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 2vq0_1_A DATA FIRST_RESID 73 DATA SEQUENCE GITVLTHSEL SAEIGVTDSI VVSSELVMPY TVGTWLRGVA ANWSKYSWLS DATA SEQUENCE VRYTYIPSCP SSTAGSIHMG FQYDMADTVP VSVNQLSNLR GYVSGQVWSG DATA SEQUENCE SAGLcFINGT RcSDTSTAIS TTLDVSKLGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATPLVPARL VIALLDGSSS TAVAAGRIYC TYTIQMIEPT ASALNN 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 73 G C 0.000 174.936 174.900 0.060 0.000 0.946 73 G CA 0.000 45.123 45.100 0.039 0.000 0.502 74 I N 1.849 122.462 120.570 0.070 0.000 2.525 74 I HA 0.602 4.772 4.170 0.000 0.000 0.301 74 I C 0.262 176.421 176.117 0.070 0.000 0.992 74 I CA -0.940 60.406 61.300 0.078 0.000 1.162 74 I CB 2.273 40.345 38.000 0.120 0.000 1.332 74 I HN 0.097 nan 8.210 nan 0.000 0.458 75 T N 2.945 117.505 114.554 0.010 0.000 2.786 75 T HA 0.630 4.980 4.350 0.000 0.000 0.283 75 T C -0.921 173.708 174.700 -0.118 0.000 0.992 75 T CA -0.721 61.373 62.100 -0.010 0.000 0.954 75 T CB 1.588 70.501 68.868 0.076 0.000 0.934 75 T HN 0.409 nan 8.240 nan 0.000 0.440 76 V N 6.801 126.698 119.914 -0.028 0.000 2.604 76 V HA 0.796 4.916 4.120 0.000 0.000 0.305 76 V C -1.074 175.042 176.094 0.037 0.000 1.043 76 V CA -1.066 61.229 62.300 -0.009 0.000 0.888 76 V CB 1.412 33.260 31.823 0.042 0.000 0.995 76 V HN 1.058 nan 8.190 nan 0.000 0.429 77 L N 4.053 125.322 121.223 0.076 0.000 2.309 77 L HA 0.854 5.194 4.340 0.000 0.000 0.261 77 L C -0.716 176.291 176.870 0.229 0.000 1.021 77 L CA -0.369 54.564 54.840 0.155 0.000 0.823 77 L CB 1.527 43.723 42.059 0.229 0.000 1.366 77 L HN 0.584 nan 8.230 nan 0.000 0.423 78 T N 1.534 116.210 114.554 0.204 0.000 2.879 78 T HA 0.650 5.000 4.350 0.000 0.000 0.290 78 T C -1.022 173.769 174.700 0.152 0.000 0.993 78 T CA -0.243 61.971 62.100 0.190 0.000 0.975 78 T CB 1.114 70.037 68.868 0.092 0.000 0.981 78 T HN 0.852 nan 8.240 nan 0.000 0.439 79 H N 0.514 119.494 119.070 -0.150 0.000 3.003 79 H HA 0.519 5.076 4.556 0.000 0.000 0.327 79 H C -1.475 173.372 175.328 -0.802 0.000 1.353 79 H CA -0.708 55.099 56.048 -0.402 0.000 1.142 79 H CB 1.808 31.366 29.762 -0.340 0.000 1.864 79 H HN 0.585 nan 8.280 nan 0.000 0.529 80 S N 1.382 116.488 115.700 -0.990 0.000 2.532 80 S HA 0.308 4.778 4.470 0.000 0.000 0.299 80 S C -1.038 173.075 174.600 -0.812 0.000 1.105 80 S CA -0.824 56.896 58.200 -0.800 0.000 1.018 80 S CB 1.884 64.819 63.200 -0.441 0.000 1.021 80 S HN 0.601 nan 8.310 nan 0.000 0.483 81 E N 1.266 121.236 120.200 -0.383 0.000 2.458 81 E HA 0.622 4.972 4.350 0.000 0.000 0.278 81 E C -1.341 175.330 176.600 0.119 0.000 1.004 81 E CA -1.147 55.178 56.400 -0.125 0.000 0.823 81 E CB 0.662 30.343 29.700 -0.033 0.000 1.396 81 E HN 0.321 nan 8.360 nan 0.000 0.463 82 L N 1.283 122.574 121.223 0.112 0.000 2.410 82 L HA 0.273 4.613 4.340 0.000 0.000 0.273 82 L C 0.603 177.436 176.870 -0.060 0.000 1.152 82 L CA 0.678 55.449 54.840 -0.114 0.000 0.855 82 L CB 1.397 43.333 42.059 -0.205 0.000 1.129 82 L HN 0.741 nan 8.230 nan 0.000 0.463 83 S N 3.240 118.886 115.700 -0.090 0.000 2.499 83 S HA 0.685 5.155 4.470 0.000 0.000 0.225 83 S C 0.193 174.783 174.600 -0.016 0.000 1.050 83 S CA 0.330 58.547 58.200 0.028 0.000 0.928 83 S CB 0.071 63.370 63.200 0.164 0.000 0.803 83 S HN 1.098 nan 8.310 nan 0.000 0.506 84 A N 0.469 123.236 122.820 -0.089 0.000 2.586 84 A HA 0.538 4.858 4.320 0.000 0.000 0.296 84 A C -1.591 175.939 177.584 -0.091 0.000 1.040 84 A CA -0.734 51.263 52.037 -0.068 0.000 0.701 84 A CB 0.610 19.593 19.000 -0.028 0.000 1.277 84 A HN 0.320 nan 8.150 nan 0.000 0.413 85 E N 1.167 121.330 120.200 -0.062 0.000 2.266 85 E HA 0.507 4.857 4.350 0.000 0.000 0.277 85 E C -0.638 175.965 176.600 0.006 0.000 1.018 85 E CA -0.637 55.738 56.400 -0.041 0.000 0.840 85 E CB 1.217 30.894 29.700 -0.038 0.000 1.082 85 E HN 0.458 nan 8.360 nan 0.000 0.395 86 I N 1.719 122.320 120.570 0.051 0.000 2.460 86 I HA 0.434 4.604 4.170 0.000 0.000 0.298 86 I C 0.516 176.675 176.117 0.071 0.000 0.989 86 I CA -0.492 60.856 61.300 0.080 0.000 1.173 86 I CB 1.290 39.402 38.000 0.187 0.000 1.338 86 I HN 0.523 nan 8.210 nan 0.000 0.456 87 G N 4.478 113.304 108.800 0.042 0.000 2.643 87 G HA2 0.545 4.506 3.960 0.000 0.000 0.305 87 G HA3 0.545 4.506 3.960 0.000 0.000 0.305 87 G C -1.420 173.496 174.900 0.027 0.000 1.387 87 G CA -0.397 44.726 45.100 0.038 0.000 0.982 87 G HN 0.369 nan 8.290 nan 0.000 0.501 88 V N 1.149 121.084 119.914 0.035 0.000 2.743 88 V HA 0.863 4.983 4.120 0.000 0.000 0.301 88 V C 0.461 176.570 176.094 0.026 0.000 1.057 88 V CA 0.081 62.398 62.300 0.028 0.000 1.006 88 V CB 1.965 33.812 31.823 0.040 0.000 1.024 88 V HN 1.010 nan 8.190 nan 0.000 0.473 89 T N 1.649 116.216 114.554 0.022 0.000 2.841 89 T HA 0.431 4.781 4.350 0.000 0.000 0.296 89 T C 0.835 175.547 174.700 0.020 0.000 1.166 89 T CA 0.414 62.525 62.100 0.020 0.000 1.007 89 T CB 1.451 70.327 68.868 0.014 0.000 1.253 89 T HN 0.733 nan 8.240 nan 0.000 0.511 90 D N 0.767 121.178 120.400 0.017 0.000 2.178 90 D HA 0.159 4.799 4.640 0.000 0.000 0.201 90 D C 0.969 177.278 176.300 0.014 0.000 0.980 90 D CA 1.396 55.406 54.000 0.016 0.000 0.842 90 D CB -0.086 40.722 40.800 0.013 0.000 0.948 90 D HN 0.548 nan 8.370 nan 0.000 0.472 91 S N -1.499 114.207 115.700 0.010 0.000 2.621 91 S HA 0.554 5.024 4.470 0.000 0.000 0.302 91 S C -0.119 174.484 174.600 0.005 0.000 1.093 91 S CA -0.558 57.645 58.200 0.006 0.000 1.017 91 S CB 2.005 65.207 63.200 0.002 0.000 1.077 91 S HN 0.531 nan 8.310 nan 0.000 0.517 92 I N 2.245 122.814 120.570 -0.001 0.000 2.872 92 I HA 0.187 4.358 4.170 0.000 0.000 0.291 92 I C -1.219 174.895 176.117 -0.006 0.000 1.216 92 I CA 0.387 61.684 61.300 -0.006 0.000 1.424 92 I CB 0.403 38.389 38.000 -0.023 0.000 1.351 92 I HN 0.244 nan 8.210 nan 0.000 0.592 93 V N 7.714 127.625 119.914 -0.005 0.000 2.577 93 V HA 0.236 4.356 4.120 0.000 0.000 0.294 93 V C -0.608 175.479 176.094 -0.011 0.000 1.052 93 V CA -0.565 61.731 62.300 -0.007 0.000 0.891 93 V CB 1.802 33.624 31.823 -0.003 0.000 1.017 93 V HN 0.469 nan 8.190 nan 0.000 0.436 94 V N 4.579 124.483 119.914 -0.016 0.000 2.398 94 V HA 0.798 4.919 4.120 0.000 0.000 0.286 94 V C 0.277 176.357 176.094 -0.022 0.000 1.026 94 V CA -0.226 62.061 62.300 -0.022 0.000 0.868 94 V CB 1.750 33.559 31.823 -0.025 0.000 0.982 94 V HN 0.976 nan 8.190 nan 0.000 0.443 95 S N 2.998 118.679 115.700 -0.032 0.000 2.667 95 S HA 0.955 5.425 4.470 0.000 0.000 0.292 95 S C -0.486 174.083 174.600 -0.052 0.000 1.126 95 S CA -0.401 57.779 58.200 -0.034 0.000 0.881 95 S CB 2.273 65.453 63.200 -0.034 0.000 1.132 95 S HN 1.211 nan 8.310 nan 0.000 0.492 96 S N -0.076 115.593 115.700 -0.052 0.000 2.556 96 S HA 0.749 5.219 4.470 0.000 0.000 0.271 96 S C -1.799 172.756 174.600 -0.075 0.000 1.135 96 S CA -0.783 57.372 58.200 -0.074 0.000 0.858 96 S CB 1.867 65.035 63.200 -0.054 0.000 1.114 96 S HN 0.746 nan 8.310 