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 1x35_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 0.000 174.945 174.900 0.075 0.000 0.946 73 G CA 0.000 45.134 45.100 0.056 0.000 0.502 74 I N -0.440 120.187 120.570 0.095 0.000 5.604 74 I HA 0.632 4.802 4.170 -0.000 0.000 0.236 74 I C 0.518 176.723 176.117 0.148 0.000 0.847 74 I CA -0.431 60.941 61.300 0.120 0.000 2.148 74 I CB 1.079 39.156 38.000 0.128 0.000 1.448 74 I HN -0.015 nan 8.210 nan 0.000 0.484 75 T N 1.249 115.854 114.554 0.084 0.000 3.584 75 T HA 0.156 4.506 4.350 -0.000 0.000 0.386 75 T C -1.235 173.432 174.700 -0.055 0.000 0.910 75 T CA -0.526 61.596 62.100 0.037 0.000 1.017 75 T CB 0.468 69.373 68.868 0.062 0.000 1.334 75 T HN 0.070 nan 8.240 nan 0.000 0.430 76 V N 5.537 125.444 119.914 -0.013 0.000 2.656 76 V HA 0.892 5.012 4.120 -0.000 0.000 0.307 76 V C -0.087 176.004 176.094 -0.005 0.000 1.051 76 V CA -0.883 61.408 62.300 -0.014 0.000 0.893 76 V CB 1.895 33.731 31.823 0.021 0.000 0.999 76 V HN 0.833 nan 8.190 nan 0.000 0.426 77 L N 1.916 123.137 121.223 -0.003 0.000 2.359 77 L HA 0.997 5.337 4.340 -0.000 0.000 0.256 77 L C -0.896 175.957 176.870 -0.028 0.000 1.026 77 L CA -0.416 54.429 54.840 0.008 0.000 0.828 77 L CB 2.882 44.986 42.059 0.075 0.000 1.406 77 L HN 0.558 nan 8.230 nan 0.000 0.413 78 T N 0.062 114.562 114.554 -0.090 0.000 2.921 78 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 78 T C -1.166 173.387 174.700 -0.245 0.000 1.013 78 T CA -0.415 61.579 62.100 -0.176 0.000 0.990 78 T CB 1.189 69.996 68.868 -0.101 0.000 1.023 78 T HN 0.861 nan 8.240 nan 0.000 0.447 79 H N 0.303 118.983 119.070 -0.650 0.000 2.948 79 H HA 0.645 5.201 4.556 -0.000 0.000 0.315 79 H C -1.381 173.679 175.328 -0.448 0.000 1.360 79 H CA -0.870 54.822 56.048 -0.593 0.000 1.125 79 H CB 1.914 31.245 29.762 -0.718 0.000 1.844 79 H HN 0.616 nan 8.280 nan 0.000 0.529 80 S N 0.735 116.189 115.700 -0.410 0.000 2.541 80 S HA 0.329 4.799 4.470 -0.000 0.000 0.280 80 S C -1.502 172.911 174.600 -0.312 0.000 1.112 80 S CA -0.875 57.215 58.200 -0.183 0.000 0.925 80 S CB 2.132 65.276 63.200 -0.093 0.000 1.067 80 S HN 0.605 nan 8.310 nan 0.000 0.479 81 E N -0.307 119.900 120.200 0.011 0.000 2.390 81 E HA 0.632 4.982 4.350 -0.000 0.000 0.280 81 E C -0.783 175.917 176.600 0.166 0.000 0.992 81 E CA -1.286 55.147 56.400 0.055 0.000 0.790 81 E CB 0.621 30.320 29.700 -0.003 0.000 1.248 81 E HN 0.513 nan 8.360 nan 0.000 0.447 82 L N 1.265 122.544 121.223 0.093 0.000 2.584 82 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 82 L C 1.144 177.945 176.870 -0.115 0.000 1.195 82 L CA 0.802 55.493 54.840 -0.248 0.000 0.920 82 L CB 0.292 42.170 42.059 -0.302 0.000 1.173 82 L HN 0.774 nan 8.230 nan 0.000 0.489 83 S N 1.183 116.817 115.700 -0.111 0.000 2.483 83 S HA 0.664 5.134 4.470 -0.000 0.000 0.221 83 S C 0.619 175.188 174.600 -0.052 0.000 1.030 83 S CA 0.860 59.048 58.200 -0.020 0.000 0.925 83 S CB -0.035 63.223 63.200 0.096 0.000 0.795 83 S HN 2.456 nan 8.310 nan 0.000 0.511 84 A N 0.548 123.306 122.820 -0.103 0.000 2.585 84 A HA 0.518 4.838 4.320 -0.000 0.000 0.299 84 A C -1.499 176.027 177.584 -0.097 0.000 1.047 84 A CA -0.740 51.246 52.037 -0.086 0.000 0.723 84 A CB 0.654 19.611 19.000 -0.072 0.000 1.275 84 A HN 0.311 nan 8.150 nan 0.000 0.408 85 E N 1.576 121.733 120.200 -0.071 0.000 2.249 85 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 85 E C -0.446 176.141 176.600 -0.021 0.000 1.016 85 E CA -0.539 55.834 56.400 -0.046 0.000 0.830 85 E CB 1.145 30.824 29.700 -0.035 0.000 1.081 85 E HN 0.482 nan 8.360 nan 0.000 0.395 86 I N 1.703 122.282 120.570 0.015 0.000 2.498 86 I HA 0.509 4.679 4.170 -0.000 0.000 0.301 86 I C 0.579 176.706 176.117 0.016 0.000 0.984 86 I CA -0.506 60.795 61.300 0.001 0.000 1.204 86 I CB 1.355 39.346 38.000 -0.015 0.000 1.362 86 I HN 0.544 nan 8.210 nan 0.000 0.471 87 G N 3.581 112.376 108.800 -0.009 0.000 2.701 87 G HA2 0.557 4.517 3.960 -0.000 0.000 0.300 87 G HA3 0.557 4.517 3.960 -0.000 0.000 0.300 87 G C -1.720 173.175 174.900 -0.007 0.000 1.410 87 G CA -0.410 44.692 45.100 0.004 0.000 1.014 87 G HN 0.403 nan 8.290 nan 0.000 0.509 88 V N 1.175 121.093 119.914 0.008 0.000 2.732 88 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 88 V C 0.501 176.602 176.094 0.012 0.000 1.053 88 V CA 0.362 62.666 62.300 0.007 0.000 0.957 88 V CB 2.139 33.975 31.823 0.022 0.000 1.018 88 V HN 1.300 nan 8.190 nan 0.000 0.452 89 T N 0.631 115.191 114.554 0.011 0.000 2.669 89 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 89 T C 0.608 175.317 174.700 0.015 0.000 1.019 89 T CA 0.299 62.406 62.100 0.011 0.000 1.039 89 T CB 1.017 69.888 68.868 0.005 0.000 1.374 89 T HN 0.596 nan 8.240 nan 0.000 0.523 90 D N -0.509 119.898 120.400 0.012 0.000 2.323 90 D HA 0.372 5.012 4.640 -0.000 0.000 0.209 90 D C 1.006 177.312 176.300 0.011 0.000 0.973 90 D CA 0.803 54.811 54.000 0.013 0.000 0.874 90 D CB 0.056 40.862 40.800 0.009 0.000 0.930 90 D HN 0.656 nan 8.370 nan 0.000 0.521 91 S N -1.542 114.163 115.700 0.008 0.000 2.634 91 S HA 0.607 5.077 4.470 -0.000 0.000 0.296 91 S C -0.491 174.111 174.600 0.004 0.000 1.104 91 S CA -0.623 57.580 58.200 0.004 0.000 0.920 91 S CB 1.094 64.294 63.200 0.000 0.000 1.111 91 S HN 0.318 nan 8.310 nan 0.000 0.493 92 I N 2.561 123.131 120.570 -0.000 0.000 2.710 92 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 92 I C -0.665 175.448 176.117 -0.006 0.000 1.181 92 I CA -0.062 61.237 61.300 -0.002 0.000 1.430 92 I CB 0.663 38.655 38.000 -0.014 0.000 1.367 92 I HN 0.236 nan 8.210 nan 0.000 0.577 93 V N 7.183 127.093 119.914 -0.006 0.000 2.357 93 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 93 V C -0.114 175.967 176.094 -0.022 0.000 1.015 93 V CA -0.665 61.626 62.300 -0.015 0.000 0.827 93 V CB 1.281 33.094 31.823 -0.017 0.000 1.018 93 V HN 0.413 nan 8.190 nan 0.000 0.432 94 V N 4.255 124.154 119.914 -0.025 0.000 2.383 94 V HA 0.663 4.783 4.120 -0.000 0.000 0.275 94 V C 0.515 176.585 176.094 -0.039 0.000 1.036 94 V CA -0.062 62.219 62.300 -0.032 0.000 0.889 94 V CB 1.296 33.101 31.823 -0.029 0.000 0.985 94 V HN 0.980 nan 8.190 nan 0.000 0.459 95 S N 3.250 118.918 115.700 -0.054 0.000 2.634 95 S HA 0.949 5.418 4.470 -0.000 0.000 0.296 95 S C -0.424 174.126 174.600 -0.082 0.000 1.104 95 S CA -0.570 57.592 58.200 -0.063 0.000 0.920 95 S CB 2.241 65.398 63.200 -0.071 0.000 1.111 95 S HN 1.048 nan 8.310 nan 0.000 0.493 96 S N -0.239 115.410 115.700 -0.086 0.000 2.541 96 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 96 S C -1.726 172.800 174.600 -0.123 0.000 1.133 96 S CA -0.917 57.219 58.200 -0.106 0.000 0.876 96 S CB 1.644 64.798 63.200 -0.077 0.000 1.105 96 S HN 0.772 nan 8.310 nan 0.000 0.470 97 E N 1.752 121.854 120.200 -0.163 0.000 2.234 97 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 97 E C -0.765 175.742 176.600 -0.155 0.000 0.877 97 E CA -0.735 55.564 56.400 -0.167 0.000 0.758 97 E CB 