 105 L N 2.470 123.784 121.223 0.151 0.000 2.305 105 L HA 0.767 5.108 4.340 0.002 0.000 0.284 105 L C -1.626 175.358 176.870 0.190 0.000 1.013 105 L CA -0.456 54.483 54.840 0.165 0.000 0.819 105 L CB 1.136 43.218 42.059 0.038 0.000 1.227 105 L HN 0.543 nan 8.230 nan 0.000 0.417 106 L N 5.191 126.564 121.223 0.249 0.000 2.322 106 L HA 0.591 4.932 4.340 0.002 0.000 0.281 106 L C -0.067 176.902 176.870 0.166 0.000 1.014 106 L CA -0.215 54.728 54.840 0.172 0.000 0.815 106 L CB 1.559 43.697 42.059 0.132 0.000 1.247 106 L HN 0.597 nan 8.230 nan 0.000 0.421 107 R N 3.191 123.652 120.500 -0.064 0.000 2.338 107 R HA 0.651 4.992 4.340 0.002 0.000 0.317 107 R C -1.148 174.977 176.300 -0.291 0.000 0.968 107 R CA -0.593 55.195 56.100 -0.520 0.000 0.849 107 R CB 0.785 30.652 30.300 -0.720 0.000 1.128 107 R HN 0.604 nan 8.270 nan 0.000 0.448 108 L N 3.933 124.973 121.223 -0.304 0.000 2.395 108 L HA 0.154 4.496 4.340 0.002 0.000 0.269 108 L C 1.836 178.635 176.870 -0.118 0.000 1.133 108 L CA -0.442 54.314 54.840 -0.140 0.000 0.812 108 L CB 1.202 43.197 42.059 -0.105 0.000 1.125 108 L HN 0.782 nan 8.230 nan 0.000 0.452 109 H N 1.294 120.288 119.070 -0.126 0.000 2.353 109 H HA -0.020 4.537 4.556 0.002 0.000 0.300 109 H C -0.051 175.217 175.328 -0.099 0.000 1.090 109 H CA 1.017 57.002 56.048 -0.104 0.000 1.327 109 H CB 0.692 30.415 29.762 -0.065 0.000 1.383 109 H HN 0.520 nan 8.280 nan 0.000 0.508 110 Q N 0.614 120.320 119.800 -0.157 0.000 2.397 110 Q HA 0.342 4.683 4.340 0.002 0.000 0.275 110 Q C -2.588 173.345 176.000 -0.111 0.000 1.090 110 Q CA -2.245 53.443 55.803 -0.192 0.000 0.809 110 Q CB 2.490 31.134 28.738 -0.158 0.000 1.362 110 Q HN 0.293 nan 8.270 nan 0.000 0.431 111 P HA 0.051 nan 4.420 nan 0.000 0.272 111 P C 0.030 177.316 177.300 -0.024 0.000 1.223 111 P CA -0.207 62.858 63.100 -0.059 0.000 0.784 111 P CB 0.684 32.357 31.700 -0.044 0.000 0.923 112 V N 0.789 120.704 119.914 0.002 0.000 3.083 112 V HA 0.330 4.451 4.120 0.002 0.000 0.306 112 V C 0.179 176.290 176.094 0.028 0.000 1.077 112 V CA -0.588 61.727 62.300 0.023 0.000 1.073 112 V CB 0.757 32.609 31.823 0.048 0.000 1.081 112 V HN 0.249 nan 8.190 nan 0.000 0.474 113 V N 3.719 123.652 119.914 0.033 0.000 2.394 113 V HA 0.357 4.478 4.120 0.002 0.000 0.282 113 V C 0.254 176.375 176.094 0.046 0.000 1.031 113 V CA -0.501 61.819 62.300 0.033 0.000 0.881 113 V CB 1.090 32.930 31.823 0.028 0.000 0.982 113 V HN 0.743 nan 8.190 nan 0.000 0.451 114 L N 5.749 127.000 121.223 0.046 0.000 2.416 114 L HA 0.515 4.856 4.340 0.002 0.000 0.272 114 L C 0.706 177.601 176.870 0.041 0.000 1.161 114 L CA 0.339 55.211 54.840 0.053 0.000 0.845 114 L CB 0.942 43.035 42.059 0.056 0.000 1.119 114 L HN 0.916 nan 8.230 nan 0.000 0.464 115 T N -2.765 111.813 114.554 0.039 0.000 2.681 115 T HA 0.230 4.581 4.350 0.002 0.000 0.296 115 T C 0.354 175.036 174.700 -0.029 0.000 1.157 115 T CA -0.744 61.368 62.100 0.020 0.000 1.025 115 T CB 1.325 70.223 68.868 0.051 0.000 1.441 115 T HN 0.382 nan 8.240 nan 0.000 0.504 116 D N -0.181 120.157 120.400 -0.103 0.000 2.265 116 D HA -0.004 4.637 4.640 0.002 0.000 0.208 116 D C 1.113 177.130 176.300 -0.470 0.000 0.977 116 D CA 1.477 55.308 54.000 -0.281 0.000 0.871 116 D CB -0.190 40.379 40.800 -0.385 0.000 0.925 116 D HN 0.705 nan 8.370 nan 0.000 0.485 117 H N -1.869 117.197 119.070 -0.007 0.000 2.672 117 H HA 0.360 4.917 4.556 0.002 0.000 0.277 117 H C -0.553 174.774 175.328 -0.003 0.000 1.074 117 H CA -0.150 55.884 56.048 -0.023 0.000 1.173 117 H CB 1.089 30.840 29.762 -0.018 0.000 1.558 117 H HN -0.187 nan 8.280 nan 0.000 0.539 118 V N 1.782 121.742 119.914 0.078 0.000 2.498 118 V HA 0.319 4.440 4.120 0.002 0.000 0.283 118 V C -0.944 175.206 176.094 0.094 0.000 1.015 118 V CA -0.693 61.664 62.300 0.095 0.000 0.867 118 V CB 1.753 33.636 31.823 0.101 0.000 1.025 118 V HN -0.062 nan 8.190 nan 0.000 0.441 119 V N 6.599 126.590 119.914 0.130 0.000 2.808 119 V HA 0.581 4.703 4.120 0.002 0.000 0.308 119 V C -2.438 173.827 176.094 0.284 0.000 1.099 119 V CA -1.715 60.690 62.300 0.176 0.000 0.920 119 V CB 3.217 35.147 31.823 0.179 0.000 1.014 119 V HN 0.602 nan 8.190 nan 0.000 0.425 120 P HA 0.330 nan 4.420 nan 0.000 0.276 120 P C -1.001 176.420 177.300 0.201 0.000 1.244 120 P CA -0.439 62.803 63.100 0.238 0.000 0.801 120 P CB 1.599 33.397 31.700 0.163 0.000 1.006 121 L N 2.602 123.864 121.223 0.065 