nan 0.000 0.468 97 E N 1.279 121.413 120.200 -0.109 0.000 2.312 97 E HA 0.485 4.836 4.350 0.000 0.000 0.267 97 E C -0.748 175.802 176.600 -0.083 0.000 0.894 97 E CA -0.741 55.603 56.400 -0.093 0.000 0.773 97 E CB 2.006 31.640 29.700 -0.111 0.000 1.241 97 E HN 0.673 nan 8.360 nan 0.000 0.432 98 L N 0.818 122.002 121.223 -0.064 0.000 2.399 98 L HA 0.325 4.665 4.340 0.000 0.000 0.266 98 L C 0.625 177.526 176.870 0.053 0.000 1.114 98 L CA -0.794 54.015 54.840 -0.051 0.000 0.804 98 L CB 0.736 42.696 42.059 -0.164 0.000 1.146 98 L HN 0.248 nan 8.230 nan 0.000 0.451 99 V N 2.671 122.646 119.914 0.102 0.000 2.847 99 V HA 0.159 4.279 4.120 0.000 0.000 0.364 99 V C 0.281 176.620 176.094 0.408 0.000 1.374 99 V CA -0.058 62.373 62.300 0.219 0.000 1.542 99 V CB -0.695 31.198 31.823 0.118 0.000 1.471 99 V HN 0.711 nan 8.190 nan 0.000 0.557 100 M N -1.146 118.625 119.600 0.286 0.000 2.456 100 M HA 0.620 5.100 4.480 0.000 0.000 0.324 100 M C -2.255 174.097 176.300 0.088 0.000 1.124 100 M CA -1.938 53.489 55.300 0.212 0.000 0.959 100 M CB 1.920 34.535 32.600 0.026 0.000 1.692 100 M HN -0.173 nan 8.290 nan 0.000 0.444 101 P HA -0.279 nan 4.420 nan 0.000 0.219 101 P C 1.200 178.407 177.300 -0.155 0.000 1.159 101 P CA 1.981 64.919 63.100 -0.270 0.000 0.944 101 P CB -0.347 30.952 31.700 -0.668 0.000 0.792 102 Y N 0.305 120.330 120.300 -0.458 0.000 2.181 102 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 102 Y C 2.127 177.968 175.900 -0.099 0.000 1.179 102 Y CA 2.573 60.510 58.100 -0.272 0.000 1.179 102 Y CB -1.000 37.242 38.460 -0.364 0.000 0.973 102 Y HN 0.096 nan 8.280 nan 0.000 0.519 103 T N -4.609 110.015 114.554 0.117 0.000 3.040 103 T HA 0.004 4.355 4.350 0.000 0.000 0.252 103 T C 1.887 176.639 174.700 0.087 0.000 1.064 103 T CA 0.684 62.843 62.100 0.098 0.000 1.110 103 T CB -0.847 68.073 68.868 0.087 0.000 0.921 103 T HN 0.108 nan 8.240 nan 0.000 0.480 104 V N 1.845 121.835 119.914 0.128 0.000 2.250 104 V HA 0.128 4.248 4.120 0.000 0.000 0.250 104 V C 1.599 177.792 176.094 0.165 0.000 1.060 104 V CA 1.891 64.304 62.300 0.189 0.000 1.030 104 V CB -1.227 30.705 31.823 0.183 0.000 0.643 104 V HN 0.951 nan 8.190 nan 0.000 0.445 105 G N -3.123 105.750 108.800 0.121 0.000 2.547 105 G HA2 0.389 4.349 3.960 0.000 0.000 0.291 105 G HA3 0.389 4.349 3.960 0.000 0.000 0.291 105 G C 0.122 175.072 174.900 0.083 0.000 1.471 105 G CA 0.272 45.444 45.100 0.120 0.000 0.798 105 G HN -0.021 nan 8.290 nan 0.000 0.504 106 T N -0.152 114.450 114.554 0.080 0.000 2.622 106 T HA -0.185 4.166 4.350 0.000 0.000 0.266 106 T C 1.795 176.563 174.700 0.114 0.000 1.047 106 T CA 2.196 64.326 62.100 0.050 0.000 1.159 106 T CB -0.348 68.565 68.868 0.074 0.000 0.863 106 T HN 0.517 nan 8.240 nan 0.000 0.422 107 W N 1.730 123.077 121.300 0.079 0.000 2.277 107 W HA -0.222 4.438 4.660 0.000 0.000 0.330 107 W C 2.202 178.801 176.519 0.134 0.000 1.263 107 W CA 1.464 58.890 57.345 0.135 0.000 1.211 107 W CB -1.089 28.506 29.460 0.225 0.000 1.167 107 W HN 0.146 nan 8.180 nan 0.000 0.459 108 L N 1.714 123.159 121.223 0.370 0.000 1.997 108 L HA -0.266 4.074 4.340 0.000 0.000 0.216 108 L C 2.809 179.646 176.870 -0.056 0.000 1.074 108 L CA 2.936 57.822 54.840 0.077 0.000 0.763 108 L CB -1.483 40.559 42.059 -0.029 0.000 0.890 108 L HN 0.244 nan 8.230 nan 0.000 0.434 109 R N -0.752 119.733 120.500 -0.024 0.000 2.159 109 R HA -0.236 4.104 4.340 0.000 0.000 0.252 109 R C 2.096 178.416 176.300 0.034 0.000 1.144 109 R CA 2.101 58.186 56.100 -0.025 0.000 0.961 109 R CB -1.120 29.034 30.300 -0.243 0.000 0.877 109 R HN 0.586 nan 8.270 nan 0.000 0.444 110 G N 0.216 108.957 108.800 -0.097 0.000 2.433 110 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 110 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 110 G C 1.427 176.229 174.900 -0.163 0.000 1.186 110 G CA 0.805 45.823 45.100 -0.137 0.000 0.779 110 G HN 0.342 nan 8.290 nan 0.000 0.543 111 V N 1.292 121.030 119.914 -0.294 0.000 2.270 111 V HA 0.057 4.177 4.120 0.000 0.000 0.245 111 V C 3.078 179.235 176.094 0.106 0.000 1.043 111 V CA 2.485 64.681 62.300 -0.174 0.000 1.014 111 V CB -0.821 30.730 31.823 -0.453 0.000 0.645 111 V HN 0.444 nan 8.190 nan 0.000 0.447 112 A N 0.232 123.081 122.820 0.049 0.000 2.032 112 A HA -0.104 4.216 4.320 0.000 0.000 0.221 112 A C 2.434 180.074 177.584 0.095 0.000 1.165 112 A CA 2.314 54.449 52.037 0.164 0.000 0.645 112 A CB -1.151 17.919 19.000 0.118 0.000 0.807 112 A HN 1.126 nan 8.150 nan 0.000 0.453 113 A N 0.036 122.706 122.820 -0.250 0.000 2.125 113 A HA -0.142 4.178 4.320 0.000 0.000 0.219 113 A C 1.663 178.985 177.584 -0.437 0.000 1.156 113 A CA 1.295 52.775 52.037 -0.928 0.000 0.671 113 A CB -0.552 18.093 19.000 -0.592 0.000 0.794 113 A HN 0.632 nan 8.150 nan 0.000 0.459 114 N N -1.122 117.478 118.700 -0.166 0.000 2.521 114 N HA -0.019 4.721 4.740 0.000 0.000 0.188 114 N C -0.529 174.704 175.510 -0.462 0.000 1.146 114 N CA 0.443 53.279 53.050 -0.358 0.000 0.893 114 N CB 0.136 38.286 38.487 -0.562 0.000 0.975 114 N HN 0.619 nan 8.380 nan 0.000 0.451 115 W N 0.150 121.359 121.300 -0.151 0.000 2.785 115 W HA 0.245 4.905 4.660 0.000 0.000 0.333 115 W C 0.967 177.464 176.519 -0.038 0.000 1.062 115 W CA -0.781 56.524 57.345 -0.066 0.000 1.233 115 W CB 1.473 30.931 29.460 -0.004 0.000 1.413 115 W HN -0.148 nan 8.180 nan 0.000 0.489 116 S N 1.566 117.375 115.700 0.182 0.000 2.356 116 S HA -0.102 4.368 4.470 0.000 0.000 0.223 116 S C 0.660 175.415 174.600 0.259 0.000 1.032 116 S CA 1.317 59.608 58.200 0.151 0.000 1.005 116 S CB 0.111 63.358 63.200 0.079 0.000 0.867 116 S HN 0.302 nan 8.310 nan 0.000 0.449 117 K N -0.753 119.817 120.400 0.282 0.000 2.378 117 K HA 0.576 4.896 4.320 0.000 0.000 0.244 117 K C -1.297 175.602 176.600 0.498 0.000 1.039 117 K CA -0.822 55.688 56.287 0.372 0.000 0.863 117 K CB 1.994 34.620 32.500 0.209 0.000 1.326 117 K HN 0.279 nan 8.250 nan 0.000 0.460 118 Y N -2.897 117.582 120.300 0.298 0.000 2.764 118 Y HA 0.663 5.213 4.550 0.000 0.000 0.331 118 Y C -1.270 174.720 175.900 0.151 0.000 1.280 118 Y CA -1.187 57.041 58.100 0.214 0.000 1.065 118 Y CB 1.410 39.801 38.460 -0.116 0.000 1.319 118 Y HN 0.459 nan 8.280 nan 0.000 0.453 119 S N -0.190 115.371 115.700 -0.231 0.000 2.562 119 S HA 0.452 4.922 4.470 0.000 0.000 0.274 119 S C -2.197 172.250 174.600 -0.256 0.000 1.160 119 S CA -0.685 57.182 58.200 -0.556 0.000 0.933 119 S CB 0.462 63.056 63.200 -1.010 0.000 1.100 119 S HN 0.684 nan 8.310 nan 0.000 0.468 120 W N 4.550 125.772 121.300 -0.130 0.000 2.238 120 W HA 0.393 5.053 4.660 0.000 0.000 0.321 120 W C 0.744 177.207 176.519 -0.094 0.000 1.293 120 W CA -0.646 56.668 57.345 -0.052 0.000 1.204 120 W CB 0.818 30.241 29.460 -0.061 0.000 1.167 120 W HN 0.547 nan 8.180 nan 0.000 0.553 121 L N 2.685 124.062 121.223 0.256 0.000 2.749 121 L HA 0.240 4.580 4.340 0.000 0.000 0.242 121 L C 0.237 177.152 176.870 0.076 0.000 