2.143 31.706 29.700 -0.228 0.000 1.170 97 E HN 0.573 nan 8.360 nan 0.000 0.415 98 L N 1.539 122.673 121.223 -0.148 0.000 2.439 98 L HA 0.120 4.460 4.340 -0.000 0.000 0.269 98 L C 0.767 177.604 176.870 -0.056 0.000 1.179 98 L CA -0.422 54.329 54.840 -0.149 0.000 0.828 98 L CB 0.558 42.454 42.059 -0.271 0.000 1.106 98 L HN 0.387 nan 8.230 nan 0.000 0.467 99 V N 2.761 122.665 119.914 -0.016 0.000 3.140 99 V HA 0.093 4.213 4.120 -0.000 0.000 0.379 99 V C 0.407 176.680 176.094 0.298 0.000 1.296 99 V CA -0.027 62.321 62.300 0.079 0.000 1.351 99 V CB -0.822 30.966 31.823 -0.057 0.000 1.311 99 V HN 0.707 nan 8.190 nan 0.000 0.508 100 M N -1.422 118.295 119.600 0.194 0.000 2.478 100 M HA 0.582 5.062 4.480 -0.000 0.000 0.327 100 M C -2.102 174.246 176.300 0.081 0.000 1.187 100 M CA -1.725 53.688 55.300 0.190 0.000 1.022 100 M CB 1.609 34.181 32.600 -0.046 0.000 1.629 100 M HN -0.188 nan 8.290 nan 0.000 0.461 101 P HA -0.241 nan 4.420 nan 0.000 0.216 101 P C 1.205 178.374 177.300 -0.218 0.000 1.167 101 P CA 1.787 64.710 63.100 -0.295 0.000 0.914 101 P CB -0.366 30.890 31.700 -0.739 0.000 0.793 102 Y N 0.772 120.746 120.300 -0.543 0.000 2.139 102 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 102 Y C 1.989 177.798 175.900 -0.151 0.000 1.179 102 Y CA 2.465 60.374 58.100 -0.319 0.000 1.161 102 Y CB -1.357 36.902 38.460 -0.335 0.000 0.970 102 Y HN 0.053 nan 8.280 nan 0.000 0.511 103 T N -3.440 111.208 114.554 0.156 0.000 3.107 103 T HA 0.086 4.436 4.350 -0.000 0.000 0.249 103 T C 1.762 176.487 174.700 0.040 0.000 1.096 103 T CA 0.663 62.824 62.100 0.102 0.000 1.012 103 T CB -0.522 68.342 68.868 -0.006 0.000 0.977 103 T HN 0.127 nan 8.240 nan 0.000 0.527 104 V N 1.186 121.111 119.914 0.018 0.000 2.255 104 V HA 0.377 4.497 4.120 -0.000 0.000 0.243 104 V C 1.552 177.633 176.094 -0.021 0.000 1.038 104 V CA 1.517 63.815 62.300 -0.003 0.000 1.008 104 V CB -0.803 30.931 31.823 -0.149 0.000 0.645 104 V HN 0.812 nan 8.190 nan 0.000 0.449 105 G N -2.317 106.460 108.800 -0.038 0.000 2.576 105 G HA2 0.403 4.363 3.960 -0.000 0.000 0.290 105 G HA3 0.403 4.363 3.960 -0.000 0.000 0.290 105 G C 0.153 175.074 174.900 0.036 0.000 1.442 105 G CA 0.369 45.474 45.100 0.008 0.000 0.792 105 G HN -0.032 nan 8.290 nan 0.000 0.491 106 T N 0.020 114.610 114.554 0.061 0.000 2.505 106 T HA -0.252 4.098 4.350 -0.000 0.000 0.259 106 T C 1.785 176.559 174.700 0.123 0.000 1.158 106 T CA 2.432 64.569 62.100 0.063 0.000 1.190 106 T CB -0.505 68.421 68.868 0.097 0.000 0.864 106 T HN 0.538 nan 8.240 nan 0.000 0.413 107 W N 2.065 123.395 121.300 0.051 0.000 2.274 107 W HA -0.278 4.382 4.660 -0.000 0.000 0.333 107 W C 2.827 179.433 176.519 0.145 0.000 1.290 107 W CA 2.917 60.333 57.345 0.117 0.000 1.208 107 W CB -1.143 28.425 29.460 0.181 0.000 1.155 107 W HN 0.230 nan 8.180 nan 0.000 0.462 108 L N 1.022 122.576 121.223 0.553 0.000 2.351 108 L HA -0.122 4.218 4.340 -0.000 0.000 0.220 108 L C 2.201 179.135 176.870 0.106 0.000 1.127 108 L CA 2.656 57.724 54.840 0.380 0.000 0.786 108 L CB -1.762 40.542 42.059 0.408 0.000 0.914 108 L HN 0.409 nan 8.230 nan 0.000 0.443 109 R N -0.165 120.353 120.500 0.030 0.000 2.052 109 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 109 R C 2.517 178.827 176.300 0.017 0.000 1.145 109 R CA 1.326 57.411 56.100 -0.025 0.000 0.952 109 R CB -0.685 29.489 30.300 -0.209 0.000 0.847 109 R HN 0.492 nan 8.270 nan 0.000 0.431 110 G N 0.352 109.100 108.800 -0.087 0.000 2.586 110 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 110 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 110 G C 1.100 175.919 174.900 -0.135 0.000 1.128 110 G CA 0.817 45.846 45.100 -0.119 0.000 0.774 110 G HN 0.324 nan 8.290 nan 0.000 0.543 111 V N 0.180 120.010 119.914 -0.139 0.000 2.695 111 V HA 0.448 4.568 4.120 -0.000 0.000 0.230 111 V C 2.873 179.088 176.094 0.201 0.000 1.110 111 V CA 1.513 63.772 62.300 -0.069 0.000 1.159 111 V CB -0.296 31.322 31.823 -0.342 0.000 0.875 111 V HN 0.283 nan 8.190 nan 0.000 0.502 112 A N 0.379 123.318 122.820 0.198 0.000 2.159 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.222 112 A C 2.222 180.018 177.584 0.353 0.000 1.163 112 A CA 2.397 54.622 52.037 0.313 0.000 0.664 112 A CB -1.084 18.037 19.000 0.202 0.000 0.803 112 A HN 1.154 nan 8.150 nan 0.000 0.470 113 A N -0.154 122.687 122.820 0.035 0.000 2.121 113 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 113 A C 1.542 178.944 177.584 -0.303 0.000 1.154 113 A CA 1.085 52.695 52.037 -0.712 0.000 0.679 113 A CB -0.586 18.084 19.000 -0.550 0.000 0.795 113 A HN 0.739 nan 8.150 nan 0.000 0.458 114 N N -1.064 117.623 118.700 -0.022 0.000 2.370 114 N HA 0.024 4.764 4.740 -0.000 0.000 0.198 114 N C -0.954 174.348 175.510 -0.346 0.000 1.156 114 N CA 0.042 52.955 53.050 -0.229 0.000 0.839 114 N CB 0.191 38.437 38.487 -0.402 0.000 0.989 114 N HN 0.562 nan 8.380 nan 0.000 0.468 115 W N -0.124 121.130 121.300 -0.078 0.000 2.957 115 W HA 0.276 4.936 4.660 -0.000 0.000 0.336 115 W C 0.885 177.416 176.519 0.021 0.000 1.087 115 W CA -0.730 56.613 57.345 -0.004 0.000 1.235 115 W CB 1.265 30.763 29.460 0.063 0.000 1.399 115 W HN 0.001 nan 8.180 nan 0.000 0.480 116 S N 2.830 118.655 115.700 0.207 0.000 2.359 116 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 116 S C 0.917 175.691 174.600 0.290 0.000 1.035 116 S CA 1.354 59.658 58.200 0.174 0.000 1.018 116 S CB 0.168 63.425 63.200 0.095 0.000 0.876 116 S HN 0.420 nan 8.310 nan 0.000 0.448 117 K N -1.323 119.267 120.400 0.317 0.000 2.307 117 K HA 0.670 4.990 4.320 -0.000 0.000 0.239 117 K C -1.281 175.660 176.600 0.569 0.000 1.083 117 K CA -0.821 55.710 56.287 0.407 0.000 0.913 117 K CB 1.680 34.316 32.500 0.226 0.000 1.322 117 K HN 0.501 nan 8.250 nan 0.000 0.514 118 Y N -3.144 117.369 120.300 0.354 0.000 2.717 118 Y HA 0.456 5.006 4.550 -0.000 0.000 0.345 118 Y C -1.529 174.450 175.900 0.132 0.000 1.187 118 Y CA -1.128 57.122 58.100 0.251 0.000 1.128 118 Y CB 1.052 39.477 38.460 -0.058 0.000 1.360 118 Y HN 0.396 nan 8.280 nan 0.000 0.467 119 S N 1.762 117.263 115.700 -0.332 0.000 2.614 119 S HA 0.499 4.969 4.470 -0.000 0.000 0.288 119 S C -1.537 172.868 174.600 -0.325 0.000 1.137 119 S CA -0.566 57.202 58.200 -0.720 0.000 0.992 119 S CB 0.485 62.791 63.200 -1.489 0.000 1.026 119 S HN 0.692 nan 8.310 nan 0.000 0.486 120 W N 4.229 125.470 121.300 -0.099 0.000 2.170 120 W HA 0.247 4.907 4.660 -0.000 0.000 0.342 120 W C 0.906 177.385 176.519 -0.066 0.000 1.294 120 W CA -0.397 56.958 57.345 0.017 0.000 1.246 120 W CB 0.559 30.048 29.460 0.048 0.000 1.156 120 W HN 0.598 nan 8.180 nan 0.000 0.572 121 L N 2.077 123.509 121.223 0.349 0.000 2.854 121 L HA 0.252 4.592 4.340 -0.000 0.000 0.249 121 L C 0.139 177.071 176.870 0.103 0.000 1.091 121 L CA 0.741 55.667 54.840 0.143 0.000 0.935 121 L CB 0.364 42.483 42.059 0.100 0.000 1.367 121 L HN 0.304 nan 8.230 nan 0.000 0.524 122 S N -0.394 115.376 115.700 0.117 0.000 2.325 