0.000 2.312 121 L HA 0.292 4.633 4.340 0.002 0.000 0.281 121 L C -0.447 176.348 176.870 -0.126 0.000 1.070 121 L CA -0.458 54.198 54.840 -0.307 0.000 0.805 121 L CB 0.410 42.059 42.059 -0.683 0.000 1.174 121 L HN 0.422 nan 8.230 nan 0.000 0.434 122 C N 5.147 124.348 119.300 -0.165 0.000 2.648 122 C HA 0.254 4.715 4.460 0.002 0.000 0.419 122 C C 0.355 175.415 174.990 0.117 0.000 1.352 122 C CA -0.793 58.200 59.018 -0.040 0.000 1.816 122 C CB -0.561 27.075 27.740 -0.174 0.000 2.598 122 C HN 0.666 nan 8.230 nan 0.000 0.598 123 L N 8.187 129.494 121.223 0.140 0.000 2.283 123 L HA 0.427 4.768 4.340 0.002 0.000 0.287 123 L C -1.470 175.535 176.870 0.225 0.000 1.073 123 L CA -1.136 53.808 54.840 0.173 0.000 0.822 123 L CB 0.249 42.384 42.059 0.126 0.000 1.186 123 L HN 0.538 nan 8.230 nan 0.000 0.436 124 P HA 0.142 nan 4.420 nan 0.000 0.276 124 P C -0.795 176.601 177.300 0.159 0.000 1.261 124 P CA -0.520 62.739 63.100 0.265 0.000 0.800 124 P CB 0.757 32.602 31.700 0.242 0.000 1.066 125 E N 0.140 120.414 120.200 0.124 0.000 2.383 125 E HA 0.035 4.387 4.350 0.002 0.000 0.264 125 E C 1.412 178.068 176.600 0.094 0.000 1.050 125 E CA -0.236 56.216 56.400 0.086 0.000 0.896 125 E CB 0.788 30.515 29.700 0.046 0.000 0.982 125 E HN 0.373 nan 8.360 nan 0.000 0.424 126 R N 1.334 121.872 120.500 0.063 0.000 2.094 126 R HA -0.196 4.145 4.340 0.002 0.000 0.239 126 R C 2.190 178.492 176.300 0.003 0.000 1.137 126 R CA 2.512 58.633 56.100 0.035 0.000 0.943 126 R CB -0.431 29.888 30.300 0.032 0.000 0.850 126 R HN 0.751 nan 8.270 nan 0.000 0.433 127 T N -1.029 113.534 114.554 0.014 0.000 2.708 127 T HA -0.196 4.155 4.350 0.002 0.000 0.266 127 T C 0.937 175.628 174.700 -0.015 0.000 1.037 127 T CA 0.674 62.770 62.100 -0.008 0.000 1.146 127 T CB -0.632 68.238 68.868 0.003 0.000 0.865 127 T HN 0.223 nan 8.240 nan 0.000 0.435 128 F N 3.217 123.077 119.950 -0.150 0.000 2.553 128 F HA 0.432 4.960 4.527 0.002 0.000 0.356 128 F C -0.119 175.517 175.800 -0.274 0.000 1.142 128 F CA -0.470 57.391 58.000 -0.231 0.000 1.322 128 F CB 0.247 39.090 39.000 -0.262 0.000 1.126 128 F HN 0.172 nan 8.300 nan 0.000 0.599 135 F N 1.114 121.106 119.950 0.071 0.000 2.507 135 F HA 0.619 5.147 4.527 0.001 0.000 0.327 135 F C 0.291 176.144 175.800 0.087 0.000 1.068 135 F CA -0.518 57.533 58.000 0.085 0.000 0.965 135 F CB 2.189 41.241 39.000 0.086 0.000 1.192 135 F HN -0.194 nan 8.300 nan 0.000 0.476 136 S N 1.344 117.200 115.700 0.260 0.000 2.627 136 S HA 0.643 5.114 4.470 0.002 0.000 0.283 136 S C -1.803 172.855 174.600 0.098 0.000 1.127 136 S CA -0.614 57.635 58.200 0.081 0.000 0.863 136 S CB 2.174 65.108 63.200 -0.443 0.000 1.121 136 S HN 0.473 nan 8.310 nan 0.000 0.479 137 L N 2.617 123.910 121.223 0.116 0.000 2.280 137 L HA 0.669 5.010 4.340 0.002 0.000 0.287 137 L C -1.267 175.616 176.870 0.023 0.000 1.023 137 L CA -0.267 54.611 54.840 0.063 0.000 0.819 137 L CB 0.932 42.959 42.059 -0.054 0.000 1.212 137 L HN 0.430 nan 8.230 nan 0.000 0.420 138 V N 4.112 124.059 119.914 0.054 0.000 2.435 138 V HA 0.583 4.704 4.120 0.002 0.000 0.290 138 V C 0.074 176.217 176.094 0.081 0.000 1.030 138 V CA -0.396 61.982 62.300 0.130 0.000 0.881 138 V CB 1.741 33.703 31.823 0.231 0.000 0.983 138 V HN 0.862 nan 8.190 nan 0.000 0.445 139 S N 2.377 118.130 115.700 0.088 0.000 2.501 139 S HA 0.901 5.372 4.470 0.002 0.000 0.301 139 S C 0.280 174.843 174.600 -0.061 0.000 1.096 139 S CA -0.192 57.983 58.200 -0.041 0.000 1.063 139 S CB 1.851 64.999 63.200 -0.086 0.000 1.042 139 S HN 1.125 nan 8.310 nan 0.000 0.494 140 G N 0.785 109.470 108.800 -0.190 0.000 2.870 140 G HA2 0.744 4.705 3.960 0.002 0.000 0.299 140 G HA3 0.744 4.705 3.960 0.002 0.000 0.299 140 G C -2.172 172.505 174.900 -0.371 0.000 1.324 140 G CA -0.722 44.287 45.100 -0.152 0.000 0.808 140 G HN 0.586 nan 8.290 nan 0.000 0.535 152 A N 2.965 125.933 122.820 0.247 0.000 2.425 152 A HA 0.769 5.090 4.320 0.002 0.000 0.249 152 A C -0.313 177.164 177.584 -0.178 0.000 1.084 152 A CA -0.203 51.680 52.037 -0.255 0.000 0.781 152 A CB 0.026 18.858 19.000 -0.280 0.000 1.019 152 A HN 0.739 nan 8.150 nan 0.000 0.490 153 L N 1.296 122.376 121.223 -0.238 0.000 2.354 153 L HA 0.589 4.931 4.340 0.002 0.000 0.269 153 L C 0.069 176.850 176.870 -0.148 0.000 1.005 153 L CA -0.491 54.269 54.840 -0.134 0.000 0.819 153 L CB 2.070 44.091 42.059 -0.064 0.000 1.311 153 L HN 0.936 nan 8.230 