1.103 121 L CA 0.612 55.515 54.840 0.104 0.000 0.906 121 L CB 0.200 42.309 42.059 0.083 0.000 1.228 121 L HN 0.343 nan 8.230 nan 0.000 0.517 122 S N -0.917 114.841 115.700 0.096 0.000 2.596 122 S HA 0.566 5.036 4.470 0.000 0.000 0.305 122 S C -1.724 172.808 174.600 -0.113 0.000 1.086 122 S CA -0.542 57.647 58.200 -0.019 0.000 0.909 122 S CB 0.667 63.857 63.200 -0.017 0.000 1.106 122 S HN -0.250 nan 8.310 nan 0.000 0.450 123 V N 5.356 125.107 119.914 -0.271 0.000 2.577 123 V HA 0.732 4.852 4.120 0.000 0.000 0.303 123 V C -0.165 175.717 176.094 -0.353 0.000 1.042 123 V CA -0.712 61.305 62.300 -0.472 0.000 0.872 123 V CB 1.847 33.174 31.823 -0.826 0.000 0.998 123 V HN 0.872 nan 8.190 nan 0.000 0.423 124 R N 3.631 123.888 120.500 -0.406 0.000 2.538 124 R HA 0.540 4.880 4.340 0.000 0.000 0.292 124 R C -2.188 173.902 176.300 -0.349 0.000 1.008 124 R CA -0.587 55.336 56.100 -0.296 0.000 0.896 124 R CB 1.641 31.752 30.300 -0.315 0.000 1.187 124 R HN 0.624 nan 8.270 nan 0.000 0.440 125 Y N 2.246 122.523 120.300 -0.038 0.000 2.353 125 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 125 Y C -0.096 175.798 175.900 -0.011 0.000 0.972 125 Y CA -0.237 57.851 58.100 -0.020 0.000 1.157 125 Y CB 2.401 40.840 38.460 -0.034 0.000 1.157 125 Y HN 0.430 nan 8.280 nan 0.000 0.495 126 T N 3.982 118.637 114.554 0.169 0.000 2.786 126 T HA 0.188 4.538 4.350 0.000 0.000 0.283 126 T C -1.190 173.645 174.700 0.226 0.000 0.992 126 T CA -0.664 61.538 62.100 0.170 0.000 0.954 126 T CB 0.325 69.280 68.868 0.145 0.000 0.934 126 T HN 0.409 nan 8.240 nan 0.000 0.440 127 Y N 4.111 124.459 120.300 0.079 0.000 2.304 127 Y HA 0.652 5.202 4.550 0.000 0.000 0.328 127 Y C -0.699 175.247 175.900 0.077 0.000 1.123 127 Y CA -1.184 56.953 58.100 0.063 0.000 1.218 127 Y CB 0.477 38.925 38.460 -0.021 0.000 1.207 127 Y HN 0.570 nan 8.280 nan 0.000 0.495 128 I N 8.994 129.082 120.570 -0.804 0.000 2.534 128 I HA 0.284 4.454 4.170 0.000 0.000 0.286 128 I C -2.333 173.349 176.117 -0.725 0.000 1.094 128 I CA -2.282 58.682 61.300 -0.560 0.000 1.055 128 I CB 2.342 40.253 38.000 -0.149 0.000 1.225 128 I HN 0.519 nan 8.210 nan 0.000 0.435 129 P HA 0.043 nan 4.420 nan 0.000 0.271 129 P C 0.089 177.348 177.300 -0.067 0.000 1.238 129 P CA 0.091 63.085 63.100 -0.176 0.000 0.794 129 P CB 0.870 32.596 31.700 0.043 0.000 0.959 130 S N -3.150 112.563 115.700 0.022 0.000 2.702 130 S HA 0.103 4.573 4.470 0.000 0.000 0.257 130 S C 0.822 175.454 174.600 0.053 0.000 0.981 130 S CA -0.367 57.850 58.200 0.028 0.000 1.414 130 S CB -1.447 61.764 63.200 0.018 0.000 1.239 130 S HN 0.720 nan 8.310 nan 0.000 0.676 131 C N 1.339 120.694 119.300 0.091 0.000 2.566 131 C HA 0.989 5.449 4.460 0.000 0.000 0.401 131 C C -2.530 172.505 174.990 0.075 0.000 2.232 131 C CA -1.656 57.415 59.018 0.088 0.000 1.808 131 C CB 0.300 28.115 27.740 0.126 0.000 2.068 131 C HN 0.410 nan 8.230 nan 0.000 0.441 132 P HA 0.419 nan 4.420 nan 0.000 0.294 132 P C 0.337 177.504 177.300 -0.223 0.000 1.325 132 P CA 0.081 63.149 63.100 -0.054 0.000 0.978 132 P CB 1.974 33.630 31.700 -0.074 0.000 1.288 133 S N 0.879 116.338 115.700 -0.402 0.000 2.423 133 S HA -0.232 4.238 4.470 0.000 0.000 0.238 133 S C 2.069 176.078 174.600 -0.984 0.000 1.028 133 S CA 2.652 60.216 58.200 -1.059 0.000 1.000 133 S CB -1.317 61.431 63.200 -0.753 0.000 0.797 133 S HN 0.722 nan 8.310 nan 0.000 0.487 134 S N -0.193 115.222 115.700 -0.474 0.000 2.414 134 S HA 0.225 4.695 4.470 0.000 0.000 0.227 134 S C 1.374 175.857 174.600 -0.195 0.000 1.022 134 S CA 1.237 59.260 58.200 -0.294 0.000 0.958 134 S CB -0.550 62.547 63.200 -0.172 0.000 0.797 134 S HN 0.495 nan 8.310 nan 0.000 0.493 135 T N 2.241 116.710 114.554 -0.141 0.000 2.799 135 T HA 0.543 4.893 4.350 0.000 0.000 0.296 135 T C 0.121 174.877 174.700 0.093 0.000 0.947 135 T CA -0.001 62.096 62.100 -0.006 0.000 1.141 135 T CB 0.175 69.071 68.868 0.046 0.000 0.891 135 T HN 0.471 nan 8.240 nan 0.000 0.533 136 A N 3.793 126.668 122.820 0.091 0.000 2.340 136 A HA 0.832 5.152 4.320 0.000 0.000 0.268 136 A C 0.757 178.423 177.584 0.138 0.000 1.100 136 A CA 0.104 52.229 52.037 0.146 0.000 0.803 136 A CB 0.274 19.330 19.000 0.094 0.000 1.043 136 A HN 1.549 nan 8.150 nan 0.000 0.488 137 G N -0.431 108.453 108.800 0.140 0.000 2.352 137 G HA2 0.567 4.527 3.960 0.000 0.000 0.303 137 G HA3 0.567 4.527 3.960 0.000 0.000 0.303 137 G C -0.775 174.138 174.900 0.022 0.000 1.593 137 G CA -0.036 45.111 45.100 0.077 0.000 0.963 137 G HN 1.963 nan 8.290 nan 0.000 0.685 138 S N -0.045 115.637 115.700 -0.029 0.000 2.548 138 S HA 0.840 5.310 4.470 0.000 0.000 0.286 138 S C -0.536 173.903 174.600 -0.268 0.000 1.098 138 S CA -0.785 57.319 58.200 -0.160 0.000 0.930 138 S CB 2.204 65.357 63.200 -0.079 0.000 1.070 138 S HN 1.508 nan 8.310 nan 0.000 0.480 139 I N 1.842 122.092 120.570 -0.533 0.000 2.750 139 I HA 0.616 4.786 4.170 0.000 0.000 0.308 139 I C -1.156 174.477 176.117 -0.807 0.000 1.016 139 I CA -0.709 60.263 61.300 -0.548 0.000 1.098 139 I CB 1.538 39.090 38.000 -0.747 0.000 1.279 139 I HN 0.810 nan 8.210 nan 0.000 0.454 140 H N 7.056 126.005 119.070 -0.202 0.000 2.954 140 H HA 0.534 5.090 4.556 0.000 0.000 0.361 140 H C -1.340 173.898 175.328 -0.150 0.000 1.122 140 H CA -0.727 55.235 56.048 -0.143 0.000 1.217 140 H CB 2.161 31.960 29.762 0.062 0.000 1.776 140 H HN 0.494 nan 8.280 nan 0.000 0.533 141 M N 1.389 120.924 119.600 -0.108 0.000 2.484 141 M HA 0.581 5.062 4.480 0.000 0.000 0.289 141 M C -0.102 176.111 176.300 -0.145 0.000 1.206 141 M CA -0.677 54.523 55.300 -0.167 0.000 0.892 141 M CB 3.427 35.864 32.600 -0.272 0.000 1.712 141 M HN 0.778 nan 8.290 nan 0.000 0.462 142 G N 0.956 109.615 108.800 -0.235 0.000 2.649 142 G HA2 0.811 4.771 3.960 0.000 0.000 0.290 142 G HA3 0.811 4.771 3.960 0.000 0.000 0.290 142 G C -2.314 172.344 174.900 -0.403 0.000 1.426 142 G CA -0.480 44.488 45.100 -0.220 0.000 0.794 142 G HN 0.426 nan 8.290 nan 0.000 0.483 143 F N 0.025 119.956 119.950 -0.032 0.000 2.522 143 F HA 0.683 5.210 4.527 0.000 0.000 0.324 143 F C 0.514 176.182 175.800 -0.219 0.000 1.077 143 F CA -0.564 57.319 58.000 -0.195 0.000 0.944 143 F CB 2.496 41.357 39.000 -0.232 0.000 1.175 143 F HN 0.255 nan 8.300 nan 0.000 0.468 144 Q N 1.293 120.991 119.800 -0.170 0.000 2.423 144 Q HA 0.377 4.717 4.340 0.000 0.000 0.278 144 Q C -1.083 174.713 176.000 -0.340 0.000 1.097 144 Q CA -0.580 55.171 55.803 -0.087 0.000 0.809 144 Q CB 2.667 31.409 28.738 0.007 0.000 1.391 144 Q HN 0.795 nan 8.270 nan 0.000 0.428 145 Y N -1.157 119.197 120.300 0.090 0.000 2.425 145 Y HA 0.039 4.589 4.550 0.000 0.000 0.261 145 Y C 1.488 177.439 175.900 0.085 0.000 1.084 145 Y CA -0.280 57.869 58.100 0.081 0.000 1.248 145 Y CB 0.823 39.320 38.460 0.061 0.000 1.270 145 Y HN 0.658 nan 8.280 nan 0.000 0.524 146 D N 0.119 120.650 120.400 0.217 0.000 2.091 146 D HA -0.133 4.507 4.640 0.000 0.000 0.199 146 