122 S HA 0.448 4.918 4.470 -0.000 0.000 0.228 122 S C -1.460 173.088 174.600 -0.087 0.000 0.942 122 S CA -0.471 57.733 58.200 0.006 0.000 1.070 122 S CB 0.312 63.522 63.200 0.016 0.000 1.232 122 S HN -0.183 nan 8.310 nan 0.000 0.405 123 V N 5.453 125.213 119.914 -0.257 0.000 2.394 123 V HA 0.678 4.798 4.120 -0.000 0.000 0.282 123 V C 0.332 176.198 176.094 -0.381 0.000 1.031 123 V CA -0.617 61.389 62.300 -0.490 0.000 0.881 123 V CB 1.420 32.740 31.823 -0.839 0.000 0.982 123 V HN 0.741 nan 8.190 nan 0.000 0.451 124 R N 3.981 124.224 120.500 -0.428 0.000 2.518 124 R HA 0.418 4.758 4.340 -0.000 0.000 0.296 124 R C -2.013 174.058 176.300 -0.381 0.000 1.080 124 R CA -0.586 55.312 56.100 -0.338 0.000 0.922 124 R CB 1.122 31.239 30.300 -0.305 0.000 1.184 124 R HN 0.612 nan 8.270 nan 0.000 0.445 125 Y N 2.464 122.725 120.300 -0.065 0.000 2.350 125 Y HA 0.301 4.851 4.550 -0.000 0.000 0.340 125 Y C 0.094 175.955 175.900 -0.065 0.000 1.006 125 Y CA -0.023 58.050 58.100 -0.045 0.000 1.166 125 Y CB 2.143 40.581 38.460 -0.037 0.000 1.168 125 Y HN 0.411 nan 8.280 nan 0.000 0.502 126 T N 3.803 118.436 114.554 0.130 0.000 2.824 126 T HA 0.248 4.598 4.350 -0.000 0.000 0.282 126 T C -1.368 173.469 174.700 0.229 0.000 0.993 126 T CA -0.719 61.443 62.100 0.102 0.000 0.967 126 T CB 0.873 69.769 68.868 0.046 0.000 0.960 126 T HN 0.377 nan 8.240 nan 0.000 0.441 127 Y N 3.209 123.538 120.300 0.049 0.000 2.352 127 Y HA 0.702 5.252 4.550 -0.000 0.000 0.326 127 Y C -0.867 175.083 175.900 0.084 0.000 1.166 127 Y CA -1.789 56.344 58.100 0.054 0.000 1.182 127 Y CB 0.668 39.109 38.460 -0.031 0.000 1.216 127 Y HN 0.585 nan 8.280 nan 0.000 0.474 128 I N 8.632 128.793 120.570 -0.682 0.000 2.563 128 I HA 0.243 4.413 4.170 -0.000 0.000 0.281 128 I C -2.411 173.312 176.117 -0.658 0.000 1.110 128 I CA -2.089 58.892 61.300 -0.532 0.000 1.073 128 I CB 1.971 39.919 38.000 -0.088 0.000 1.215 128 I HN 0.490 nan 8.210 nan 0.000 0.460 129 P HA -0.024 nan 4.420 nan 0.000 0.271 129 P C 0.086 177.340 177.300 -0.077 0.000 1.212 129 P CA 0.262 63.190 63.100 -0.288 0.000 0.788 129 P CB 0.955 32.593 31.700 -0.102 0.000 0.865 130 S N -1.500 114.218 115.700 0.031 0.000 2.904 130 S HA 0.146 4.616 4.470 -0.000 0.000 0.260 130 S C 0.556 175.194 174.600 0.065 0.000 1.000 130 S CA -0.361 57.866 58.200 0.046 0.000 1.274 130 S CB -0.507 62.724 63.200 0.051 0.000 1.196 130 S HN 0.718 nan 8.310 nan 0.000 0.678 131 C N 1.211 120.569 119.300 0.097 0.000 2.547 131 C HA 0.906 5.366 4.460 -0.000 0.000 0.411 131 C C -2.780 172.258 174.990 0.081 0.000 1.424 131 C CA -2.235 56.837 59.018 0.091 0.000 1.848 131 C CB -0.387 27.424 27.740 0.118 0.000 2.062 131 C HN 0.134 nan 8.230 nan 0.000 0.504 132 P HA 0.455 nan 4.420 nan 0.000 0.282 132 P C 0.763 177.958 177.300 -0.174 0.000 1.259 132 P CA 0.164 63.238 63.100 -0.044 0.000 0.826 132 P CB 0.832 32.491 31.700 -0.069 0.000 1.064 133 S N 0.830 116.377 115.700 -0.255 0.000 2.400 133 S HA -0.194 4.276 4.470 -0.000 0.000 0.234 133 S C 1.667 175.667 174.600 -1.000 0.000 1.049 133 S CA 2.182 59.972 58.200 -0.683 0.000 1.039 133 S CB -1.541 61.403 63.200 -0.426 0.000 0.856 133 S HN 0.675 nan 8.310 nan 0.000 0.465 134 S N 1.351 116.743 115.700 -0.514 0.000 3.513 134 S HA 0.506 4.976 4.470 -0.000 0.000 0.209 134 S C 0.331 174.768 174.600 -0.273 0.000 1.446 134 S CA -0.062 57.904 58.200 -0.391 0.000 1.150 134 S CB -0.485 62.579 63.200 -0.227 0.000 1.266 134 S HN 0.247 nan 8.310 nan 0.000 0.502 135 T N 1.673 116.038 114.554 -0.315 0.000 3.542 135 T HA 0.594 4.944 4.350 -0.000 0.000 0.276 135 T C 0.454 175.161 174.700 0.012 0.000 1.412 135 T CA -0.226 61.816 62.100 -0.097 0.000 1.664 135 T CB 0.169 69.030 68.868 -0.012 0.000 0.863 135 T HN 0.804 nan 8.240 nan 0.000 0.661 136 A N 1.042 123.863 122.820 0.002 0.000 2.642 136 A HA 0.469 4.789 4.320 -0.000 0.000 0.228 136 A C 1.070 178.728 177.584 0.123 0.000 1.045 136 A CA 0.907 52.999 52.037 0.092 0.000 0.760 136 A CB -0.544 18.486 19.000 0.052 0.000 0.958 136 A HN 1.738 nan 8.150 nan 0.000 0.505 137 G N 0.050 108.940 108.800 0.150 0.000 2.326 137 G HA2 0.567 4.527 3.960 -0.000 0.000 0.478 137 G HA3 0.567 4.527 3.960 -0.000 0.000 0.478 137 G C -0.597 174.361 174.900 0.096 0.000 1.551 137 G CA 0.104 45.269 45.100 0.109 0.000 0.946 137 G HN 2.218 nan 8.290 nan 0.000 0.671 138 S N 0.261 115.983 115.700 0.038 0.000 2.715 138 S HA 0.901 5.371 4.470 -0.000 0.000 0.307 138 S C -0.319 174.142 174.600 -0.231 0.000 1.119 138 S CA -0.676 57.476 58.200 -0.079 0.000 0.937 138 S CB 2.492 65.682 63.200 -0.016 0.000 1.150 138 S HN 1.816 nan 8.310 nan 0.000 0.521 139 I N 0.445 120.692 120.570 -0.539 0.000 2.769 139 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 139 I C -1.698 173.841 176.117 -0.964 0.000 1.128 139 I CA -0.627 60.317 61.300 -0.593 0.000 1.031 139 I CB 1.882 39.520 38.000 -0.604 0.000 1.235 139 I HN 0.821 nan 8.210 nan 0.000 0.423 140 H N 7.250 126.215 119.070 -0.175 0.000 2.865 140 H HA 0.591 5.147 4.556 -0.000 0.000 0.362 140 H C -1.319 173.917 175.328 -0.153 0.000 1.114 140 H CA -0.782 55.182 56.048 -0.139 0.000 1.208 140 H CB 2.236 32.044 29.762 0.077 0.000 1.727 140 H HN 0.495 nan 8.280 nan 0.000 0.534 141 M N 1.254 120.787 119.600 -0.112 0.000 2.531 141 M HA 0.609 5.089 4.480 -0.000 0.000 0.286 141 M C -0.093 176.103 176.300 -0.173 0.000 1.232 141 M CA -0.684 54.507 55.300 -0.182 0.000 0.877 141 M CB 3.468 35.896 32.600 -0.287 0.000 1.726 141 M HN 0.805 nan 8.290 nan 0.000 0.463 142 G N 0.763 109.391 108.800 -0.287 0.000 2.548 142 G HA2 0.787 4.747 3.960 -0.000 0.000 0.301 142 G HA3 0.787 4.747 3.960 -0.000 0.000 0.301 142 G C -2.296 172.314 174.900 -0.483 0.000 1.349 142 G CA -0.497 44.415 45.100 -0.313 0.000 0.792 142 G HN 0.435 nan 8.290 nan 0.000 0.481 143 F N -0.399 119.539 119.950 -0.020 0.000 2.594 143 F HA 0.793 5.320 4.527 -0.000 0.000 0.335 143 F C 0.466 176.190 175.800 -0.126 0.000 1.058 143 F CA -0.661 57.246 58.000 -0.155 0.000 0.981 143 F CB 2.336 41.181 39.000 -0.259 0.000 1.289 143 F HN 0.313 nan 8.300 nan 0.000 0.490 144 Q N -0.077 119.681 119.800 -0.070 0.000 2.435 144 Q HA 0.322 4.662 4.340 -0.000 0.000 0.282 144 Q C -1.270 174.599 176.000 -0.219 0.000 1.020 144 Q CA -0.501 55.312 55.803 0.017 0.000 0.820 144 Q CB 2.854 31.619 28.738 0.045 0.000 1.436 144 Q HN 0.801 nan 8.270 nan 0.000 0.395 145 Y N -1.093 119.247 120.300 0.068 0.000 2.494 145 Y HA 0.124 4.674 4.550 -0.000 0.000 0.271 145 Y C 0.392 176.326 175.900 0.056 0.000 1.113 145 Y CA -0.434 57.698 58.100 0.053 0.000 1.240 145 Y CB 1.008 39.498 38.460 0.049 0.000 1.268 145 Y HN 0.527 nan 8.280 nan 0.000 0.510 146 D N 1.160 121.691 120.400 0.218 0.000 2.494 146 D HA 0.104 4.744 4.640 -0.000 0.000 0.217 146 D C 1.315 177.677 176.300 0.103 0.000 1.153 146 D CA 0.026 54.108 54.000 0.136 0.000 0.954 146 D CB 0.450 41.313 40.800 0.105 0.000 1.034 146 D HN 0.018 nan 8.370 nan 0.000 0.518 147 M N 2.193 121.851 119.600 