nan 0.000 0.423 154 E N 2.308 122.445 120.200 -0.105 0.000 2.256 154 E HA 0.699 5.051 4.350 0.002 0.000 0.267 154 E C -1.883 174.693 176.600 -0.040 0.000 0.892 154 E CA -0.724 55.620 56.400 -0.094 0.000 0.775 154 E CB 2.579 32.209 29.700 -0.117 0.000 1.207 154 E HN 0.385 nan 8.360 nan 0.000 0.420 155 L N 3.860 125.077 121.223 -0.011 0.000 2.614 155 L HA 0.387 4.729 4.340 0.002 0.000 0.264 155 L C -1.665 175.240 176.870 0.057 0.000 0.940 155 L CA -0.348 54.509 54.840 0.028 0.000 0.903 155 L CB 1.802 43.894 42.059 0.055 0.000 1.306 155 L HN 0.734 nan 8.230 nan 0.000 0.410 156 M N 5.209 124.847 119.600 0.062 0.000 2.144 156 M HA 0.673 5.154 4.480 0.002 0.000 0.356 156 M C -0.839 175.584 176.300 0.206 0.000 1.217 156 M CA -0.344 55.022 55.300 0.110 0.000 1.087 156 M CB 1.154 33.765 32.600 0.019 0.000 1.609 156 M HN 0.360 nan 8.290 nan 0.000 0.467 157 V N 3.567 123.647 119.914 0.277 0.000 2.823 157 V HA 0.677 4.798 4.120 0.002 0.000 0.312 157 V C -1.171 175.121 176.094 0.330 0.000 1.072 157 V CA -1.202 61.277 62.300 0.298 0.000 0.937 157 V CB 1.823 33.783 31.823 0.229 0.000 1.013 157 V HN 0.776 nan 8.190 nan 0.000 0.430 158 L N 4.343 125.690 121.223 0.207 0.000 2.283 158 L HA 0.500 4.842 4.340 0.002 0.000 0.287 158 L C 0.292 177.174 176.870 0.021 0.000 1.073 158 L CA 0.192 54.966 54.840 -0.110 0.000 0.822 158 L CB 0.100 42.061 42.059 -0.163 0.000 1.186 158 L HN 0.798 nan 8.230 nan 0.000 0.436 159 N N 3.678 122.383 118.700 0.009 0.000 2.454 159 N HA 0.056 4.797 4.740 0.002 0.000 0.254 159 N C -0.664 174.887 175.510 0.068 0.000 1.228 159 N CA -0.130 52.993 53.050 0.121 0.000 0.900 159 N CB 1.271 39.818 38.487 0.100 0.000 1.089 159 N HN 0.347 nan 8.380 nan 0.000 0.449 160 V N 4.622 124.615 119.914 0.131 0.000 2.432 160 V HA 0.172 4.293 4.120 0.002 0.000 0.271 160 V C -1.724 174.382 176.094 0.020 0.000 1.046 160 V CA -1.364 60.973 62.300 0.060 0.000 0.945 160 V CB 0.870 32.703 31.823 0.017 0.000 0.992 160 V HN 0.553 nan 8.190 nan 0.000 0.471 161 P HA 0.081 nan 4.420 nan 0.000 0.267 161 P C 0.926 178.200 177.300 -0.043 0.000 1.201 161 P CA -0.079 62.995 63.100 -0.043 0.000 0.775 161 P CB 0.550 32.224 31.700 -0.043 0.000 0.854 162 R N 2.277 122.742 120.500 -0.058 0.000 2.119 162 R HA -0.188 4.153 4.340 0.002 0.000 0.246 162 R C 1.939 178.212 176.300 -0.045 0.000 1.146 162 R CA 1.555 57.621 56.100 -0.056 0.000 0.962 162 R CB -0.790 29.466 30.300 -0.074 0.000 0.863 162 R HN 0.461 nan 8.270 nan 0.000 0.442 163 L N 0.108 121.305 121.223 -0.044 0.000 2.127 163 L HA -0.147 4.195 4.340 0.002 0.000 0.211 163 L C 1.781 178.630 176.870 -0.036 0.000 1.089 163 L CA 1.514 56.332 54.840 -0.036 0.000 0.757 163 L CB 0.033 42.073 42.059 -0.032 0.000 0.899 163 L HN 0.327 nan 8.230 nan 0.000 0.434 164 M N -1.669 117.905 119.600 -0.044 0.000 2.428 164 M HA 0.001 4.482 4.480 0.002 0.000 0.239 164 M C 1.670 177.916 176.300 -0.089 0.000 1.121 164 M CA 0.263 55.526 55.300 -0.061 0.000 1.019 164 M CB 0.224 32.784 32.600 -0.066 0.000 1.485 164 M HN 0.100 nan 8.290 nan 0.000 0.484 165 T N 0.539 115.056 114.554 -0.060 0.000 2.684 165 T HA -0.246 4.105 4.350 0.002 0.000 0.267 165 T C 1.719 176.390 174.700 -0.048 0.000 1.036 165 T CA 1.589 63.661 62.100 -0.047 0.000 1.148 165 T CB -0.185 68.681 68.868 -0.003 0.000 0.863 165 T HN 0.478 nan 8.240 nan 0.000 0.436 166 Q N 0.416 120.197 119.800 -0.032 0.000 2.135 166 Q HA -0.188 4.154 4.340 0.002 0.000 0.204 166 Q C 1.805 177.793 176.000 -0.020 0.000 0.981 166 Q CA 1.623 57.416 55.803 -0.017 0.000 0.856 166 Q CB -0.040 28.692 28.738 -0.011 0.000 0.902 166 Q HN 0.465 nan 8.270 nan 0.000 0.425 167 D N -0.565 119.811 120.400 -0.040 0.000 2.123 167 D HA -0.120 4.521 4.640 0.002 0.000 0.200 167 D C 2.092 178.350 176.300 -0.070 0.000 0.976 167 D CA 1.301 55.282 54.000 -0.031 0.000 0.831 167 D CB -0.296 40.491 40.800 -0.022 0.000 0.974 167 D HN 0.531 nan 8.370 nan 0.000 0.469 168 c N 0.114 118.574 118.600 -0.233 0.000 2.432 168 c HA 0.082 4.653 4.570 0.002 0.000 0.282 168 c C 1.793 175.806 174.090 -0.128 0.000 1.388 168 c CA -0.424 55.600 56.329 -0.510 0.000 1.777 168 c CB -1.035 40.896 42.510 -0.964 0.000 1.882 168 c HN -0.007 nan 8.230 nan 0.000 0.520 169 L N 1.690 122.894 121.223 -0.032 0.000 2.699 169 L HA 0.430 4.771 4.340 0.002 0.000 0.146 169 L C -0.508 176.421 176.870 0.098 0.000 1.639 169 L CA -0.234 54.642 54.840 0.061 0.000 2.637 169 L