D C 1.527 177.903 176.300 0.127 0.000 0.980 146 D CA 1.767 55.857 54.000 0.149 0.000 0.831 146 D CB 0.273 41.139 40.800 0.111 0.000 0.987 146 D HN 0.156 nan 8.370 nan 0.000 0.460 147 M N -1.577 118.090 119.600 0.111 0.000 2.989 147 M HA -0.203 4.277 4.480 0.000 0.000 0.205 147 M C 1.368 177.718 176.300 0.084 0.000 0.597 147 M CA 1.268 56.633 55.300 0.109 0.000 0.785 147 M CB -1.869 30.817 32.600 0.143 0.000 2.805 147 M HN 0.159 nan 8.290 nan 0.000 0.290 148 A N -0.099 122.763 122.820 0.070 0.000 2.123 148 A HA 0.128 4.448 4.320 0.000 0.000 0.214 148 A C 0.429 178.041 177.584 0.046 0.000 1.152 148 A CA 0.650 52.716 52.037 0.049 0.000 0.728 148 A CB -0.240 18.784 19.000 0.039 0.000 0.814 148 A HN 0.535 nan 8.150 nan 0.000 0.464 149 D N 2.232 122.665 120.400 0.055 0.000 2.487 149 D HA 0.177 4.817 4.640 0.000 0.000 0.243 149 D C 0.437 176.760 176.300 0.037 0.000 1.154 149 D CA 0.789 54.818 54.000 0.048 0.000 0.876 149 D CB 0.652 41.490 40.800 0.063 0.000 1.161 149 D HN 0.377 nan 8.370 nan 0.000 0.478 150 T N -0.802 113.768 114.554 0.027 0.000 2.829 150 T HA 0.080 4.430 4.350 0.000 0.000 0.293 150 T C 0.676 175.385 174.700 0.014 0.000 0.970 150 T CA -0.888 61.223 62.100 0.018 0.000 1.168 150 T CB 0.831 69.706 68.868 0.011 0.000 0.911 150 T HN 0.184 nan 8.240 nan 0.000 0.535 151 V N 5.699 125.620 119.914 0.012 0.000 2.694 151 V HA 0.168 4.288 4.120 0.000 0.000 0.306 151 V C -1.838 174.252 176.094 -0.007 0.000 1.054 151 V CA -1.514 60.788 62.300 0.003 0.000 1.161 151 V CB -0.071 31.752 31.823 0.000 0.000 0.916 151 V HN 0.825 nan 8.190 nan 0.000 0.490 152 P HA 0.017 nan 4.420 nan 0.000 0.271 152 P C 0.101 177.382 177.300 -0.031 0.000 1.212 152 P CA 0.944 64.027 63.100 -0.028 0.000 0.788 152 P CB 0.263 31.941 31.700 -0.038 0.000 0.865 153 V N -3.125 116.765 119.914 -0.040 0.000 3.544 153 V HA 0.327 4.447 4.120 0.000 0.000 0.298 153 V C -0.205 175.858 176.094 -0.052 0.000 1.580 153 V CA 0.358 62.635 62.300 -0.038 0.000 1.122 153 V CB -0.120 31.687 31.823 -0.028 0.000 0.951 153 V HN 0.603 nan 8.190 nan 0.000 0.448 154 S N -0.940 114.717 115.700 -0.071 0.000 2.540 154 S HA 0.617 5.087 4.470 0.000 0.000 0.275 154 S C 0.543 175.059 174.600 -0.141 0.000 1.123 154 S CA 0.168 58.312 58.200 -0.093 0.000 0.907 154 S CB 2.012 65.164 63.200 -0.080 0.000 1.081 154 S HN 0.327 nan 8.310 nan 0.000 0.476 155 V N 2.490 122.289 119.914 -0.192 0.000 2.380 155 V HA -0.212 3.908 4.120 0.000 0.000 0.251 155 V C 2.705 178.631 176.094 -0.279 0.000 1.063 155 V CA 2.565 64.675 62.300 -0.316 0.000 1.055 155 V CB -1.535 30.050 31.823 -0.398 0.000 0.657 155 V HN 0.962 nan 8.190 nan 0.000 0.455 156 N N 0.489 119.067 118.700 -0.203 0.000 2.013 156 N HA -0.230 4.510 4.740 0.000 0.000 0.195 156 N C 1.955 177.344 175.510 -0.202 0.000 1.051 156 N CA 2.208 55.144 53.050 -0.190 0.000 0.851 156 N CB -0.370 38.044 38.487 -0.122 0.000 1.044 156 N HN 0.594 nan 8.380 nan 0.000 0.422 157 Q N -0.041 119.672 119.800 -0.145 0.000 2.096 157 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 157 Q C 2.272 178.187 176.000 -0.142 0.000 0.993 157 Q CA 1.440 57.173 55.803 -0.116 0.000 0.862 157 Q CB -0.399 28.292 28.738 -0.078 0.000 0.915 157 Q HN 0.466 nan 8.270 nan 0.000 0.416 158 L N 0.914 122.039 121.223 -0.164 0.000 2.046 158 L HA -0.190 4.151 4.340 0.000 0.000 0.208 158 L C 2.549 179.221 176.870 -0.330 0.000 1.077 158 L CA 1.531 56.284 54.840 -0.145 0.000 0.747 158 L CB -0.370 41.648 42.059 -0.069 0.000 0.896 158 L HN 0.308 nan 8.230 nan 0.000 0.432 159 S N -1.023 114.259 115.700 -0.695 0.000 2.493 159 S HA -0.195 4.275 4.470 0.000 0.000 0.243 159 S C 1.318 175.583 174.600 -0.558 0.000 0.991 159 S CA 1.535 58.934 58.200 -1.336 0.000 0.957 159 S CB -0.807 61.771 63.200 -1.036 0.000 0.756 159 S HN 0.620 nan 8.310 nan 0.000 0.521 160 N N 0.591 119.126 118.700 -0.274 0.000 2.395 160 N HA 0.227 4.967 4.740 0.000 0.000 0.175 160 N C 0.229 175.730 175.510 -0.014 0.000 1.029 160 N CA 0.056 53.039 53.050 -0.112 0.000 0.897 160 N CB -0.079 38.361 38.487 -0.078 0.000 0.991 160 N HN 0.399 nan 8.380 nan 0.000 0.441 161 L N 1.515 122.747 121.223 0.015 0.000 2.473 161 L HA 0.101 4.441 4.340 0.000 0.000 0.265 161 L C 1.172 178.144 176.870 0.171 0.000 1.243 161 L CA -0.311 54.596 54.840 0.112 0.000 0.822 161 L CB 0.173 42.302 42.059 0.117 0.000 1.101 161 L HN 0.191 nan 8.230 nan 0.000 0.507 162 R N 0.702 121.359 120.500 0.261 0.000 2.734 162 R HA 0.102 4.442 4.340 0.000 0.000 0.266 162 R C 0.684 177.164 176.300 0.300 0.000 1.044 162 R CA 0.690 56.959 56.100 0.282 0.000 1.128 162 R CB 0.329 30.846 30.300 0.361 0.000 1.010 162 R HN 0.877 nan 8.270 nan 0.000 0.461 163 G N 3.044 111.991 108.800 0.244 0.000 2.366 163 G HA2 -0.328 3.632 3.960 0.000 0.000 0.299 163 G HA3 -0.328 3.632 3.960 0.000 0.000 0.299 163 G C -0.259 174.703 174.900 0.103 0.000 1.020 163 G CA 0.770 45.983 45.100 0.189 0.000 1.026 163 G HN 0.715 nan 8.290 nan 0.000 0.512 164 Y N -0.514 119.793 120.300 0.011 0.000 2.385 164 Y HA 0.521 5.071 4.550 0.000 0.000 0.346 164 Y C 0.425 176.308 175.900 -0.027 0.000 1.270 164 Y CA -0.107 57.979 58.100 -0.023 0.000 1.472 164 Y CB 1.284 39.746 38.460 0.003 0.000 1.354 164 Y HN 0.892 nan 8.280 nan 0.000 0.611 165 V N 3.930 123.191 119.914 -1.089 0.000 2.915 165 V HA 0.504 4.624 4.120 0.000 0.000 0.273 165 V C -1.696 173.839 176.094 -0.933 0.000 1.538 165 V CA 0.249 62.086 62.300 -0.772 0.000 0.946 165 V CB 1.291 32.905 31.823 -0.350 0.000 1.183 165 V HN 1.276 nan 8.190 nan 0.000 0.446 166 S N 4.450 119.735 115.700 -0.692 0.000 2.588 166 S HA 1.065 5.535 4.470 0.000 0.000 0.275 166 S C -0.376 173.981 174.600 -0.405 0.000 1.130 166 S CA 0.023 57.872 58.200 -0.585 0.000 0.855 166 S CB 1.983 64.956 63.200 -0.378 0.000 1.116 166 S HN 2.503 nan 8.310 nan 0.000 0.472 167 G N 0.543 109.071 108.800 -0.453 0.000 2.451 167 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 167 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 167 G C -2.063 172.612 174.900 -0.375 0.000 1.427 167 G CA -0.924 43.969 45.100 -0.345 0.000 0.792 167 G HN 0.852 nan 8.290 nan 0.000 0.498 168 Q N 0.143 119.703 119.800 -0.401 0.000 2.313 168 Q HA 0.289 4.629 4.340 0.000 0.000 0.266 168 Q C 1.732 177.526 176.000 -0.344 0.000 0.989 168 Q CA -0.051 55.494 55.803 -0.430 0.000 0.890 168 Q CB 2.133 30.386 28.738 -0.807 0.000 1.200 168 Q HN 1.001 nan 8.270 nan 0.000 0.396 169 V N 0.307 120.147 119.914 -0.123 0.000 2.944 169 V HA -0.183 3.937 4.120 0.000 0.000 0.265 169 V C 0.992 177.254 176.094 0.280 0.000 1.125 169 V CA 1.407 63.747 62.300 0.066 0.000 1.145 169 V CB -1.013 30.878 31.823 0.115 0.000 0.725 169 V HN 0.999 nan 8.190 nan 0.000 0.510 170 W N -0.308 121.059 121.300 0.112 0.000 3.127 170 W HA 0.545 5.206 4.660 0.000 0.000 0.344 170 W C 0.663 177.224 176.519 0.070 0.000 1.151 170 W CA 0.067 57.463 57.345 0.085 0.000 1.765 170 W CB -0.776 28.709 29.460 0.041 0.000 