0.098 0.000 2.195 147 M HA -0.258 4.222 4.480 -0.000 0.000 0.254 147 M C 1.922 178.260 176.300 0.064 0.000 1.083 147 M CA 1.380 56.731 55.300 0.085 0.000 1.069 147 M CB -1.496 31.171 32.600 0.113 0.000 1.364 147 M HN 0.523 nan 8.290 nan 0.000 0.403 148 A N -0.433 122.420 122.820 0.055 0.000 1.972 148 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 148 A C 0.780 178.386 177.584 0.036 0.000 1.169 148 A CA 0.820 52.880 52.037 0.038 0.000 0.635 148 A CB -0.680 18.339 19.000 0.032 0.000 0.810 148 A HN 0.390 nan 8.150 nan 0.000 0.446 149 D N 1.240 121.668 120.400 0.047 0.000 2.548 149 D HA 0.151 4.791 4.640 -0.000 0.000 0.231 149 D C 0.300 176.619 176.300 0.031 0.000 1.142 149 D CA 0.778 54.804 54.000 0.042 0.000 0.866 149 D CB 0.359 41.195 40.800 0.060 0.000 1.190 149 D HN 0.263 nan 8.370 nan 0.000 0.469 150 T N 0.635 115.202 114.554 0.021 0.000 2.901 150 T HA 0.147 4.497 4.350 -0.000 0.000 0.301 150 T C 0.453 175.158 174.700 0.008 0.000 1.012 150 T CA -0.703 61.404 62.100 0.012 0.000 1.135 150 T CB 1.228 70.099 68.868 0.005 0.000 0.936 150 T HN 0.190 nan 8.240 nan 0.000 0.539 151 V N 5.669 125.585 119.914 0.003 0.000 2.529 151 V HA 0.193 4.312 4.120 -0.000 0.000 0.292 151 V C -1.975 174.111 176.094 -0.013 0.000 1.028 151 V CA -1.738 60.559 62.300 -0.005 0.000 1.074 151 V CB 0.118 31.935 31.823 -0.009 0.000 0.958 151 V HN 0.734 nan 8.190 nan 0.000 0.481 152 P HA -0.006 nan 4.420 nan 0.000 0.269 152 P C 0.239 177.518 177.300 -0.034 0.000 1.200 152 P CA 0.824 63.905 63.100 -0.031 0.000 0.779 152 P CB 0.299 31.975 31.700 -0.040 0.000 0.841 153 V N -2.569 117.321 119.914 -0.041 0.000 3.392 153 V HA 0.279 4.399 4.120 -0.000 0.000 0.294 153 V C 0.108 176.173 176.094 -0.049 0.000 1.561 153 V CA 0.478 62.755 62.300 -0.038 0.000 1.056 153 V CB -0.001 31.804 31.823 -0.030 0.000 0.882 153 V HN 0.610 nan 8.190 nan 0.000 0.440 154 S N -0.777 114.882 115.700 -0.067 0.000 2.569 154 S HA 0.614 5.084 4.470 -0.000 0.000 0.280 154 S C 0.590 175.112 174.600 -0.130 0.000 1.111 154 S CA 0.160 58.309 58.200 -0.085 0.000 0.887 154 S CB 2.048 65.202 63.200 -0.076 0.000 1.095 154 S HN 0.226 nan 8.310 nan 0.000 0.476 155 V N 2.013 121.825 119.914 -0.169 0.000 2.469 155 V HA -0.152 3.968 4.120 -0.000 0.000 0.251 155 V C 2.627 178.556 176.094 -0.275 0.000 1.064 155 V CA 2.345 64.474 62.300 -0.285 0.000 1.066 155 V CB -1.504 30.110 31.823 -0.348 0.000 0.667 155 V HN 0.932 nan 8.190 nan 0.000 0.461 156 N N 0.287 118.868 118.700 -0.199 0.000 2.058 156 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 156 N C 1.950 177.337 175.510 -0.206 0.000 1.037 156 N CA 1.549 54.483 53.050 -0.193 0.000 0.848 156 N CB -0.258 38.154 38.487 -0.125 0.000 1.021 156 N HN 0.483 nan 8.380 nan 0.000 0.422 157 Q N 0.417 120.127 119.800 -0.151 0.000 2.062 157 Q HA -0.208 4.132 4.340 -0.000 0.000 0.209 157 Q C 2.217 178.124 176.000 -0.154 0.000 0.996 157 Q CA 1.186 56.917 55.803 -0.121 0.000 0.859 157 Q CB -0.826 27.861 28.738 -0.084 0.000 0.920 157 Q HN 0.477 nan 8.270 nan 0.000 0.415 158 L N 1.393 122.507 121.223 -0.181 0.000 2.191 158 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 158 L C 2.666 179.270 176.870 -0.443 0.000 1.103 158 L CA 1.417 56.150 54.840 -0.178 0.000 0.769 158 L CB -0.332 41.687 42.059 -0.068 0.000 0.908 158 L HN 0.332 nan 8.230 nan 0.000 0.438 159 S N -1.115 114.136 115.700 -0.748 0.000 2.402 159 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 159 S C 1.496 175.781 174.600 -0.525 0.000 1.021 159 S CA 1.349 58.813 58.200 -1.227 0.000 0.974 159 S CB -0.626 62.093 63.200 -0.803 0.000 0.800 159 S HN 0.551 nan 8.310 nan 0.000 0.484 160 N N 1.767 120.296 118.700 -0.285 0.000 2.080 160 N HA 0.030 4.770 4.740 -0.000 0.000 0.189 160 N C 1.328 176.809 175.510 -0.049 0.000 1.036 160 N CA 0.858 53.831 53.050 -0.128 0.000 0.846 160 N CB -0.961 37.474 38.487 -0.087 0.000 1.015 160 N HN 0.529 nan 8.380 nan 0.000 0.423 161 L N 1.926 123.132 121.223 -0.028 0.000 2.558 161 L HA 0.280 4.620 4.340 -0.000 0.000 0.301 161 L C 1.221 178.158 176.870 0.113 0.000 1.267 161 L CA 0.619 55.497 54.840 0.063 0.000 0.854 161 L CB -1.427 40.666 42.059 0.056 0.000 1.103 161 L HN 0.520 nan 8.230 nan 0.000 0.522 162 R N 2.252 122.873 120.500 0.202 0.000 2.643 162 R HA 0.537 4.877 4.340 -0.000 0.000 0.270 162 R C 1.649 178.082 176.300 0.222 0.000 1.061 162 R CA 0.591 56.832 56.100 0.235 0.000 1.107 162 R CB -0.935 29.566 30.300 0.336 0.000 0.999 162 R HN 2.987 nan 8.270 nan 0.000 0.460 163 G N 0.461 109.373 108.800 0.187 0.000 2.350 163 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.298 163 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.298 163 G C 0.040 174.963 174.900 0.038 0.000 1.037 163 G CA 0.650 45.825 45.100 0.127 0.000 1.074 163 G HN 1.397 nan 8.290 nan 0.000 0.511 164 Y N -0.425 119.851 120.300 -0.040 0.000 2.279 164 Y HA 0.561 5.111 4.550 -0.000 0.000 0.350 164 Y C 0.475 176.341 175.900 -0.057 0.000 1.288 164 Y CA -0.156 57.906 58.100 -0.062 0.000 1.547 164 Y CB 1.327 39.774 38.460 -0.022 0.000 1.381 164 Y HN 0.904 nan 8.280 nan 0.000 0.630 165 V N 3.145 122.405 119.914 -1.090 0.000 2.915 165 V HA 0.457 4.576 4.120 -0.000 0.000 0.282 165 V C -1.624 173.882 176.094 -0.980 0.000 1.445 165 V CA 0.104 61.922 62.300 -0.803 0.000 0.953 165 V CB 1.442 33.033 31.823 -0.387 0.000 1.140 165 V HN 1.039 nan 8.190 nan 0.000 0.440 166 S N 4.128 119.433 115.700 -0.659 0.000 2.599 166 S HA 1.055 5.525 4.470 -0.000 0.000 0.287 166 S C -0.382 174.031 174.600 -0.312 0.000 1.105 166 S CA 0.330 58.260 58.200 -0.449 0.000 0.899 166 S CB 1.956 65.120 63.200 -0.061 0.000 1.100 166 S HN 2.567 nan 8.310 nan 0.000 0.482 167 G N 1.727 110.331 108.800 -0.327 0.000 2.361 167 G HA2 0.372 4.332 3.960 -0.000 0.000 0.299 167 G HA3 0.372 4.332 3.960 -0.000 0.000 0.299 167 G C -2.197 172.562 174.900 -0.236 0.000 1.544 167 G CA -0.919 44.039 45.100 -0.237 0.000 0.860 167 G HN 0.751 nan 8.290 nan 0.000 0.610 168 Q N 0.367 120.009 119.800 -0.263 0.000 2.311 168 Q HA 0.339 4.679 4.340 -0.000 0.000 0.272 168 Q C 1.508 177.399 176.000 -0.182 0.000 1.012 168 Q CA -0.369 55.291 55.803 -0.239 0.000 0.891 168 Q CB 1.822 30.283 28.738 -0.462 0.000 1.201 168 Q HN 0.434 nan 8.270 nan 0.000 0.391 169 V N 2.488 122.442 119.914 0.067 0.000 2.592 169 V HA -0.253 3.867 4.120 -0.000 0.000 0.262 169 V C 1.163 177.457 176.094 0.332 0.000 1.108 169 V CA 1.956 64.388 62.300 0.220 0.000 1.121 169 V CB -0.795 31.158 31.823 0.217 0.000 0.689 169 V HN 0.953 nan 8.190 nan 0.000 0.479 170 W N -1.774 119.585 121.300 0.099 0.000 3.220 170 W HA 0.464 5.123 4.660 -0.000 0.000 0.328 170 W C 0.900 177.433 176.519 0.024 0.000 1.205 170 W CA 0.091 57.467 57.345 0.051 0.000 1.773 170 W CB -0.733 28.743 29.460 0.028 0.000 1.086 170 W HN 0.197 nan 8.180 nan 0.000 0.622 171 S N 0.341 115.753 115.700 -0.481 0.000 2.671 171 S HA 0.557 5.027 4.470 -0.000 0.000 0.272 171 S C 1.352 175.827 174.600 -0.209 0.000 