CB -1.395 40.689 42.059 0.042 0.000 2.909 169 L HN 0.234 nan 8.230 nan 0.000 0.694 176 I N 0.287 120.933 120.570 0.127 0.000 2.454 176 I HA -0.166 4.005 4.170 0.002 0.000 0.254 176 I C 1.352 177.514 176.117 0.075 0.000 1.156 176 I CA 1.345 62.709 61.300 0.107 0.000 1.433 176 I CB 0.278 38.319 38.000 0.068 0.000 1.082 176 I HN 0.003 nan 8.210 nan 0.000 0.432 177 T N 0.819 115.397 114.554 0.039 0.000 2.962 177 T HA -0.088 4.264 4.350 0.002 0.000 0.270 177 T C 1.610 176.291 174.700 -0.031 0.000 1.088 177 T CA 1.012 63.119 62.100 0.010 0.000 1.127 177 T CB -0.072 68.793 68.868 -0.004 0.000 0.883 177 T HN 0.408 nan 8.240 nan 0.000 0.493 178 E N 0.190 120.327 120.200 -0.105 0.000 2.166 178 E HA 0.076 4.427 4.350 0.002 0.000 0.192 178 E C 1.364 177.764 176.600 -0.333 0.000 0.967 178 E CA 0.795 57.023 56.400 -0.286 0.000 0.840 178 E CB -0.155 29.239 29.700 -0.511 0.000 0.795 178 E HN 0.610 nan 8.360 nan 0.000 0.470 179 Y N -0.512 119.775 120.300 -0.021 0.000 2.500 179 Y HA 0.174 4.725 4.550 0.002 0.000 0.270 179 Y C 0.951 176.907 175.900 0.093 0.000 1.134 179 Y CA 0.236 58.328 58.100 -0.015 0.000 1.293 179 Y CB 0.407 38.736 38.460 -0.218 0.000 1.063 179 Y HN -0.095 nan 8.280 nan 0.000 0.534 180 M N -0.147 119.579 119.600 0.210 0.000 2.619 180 M HA 0.415 4.896 4.480 0.002 0.000 0.297 180 M C -0.888 175.569 176.300 0.262 0.000 1.229 180 M CA -1.102 54.320 55.300 0.204 0.000 0.860 180 M CB 2.050 34.717 32.600 0.111 0.000 1.741 180 M HN 0.080 nan 8.290 nan 0.000 0.462 181 F N -1.019 118.982 119.950 0.085 0.000 2.715 181 F HA 0.885 5.416 4.527 0.008 0.000 0.318 181 F C -1.520 174.361 175.800 0.135 0.000 1.141 181 F CA -1.034 57.000 58.000 0.056 0.000 0.950 181 F CB 1.086 40.086 39.000 0.000 0.000 1.374 181 F HN 0.555 nan 8.300 nan 0.000 0.477 182 c N 1.219 119.942 118.600 0.206 0.000 2.667 182 c HA 0.959 5.531 4.570 0.002 0.000 0.323 182 c C -0.121 174.147 174.090 0.297 0.000 1.214 182 c CA -0.282 56.147 56.329 0.166 0.000 1.721 182 c CB 1.018 43.553 42.510 0.041 0.000 2.275 182 c HN 1.146 nan 8.230 nan 0.000 0.491 183 A N 1.495 124.534 122.820 0.364 0.000 3.044 183 A HA 0.571 4.892 4.320 0.002 0.000 0.289 183 A C -1.356 176.454 177.584 0.376 0.000 1.236 183 A CA -0.165 52.079 52.037 0.345 0.000 0.871 183 A CB 0.060 19.208 19.000 0.246 0.000 1.424 183 A HN 0.828 nan 8.150 nan 0.000 0.564 184 Y N 0.631 120.897 120.300 -0.057 0.000 2.462 184 Y HA 0.734 5.290 4.550 0.009 0.000 0.346 184 Y C 0.027 175.746 175.900 -0.301 0.000 0.976 184 Y CA -0.502 57.443 58.100 -0.259 0.000 1.044 184 Y CB 2.120 40.398 38.460 -0.303 0.000 1.230 184 Y HN 0.472 nan 8.280 nan 0.000 0.455 185 S N 2.924 118.030 115.700 -0.989 0.000 2.500 185 S HA 0.271 4.743 4.470 0.002 0.000 0.301 185 S C -0.400 173.782 174.600 -0.696 0.000 1.092 185 S CA -0.456 57.297 58.200 -0.746 0.000 1.030 185 S CB 1.292 63.893 63.200 -0.998 0.000 1.031 185 S HN 0.913 nan 8.310 nan 0.000 0.483 186 D N 2.536 122.781 120.400 -0.258 0.000 2.454 186 D HA 0.381 5.022 4.640 0.002 0.000 0.219 186 D C 0.849 177.114 176.300 -0.058 0.000 1.081 186 D CA 0.714 54.656 54.000 -0.097 0.000 0.867 186 D CB 0.487 41.310 40.800 0.039 0.000 1.054 186 D HN 0.651 nan 8.370 nan 0.000 0.500 187 G N -0.974 107.790 108.800 -0.060 0.000 3.111 187 G HA2 0.530 4.491 3.960 0.002 0.000 0.158 187 G HA3 0.530 4.491 3.960 0.002 0.000 0.158 187 G C -1.331 173.567 174.900 -0.005 0.000 1.161 187 G CA -0.532 44.560 45.100 -0.014 0.000 1.025 187 G HN -0.052 nan 8.290 nan 0.000 0.619 188 K N 0.210 120.629 120.400 0.033 0.000 2.712 188 K HA 0.150 4.471 4.320 0.002 0.000 0.274 188 K C -2.182 174.443 176.600 0.042 0.000 1.025 188 K CA -0.575 55.731 56.287 0.031 0.000 0.904 188 K CB 1.392 33.908 32.500 0.026 0.000 1.392 188 K HN 0.538 nan 8.250 nan 0.000 0.392 189 D N 1.532 121.955 120.400 0.039 0.000 2.541 189 D HA 0.108 4.749 4.640 0.002 0.000 0.231 189 D C 0.557 176.892 176.300 0.058 0.000 1.163 189 D CA 0.611 54.636 54.000 0.042 0.000 1.077 189 D CB 0.020 40.840 40.800 0.033 0.000 1.110 189 D HN 0.513 nan 8.370 nan 0.000 0.499 190 S N -1.791 113.951 115.700 0.071 0.000 2.551 190 S HA -0.040 4.431 4.470 0.002 0.000 0.236 190 S C 1.395 176.065 174.600 0.118 0.000 0.915 190 S CA -0.386 57.876 58.200 0.103 0.000 1.525 190 S CB -0.511 62.747 63.200 0.097 0.000 1.256 190 S HN 0.443 nan 8.310 nan 0.000 0.641 191 c N 2.789 121.446 118.600 0.095 0.000 2.411 