1.085 170 W HN 0.290 nan 8.180 nan 0.000 0.596 171 S N 0.438 115.917 115.700 -0.368 0.000 2.730 171 S HA 0.622 5.092 4.470 0.000 0.000 0.284 171 S C 1.156 175.707 174.600 -0.082 0.000 1.153 171 S CA 0.866 58.847 58.200 -0.366 0.000 0.995 171 S CB 1.141 63.986 63.200 -0.591 0.000 1.058 171 S HN 0.777 nan 8.310 nan 0.000 0.552 172 G N 0.676 109.429 108.800 -0.078 0.000 2.179 172 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 172 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 172 G C 0.896 175.768 174.900 -0.047 0.000 0.990 172 G CA 0.754 45.843 45.100 -0.020 0.000 0.646 172 G HN 1.402 nan 8.290 nan 0.000 0.517 173 S N 0.196 115.867 115.700 -0.049 0.000 2.493 173 S HA 0.207 4.678 4.470 0.000 0.000 0.243 173 S C 2.346 176.896 174.600 -0.083 0.000 0.991 173 S CA 1.565 59.730 58.200 -0.059 0.000 0.957 173 S CB -0.191 62.997 63.200 -0.020 0.000 0.756 173 S HN 1.689 nan 8.310 nan 0.000 0.521 174 A N 1.504 124.272 122.820 -0.087 0.000 2.119 174 A HA 0.404 4.724 4.320 0.000 0.000 0.216 174 A C 2.203 179.673 177.584 -0.190 0.000 1.152 174 A CA 0.825 52.786 52.037 -0.127 0.000 0.708 174 A CB -1.138 17.793 19.000 -0.114 0.000 0.805 174 A HN 0.579 nan 8.150 nan 0.000 0.460 175 G N -0.184 108.538 108.800 -0.130 0.000 2.484 175 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 175 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 175 G C 1.404 176.219 174.900 -0.142 0.000 1.130 175 G CA 0.726 45.763 45.100 -0.106 0.000 0.784 175 G HN 0.402 nan 8.290 nan 0.000 0.543 176 L N 1.861 122.991 121.223 -0.156 0.000 2.064 176 L HA -0.265 4.076 4.340 0.000 0.000 0.216 176 L C 2.943 179.702 176.870 -0.185 0.000 1.077 176 L CA 2.888 57.621 54.840 -0.177 0.000 0.766 176 L CB -1.393 40.567 42.059 -0.165 0.000 0.890 176 L HN 0.466 nan 8.230 nan 0.000 0.435 177 c N 0.004 118.459 118.600 -0.242 0.000 2.392 177 c HA -0.267 4.303 4.570 0.000 0.000 0.276 177 c C 2.603 176.573 174.090 -0.199 0.000 1.212 177 c CA 0.866 57.039 56.329 -0.259 0.000 1.791 177 c CB -1.913 40.378 42.510 -0.366 0.000 2.063 177 c HN 0.547 nan 8.230 nan 0.000 0.481 178 F N 1.575 121.461 119.950 -0.107 0.000 2.216 178 F HA 0.095 4.622 4.527 0.000 0.000 0.300 178 F C 2.346 178.061 175.800 -0.142 0.000 1.085 178 F CA 1.373 59.307 58.000 -0.109 0.000 1.326 178 F CB -0.618 38.323 39.000 -0.098 0.000 1.027 178 F HN 0.252 nan 8.300 nan 0.000 0.497 179 I N 0.295 120.866 120.570 0.001 0.000 2.406 179 I HA -0.214 3.956 4.170 0.000 0.000 0.249 179 I C 1.878 177.919 176.117 -0.127 0.000 1.122 179 I CA 1.174 62.398 61.300 -0.126 0.000 1.431 179 I CB -0.479 37.361 38.000 -0.267 0.000 1.087 179 I HN 0.174 nan 8.210 nan 0.000 0.424 180 N N 1.766 120.399 118.700 -0.112 0.000 2.322 180 N HA -0.019 4.721 4.740 0.000 0.000 0.194 180 N C 1.194 176.668 175.510 -0.061 0.000 1.126 180 N CA 0.734 53.729 53.050 -0.093 0.000 0.845 180 N CB -0.073 38.355 38.487 -0.098 0.000 0.976 180 N HN 0.281 nan 8.380 nan 0.000 0.475 181 G N -0.031 108.747 108.800 -0.038 0.000 2.424 181 G HA2 -0.269 3.691 3.960 0.000 0.000 0.294 181 G HA3 -0.269 3.691 3.960 0.000 0.000 0.294 181 G C 0.555 175.445 174.900 -0.017 0.000 0.939 181 G CA 1.287 46.384 45.100 -0.005 0.000 1.143 181 G HN 0.856 nan 8.290 nan 0.000 0.507 182 T N -0.760 113.771 114.554 -0.038 0.000 3.210 182 T HA 0.910 5.260 4.350 0.000 0.000 0.290 182 T C 1.052 175.728 174.700 -0.040 0.000 1.229 182 T CA 1.051 63.126 62.100 -0.042 0.000 0.920 182 T CB 0.449 69.283 68.868 -0.057 0.000 2.279 182 T HN 1.547 nan 8.240 nan 0.000 0.552 183 R N 0.163 120.634 120.500 -0.049 0.000 2.235 183 R HA 0.561 4.901 4.340 0.000 0.000 0.338 183 R C -0.350 175.906 176.300 -0.073 0.000 1.087 183 R CA -0.657 55.415 56.100 -0.046 0.000 0.948 183 R CB -1.173 29.104 30.300 -0.038 0.000 1.099 183 R HN 0.786 nan 8.270 nan 0.000 0.483 184 c N 1.613 120.163 118.600 -0.083 0.000 2.355 184 c HA 0.903 5.473 4.570 0.000 0.000 0.332 184 c C 1.692 175.724 174.090 -0.096 0.000 1.255 184 c CA 0.404 56.653 56.329 -0.135 0.000 1.792 184 c CB 1.255 43.621 42.510 -0.240 0.000 2.300 184 c HN 1.022 nan 8.230 nan 0.000 0.515 185 S N 1.491 117.131 115.700 -0.100 0.000 3.313 185 S HA 0.107 4.577 4.470 0.000 0.000 0.247 185 S C 0.752 175.308 174.600 -0.074 0.000 1.058 185 S CA 0.066 58.226 58.200 -0.067 0.000 0.794 185 S CB -0.140 63.029 63.200 -0.051 0.000 0.842 185 S HN 0.842 nan 8.310 nan 0.000 0.526 186 D N 3.552 123.900 120.400 -0.087 0.000 2.767 186 D HA 0.091 4.732 4.640 0.000 0.000 0.231 186 D C 0.596 176.830 176.300 -0.111 0.000 1.105 186 D CA 0.554 54.506 54.000 -0.081 0.000 1.024 186 D CB -0.515 40.243 40.800 -0.070 0.000 1.123 186 D HN 0.381 nan 8.370 nan 0.000 0.470 187 T N -3.601 110.886 114.554 -0.112 0.000 3.145 187 T HA 0.097 4.447 4.350 0.000 0.000 0.255 187 T C 1.494 176.168 174.700 -0.043 0.000 1.039 187 T CA -0.444 61.578 62.100 -0.132 0.000 0.928 187 T CB 0.240 68.998 68.868 -0.184 0.000 1.029 187 T HN 0.011 nan 8.240 nan 0.000 0.554 188 S N 2.168 117.846 115.700 -0.036 0.000 2.359 188 S HA -0.148 4.322 4.470 0.000 0.000 0.224 188 S C 2.280 176.863 174.600 -0.028 0.000 1.035 188 S CA 1.940 60.128 58.200 -0.020 0.000 1.018 188 S CB -0.867 62.319 63.200 -0.023 0.000 0.876 188 S HN 0.764 nan 8.310 nan 0.000 0.448 189 T N 1.912 116.438 114.554 -0.047 0.000 2.962 189 T HA 0.127 4.477 4.350 0.000 0.000 0.270 189 T C 0.648 175.316 174.700 -0.054 0.000 1.088 189 T CA 0.664 62.727 62.100 -0.062 0.000 1.127 189 T CB -0.601 68.223 68.868 -0.073 0.000 0.883 189 T HN 0.373 nan 8.240 nan 0.000 0.493 190 A N 2.382 125.184 122.820 -0.029 0.000 2.573 190 A HA 0.296 4.616 4.320 0.000 0.000 0.250 190 A C 0.512 178.121 177.584 0.042 0.000 1.049 190 A CA -0.050 51.999 52.037 0.021 0.000 0.767 190 A CB -0.376 18.679 19.000 0.092 0.000 0.965 190 A HN 0.516 nan 8.150 nan 0.000 0.514 191 I N 3.391 123.988 120.570 0.045 0.000 2.224 191 I HA 0.236 4.406 4.170 0.000 0.000 0.293 191 I C 0.665 176.827 176.117 0.075 0.000 1.155 191 I CA 0.815 62.129 61.300 0.023 0.000 1.297 191 I CB -0.758 37.285 38.000 0.072 0.000 1.487 191 I HN 0.529 nan 8.210 nan 0.000 0.564 192 S N 3.557 119.293 115.700 0.060 0.000 2.566 192 S HA 0.570 5.040 4.470 0.000 0.000 0.273 192 S C -0.563 174.032 174.600 -0.009 0.000 1.157 192 S CA -0.283 57.953 58.200 0.060 0.000 0.938 192 S CB 1.992 65.281 63.200 0.147 0.000 1.087 192 S HN 0.541 nan 8.310 nan 0.000 0.474 193 T N 1.863 116.405 114.554 -0.020 0.000 2.930 193 T HA 0.773 5.123 4.350 0.000 0.000 0.290 193 T C -0.890 173.870 174.700 0.100 0.000 1.052 193 T CA -0.254 61.850 62.100 0.006 0.000 1.017 193 T CB 1.840 70.667 68.868 -0.068 0.000 1.137 193 T HN 0.662 nan 8.240 nan 0.000 0.511 194 T N 2.433 117.100 114.554 0.189 0.000 2.893 194 T HA 0.603 4.953 4.350 0.000 0.000 0.293 194 T C -1.036 173.792 174.700 0.214 0.000 1.027 194 T CA -0.667 61.528 62.100 0.159 0.000 0.988 194 T CB 1.065 69.915 68.868 -0.029 0.000 1.043 