1.174 171 S CA 0.926 58.846 58.200 -0.466 0.000 1.004 171 S CB 0.613 63.456 63.200 -0.595 0.000 1.077 171 S HN 0.769 nan 8.310 nan 0.000 0.553 172 G N -0.312 108.384 108.800 -0.173 0.000 2.176 172 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 172 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 172 G C 1.153 175.984 174.900 -0.116 0.000 0.979 172 G CA 0.973 46.006 45.100 -0.112 0.000 0.641 172 G HN 1.290 nan 8.290 nan 0.000 0.530 173 S N 0.080 115.712 115.700 -0.113 0.000 2.413 173 S HA 0.150 4.620 4.470 -0.000 0.000 0.237 173 S C 2.444 177.002 174.600 -0.071 0.000 1.044 173 S CA 2.812 60.963 58.200 -0.083 0.000 1.024 173 S CB -0.378 62.796 63.200 -0.045 0.000 0.829 173 S HN 2.002 nan 8.310 nan 0.000 0.475 174 A N 0.587 123.369 122.820 -0.063 0.000 2.169 174 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 174 A C 2.257 179.820 177.584 -0.036 0.000 1.153 174 A CA 1.092 53.095 52.037 -0.057 0.000 0.756 174 A CB -0.800 18.166 19.000 -0.058 0.000 0.813 174 A HN 0.704 nan 8.150 nan 0.000 0.471 175 G N -0.202 108.599 108.800 0.002 0.000 2.586 175 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 175 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 175 G C 1.318 176.269 174.900 0.086 0.000 1.128 175 G CA 0.710 45.879 45.100 0.115 0.000 0.774 175 G HN 0.403 nan 8.290 nan 0.000 0.543 176 L N 1.740 122.947 121.223 -0.027 0.000 1.970 176 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 176 L C 3.142 179.975 176.870 -0.063 0.000 1.071 176 L CA 2.771 57.566 54.840 -0.076 0.000 0.751 176 L CB -1.428 40.572 42.059 -0.098 0.000 0.889 176 L HN 0.503 nan 8.230 nan 0.000 0.432 177 C N -0.686 118.555 119.300 -0.098 0.000 2.397 177 C HA -0.274 4.186 4.460 -0.000 0.000 0.279 177 C C 2.572 177.488 174.990 -0.123 0.000 1.206 177 C CA 0.481 59.413 59.018 -0.142 0.000 1.818 177 C CB -2.305 25.303 27.740 -0.220 0.000 2.087 177 C HN 0.531 nan 8.230 nan 0.000 0.488 178 F N 1.504 121.408 119.950 -0.077 0.000 2.307 178 F HA 0.086 4.613 4.527 -0.000 0.000 0.301 178 F C 2.272 178.023 175.800 -0.081 0.000 1.076 178 F CA 1.454 59.413 58.000 -0.068 0.000 1.383 178 F CB -0.353 38.614 39.000 -0.056 0.000 1.055 178 F HN 0.268 nan 8.300 nan 0.000 0.526 179 I N -1.268 119.343 120.570 0.067 0.000 3.645 179 I HA 0.044 4.214 4.170 -0.000 0.000 0.300 179 I C 1.203 177.292 176.117 -0.047 0.000 1.260 179 I CA 0.798 62.081 61.300 -0.028 0.000 1.365 179 I CB -0.629 37.282 38.000 -0.148 0.000 1.077 179 I HN 0.112 nan 8.210 nan 0.000 0.439 180 N N 1.340 120.009 118.700 -0.050 0.000 2.696 180 N HA 0.410 5.150 4.740 -0.000 0.000 0.308 180 N C 0.814 176.292 175.510 -0.052 0.000 1.915 180 N CA 0.012 53.029 53.050 -0.054 0.000 0.906 180 N CB -0.026 38.421 38.487 -0.067 0.000 1.284 180 N HN 0.245 nan 8.380 nan 0.000 0.488 181 G N 0.465 109.243 108.800 -0.036 0.000 2.689 181 G HA2 0.390 4.349 3.960 -0.000 0.000 0.298 181 G HA3 0.390 4.349 3.960 -0.000 0.000 0.298 181 G C 0.856 175.722 174.900 -0.056 0.000 0.527 181 G CA 1.360 46.435 45.100 -0.042 0.000 1.247 181 G HN 1.080 nan 8.290 nan 0.000 0.232 182 T N 0.823 115.330 114.554 -0.078 0.000 2.405 182 T HA 0.807 5.157 4.350 -0.000 0.000 0.197 182 T C 1.231 175.881 174.700 -0.082 0.000 0.784 182 T CA 0.464 62.522 62.100 -0.071 0.000 1.262 182 T CB 0.378 69.205 68.868 -0.068 0.000 2.105 182 T HN 1.084 nan 8.240 nan 0.000 0.474 183 R N 0.800 121.251 120.500 -0.081 0.000 3.657 183 R HA 0.511 4.851 4.340 -0.000 0.000 0.220 183 R C 0.139 176.374 176.300 -0.109 0.000 1.548 183 R CA -0.497 55.554 56.100 -0.081 0.000 1.465 183 R CB -1.705 28.558 30.300 -0.063 0.000 1.330 183 R HN 0.660 nan 8.270 nan 0.000 0.707 184 C N 2.169 121.380 119.300 -0.149 0.000 2.423 184 C HA 0.460 4.920 4.460 -0.000 0.000 0.378 184 C C 2.040 176.929 174.990 -0.169 0.000 1.068 184 C CA 0.408 59.299 59.018 -0.212 0.000 1.371 184 C CB -1.157 26.370 27.740 -0.356 0.000 1.856 184 C HN 0.929 nan 8.230 nan 0.000 0.523 185 S N 2.524 118.148 115.700 -0.126 0.000 2.370 185 S HA 0.008 4.478 4.470 -0.000 0.000 0.214 185 S C 0.912 175.457 174.600 -0.090 0.000 1.033 185 S CA 0.424 58.569 58.200 -0.092 0.000 0.941 185 S CB -0.097 63.062 63.200 -0.068 0.000 0.886 185 S HN 0.788 nan 8.310 nan 0.000 0.521 186 D N 2.592 122.939 120.400 -0.088 0.000 2.435 186 D HA 0.228 4.868 4.640 -0.000 0.000 0.230 186 D C 0.237 176.483 176.300 -0.090 0.000 1.215 186 D CA 0.234 54.189 54.000 -0.074 0.000 0.947 186 D CB 0.332 41.096 40.800 -0.060 0.000 1.048 186 D HN 0.297 nan 8.370 nan 0.000 0.512 187 T N -2.970 111.536 114.554 -0.080 0.000 3.231 187 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 187 T C 1.723 176.421 174.700 -0.004 0.000 1.001 187 T CA 0.145 62.207 62.100 -0.064 0.000 0.920 187 T CB 0.185 68.981 68.868 -0.119 0.000 1.140 187 T HN 0.246 nan 8.240 nan 0.000 0.525 188 S N 2.295 117.984 115.700 -0.017 0.000 2.343 188 S HA -0.129 4.341 4.470 -0.000 0.000 0.219 188 S C 2.145 176.735 174.600 -0.016 0.000 1.033 188 S CA 2.298 60.492 58.200 -0.009 0.000 1.014 188 S CB -1.481 61.708 63.200 -0.017 0.000 0.915 188 S HN 0.521 nan 8.310 nan 0.000 0.435 189 T N 1.730 116.264 114.554 -0.034 0.000 2.653 189 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 189 T C 1.003 175.678 174.700 -0.042 0.000 1.035 189 T CA 1.542 63.609 62.100 -0.056 0.000 1.154 189 T CB -1.234 67.592 68.868 -0.070 0.000 0.862 189 T HN 1.125 nan 8.240 nan 0.000 0.441 190 A N 1.071 123.888 122.820 -0.005 0.000 2.589 190 A HA 0.099 4.419 4.320 -0.000 0.000 0.265 190 A C 0.336 177.941 177.584 0.036 0.000 0.973 190 A CA 0.503 52.570 52.037 0.050 0.000 0.902 190 A CB -0.750 18.348 19.000 0.163 0.000 0.846 190 A HN 0.698 nan 8.150 nan 0.000 0.489 191 I N 3.405 123.988 120.570 0.022 0.000 2.316 191 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 191 I C 0.530 176.659 176.117 0.019 0.000 1.107 191 I CA 0.341 61.643 61.300 0.002 0.000 1.219 191 I CB 0.226 38.251 38.000 0.041 0.000 1.455 191 I HN 0.603 nan 8.210 nan 0.000 0.498 192 S N 3.344 119.025 115.700 -0.032 0.000 2.550 192 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 192 S C -0.768 173.753 174.600 -0.132 0.000 1.145 192 S CA -0.311 57.831 58.200 -0.096 0.000 0.852 192 S CB 2.300 65.365 63.200 -0.224 0.000 1.119 192 S HN 0.440 nan 8.310 nan 0.000 0.465 193 T N 1.036 115.520 114.554 -0.117 0.000 2.865 193 T HA 0.753 5.103 4.350 -0.000 0.000 0.294 193 T C -1.234 173.482 174.700 0.028 0.000 1.119 193 T CA -0.266 61.798 62.100 -0.059 0.000 1.007 193 T CB 1.840 70.633 68.868 -0.124 0.000 1.225 193 T HN 0.678 nan 8.240 nan 0.000 0.515 194 T N 0.823 115.460 114.554 0.137 0.000 2.861 194 T HA 0.682 5.032 4.350 -0.000 0.000 0.287 194 T C -0.468 174.349 174.700 0.195 0.000 1.003 194 T CA -0.473 61.693 62.100 0.111 0.000 0.977 194 T CB 0.446 69.317 68.868 0.004 0.000 0.996 194 T HN 0.809 nan 8.240 nan 0.000 0.448 195 L N 4.102 125.286 121.223 -0.064 0.000 2.313 195 L HA 0.534 4.874 4.340 -0.000 0.000 0.282 195 L C 