191 c HA 0.011 4.582 4.570 0.002 0.000 0.279 191 c C 2.690 176.845 174.090 0.108 0.000 1.288 191 c CA 1.446 57.839 56.329 0.106 0.000 1.764 191 c CB -1.021 41.549 42.510 0.100 0.000 1.974 191 c HN 0.670 nan 8.230 nan 0.000 0.498 192 K N 0.425 120.870 120.400 0.075 0.000 1.965 192 K HA -0.126 4.195 4.320 0.002 0.000 0.218 192 K C 2.247 178.876 176.600 0.048 0.000 1.048 192 K CA 1.883 58.189 56.287 0.032 0.000 0.960 192 K CB -0.788 31.695 32.500 -0.027 0.000 0.732 192 K HN 0.524 nan 8.250 nan 0.000 0.444 193 G N 1.788 110.629 108.800 0.069 0.000 2.471 193 G HA2 -0.283 3.678 3.960 0.002 0.000 0.219 193 G HA3 -0.283 3.678 3.960 0.002 0.000 0.219 193 G C 1.184 176.375 174.900 0.486 0.000 1.125 193 G CA 1.027 46.241 45.100 0.190 0.000 0.775 193 G HN 0.509 nan 8.290 nan 0.000 0.548 194 D N 0.675 121.264 120.400 0.316 0.000 2.097 194 D HA -0.089 4.553 4.640 0.002 0.000 0.195 194 D C 1.237 177.656 176.300 0.198 0.000 0.989 194 D CA 0.776 54.914 54.000 0.231 0.000 0.827 194 D CB -0.474 40.422 40.800 0.160 0.000 0.966 194 D HN 0.122 nan 8.370 nan 0.000 0.456 195 S N -1.155 114.647 115.700 0.170 0.000 2.525 195 S HA 0.364 4.835 4.470 0.002 0.000 0.285 195 S C 1.103 175.767 174.600 0.106 0.000 1.283 195 S CA 0.846 59.143 58.200 0.163 0.000 1.072 195 S CB 0.158 63.481 63.200 0.205 0.000 0.867 195 S HN 0.633 nan 8.310 nan 0.000 0.492 196 G N 3.267 112.132 108.800 0.108 0.000 2.176 196 G HA2 -0.189 3.772 3.960 0.002 0.000 0.253 196 G HA3 -0.189 3.772 3.960 0.002 0.000 0.253 196 G C 0.526 175.525 174.900 0.165 0.000 0.979 196 G CA 0.100 45.248 45.100 0.080 0.000 0.641 196 G HN 1.189 nan 8.290 nan 0.000 0.530 197 G N 0.450 109.374 108.800 0.207 0.000 2.651 197 G HA2 0.593 4.555 3.960 0.002 0.000 0.260 197 G HA3 0.593 4.555 3.960 0.002 0.000 0.260 197 G C -1.766 173.306 174.900 0.286 0.000 1.216 197 G CA -0.285 44.966 45.100 0.251 0.000 0.913 197 G HN 0.322 nan 8.290 nan 0.000 0.535 198 P HA 0.114 nan 4.420 nan 0.000 0.278 198 P C -0.992 176.529 177.300 0.368 0.000 1.238 198 P CA -0.048 63.251 63.100 0.331 0.000 0.794 198 P CB 1.166 33.086 31.700 0.366 0.000 0.955 199 H N 2.117 121.339 119.070 0.253 0.000 2.792 199 H HA 0.558 5.115 4.556 0.001 0.000 0.298 199 H C -1.489 173.961 175.328 0.204 0.000 1.042 199 H CA -0.595 55.567 56.048 0.189 0.000 1.300 199 H CB 0.876 30.686 29.762 0.079 0.000 1.431 199 H HN 0.440 nan 8.280 nan 0.000 0.496 200 A N 4.014 126.894 122.820 0.101 0.000 2.312 200 A HA 0.607 4.928 4.320 0.002 0.000 0.328 200 A C -0.372 177.415 177.584 0.340 0.000 1.158 200 A CA -0.590 51.577 52.037 0.218 0.000 0.821 200 A CB 1.049 20.155 19.000 0.177 0.000 1.170 200 A HN 0.664 nan 8.150 nan 0.000 0.490 201 T N 1.993 116.794 114.554 0.413 0.000 2.848 201 T HA 0.361 4.713 4.350 0.002 0.000 0.285 201 T C -0.636 174.191 174.700 0.213 0.000 0.995 201 T CA -0.263 62.023 62.100 0.311 0.000 0.970 201 T CB 0.696 69.666 68.868 0.170 0.000 0.976 201 T HN 0.697 nan 8.240 nan 0.000 0.441 202 H N 2.583 121.470 119.070 -0.304 0.000 2.487 202 H HA 0.420 4.977 4.556 0.002 0.000 0.333 202 H C -1.672 173.573 175.328 -0.137 0.000 1.114 202 H CA -0.238 55.364 56.048 -0.743 0.000 1.310 202 H CB 0.802 29.647 29.762 -1.528 0.000 1.462 202 H HN 0.678 nan 8.280 nan 0.000 0.516 203 Y N 4.809 124.683 120.300 -0.709 0.000 2.323 203 Y HA 0.163 4.714 4.550 0.002 0.000 0.322 203 Y C -0.243 175.440 175.900 -0.361 0.000 1.133 203 Y CA -0.812 57.084 58.100 -0.339 0.000 1.093 203 Y CB 0.565 39.020 38.460 -0.007 0.000 1.203 203 Y HN 0.868 nan 8.280 nan 0.000 0.427 204 R N 4.347 124.345 120.500 -0.836 0.000 3.158 204 R HA -0.237 4.104 4.340 0.002 0.000 0.244 204 R C 0.980 177.091 176.300 -0.315 0.000 0.900 204 R CA 1.317 57.096 56.100 -0.533 0.000 0.618 204 R CB -1.751 28.206 30.300 -0.572 0.000 1.061 204 R HN 1.531 nan 8.270 nan 0.000 0.471 205 G N -1.504 107.080 108.800 -0.359 0.000 2.199 205 G HA2 -0.314 3.648 3.960 0.002 0.000 0.254 205 G HA3 -0.314 3.648 3.960 0.002 0.000 0.254 205 G C 0.168 175.002 174.900 -0.110 0.000 0.982 205 G CA 0.531 45.589 45.100 -0.070 0.000 0.632 205 G HN 0.466 nan 8.290 nan 0.000 0.529 206 T N -0.235 114.122 114.554 -0.328 0.000 2.876 206 T HA 0.550 4.902 4.350 0.002 0.000 0.289 206 T C -0.840 173.605 174.700 -0.425 0.000 1.014 206 T CA -0.451 61.492 62.100 -0.261 0.000 0.986 206 T CB 1.566 70.266 68.868 -0.279 0.000 1.021 206 T HN 0.310 nan 8.240 nan 0.000 0.458 