194 T HN 0.486 nan 8.240 nan 0.000 0.461 195 L N 4.597 125.786 121.223 -0.056 0.000 2.380 195 L HA 0.399 4.739 4.340 0.000 0.000 0.273 195 L C 0.294 177.049 176.870 -0.191 0.000 1.138 195 L CA -0.026 54.560 54.840 -0.423 0.000 0.832 195 L CB 0.745 42.466 42.059 -0.563 0.000 1.124 195 L HN 0.702 nan 8.230 nan 0.000 0.454 196 D N 4.692 125.008 120.400 -0.141 0.000 2.713 196 D HA -0.017 4.623 4.640 0.000 0.000 0.229 196 D C 1.471 177.741 176.300 -0.050 0.000 1.136 196 D CA 0.157 54.122 54.000 -0.059 0.000 1.010 196 D CB 0.087 40.868 40.800 -0.031 0.000 1.084 196 D HN 0.476 nan 8.370 nan 0.000 0.495 197 V N 0.242 120.126 119.914 -0.051 0.000 2.495 197 V HA -0.395 3.726 4.120 0.000 0.000 0.260 197 V C 2.047 178.136 176.094 -0.009 0.000 1.097 197 V CA 2.222 64.516 62.300 -0.009 0.000 1.105 197 V CB -1.407 30.423 31.823 0.011 0.000 0.678 197 V HN 0.382 nan 8.190 nan 0.000 0.469 198 S N 1.145 116.830 115.700 -0.024 0.000 2.356 198 S HA -0.088 4.382 4.470 0.000 0.000 0.223 198 S C 1.447 176.029 174.600 -0.030 0.000 1.032 198 S CA 1.213 59.396 58.200 -0.028 0.000 1.005 198 S CB -0.489 62.694 63.200 -0.028 0.000 0.867 198 S HN 0.699 nan 8.310 nan 0.000 0.449 199 K N 1.841 122.214 120.400 -0.045 0.000 2.862 199 K HA 0.417 4.737 4.320 0.000 0.000 0.229 199 K C -0.165 176.402 176.600 -0.055 0.000 1.107 199 K CA -0.077 56.170 56.287 -0.066 0.000 1.222 199 K CB -0.607 31.825 32.500 -0.114 0.000 1.067 199 K HN 0.403 nan 8.250 nan 0.000 0.464 200 L N -0.481 120.749 121.223 0.011 0.000 2.421 200 L HA 0.191 4.531 4.340 0.000 0.000 0.263 200 L C 1.960 178.898 176.870 0.113 0.000 1.122 200 L CA -0.283 54.615 54.840 0.097 0.000 0.804 200 L CB 0.667 42.815 42.059 0.149 0.000 1.150 200 L HN 0.288 nan 8.230 nan 0.000 0.457 201 G N 1.792 110.712 108.800 0.200 0.000 2.719 201 G HA2 -0.235 3.726 3.960 0.000 0.000 0.219 201 G HA3 -0.235 3.726 3.960 0.000 0.000 0.219 201 G C 0.508 175.428 174.900 0.033 0.000 1.234 201 G CA 1.166 46.347 45.100 0.135 0.000 0.788 201 G HN 0.733 nan 8.290 nan 0.000 0.619 202 K N -1.886 118.509 120.400 -0.009 0.000 2.213 202 K HA 0.619 4.940 4.320 0.000 0.000 0.254 202 K C 0.670 177.236 176.600 -0.057 0.000 1.062 202 K CA -0.795 55.429 56.287 -0.103 0.000 0.884 202 K CB 1.677 34.031 32.500 -0.244 0.000 1.437 202 K HN 0.032 nan 8.250 nan 0.000 0.464 203 K N -0.167 120.146 120.400 -0.144 0.000 2.190 203 K HA 0.130 4.451 4.320 0.000 0.000 0.202 203 K C -0.547 175.787 176.600 -0.445 0.000 1.045 203 K CA 0.116 56.211 56.287 -0.319 0.000 0.976 203 K CB 0.267 32.450 32.500 -0.528 0.000 0.849 203 K HN 0.478 nan 8.250 nan 0.000 0.468 204 W N 1.003 122.238 121.300 -0.109 0.000 2.308 204 W HA 0.311 4.971 4.660 0.000 0.000 0.311 204 W C -0.756 175.622 176.519 -0.235 0.000 1.088 204 W CA -0.851 56.401 57.345 -0.155 0.000 1.309 204 W CB 0.450 29.847 29.460 -0.104 0.000 1.229 204 W HN -0.014 nan 8.180 nan 0.000 0.427 205 Y N 4.464 124.592 120.300 -0.285 0.000 2.453 205 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 205 Y C -1.624 174.263 175.900 -0.022 0.000 1.186 205 Y CA -2.649 55.300 58.100 -0.252 0.000 1.200 205 Y CB 1.457 39.628 38.460 -0.481 0.000 1.247 205 Y HN 0.115 nan 8.280 nan 0.000 0.482 206 P HA 0.039 nan 4.420 nan 0.000 0.288 206 P C -1.413 176.189 177.300 0.503 0.000 1.267 206 P CA -0.341 62.971 63.100 0.352 0.000 0.815 206 P CB 1.000 32.833 31.700 0.222 0.000 0.989 207 Y N 4.184 124.675 120.300 0.317 0.000 2.465 207 Y HA 0.184 4.734 4.550 0.000 0.000 0.331 207 Y C -0.092 175.882 175.900 0.123 0.000 1.102 207 Y CA 0.544 58.739 58.100 0.159 0.000 1.358 207 Y CB 0.353 38.858 38.460 0.075 0.000 1.213 207 Y HN 0.163 nan 8.280 nan 0.000 0.525 208 K N 4.044 124.398 120.400 -0.076 0.000 2.328 208 K HA 0.298 4.618 4.320 0.000 0.000 0.246 208 K C -0.533 175.921 176.600 -0.243 0.000 0.955 208 K CA -0.832 55.457 56.287 0.003 0.000 0.817 208 K CB 1.815 34.361 32.500 0.077 0.000 1.208 208 K HN 0.714 nan 8.250 nan 0.000 0.432 209 T N -1.150 113.273 114.554 -0.219 0.000 2.882 209 T HA 0.359 4.709 4.350 0.000 0.000 0.287 209 T C 1.560 175.841 174.700 -0.698 0.000 0.992 209 T CA 0.358 62.022 62.100 -0.728 0.000 1.076 209 T CB 0.899 69.560 68.868 -0.345 0.000 0.961 209 T HN 0.613 nan 8.240 nan 0.000 0.490 210 S N 3.084 118.104 115.700 -1.134 0.000 2.365 210 S HA -0.052 4.418 4.470 0.000 0.000 0.225 210 S C 2.391 176.898 174.600 -0.155 0.000 1.039 210 S CA 2.218 60.176 58.200 -0.403 0.000 1.033 210 S CB -1.163 61.969 63.200 -0.113 0.000 0.887 210 S HN 1.189 nan 8.310 nan 0.000 0.447 211 A N 0.814 123.537 122.820 -0.162 0.000 1.908 211 A HA -0.140 4.180 4.320 0.000 0.000 0.218 211 A C 1.998 179.580 177.584 -0.003 0.000 1.181 211 A CA 2.354 54.369 52.037 -0.037 0.000 0.627 211 A CB -0.900 18.088 19.000 -0.019 0.000 0.818 211 A HN 0.604 nan 8.150 nan 0.000 0.445 212 D N -2.386 118.001 120.400 -0.022 0.000 2.123 212 D HA -0.152 4.488 4.640 0.000 0.000 0.200 212 D C 1.742 178.082 176.300 0.067 0.000 0.976 212 D CA 1.317 55.328 54.000 0.019 0.000 0.831 212 D CB -0.248 40.562 40.800 0.016 0.000 0.974 212 D HN 0.501 nan 8.370 nan 0.000 0.469 213 Y N 1.081 121.342 120.300 -0.064 0.000 2.145 213 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 213 Y C 2.117 178.006 175.900 -0.019 0.000 1.145 213 Y CA 1.974 60.054 58.100 -0.033 0.000 1.148 213 Y CB -0.851 37.584 38.460 -0.042 0.000 0.981 213 Y HN 0.012 nan 8.280 nan 0.000 0.507 214 A N -0.092 122.916 122.820 0.313 0.000 1.896 214 A HA -0.325 3.995 4.320 0.000 0.000 0.220 214 A C 2.264 179.878 177.584 0.050 0.000 1.206 214 A CA 3.039 55.192 52.037 0.194 0.000 0.647 214 A CB -1.598 17.475 19.000 0.121 0.000 0.828 214 A HN 0.568 nan 8.150 nan 0.000 0.455 215 T N 0.158 114.729 114.554 0.027 0.000 2.684 215 T HA -0.080 4.270 4.350 0.000 0.000 0.267 215 T C 2.222 176.898 174.700 -0.040 0.000 1.036 215 T CA 2.048 64.146 62.100 -0.003 0.000 1.148 215 T CB -0.627 68.243 68.868 0.002 0.000 0.863 215 T HN 0.696 nan 8.240 nan 0.000 0.436 216 A N 0.985 123.759 122.820 -0.076 0.000 1.883 216 A HA -0.083 4.237 4.320 0.000 0.000 0.217 216 A C 2.545 180.036 177.584 -0.156 0.000 1.186 216 A CA 1.608 53.574 52.037 -0.118 0.000 0.624 216 A CB -1.075 17.830 19.000 -0.158 0.000 0.822 216 A HN 0.373 nan 8.150 nan 0.000 0.444 217 V N 0.081 119.851 119.914 -0.240 0.000 2.913 217 V HA -0.135 3.985 4.120 0.000 0.000 0.260 217 V C 2.613 178.658 176.094 -0.081 0.000 1.098 217 V CA 1.492 63.671 62.300 -0.201 0.000 1.121 217 V CB -1.272 30.405 31.823 -0.243 0.000 0.714 217 V HN 0.641 nan 8.190 nan 0.000 0.487 218 G N -0.067 108.701 108.800 -0.054 0.000 2.422 218 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 218 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 218 G C 1.523 176.408 174.900 -0.024 0.000 1.140 218 G CA 1.216 46.302 45.100 -0.022 0.000 0.775 218 G HN 0.422 nan 8.290 nan 0.000 0.545 219 V N 0.160 120.052 119.914 -0.036 0.000 2.256 219 V HA 