0.866 177.656 176.870 -0.133 0.000 1.092 195 L CA -0.718 53.916 54.840 -0.344 0.000 0.831 195 L CB -0.150 41.578 42.059 -0.553 0.000 1.159 195 L HN 0.933 nan 8.230 nan 0.000 0.442 196 D N 3.410 123.783 120.400 -0.045 0.000 2.489 196 D HA 0.129 4.769 4.640 -0.000 0.000 0.237 196 D C 1.157 177.468 176.300 0.018 0.000 1.212 196 D CA -0.048 53.963 54.000 0.018 0.000 1.058 196 D CB 0.744 41.581 40.800 0.061 0.000 1.098 196 D HN 0.343 nan 8.370 nan 0.000 0.509 197 V N 2.184 122.100 119.914 0.005 0.000 2.469 197 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 197 V C 2.466 178.570 176.094 0.017 0.000 1.064 197 V CA 1.721 64.042 62.300 0.035 0.000 1.066 197 V CB -0.768 31.080 31.823 0.042 0.000 0.667 197 V HN 0.446 nan 8.190 nan 0.000 0.461 198 S N 0.706 116.410 115.700 0.007 0.000 2.408 198 S HA -0.247 4.223 4.470 -0.000 0.000 0.241 198 S C 0.993 175.588 174.600 -0.009 0.000 1.080 198 S CA 2.070 60.268 58.200 -0.003 0.000 1.109 198 S CB -0.347 62.854 63.200 0.002 0.000 0.966 198 S HN 0.854 nan 8.310 nan 0.000 0.449 199 K N 0.452 120.851 120.400 -0.001 0.000 2.896 199 K HA 0.467 4.787 4.320 -0.000 0.000 0.228 199 K C -1.682 174.920 176.600 0.004 0.000 1.151 199 K CA -0.336 55.943 56.287 -0.012 0.000 1.035 199 K CB 0.296 32.776 32.500 -0.032 0.000 1.263 199 K HN 0.104 nan 8.250 nan 0.000 0.574 200 L N -0.285 120.969 121.223 0.052 0.000 2.286 200 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 200 L C 1.775 178.708 176.870 0.105 0.000 1.012 200 L CA -0.471 54.452 54.840 0.139 0.000 0.818 200 L CB 0.425 42.652 42.059 0.280 0.000 1.337 200 L HN 0.511 nan 8.230 nan 0.000 0.438 201 G N 0.552 109.457 108.800 0.176 0.000 3.248 201 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.228 201 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.228 201 G C 0.530 175.413 174.900 -0.029 0.000 1.100 201 G CA 0.899 46.069 45.100 0.115 0.000 0.750 201 G HN 0.631 nan 8.290 nan 0.000 1.046 202 K N -0.924 119.354 120.400 -0.203 0.000 2.209 202 K HA 0.501 4.821 4.320 -0.000 0.000 0.238 202 K C 0.913 177.214 176.600 -0.499 0.000 1.028 202 K CA -0.638 55.430 56.287 -0.365 0.000 0.935 202 K CB 1.048 33.269 32.500 -0.465 0.000 1.162 202 K HN 0.092 nan 8.250 nan 0.000 0.485 203 K N -0.246 119.901 120.400 -0.421 0.000 2.365 203 K HA 0.154 4.474 4.320 -0.000 0.000 0.195 203 K C -0.754 175.418 176.600 -0.715 0.000 1.079 203 K CA 0.379 56.373 56.287 -0.487 0.000 0.979 203 K CB 0.500 32.766 32.500 -0.389 0.000 0.929 203 K HN 0.406 nan 8.250 nan 0.000 0.523 204 W N 0.906 121.955 121.300 -0.419 0.000 2.296 204 W HA 0.347 5.007 4.660 -0.000 0.000 0.316 204 W C -0.890 175.354 176.519 -0.458 0.000 1.022 204 W CA -0.790 56.327 57.345 -0.380 0.000 1.324 204 W CB 0.636 29.975 29.460 -0.201 0.000 1.227 204 W HN -0.153 nan 8.180 nan 0.000 0.409 205 Y N 4.528 124.644 120.300 -0.306 0.000 2.419 205 Y HA 0.456 5.006 4.550 -0.000 0.000 0.328 205 Y C -1.666 174.226 175.900 -0.013 0.000 1.162 205 Y CA -2.723 55.232 58.100 -0.241 0.000 1.174 205 Y CB 0.884 39.099 38.460 -0.409 0.000 1.228 205 Y HN 0.112 nan 8.280 nan 0.000 0.473 206 P HA 0.061 nan 4.420 nan 0.000 0.286 206 P C -1.355 176.283 177.300 0.563 0.000 1.261 206 P CA -0.386 62.966 63.100 0.420 0.000 0.821 206 P CB 1.045 32.916 31.700 0.284 0.000 1.013 207 Y N 3.554 124.060 120.300 0.343 0.000 2.402 207 Y HA 0.215 4.765 4.550 -0.000 0.000 0.333 207 Y C -0.035 175.958 175.900 0.155 0.000 1.076 207 Y CA 0.341 58.547 58.100 0.176 0.000 1.299 207 Y CB 0.337 38.859 38.460 0.104 0.000 1.197 207 Y HN 0.155 nan 8.280 nan 0.000 0.517 208 K N 3.691 124.228 120.400 0.228 0.000 2.340 208 K HA 0.398 4.717 4.320 -0.000 0.000 0.244 208 K C -0.504 176.165 176.600 0.116 0.000 0.973 208 K CA -0.756 55.669 56.287 0.229 0.000 0.828 208 K CB 1.507 34.100 32.500 0.155 0.000 1.226 208 K HN 0.724 nan 8.250 nan 0.000 0.437 209 T N -2.591 112.007 114.554 0.073 0.000 2.907 209 T HA 0.380 4.730 4.350 -0.000 0.000 0.284 209 T C 1.597 175.898 174.700 -0.665 0.000 1.004 209 T CA -0.021 61.909 62.100 -0.283 0.000 1.063 209 T CB 1.264 70.191 68.868 0.098 0.000 0.992 209 T HN 0.565 nan 8.240 nan 0.000 0.483 210 S N 1.947 116.753 115.700 -1.490 0.000 2.368 210 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 210 S C 2.240 176.691 174.600 -0.249 0.000 1.044 210 S CA 2.334 60.101 58.200 -0.723 0.000 1.062 210 S CB -1.308 61.597 63.200 -0.491 0.000 0.931 210 S HN 1.223 nan 8.310 nan 0.000 0.440 211 A N 1.196 123.915 122.820 -0.167 0.000 1.836 211 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 211 A C 1.945 179.533 177.584 0.006 0.000 1.214 211 A CA 2.418 54.438 52.037 -0.028 0.000 0.636 211 A CB -1.385 17.625 19.000 0.017 0.000 0.847 211 A HN 0.557 nan 8.150 nan 0.000 0.451 212 D N -2.574 117.835 120.400 0.015 0.000 2.239 212 D HA -0.216 4.424 4.640 -0.000 0.000 0.202 212 D C 1.620 177.954 176.300 0.057 0.000 0.993 212 D CA 1.776 55.799 54.000 0.038 0.000 0.874 212 D CB -0.170 40.664 40.800 0.056 0.000 0.922 212 D HN 0.588 nan 8.370 nan 0.000 0.464 213 Y N 0.519 120.772 120.300 -0.079 0.000 2.130 213 Y HA -0.064 4.486 4.550 -0.000 0.000 0.287 213 Y C 2.169 178.038 175.900 -0.051 0.000 1.124 213 Y CA 1.792 59.853 58.100 -0.066 0.000 1.118 213 Y CB -0.843 37.554 38.460 -0.105 0.000 0.994 213 Y HN -0.018 nan 8.280 nan 0.000 0.497 214 A N -0.182 122.806 122.820 0.279 0.000 1.917 214 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 214 A C 2.210 179.790 177.584 -0.005 0.000 1.182 214 A CA 2.636 54.758 52.037 0.142 0.000 0.633 214 A CB -1.543 17.526 19.000 0.116 0.000 0.819 214 A HN 0.584 nan 8.150 nan 0.000 0.448 215 T N 0.205 114.758 114.554 -0.002 0.000 2.665 215 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 215 T C 2.169 176.836 174.700 -0.056 0.000 1.035 215 T CA 1.992 64.080 62.100 -0.020 0.000 1.151 215 T CB -0.478 68.387 68.868 -0.005 0.000 0.862 215 T HN 0.660 nan 8.240 nan 0.000 0.438 216 A N 0.686 123.447 122.820 -0.099 0.000 1.929 216 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 216 A C 2.520 179.999 177.584 -0.175 0.000 1.176 216 A CA 1.037 52.997 52.037 -0.129 0.000 0.628 216 A CB -0.708 18.202 19.000 -0.149 0.000 0.816 216 A HN 0.377 nan 8.150 nan 0.000 0.444 217 V N 0.118 119.869 119.914 -0.272 0.000 2.759 217 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 217 V C 2.665 178.692 176.094 -0.111 0.000 1.080 217 V CA 1.413 63.569 62.300 -0.241 0.000 1.101 217 V CB -1.341 30.294 31.823 -0.314 0.000 0.698 217 V HN 0.597 nan 8.190 nan 0.000 0.477 218 G N 0.050 108.803 108.800 -0.080 0.000 2.479 218 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 218 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 218 G C 1.500 176.378 174.900 -0.037 0.000 1.115 218 G CA 1.309 46.385 45.100 -0.041 0.000 0.757 218 G HN 0.423 nan 8.290 nan 0.000 0.560 219 V N 0.014 119.899 119.914 -0.048 0.000 2.256 219 V HA 0.133 4.253 4.120 -0.000 0.000 0.240 219 V C 0.659 176.731 176.094 -0.036 0.000 1.036 