207 W N 1.870 123.018 121.300 -0.253 0.000 2.438 207 W HA 0.644 5.306 4.660 0.003 0.000 0.324 207 W C -0.765 175.443 176.519 -0.518 0.000 1.119 207 W CA -0.449 56.770 57.345 -0.209 0.000 1.221 207 W CB 0.760 30.090 29.460 -0.217 0.000 1.253 207 W HN 0.580 nan 8.180 nan 0.000 0.555 208 Y N 2.207 122.592 120.300 0.141 0.000 2.512 208 Y HA 0.417 4.968 4.550 0.001 0.000 0.348 208 Y C -0.393 175.543 175.900 0.062 0.000 0.990 208 Y CA -1.502 56.644 58.100 0.077 0.000 1.033 208 Y CB 1.278 39.828 38.460 0.149 0.000 1.259 208 Y HN 0.109 nan 8.280 nan 0.000 0.461 209 L N 2.475 123.817 121.223 0.198 0.000 2.369 209 L HA 0.300 4.642 4.340 0.002 0.000 0.279 209 L C 0.746 177.762 176.870 0.244 0.000 1.108 209 L CA 0.757 55.703 54.840 0.178 0.000 0.852 209 L CB 0.192 42.335 42.059 0.140 0.000 1.169 209 L HN 0.907 nan 8.230 nan 0.000 0.452 210 T N 0.639 115.380 114.554 0.312 0.000 2.958 210 T HA 0.553 4.905 4.350 0.002 0.000 0.256 210 T C 0.576 175.490 174.700 0.358 0.000 0.983 210 T CA 0.215 62.490 62.100 0.293 0.000 0.924 210 T CB 0.335 69.376 68.868 0.288 0.000 1.136 210 T HN 0.718 nan 8.240 nan 0.000 0.506 211 G N 0.485 109.551 108.800 0.444 0.000 2.692 211 G HA2 0.676 4.637 3.960 0.002 0.000 0.291 211 G HA3 0.676 4.637 3.960 0.002 0.000 0.291 211 G C -2.014 173.116 174.900 0.383 0.000 1.423 211 G CA -0.964 44.372 45.100 0.392 0.000 0.843 211 G HN 0.319 nan 8.290 nan 0.000 0.486 212 I N 0.709 121.480 120.570 0.336 0.000 2.466 212 I HA 0.259 4.431 4.170 0.002 0.000 0.289 212 I C 0.018 176.287 176.117 0.253 0.000 1.026 212 I CA -1.054 60.414 61.300 0.280 0.000 1.078 212 I CB 2.373 40.472 38.000 0.166 0.000 1.249 212 I HN 0.167 nan 8.210 nan 0.000 0.429 213 V N 5.293 125.353 119.914 0.244 0.000 2.452 213 V HA -0.061 4.061 4.120 0.002 0.000 0.286 213 V C 1.033 177.142 176.094 0.025 0.000 0.995 213 V CA 0.758 63.064 62.300 0.010 0.000 1.116 213 V CB 0.728 32.608 31.823 0.096 0.000 0.954 213 V HN 0.968 nan 8.190 nan 0.000 0.473 214 S N 4.515 120.159 115.700 -0.093 0.000 2.527 214 S HA 0.086 4.558 4.470 0.002 0.000 0.225 214 S C 0.144 174.788 174.600 0.073 0.000 1.046 214 S CA -0.119 58.120 58.200 0.064 0.000 0.929 214 S CB 0.185 63.397 63.200 0.018 0.000 0.851 214 S HN 0.759 nan 8.310 nan 0.000 0.565 215 W N 2.732 123.899 121.300 -0.222 0.000 2.466 215 W HA 0.690 5.348 4.660 -0.004 0.000 0.303 215 W C 0.023 176.470 176.519 -0.121 0.000 0.999 215 W CA -1.630 55.608 57.345 -0.178 0.000 1.437 215 W CB 0.297 29.643 29.460 -0.189 0.000 1.274 215 W HN 0.241 nan 8.180 nan 0.000 0.417 216 G N 2.954 111.788 108.800 0.055 0.000 2.580 216 G HA2 0.330 4.291 3.960 0.002 0.000 0.278 216 G HA3 0.330 4.291 3.960 0.002 0.000 0.278 216 G C -0.229 174.634 174.900 -0.063 0.000 1.212 216 G CA -0.501 44.565 45.100 -0.057 0.000 0.939 216 G HN 0.446 nan 8.290 nan 0.000 0.513 220 c N 2.536 121.196 118.600 0.100 0.000 2.185 220 c HA 0.527 5.098 4.570 0.002 0.000 0.357 220 c C 1.722 175.953 174.090 0.234 0.000 1.053 220 c CA 0.016 56.450 56.329 0.175 0.000 1.552 220 c CB -0.747 41.905 42.510 0.237 0.000 1.679 220 c HN 0.378 nan 8.230 nan 0.000 0.453 221 T N 0.286 114.903 114.554 0.105 0.000 3.009 221 T HA -0.040 4.312 4.350 0.002 0.000 0.258 221 T C 1.078 175.822 174.700 0.075 0.000 1.063 221 T CA 0.634 62.778 62.100 0.073 0.000 1.139 221 T CB 0.155 69.055 68.868 0.054 0.000 0.890 221 T HN 0.509 nan 8.240 nan 0.000 0.471 222 V N 2.122 122.101 119.914 0.108 0.000 2.843 222 V HA 0.527 4.648 4.120 0.002 0.000 0.305 222 V C 0.780 176.921 176.094 0.077 0.000 1.065 222 V CA -0.531 61.833 62.300 0.105 0.000 1.116 222 V CB 0.592 32.500 31.823 0.142 0.000 0.968 222 V HN 0.439 nan 8.190 nan 0.000 0.487 223 G N 5.023 113.834 108.800 0.019 0.000 2.365 223 G HA2 0.465 4.426 3.960 0.002 0.000 0.249 223 G HA3 0.465 4.426 3.960 0.002 0.000 0.249 223 G C -0.626 174.082 174.900 -0.320 0.000 1.288 223 G CA 0.487 45.493 45.100 -0.157 0.000 0.887 223 G HN 1.502 nan 8.290 nan 0.000 0.524 224 H N -0.300 118.142 119.070 -1.046 0.000 3.042 224 H HA 0.573 5.133 4.556 0.008 0.000 0.346 224 H C -1.271 173.375 175.328 -1.138 0.000 1.294 224 H CA -1.350 54.139 56.048 -0.933 0.000 1.141 224 H CB 0.605 29.752 29.762 -1.024 0.000 1.872 224 H HN 0.298 nan 8.280 nan 0.000 0.541 225 F N 1.044 120.728 119.950 -0.443 0.000 2.450 225 F HA 0.407 4.934 4.527 0.000 0.000 0.339 225 F C 1.699 177.325 175.800 -0.290 0.000 1.146 225 F