0.123 4.243 4.120 0.000 0.000 0.240 219 V C 0.659 176.735 176.094 -0.031 0.000 1.036 219 V CA 1.738 64.020 62.300 -0.030 0.000 1.008 219 V CB -0.201 31.602 31.823 -0.034 0.000 0.648 219 V HN 0.411 nan 8.190 nan 0.000 0.453 220 D N -2.841 117.532 120.400 -0.045 0.000 2.886 220 D HA 0.345 4.985 4.640 0.000 0.000 0.216 220 D C 0.415 176.679 176.300 -0.059 0.000 1.256 220 D CA -0.232 53.745 54.000 -0.039 0.000 0.844 220 D CB 2.097 42.880 40.800 -0.028 0.000 1.669 220 D HN -0.130 nan 8.370 nan 0.000 0.513 221 V N 3.034 122.922 119.914 -0.043 0.000 2.255 221 V HA -0.224 3.896 4.120 0.000 0.000 0.247 221 V C 1.980 178.047 176.094 -0.045 0.000 1.051 221 V CA 1.532 63.804 62.300 -0.047 0.000 1.018 221 V CB -0.629 31.191 31.823 -0.004 0.000 0.641 221 V HN 0.709 nan 8.190 nan 0.000 0.445 222 N N 0.185 118.875 118.700 -0.018 0.000 2.493 222 N HA -0.133 4.607 4.740 0.000 0.000 0.191 222 N C 1.528 177.026 175.510 -0.019 0.000 1.041 222 N CA 1.354 54.401 53.050 -0.005 0.000 0.904 222 N CB -0.295 38.193 38.487 0.002 0.000 0.948 222 N HN 0.533 nan 8.380 nan 0.000 0.446 223 I N 0.229 120.767 120.570 -0.053 0.000 3.001 223 I HA -0.104 4.066 4.170 0.000 0.000 0.268 223 I C 2.076 178.146 176.117 -0.078 0.000 1.267 223 I CA 0.133 61.395 61.300 -0.063 0.000 1.472 223 I CB -0.094 37.855 38.000 -0.086 0.000 1.089 223 I HN 0.028 nan 8.210 nan 0.000 0.468 224 A N 0.513 123.276 122.820 -0.095 0.000 1.975 224 A HA -0.079 4.241 4.320 0.000 0.000 0.215 224 A C 2.297 179.945 177.584 0.106 0.000 1.170 224 A CA 1.294 53.289 52.037 -0.069 0.000 0.656 224 A CB -0.707 18.219 19.000 -0.123 0.000 0.821 224 A HN 0.299 nan 8.150 nan 0.000 0.449 225 T N 1.240 115.850 114.554 0.093 0.000 2.760 225 T HA -0.093 4.257 4.350 0.000 0.000 0.269 225 T C -0.520 174.266 174.700 0.144 0.000 1.047 225 T CA 1.756 63.938 62.100 0.136 0.000 1.139 225 T CB -0.818 68.106 68.868 0.093 0.000 0.855 225 T HN 0.565 nan 8.240 nan 0.000 0.471 226 P HA 0.237 nan 4.420 nan 0.000 0.261 226 P C 0.687 178.038 177.300 0.085 0.000 1.268 226 P CA 0.305 63.419 63.100 0.024 0.000 0.833 226 P CB 0.182 31.875 31.700 -0.012 0.000 1.231 227 L N -0.497 120.863 121.223 0.229 0.000 2.537 227 L HA 0.193 4.533 4.340 0.000 0.000 0.224 227 L C 1.061 178.249 176.870 0.529 0.000 1.065 227 L CA 0.458 55.500 54.840 0.335 0.000 0.860 227 L CB -0.067 42.161 42.059 0.282 0.000 1.086 227 L HN -0.141 nan 8.230 nan 0.000 0.482 228 V N -3.618 116.612 119.914 0.527 0.000 2.808 228 V HA 0.469 4.589 4.120 0.000 0.000 0.308 228 V C -1.851 174.360 176.094 0.195 0.000 1.099 228 V CA -1.289 61.192 62.300 0.302 0.000 0.920 228 V CB 2.081 34.051 31.823 0.246 0.000 1.014 228 V HN -0.204 nan 8.190 nan 0.000 0.425 229 P HA 0.079 nan 4.420 nan 0.000 0.215 229 P C 0.498 177.840 177.300 0.070 0.000 1.157 229 P CA 2.451 65.444 63.100 -0.179 0.000 0.868 229 P CB 0.547 32.052 31.700 -0.325 0.000 0.788 230 A N -1.362 121.452 122.820 -0.009 0.000 2.438 230 A HA 0.631 4.951 4.320 0.000 0.000 0.301 230 A C -1.270 176.271 177.584 -0.071 0.000 1.101 230 A CA -0.828 51.139 52.037 -0.116 0.000 0.621 230 A CB 0.764 19.486 19.000 -0.464 0.000 1.350 230 A HN 0.220 nan 8.150 nan 0.000 0.496 231 R N -0.363 120.079 120.500 -0.096 0.000 2.725 231 R HA 0.770 5.110 4.340 0.000 0.000 0.277 231 R C -1.947 174.352 176.300 -0.002 0.000 0.987 231 R CA -0.728 55.352 56.100 -0.033 0.000 0.901 231 R CB 1.520 31.799 30.300 -0.034 0.000 1.207 231 R HN 0.997 nan 8.270 nan 0.000 0.463 232 L N 3.277 124.440 121.223 -0.100 0.000 2.255 232 L HA 0.369 4.709 4.340 0.000 0.000 0.289 232 L C -0.713 176.001 176.870 -0.260 0.000 1.046 232 L CA -0.563 54.107 54.840 -0.283 0.000 0.816 232 L CB 1.526 43.184 42.059 -0.668 0.000 1.197 232 L HN 0.575 nan 8.230 nan 0.000 0.427 233 V N 7.063 126.852 119.914 -0.210 0.000 2.509 233 V HA 0.583 4.703 4.120 0.000 0.000 0.284 233 V C -0.206 175.799 176.094 -0.148 0.000 1.047 233 V CA -0.258 61.958 62.300 -0.139 0.000 0.952 233 V CB 1.237 33.013 31.823 -0.078 0.000 0.988 233 V HN 0.728 nan 8.190 nan 0.000 0.469 234 I N 6.132 126.636 120.570 -0.110 0.000 2.498 234 I HA 0.779 4.949 4.170 0.000 0.000 0.290 234 I C -0.060 176.033 176.117 -0.040 0.000 1.032 234 I CA -0.662 60.583 61.300 -0.091 0.000 1.073 234 I CB 1.939 39.870 38.000 -0.115 0.000 1.251 234 I HN 0.820 nan 8.210 nan 0.000 0.426 235 A N 7.227 130.052 122.820 0.008 0.000 2.371 235 A HA 0.937 5.258 4.320 0.000 0.000 0.311 235 A C -1.214 176.417 177.584 0.078 0.000 1.068 235 A CA -0.448 51.611 52.037 0.036 0.000 0.744 235 A CB 1.295 20.313 19.000 0.030 0.000 1.239 235 A HN 0.673 nan 8.150 nan 0.000 0.435 236 L N 3.174 124.423 121.223 0.043 0.000 2.439 236 L HA 0.735 5.075 4.340 0.000 0.000 0.270 236 L C -0.390 176.505 176.870 0.041 0.000 0.972 236 L CA -0.293 54.567 54.840 0.033 0.000 0.836 236 L CB 1.664 43.711 42.059 -0.020 0.000 1.255 236 L HN 0.910 nan 8.230 nan 0.000 0.404 237 L N -1.207 120.055 121.223 0.066 0.000 2.598 237 L HA 0.720 5.060 4.340 0.000 0.000 0.246 237 L C -1.038 175.866 176.870 0.055 0.000 1.124 237 L CA -0.909 53.961 54.840 0.050 0.000 1.019 237 L CB 1.330 43.413 42.059 0.039 0.000 1.583 237 L HN 0.373 nan 8.230 nan 0.000 0.386 238 D N 0.158 120.588 120.400 0.048 0.000 2.800 238 D HA -0.119 4.521 4.640 0.000 0.000 0.232 238 D C 0.328 176.658 176.300 0.050 0.000 1.137 238 D CA 1.318 55.349 54.000 0.051 0.000 0.718 238 D CB -1.344 39.496 40.800 0.067 0.000 1.084 238 D HN 1.043 nan 8.370 nan 0.000 0.432 239 G N -0.697 108.127 108.800 0.040 0.000 2.572 239 G HA2 0.363 4.323 3.960 0.000 0.000 0.261 239 G HA3 0.363 4.323 3.960 0.000 0.000 0.261 239 G C 1.142 176.064 174.900 0.037 0.000 1.197 239 G CA 0.149 45.274 45.100 0.040 0.000 0.870 239 G HN 0.096 nan 8.290 nan 0.000 0.548 240 S N -0.532 115.190 115.700 0.036 0.000 2.377 240 S HA 0.069 4.539 4.470 0.000 0.000 0.223 240 S C 1.347 175.960 174.600 0.021 0.000 1.030 240 S CA 0.941 59.158 58.200 0.028 0.000 0.970 240 S CB 0.001 63.216 63.200 0.025 0.000 0.830 240 S HN 0.643 nan 8.310 nan 0.000 0.473 241 S N 0.809 116.522 115.700 0.020 0.000 2.600 241 S HA 0.415 4.885 4.470 0.000 0.000 0.300 241 S C 0.322 174.932 174.600 0.016 0.000 1.087 241 S CA -0.580 57.629 58.200 0.016 0.000 0.965 241 S CB 1.625 64.834 63.200 0.014 0.000 1.089 241 S HN 0.260 nan 8.310 nan 0.000 0.496 242 S N 1.603 117.310 115.700 0.012 0.000 2.768 242 S HA 0.304 4.774 4.470 0.000 0.000 0.246 242 S C 0.138 174.744 174.600 0.011 0.000 1.006 242 S CA -0.216 57.990 58.200 0.011 0.000 1.075 242 S CB -0.515 62.691 63.200 0.009 0.000 0.786 242 S HN 0.719 nan 8.310 nan 0.000 0.468 243 T N 1.178 115.739 114.554 0.012 0.000 3.566 243 T HA 0.536 4.886 4.350 0.000 0.000 0.330 243 T C -0.124 174.585 174.700 0.014 0.000 0.877 243 T CA 0.114 62.221 62.100 0.012 0.000 1.030 243 T CB 0.320 69.194 68.868 0.010 0.000 1.033 243 T HN 1.138 nan 8.240 nan 0.000 0.463 244 A N 3.103 125.932 122.820 0.015 0.000 2.340 