219 V CA 1.723 64.001 62.300 -0.037 0.000 1.008 219 V CB -0.062 31.738 31.823 -0.039 0.000 0.648 219 V HN 0.429 nan 8.190 nan 0.000 0.453 220 D N -2.841 117.530 120.400 -0.050 0.000 2.927 220 D HA 0.337 4.977 4.640 -0.000 0.000 0.219 220 D C 0.451 176.715 176.300 -0.061 0.000 1.248 220 D CA -0.280 53.695 54.000 -0.041 0.000 0.861 220 D CB 2.150 42.933 40.800 -0.028 0.000 1.677 220 D HN -0.134 nan 8.370 nan 0.000 0.511 221 V N 2.987 122.874 119.914 -0.045 0.000 2.255 221 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 221 V C 1.952 178.016 176.094 -0.050 0.000 1.051 221 V CA 1.624 63.894 62.300 -0.050 0.000 1.018 221 V CB -0.633 31.184 31.823 -0.010 0.000 0.641 221 V HN 0.712 nan 8.190 nan 0.000 0.445 222 N N 0.231 118.918 118.700 -0.022 0.000 2.493 222 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 222 N C 1.422 176.924 175.510 -0.014 0.000 1.041 222 N CA 1.369 54.415 53.050 -0.005 0.000 0.904 222 N CB -0.317 38.173 38.487 0.005 0.000 0.948 222 N HN 0.545 nan 8.380 nan 0.000 0.446 223 I N -0.091 120.449 120.570 -0.050 0.000 3.444 223 I HA -0.047 4.122 4.170 -0.000 0.000 0.287 223 I C 2.011 178.087 176.117 -0.068 0.000 1.302 223 I CA 0.050 61.318 61.300 -0.053 0.000 1.368 223 I CB -0.038 37.914 38.000 -0.081 0.000 1.048 223 I HN -0.001 nan 8.210 nan 0.000 0.487 224 A N 1.020 123.794 122.820 -0.077 0.000 1.943 224 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 224 A C 2.398 180.036 177.584 0.090 0.000 1.181 224 A CA 1.356 53.367 52.037 -0.043 0.000 0.653 224 A CB -0.871 18.091 19.000 -0.063 0.000 0.833 224 A HN 0.429 nan 8.150 nan 0.000 0.451 225 T N -1.059 113.548 114.554 0.088 0.000 2.946 225 T HA -0.051 4.299 4.350 -0.000 0.000 0.271 225 T C -0.417 174.390 174.700 0.179 0.000 1.104 225 T CA 1.249 63.426 62.100 0.130 0.000 1.114 225 T CB -0.880 68.056 68.868 0.114 0.000 0.867 225 T HN 0.526 nan 8.240 nan 0.000 0.513 226 P HA 0.410 nan 4.420 nan 0.000 0.264 226 P C 1.500 178.954 177.300 0.257 0.000 1.259 226 P CA 0.253 63.470 63.100 0.196 0.000 0.841 226 P CB 0.166 31.936 31.700 0.117 0.000 1.232 227 L N -0.309 121.035 121.223 0.203 0.000 2.316 227 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 227 L C 1.517 178.467 176.870 0.133 0.000 1.070 227 L CA 1.230 56.198 54.840 0.214 0.000 0.820 227 L CB -0.942 41.225 42.059 0.180 0.000 0.992 227 L HN -0.032 nan 8.230 nan 0.000 0.466 228 V N -5.341 114.581 119.914 0.013 0.000 3.046 228 V HA 0.683 4.803 4.120 -0.000 0.000 0.316 228 V C -2.023 173.752 176.094 -0.531 0.000 1.104 228 V CA -1.009 61.129 62.300 -0.269 0.000 1.006 228 V CB 1.488 33.277 31.823 -0.057 0.000 1.058 228 V HN 0.092 nan 8.190 nan 0.000 0.440 229 P HA 0.334 nan 4.420 nan 0.000 0.215 229 P C 0.330 177.626 177.300 -0.008 0.000 1.157 229 P CA 1.700 64.640 63.100 -0.266 0.000 0.869 229 P CB 0.717 32.386 31.700 -0.051 0.000 0.781 230 A N -0.898 121.851 122.820 -0.119 0.000 2.511 230 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 230 A C -1.307 176.157 177.584 -0.200 0.000 1.098 230 A CA -0.810 51.080 52.037 -0.245 0.000 0.643 230 A CB 1.004 19.591 19.000 -0.689 0.000 1.302 230 A HN 0.211 nan 8.150 nan 0.000 0.446 231 R N -0.163 120.226 120.500 -0.184 0.000 2.725 231 R HA 0.747 5.087 4.340 -0.000 0.000 0.277 231 R C -1.726 174.581 176.300 0.012 0.000 0.987 231 R CA -0.743 55.304 56.100 -0.089 0.000 0.901 231 R CB 1.496 31.749 30.300 -0.078 0.000 1.207 231 R HN 0.911 nan 8.270 nan 0.000 0.463 232 L N 3.024 124.233 121.223 -0.023 0.000 2.265 232 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 232 L C -0.718 176.042 176.870 -0.183 0.000 1.058 232 L CA -0.425 54.358 54.840 -0.096 0.000 0.809 232 L CB 1.543 43.358 42.059 -0.408 0.000 1.179 232 L HN 0.577 nan 8.230 nan 0.000 0.429 233 V N 7.282 127.100 119.914 -0.160 0.000 2.539 233 V HA 0.609 4.729 4.120 -0.000 0.000 0.292 233 V C -0.156 175.854 176.094 -0.141 0.000 1.045 233 V CA -0.362 61.864 62.300 -0.123 0.000 0.945 233 V CB 1.314 33.096 31.823 -0.069 0.000 0.993 233 V HN 0.781 nan 8.190 nan 0.000 0.464 234 I N 5.550 126.051 120.570 -0.115 0.000 2.769 234 I HA 0.845 5.015 4.170 -0.000 0.000 0.298 234 I C -0.333 175.750 176.117 -0.057 0.000 1.128 234 I CA -0.725 60.511 61.300 -0.107 0.000 1.031 234 I CB 2.148 40.054 38.000 -0.156 0.000 1.235 234 I HN 0.803 nan 8.210 nan 0.000 0.423 235 A N 5.984 128.796 122.820 -0.014 0.000 2.549 235 A HA 0.944 5.263 4.320 -0.000 0.000 0.297 235 A C -1.601 176.018 177.584 0.057 0.000 1.061 235 A CA -0.451 51.601 52.037 0.024 0.000 0.690 235 A CB 1.635 20.663 19.000 0.046 0.000 1.287 235 A HN 0.610 nan 8.150 nan 0.000 0.402 236 L N 2.520 123.760 121.223 0.029 0.000 2.436 236 L HA 0.839 5.179 4.340 -0.000 0.000 0.268 236 L C -0.324 176.571 176.870 0.043 0.000 0.974 236 L CA -0.438 54.411 54.840 0.016 0.000 0.826 236 L CB 1.803 43.834 42.059 -0.048 0.000 1.291 236 L HN 0.921 nan 8.230 nan 0.000 0.406 237 L N -1.469 119.797 121.223 0.072 0.000 2.816 237 L HA 0.711 5.051 4.340 -0.000 0.000 0.262 237 L C -1.173 175.739 176.870 0.069 0.000 1.106 237 L CA -0.870 54.006 54.840 0.061 0.000 0.973 237 L CB 1.693 43.786 42.059 0.057 0.000 1.570 237 L HN 0.450 nan 8.230 nan 0.000 0.379 238 D N 0.022 120.457 120.400 0.058 0.000 2.800 238 D HA -0.116 4.524 4.640 -0.000 0.000 0.232 238 D C 0.325 176.659 176.300 0.056 0.000 1.137 238 D CA 1.385 55.420 54.000 0.060 0.000 0.718 238 D CB -1.405 39.445 40.800 0.082 0.000 1.084 238 D HN 1.067 nan 8.370 nan 0.000 0.432 239 G N -0.819 108.007 108.800 0.043 0.000 2.537 239 G HA2 0.368 4.328 3.960 -0.000 0.000 0.273 239 G HA3 0.368 4.328 3.960 -0.000 0.000 0.273 239 G C 1.128 176.046 174.900 0.030 0.000 1.189 239 G CA 0.078 45.201 45.100 0.038 0.000 0.881 239 G HN 0.085 nan 8.290 nan 0.000 0.535 240 S N -0.656 115.059 115.700 0.025 0.000 2.414 240 S HA 0.081 4.551 4.470 -0.000 0.000 0.227 240 S C 1.336 175.942 174.600 0.010 0.000 1.022 240 S CA 0.885 59.094 58.200 0.014 0.000 0.958 240 S CB 0.035 63.239 63.200 0.007 0.000 0.797 240 S HN 0.570 nan 8.310 nan 0.000 0.493 241 S N 0.088 115.795 115.700 0.011 0.000 2.841 241 S HA 0.480 4.950 4.470 -0.000 0.000 0.318 241 S C 0.519 175.123 174.600 0.008 0.000 1.127 241 S CA -0.169 58.036 58.200 0.008 0.000 0.883 241 S CB 1.443 64.647 63.200 0.006 0.000 1.271 241 S HN 0.246 nan 8.310 nan 0.000 0.567 242 S N -0.026 115.677 115.700 0.006 0.000 2.578 242 S HA 0.288 4.758 4.470 -0.000 0.000 0.231 242 S C 0.177 174.779 174.600 0.004 0.000 0.994 242 S CA -0.176 58.026 58.200 0.005 0.000 0.956 242 S CB 0.200 63.402 63.200 0.003 0.000 0.870 242 S HN 0.623 nan 8.310 nan 0.000 0.494 243 T N 1.912 116.469 114.554 0.005 0.000 2.881 243 T HA 0.651 5.001 4.350 -0.000 0.000 0.291 243 T C 0.001 174.705 174.700 0.006 0.000 0.990 243 T CA -0.123 61.980 62.100 0.004 0.000 0.976 243 T CB 0.985 69.855 68.868 0.003 0.000 0.970 243 T HN 0.673 nan 8.240 nan 0.000 0.438 244 A N 3.588 126.411 122.820 0.005 0.000 2.587 244 A HA 0.266 4.586 