CA 0.701 58.568 58.000 -0.221 0.000 1.267 225 F CB 0.882 39.919 39.000 0.061 0.000 1.178 225 F HN 0.831 nan 8.300 nan 0.000 0.585 226 G N 1.308 110.118 108.800 0.018 0.000 2.378 226 G HA2 0.431 4.392 3.960 0.002 0.000 0.255 226 G HA3 0.431 4.392 3.960 0.002 0.000 0.255 226 G C -1.082 173.818 174.900 0.000 0.000 1.270 226 G CA -0.422 44.646 45.100 -0.053 0.000 0.876 226 G HN 0.469 nan 8.290 nan 0.000 0.521 227 V N 2.965 122.755 119.914 -0.207 0.000 2.459 227 V HA 0.490 4.611 4.120 0.002 0.000 0.295 227 V C -0.907 174.888 176.094 -0.498 0.000 1.029 227 V CA -0.633 61.586 62.300 -0.135 0.000 0.874 227 V CB 0.900 32.796 31.823 0.122 0.000 0.985 227 V HN 0.653 nan 8.190 nan 0.000 0.438 228 Y N 0.839 120.892 120.300 -0.412 0.000 2.536 228 Y HA 0.524 5.080 4.550 0.010 0.000 0.347 228 Y C 0.659 176.346 175.900 -0.355 0.000 1.000 228 Y CA -0.946 56.859 58.100 -0.492 0.000 1.051 228 Y CB 1.933 39.784 38.460 -1.014 0.000 1.259 228 Y HN 0.508 nan 8.280 nan 0.000 0.468 229 T N 2.670 117.259 114.554 0.058 0.000 2.851 229 T HA 0.186 4.538 4.350 0.002 0.000 0.298 229 T C 0.164 175.084 174.700 0.366 0.000 0.977 229 T CA -0.634 61.563 62.100 0.163 0.000 1.126 229 T CB 0.200 69.111 68.868 0.071 0.000 0.916 229 T HN 0.420 nan 8.240 nan 0.000 0.529 230 R N 3.671 124.467 120.500 0.494 0.000 2.309 230 R HA 0.157 4.499 4.340 0.002 0.000 0.331 230 R C 0.952 177.506 176.300 0.424 0.000 1.116 230 R CA -0.220 56.181 56.100 0.501 0.000 0.970 230 R CB -0.215 30.278 30.300 0.321 0.000 1.024 230 R HN 0.527 nan 8.270 nan 0.000 0.472 231 V N 2.978 123.117 119.914 0.374 0.000 2.469 231 V HA -0.297 3.824 4.120 0.002 0.000 0.251 231 V C 2.279 178.558 176.094 0.307 0.000 1.064 231 V CA 2.247 64.768 62.300 0.368 0.000 1.066 231 V CB -0.416 31.580 31.823 0.287 0.000 0.667 231 V HN 0.921 nan 8.190 nan 0.000 0.461 232 S N -0.304 115.498 115.700 0.171 0.000 2.420 232 S HA -0.289 4.182 4.470 0.002 0.000 0.237 232 S C 1.790 176.438 174.600 0.080 0.000 1.023 232 S CA 1.311 59.567 58.200 0.092 0.000 0.991 232 S CB -0.431 62.765 63.200 -0.007 0.000 0.792 232 S HN 0.640 nan 8.310 nan 0.000 0.488 233 Q N -0.265 119.566 119.800 0.052 0.000 2.435 233 Q HA 0.066 4.407 4.340 0.002 0.000 0.207 233 Q C 0.578 176.449 176.000 -0.215 0.000 0.956 233 Q CA 0.899 56.641 55.803 -0.101 0.000 0.917 233 Q CB -0.193 28.435 28.738 -0.184 0.000 0.997 233 Q HN 0.869 nan 8.270 nan 0.000 0.497 234 Y N -1.234 119.232 120.300 0.277 0.000 2.481 234 Y HA 0.208 4.761 4.550 0.005 0.000 0.247 234 Y C 1.775 177.892 175.900 0.362 0.000 1.151 234 Y CA -0.424 57.884 58.100 0.346 0.000 1.238 234 Y CB 0.162 38.747 38.460 0.208 0.000 1.179 234 Y HN -0.044 nan 8.280 nan 0.000 0.524 235 I N 0.493 121.262 120.570 0.331 0.000 2.118 235 I HA -0.353 3.818 4.170 0.002 0.000 0.241 235 I C 1.931 178.179 176.117 0.218 0.000 1.070 235 I CA 1.866 63.312 61.300 0.243 0.000 1.327 235 I CB -0.179 37.919 38.000 0.162 0.000 1.034 235 I HN 0.299 nan 8.210 nan 0.000 0.405 236 E N -0.301 120.025 120.200 0.210 0.000 2.077 236 E HA -0.285 4.066 4.350 0.002 0.000 0.193 236 E C 1.899 178.636 176.600 0.227 0.000 0.989 236 E CA 1.659 58.160 56.400 0.167 0.000 0.800 236 E CB -0.291 29.486 29.700 0.129 0.000 0.746 236 E HN 0.558 nan 8.360 nan 0.000 0.452 237 W N 1.553 122.948 121.300 0.160 0.000 2.355 237 W HA -0.169 4.492 4.660 0.001 0.000 0.309 237 W C 1.727 178.313 176.519 0.112 0.000 1.206 237 W CA 1.380 58.845 57.345 0.201 0.000 1.284 237 W CB -0.250 29.488 29.460 0.464 0.000 1.145 237 W HN -0.040 nan 8.180 nan 0.000 0.502 238 L N 0.280 121.656 121.223 0.254 0.000 2.046 238 L HA -0.277 4.064 4.340 0.002 0.000 0.208 238 L C 2.843 179.571 176.870 -0.237 0.000 1.077 238 L CA 1.301 56.098 54.840 -0.071 0.000 0.747 238 L CB -1.094 41.023 42.059 0.097 0.000 0.896 238 L HN 0.030 nan 8.230 nan 0.000 0.432 239 Q N 0.102 119.842 119.800 -0.100 0.000 2.124 239 Q HA -0.248 4.093 4.340 0.002 0.000 0.202 239 Q C 2.150 178.048 176.000 -0.170 0.000 0.977 239 Q CA 1.414 57.139 55.803 -0.131 0.000 0.850 239 Q CB -0.231 28.485 28.738 -0.038 0.000 0.901 239 Q HN 0.479 nan 8.270 nan 0.000 0.429 240 K N 0.842 121.154 120.400 -0.146 0.000 2.026 240 K HA -0.103 4.219 4.320 0.002 0.000 0.208 240 K C 2.210 178.664 176.600 -0.244 0.000 1.048 240 K CA 0.753 56.950 56.287 -0.149 0.000 0.929 240 K CB -0.067 32.372 32.500 -0.102 0.000 0.713 240 K HN 0.128 nan 8.250 nan 0.000 0.439 