244 A HA 0.171 4.491 4.320 0.000 0.000 0.289 244 A C 0.065 177.662 177.584 0.022 0.000 1.330 244 A CA 0.910 52.957 52.037 0.018 0.000 1.433 244 A CB -0.522 18.487 19.000 0.016 0.000 0.859 244 A HN 1.473 nan 8.150 nan 0.000 0.363 245 V N 2.110 122.041 119.914 0.028 0.000 2.612 245 V HA 0.610 4.730 4.120 0.000 0.000 0.301 245 V C 0.549 176.670 176.094 0.044 0.000 1.059 245 V CA -0.496 61.824 62.300 0.034 0.000 0.886 245 V CB 1.217 33.063 31.823 0.038 0.000 1.007 245 V HN 2.016 nan 8.190 nan 0.000 0.426 246 A N 3.173 126.018 122.820 0.041 0.000 2.540 246 A HA 0.524 4.844 4.320 0.000 0.000 0.264 246 A C 1.207 178.835 177.584 0.074 0.000 1.080 246 A CA 0.859 52.925 52.037 0.049 0.000 0.776 246 A CB 0.165 19.187 19.000 0.037 0.000 1.011 246 A HN 1.568 nan 8.150 nan 0.000 0.514 247 A N 2.758 125.641 122.820 0.104 0.000 1.970 247 A HA 0.647 4.967 4.320 0.000 0.000 0.204 247 A C 1.202 178.917 177.584 0.218 0.000 1.325 247 A CA 1.328 53.466 52.037 0.168 0.000 0.767 247 A CB -0.028 19.077 19.000 0.176 0.000 0.949 247 A HN 2.089 nan 8.150 nan 0.000 0.481 248 G N -1.225 107.697 108.800 0.204 0.000 2.428 248 G HA2 0.534 4.494 3.960 0.000 0.000 0.305 248 G HA3 0.534 4.494 3.960 0.000 0.000 0.305 248 G C -1.547 173.364 174.900 0.020 0.000 1.260 248 G CA -0.786 44.331 45.100 0.030 0.000 0.853 248 G HN 0.382 nan 8.290 nan 0.000 0.480 249 R N -1.275 119.134 120.500 -0.152 0.000 2.799 249 R HA 0.690 5.030 4.340 0.000 0.000 0.270 249 R C -1.162 175.075 176.300 -0.105 0.000 1.010 249 R CA -0.824 55.188 56.100 -0.147 0.000 0.916 249 R CB 2.412 32.499 30.300 -0.356 0.000 1.228 249 R HN 0.386 nan 8.270 nan 0.000 0.469 250 I N 2.217 122.724 120.570 -0.106 0.000 2.389 250 I HA 0.370 4.540 4.170 0.000 0.000 0.288 250 I C -1.075 175.014 176.117 -0.045 0.000 0.999 250 I CA -0.752 60.583 61.300 0.058 0.000 1.129 250 I CB 1.062 39.135 38.000 0.122 0.000 1.288 250 I HN 0.415 nan 8.210 nan 0.000 0.444 251 Y N 4.486 124.812 120.300 0.042 0.000 2.487 251 Y HA 0.462 5.013 4.550 0.000 0.000 0.337 251 Y C 0.157 176.039 175.900 -0.031 0.000 1.076 251 Y CA -0.737 57.359 58.100 -0.006 0.000 1.115 251 Y CB 1.675 40.093 38.460 -0.070 0.000 1.235 251 Y HN 0.471 nan 8.280 nan 0.000 0.468 252 C N 1.604 120.940 119.300 0.060 0.000 2.382 252 C HA 0.746 5.206 4.460 0.000 0.000 0.327 252 C C -0.431 174.380 174.990 -0.299 0.000 1.250 252 C CA -0.182 58.729 59.018 -0.179 0.000 1.707 252 C CB -0.192 27.441 27.740 -0.179 0.000 2.272 252 C HN 0.862 nan 8.230 nan 0.000 0.506 253 T N 6.098 120.431 114.554 -0.369 0.000 2.912 253 T HA 0.495 4.845 4.350 0.000 0.000 0.326 253 T C -1.006 173.474 174.700 -0.367 0.000 1.080 253 T CA -0.077 61.762 62.100 -0.434 0.000 1.000 253 T CB 0.136 68.834 68.868 -0.283 0.000 1.008 253 T HN 0.680 nan 8.240 nan 0.000 0.473 254 Y N -0.299 119.928 120.300 -0.122 0.000 2.630 254 Y HA 0.888 5.438 4.550 0.000 0.000 0.337 254 Y C -0.206 175.737 175.900 0.073 0.000 1.051 254 Y CA -1.694 56.365 58.100 -0.068 0.000 1.121 254 Y CB 0.982 39.432 38.460 -0.016 0.000 1.299 254 Y HN 0.265 nan 8.280 nan 0.000 0.498 255 T N 3.459 118.252 114.554 0.397 0.000 3.066 255 T HA 0.443 4.794 4.350 0.000 0.000 0.318 255 T C -1.292 173.626 174.700 0.364 0.000 0.979 255 T CA -0.378 61.908 62.100 0.310 0.000 1.025 255 T CB 0.366 69.329 68.868 0.158 0.000 1.002 255 T HN 0.815 nan 8.240 nan 0.000 0.453 256 I N 2.456 123.229 120.570 0.338 0.000 2.603 256 I HA 0.515 4.685 4.170 0.000 0.000 0.300 256 I C -0.997 175.168 176.117 0.079 0.000 1.017 256 I CA -0.902 60.531 61.300 0.222 0.000 1.098 256 I CB 1.972 40.043 38.000 0.118 0.000 1.279 256 I HN 0.484 nan 8.210 nan 0.000 0.437 257 Q N 7.654 127.485 119.800 0.051 0.000 2.325 257 Q HA 0.521 4.861 4.340 0.000 0.000 0.262 257 Q C -1.371 174.697 176.000 0.114 0.000 0.968 257 Q CA -0.551 55.299 55.803 0.079 0.000 0.877 257 Q CB 2.238 31.063 28.738 0.144 0.000 1.253 257 Q HN 0.586 nan 8.270 nan 0.000 0.448 258 M N 4.305 123.831 119.600 -0.123 0.000 2.364 258 M HA 0.629 5.109 4.480 0.000 0.000 0.334 258 M C -0.382 175.793 176.300 -0.208 0.000 1.107 258 M CA -0.701 54.427 55.300 -0.286 0.000 0.988 258 M CB 1.458 33.415 32.600 -1.072 0.000 1.673 258 M HN 0.572 nan 8.290 nan 0.000 0.441 259 I N -1.751 118.871 120.570 0.086 0.000 3.174 259 I HA 0.597 4.767 4.170 0.000 0.000 0.313 259 I C -1.090 175.183 176.117 0.260 0.000 1.155 259 I CA -0.978 60.402 61.300 0.133 0.000 0.977 259 I CB 2.171 40.022 38.000 -0.249 0.000 1.248 259 I HN 0.855 nan 8.210 nan 0.000 0.453 260 E N 0.149 120.439 120.200 0.151 0.000 2.560 260 E HA -0.142 4.208 4.350 0.000 0.000 0.158 260 E C -2.418 174.216 176.600 0.057 0.000 1.709 260 E CA -0.306 56.130 56.400 0.060 0.000 0.653 260 E CB -1.521 28.173 29.700 -0.010 0.000 1.090 260 E HN 0.502 nan 8.360 nan 0.000 0.355 261 P HA 0.025 nan 4.420 nan 0.000 0.271 261 P C -0.039 177.130 177.300 -0.217 0.000 1.233 261 P CA 0.138 63.031 63.100 -0.345 0.000 0.795 261 P CB 0.834 32.263 31.700 -0.452 0.000 0.936 262 T N -1.543 112.846 114.554 -0.275 0.000 2.831 262 T HA 0.545 4.895 4.350 0.000 0.000 0.333 262 T C -1.620 172.951 174.700 -0.215 0.000 1.684 262 T CA -0.573 61.415 62.100 -0.187 0.000 1.049 262 T CB 0.104 68.895 68.868 -0.127 0.000 1.518 262 T HN 0.368 nan 8.240 nan 0.000 0.491 263 A N 2.278 125.002 122.820 -0.160 0.000 2.520 263 A HA 0.468 4.788 4.320 0.000 0.000 0.245 263 A C 1.771 179.261 177.584 -0.156 0.000 1.072 263 A CA 0.648 52.594 52.037 -0.152 0.000 0.761 263 A CB -0.162 18.774 19.000 -0.106 0.000 1.004 263 A HN 1.625 nan 8.150 nan 0.000 0.499 264 S N 3.056 118.653 115.700 -0.173 0.000 2.380 264 S HA -0.228 4.242 4.470 0.000 0.000 0.229 264 S C 1.864 176.392 174.600 -0.120 0.000 1.043 264 S CA 1.553 59.649 58.200 -0.173 0.000 1.038 264 S CB -0.751 62.357 63.200 -0.152 0.000 0.872 264 S HN 1.560 nan 8.310 nan 0.000 0.456 265 A N 0.959 123.728 122.820 -0.085 0.000 2.178 265 A HA 0.230 4.550 4.320 0.000 0.000 0.218 265 A C 2.141 179.701 177.584 -0.040 0.000 1.157 265 A CA 1.061 53.068 52.037 -0.049 0.000 0.689 265 A CB -0.636 18.340 19.000 -0.041 0.000 0.787 265 A HN 0.593 nan 8.150 nan 0.000 0.465 266 L N -1.078 120.111 121.223 -0.057 0.000 2.463 266 L HA 0.090 4.430 4.340 0.000 0.000 0.219 266 L C 0.664 177.516 176.870 -0.030 0.000 1.088 266 L CA -0.266 54.550 54.840 -0.040 0.000 0.849 266 L CB -0.147 41.883 42.059 -0.048 0.000 1.012 266 L HN 0.262 nan 8.230 nan 0.000 0.468 267 N N 1.574 120.238 118.700 -0.059 0.000 2.468 267 N HA 0.046 4.787 4.740 0.000 0.000 0.265 267 N C -0.822 174.718 175.510 0.049 0.000 1.199 267 N CA 0.517 53.543 53.050 -0.040 0.000 0.928 267 N CB 0.368 38.732 38.487 -0.205 0.000 1.059 267 N HN 0.162 nan 8.380 nan 0.000 0.467 268 N N 0.000 118.759 118.700 0.098 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.115 53.050 0.108 0.000 0.885 268 N CB 0.000 38.522 38.487 0.058 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667