4.320 -0.000 0.000 0.243 244 A C 0.107 177.698 177.584 0.011 0.000 0.998 244 A CA 0.483 52.524 52.037 0.007 0.000 0.872 244 A CB -0.459 18.544 19.000 0.004 0.000 0.859 244 A HN 1.093 nan 8.150 nan 0.000 0.458 245 V N 1.932 121.856 119.914 0.016 0.000 2.638 245 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 245 V C 0.650 176.764 176.094 0.033 0.000 1.052 245 V CA -0.491 61.822 62.300 0.023 0.000 0.885 245 V CB 1.319 33.157 31.823 0.026 0.000 0.999 245 V HN 1.698 nan 8.190 nan 0.000 0.424 246 A N 3.155 125.995 122.820 0.033 0.000 2.509 246 A HA 0.460 4.780 4.320 -0.000 0.000 0.282 246 A C 1.228 178.853 177.584 0.069 0.000 1.159 246 A CA 0.836 52.899 52.037 0.043 0.000 0.863 246 A CB -0.376 18.646 19.000 0.036 0.000 1.029 246 A HN 1.442 nan 8.150 nan 0.000 0.542 247 A N 3.058 125.931 122.820 0.088 0.000 1.972 247 A HA 0.666 4.986 4.320 -0.000 0.000 0.219 247 A C 1.286 179.002 177.584 0.220 0.000 1.467 247 A CA 1.337 53.463 52.037 0.149 0.000 0.631 247 A CB -0.405 18.669 19.000 0.125 0.000 1.143 247 A HN 1.894 nan 8.150 nan 0.000 0.502 248 G N -1.775 107.188 108.800 0.272 0.000 2.500 248 G HA2 0.553 4.513 3.960 -0.000 0.000 0.299 248 G HA3 0.553 4.513 3.960 -0.000 0.000 0.299 248 G C -1.466 173.589 174.900 0.257 0.000 1.242 248 G CA -0.721 44.532 45.100 0.254 0.000 0.859 248 G HN 0.530 nan 8.290 nan 0.000 0.481 249 R N -1.200 119.422 120.500 0.203 0.000 2.774 249 R HA 0.665 5.005 4.340 -0.000 0.000 0.272 249 R C -1.259 175.116 176.300 0.125 0.000 1.000 249 R CA -0.792 55.335 56.100 0.045 0.000 0.906 249 R CB 2.466 32.615 30.300 -0.252 0.000 1.227 249 R HN 0.368 nan 8.270 nan 0.000 0.468 250 I N 2.390 122.953 120.570 -0.012 0.000 2.362 250 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 250 I C -1.001 175.091 176.117 -0.041 0.000 0.994 250 I CA -0.724 60.637 61.300 0.101 0.000 1.158 250 I CB 0.944 38.994 38.000 0.082 0.000 1.315 250 I HN 0.427 nan 8.210 nan 0.000 0.451 251 Y N 4.541 124.896 120.300 0.092 0.000 2.496 251 Y HA 0.478 5.028 4.550 -0.000 0.000 0.331 251 Y C 0.116 176.046 175.900 0.050 0.000 1.140 251 Y CA -0.769 57.363 58.100 0.054 0.000 1.166 251 Y CB 1.638 40.105 38.460 0.012 0.000 1.249 251 Y HN 0.445 nan 8.280 nan 0.000 0.479 252 C N 1.526 120.928 119.300 0.170 0.000 2.369 252 C HA 0.660 5.120 4.460 -0.000 0.000 0.322 252 C C -0.464 174.578 174.990 0.087 0.000 1.258 252 C CA -0.292 58.706 59.018 -0.033 0.000 1.487 252 C CB -0.408 27.195 27.740 -0.227 0.000 2.165 252 C HN 0.855 nan 8.230 nan 0.000 0.483 253 T N 6.489 121.044 114.554 0.002 0.000 2.947 253 T HA 0.404 4.754 4.350 -0.000 0.000 0.337 253 T C -0.799 173.935 174.700 0.058 0.000 1.139 253 T CA 0.009 62.139 62.100 0.049 0.000 0.992 253 T CB -0.257 68.600 68.868 -0.018 0.000 1.043 253 T HN 0.703 nan 8.240 nan 0.000 0.498 254 Y N -0.239 120.007 120.300 -0.090 0.000 2.509 254 Y HA 0.843 5.393 4.550 -0.000 0.000 0.341 254 Y C -0.253 175.704 175.900 0.096 0.000 1.038 254 Y CA -1.207 56.870 58.100 -0.038 0.000 1.089 254 Y CB 1.434 39.891 38.460 -0.005 0.000 1.241 254 Y HN 0.212 nan 8.280 nan 0.000 0.468 255 T N 5.342 119.989 114.554 0.155 0.000 2.890 255 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 255 T C -1.190 173.672 174.700 0.269 0.000 0.993 255 T CA -0.526 61.637 62.100 0.106 0.000 0.979 255 T CB 0.938 69.842 68.868 0.060 0.000 0.967 255 T HN 0.791 nan 8.240 nan 0.000 0.441 256 I N 2.237 122.946 120.570 0.232 0.000 2.865 256 I HA 0.448 4.618 4.170 -0.000 0.000 0.302 256 I C -1.312 174.848 176.117 0.072 0.000 1.140 256 I CA -1.031 60.399 61.300 0.217 0.000 1.021 256 I CB 2.418 40.566 38.000 0.246 0.000 1.233 256 I HN 0.544 nan 8.210 nan 0.000 0.427 257 Q N 7.654 127.480 119.800 0.045 0.000 2.347 257 Q HA 0.508 4.848 4.340 -0.000 0.000 0.262 257 Q C -1.058 175.029 176.000 0.145 0.000 0.980 257 Q CA -0.563 55.283 55.803 0.073 0.000 0.867 257 Q CB 1.869 30.663 28.738 0.094 0.000 1.242 257 Q HN 0.531 nan 8.270 nan 0.000 0.453 258 M N 2.428 122.002 119.600 -0.044 0.000 2.456 258 M HA 0.754 5.234 4.480 -0.000 0.000 0.324 258 M C -0.675 175.560 176.300 -0.109 0.000 1.124 258 M CA -0.910 54.317 55.300 -0.121 0.000 0.959 258 M CB 1.339 33.575 32.600 -0.606 0.000 1.692 258 M HN 0.557 nan 8.290 nan 0.000 0.444 259 I N -1.810 118.878 120.570 0.197 0.000 3.354 259 I HA 0.567 4.737 4.170 -0.000 0.000 0.316 259 I C -1.039 175.280 176.117 0.336 0.000 1.182 259 I CA -1.101 60.366 61.300 0.280 0.000 0.942 259 I CB 2.037 39.978 38.000 -0.097 0.000 1.299 259 I HN 0.942 nan 8.210 nan 0.000 0.473 260 E N -0.684 119.622 120.200 0.176 0.000 2.291 260 E HA -0.140 4.210 4.350 -0.000 0.000 0.181 260 E C -2.349 174.276 176.600 0.041 0.000 1.480 260 E CA -0.317 56.120 56.400 0.061 0.000 0.674 260 E CB -1.800 27.900 29.700 -0.000 0.000 1.108 260 E HN 0.474 nan 8.360 nan 0.000 0.357 261 P HA -0.113 nan 4.420 nan 0.000 0.269 261 P C -0.063 177.105 177.300 -0.219 0.000 1.185 261 P CA 0.735 63.627 63.100 -0.347 0.000 0.769 261 P CB 0.721 32.177 31.700 -0.406 0.000 0.809 262 T N 0.148 114.542 114.554 -0.268 0.000 2.977 262 T HA 0.552 4.902 4.350 -0.000 0.000 0.345 262 T C -1.396 173.186 174.700 -0.197 0.000 1.562 262 T CA -0.525 61.469 62.100 -0.177 0.000 1.090 262 T CB 0.379 69.180 68.868 -0.112 0.000 1.383 262 T HN 0.367 nan 8.240 nan 0.000 0.484 263 A N 2.747 125.478 122.820 -0.148 0.000 2.566 263 A HA 0.417 4.737 4.320 -0.000 0.000 0.245 263 A C 1.757 179.257 177.584 -0.140 0.000 1.056 263 A CA 0.710 52.665 52.037 -0.137 0.000 0.757 263 A CB -0.296 18.645 19.000 -0.097 0.000 0.979 263 A HN 1.588 nan 8.150 nan 0.000 0.508 264 S N 3.195 118.804 115.700 -0.151 0.000 2.372 264 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 264 S C 1.847 176.376 174.600 -0.117 0.000 1.044 264 S CA 1.588 59.698 58.200 -0.150 0.000 1.050 264 S CB -0.730 62.393 63.200 -0.130 0.000 0.901 264 S HN 1.567 nan 8.310 nan 0.000 0.447 265 A N 0.733 123.503 122.820 -0.084 0.000 2.216 265 A HA 0.321 4.640 4.320 -0.000 0.000 0.214 265 A C 2.090 179.647 177.584 -0.044 0.000 1.160 265 A CA 0.696 52.701 52.037 -0.054 0.000 0.725 265 A CB -0.606 18.369 19.000 -0.041 0.000 0.784 265 A HN 0.561 nan 8.150 nan 0.000 0.472 266 L N -0.914 120.272 121.223 -0.061 0.000 2.416 266 L HA 0.066 4.406 4.340 -0.000 0.000 0.216 266 L C 0.718 177.566 176.870 -0.037 0.000 1.098 266 L CA -0.166 54.648 54.840 -0.044 0.000 0.840 266 L CB -0.132 41.897 42.059 -0.050 0.000 0.981 266 L HN 0.315 nan 8.230 nan 0.000 0.462 267 N N 1.231 119.887 118.700 -0.073 0.000 2.497 267 N HA 0.068 4.808 4.740 -0.000 0.000 0.268 267 N C -0.821 174.701 175.510 0.020 0.000 1.171 267 N CA 0.483 53.492 53.050 -0.068 0.000 0.948 267 N CB 0.454 38.790 38.487 -0.252 0.000 1.069 267 N HN 0.127 nan 8.380 nan 0.000 0.460 268 N N 0.000 118.752 118.700 0.087 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 53.130 53.050 0.133 0.000 0.885 268 N CB 0.000 38.538 38.487 0.085 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667