241 L N 0.534 121.512 121.223 -0.408 0.000 2.046 241 L HA -0.187 4.154 4.340 0.002 0.000 0.208 241 L C 2.673 179.272 176.870 -0.451 0.000 1.077 241 L CA 1.339 55.901 54.840 -0.463 0.000 0.747 241 L CB -0.407 41.240 42.059 -0.687 0.000 0.896 241 L HN 0.294 nan 8.230 nan 0.000 0.432 242 M N -0.174 119.035 119.600 -0.650 0.000 2.279 242 M HA -0.160 4.322 4.480 0.002 0.000 0.264 242 M C 2.199 178.380 176.300 -0.198 0.000 1.062 242 M CA 1.509 56.356 55.300 -0.755 0.000 1.099 242 M CB -0.327 31.679 32.600 -0.990 0.000 1.394 242 M HN 0.330 nan 8.290 nan 0.000 0.426 243 R N 0.144 120.553 120.500 -0.150 0.000 2.290 243 R HA 0.141 4.482 4.340 0.002 0.000 0.197 243 R C 0.833 177.123 176.300 -0.016 0.000 0.913 243 R CA 0.276 56.349 56.100 -0.045 0.000 1.040 243 R CB -0.247 30.023 30.300 -0.049 0.000 0.992 243 R HN 0.197 nan 8.270 nan 0.000 0.500 244 S N 0.958 116.636 115.700 -0.037 0.000 2.584 244 S HA 0.068 4.539 4.470 0.002 0.000 0.270 244 S C 0.005 174.624 174.600 0.031 0.000 1.346 244 S CA -0.754 57.439 58.200 -0.013 0.000 1.018 244 S CB 0.942 64.119 63.200 -0.039 0.000 0.899 244 S HN 0.149 nan 8.310 nan 0.000 0.542 245 E N 2.124 122.339 120.200 0.025 0.000 2.360 245 E HA 0.262 4.613 4.350 0.002 0.000 0.269 245 E C -2.135 174.492 176.600 0.044 0.000 1.022 245 E CA -1.679 54.742 56.400 0.035 0.000 0.887 245 E CB -0.090 29.623 29.700 0.023 0.000 0.990 245 E HN 0.510 nan 8.360 nan 0.000 0.426 246 P HA 0.062 nan 4.420 nan 0.000 0.266 246 P C -0.477 176.844 177.300 0.035 0.000 1.195 246 P CA 0.422 63.554 63.100 0.053 0.000 0.768 246 P CB 0.591 32.318 31.700 0.045 0.000 0.838 247 R N 3.011 123.531 120.500 0.034 0.000 2.854 247 R HA 0.588 4.929 4.340 0.002 0.000 0.271 247 R C -2.398 173.913 176.300 0.018 0.000 0.994 247 R CA -1.900 54.213 56.100 0.023 0.000 0.945 247 R CB 0.582 30.895 30.300 0.021 0.000 1.194 247 R HN 0.309 nan 8.270 nan 0.000 0.476 248 P HA 0.372 nan 4.420 nan 0.000 0.274 248 P C -0.568 176.734 177.300 0.004 0.000 1.237 248 P CA -0.096 63.008 63.100 0.007 0.000 0.793 248 P CB 0.861 32.564 31.700 0.005 0.000 0.977 249 G N -0.915 107.884 108.800 -0.002 0.000 2.576 249 G HA2 0.088 4.049 3.960 0.002 0.000 0.686 249 G HA3 0.088 4.049 3.960 0.002 0.000 0.686 249 G C 0.172 175.066 174.900 -0.011 0.000 1.242 249 G CA -0.348 44.748 45.100 -0.007 0.000 0.819 249 G HN 0.613 nan 8.290 nan 0.000 0.655 250 V N -1.661 118.243 119.914 -0.017 0.000 3.523 250 V HA 0.717 4.838 4.120 0.002 0.000 0.255 250 V C 0.692 176.757 176.094 -0.049 0.000 1.226 250 V CA 1.393 63.681 62.300 -0.021 0.000 1.092 250 V CB 0.671 32.493 31.823 -0.001 0.000 0.817 250 V HN 1.692 nan 8.190 nan 0.000 0.458 251 L N 1.455 122.646 121.223 -0.055 0.000 2.441 251 L HA 0.851 5.193 4.340 0.002 0.000 0.270 251 L C -1.310 175.532 176.870 -0.046 0.000 0.973 251 L CA -0.504 54.284 54.840 -0.087 0.000 0.842 251 L CB 1.671 43.669 42.059 -0.102 0.000 1.239 251 L HN 0.154 nan 8.230 nan 0.000 0.406 252 L N 4.278 125.481 121.223 -0.033 0.000 2.393 252 L HA 0.645 4.986 4.340 0.002 0.000 0.260 252 L C -0.330 176.567 176.870 0.044 0.000 1.002 252 L CA -0.580 54.265 54.840 0.008 0.000 0.818 252 L CB 2.295 44.363 42.059 0.016 0.000 1.369 252 L HN 0.437 nan 8.230 nan 0.000 0.412 253 R N 1.017 121.560 120.500 0.071 0.000 2.295 253 R HA 0.836 5.178 4.340 0.002 0.000 0.324 253 R C -0.862 175.530 176.300 0.154 0.000 0.968 253 R CA -0.594 55.580 56.100 0.123 0.000 0.837 253 R CB 1.701 32.062 30.300 0.102 0.000 1.133 253 R HN 0.752 nan 8.270 nan 0.000 0.450 254 A N 5.045 128.021 122.820 0.260 0.000 2.340 254 A HA 0.618 4.940 4.320 0.002 0.000 0.331 254 A C -2.443 175.387 177.584 0.411 0.000 1.140 254 A CA -2.107 50.099 52.037 0.282 0.000 0.801 254 A CB 0.973 20.104 19.000 0.218 0.000 1.234 254 A HN 0.402 nan 8.150 nan 0.000 0.469 255 P HA 0.254 nan 4.420 nan 0.000 0.265 255 P C -1.073 176.501 177.300 0.457 0.000 1.193 255 P CA 0.526 63.795 63.100 0.282 0.000 0.765 255 P CB 0.127 31.926 31.700 0.165 0.000 0.823 256 F N 4.963 124.977 119.950 0.107 0.000 2.539 256 F HA 0.523 5.054 4.527 0.005 0.000 0.318 256 F C -2.244 173.528 175.800 -0.047 0.000 1.135 256 F CA -2.577 55.400 58.000 -0.038 0.000 0.915 256 F CB 1.173 39.932 39.000 -0.403 0.000 1.176 256 F HN 0.257 nan 8.300 nan 0.000 0.440 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.595 63.100 -0.841 0.000 0.800 257 P CB 0.000 31.300 31.700 -0.666 0.000 0.726