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 1x33_1_B DATA FIRST_RESID 72 DATA SEQUENCE GGITVLTHSE LSAEIGVTDS IVVSSELVMP YTVGTWLRGV AANWSKYSWL DATA SEQUENCE SVRYTYIPSC PSSTAGSIHM GFQYDMADTV PVSVNQLSNL RGYVSGQVWS DATA SEQUENCE GSAGLcFING TRcSDTSTAI STTLDVSKLG KKWYPYKTSA DYATAVGVDV DATA SEQUENCE NIATPLVPAR LVIALLDGSS STAVAAGRIY CTYTIQMIEP TASALNN 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 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G C 0.000 174.916 174.900 0.026 0.000 0.946 72 G CA 0.000 45.121 45.100 0.035 0.000 0.502 73 G N 0.245 109.066 108.800 0.036 0.000 2.284 73 G HA2 -0.210 3.751 3.960 0.000 0.000 0.230 73 G HA3 -0.210 3.751 3.960 0.000 0.000 0.230 73 G C 0.720 175.653 174.900 0.055 0.000 1.021 73 G CA 0.361 45.482 45.100 0.034 0.000 0.619 73 G HN 1.595 nan 8.290 nan 0.000 0.510 74 I N 0.333 120.932 120.570 0.047 0.000 2.519 74 I HA 0.692 4.862 4.170 0.000 0.000 0.287 74 I C -0.293 175.852 176.117 0.047 0.000 1.047 74 I CA -0.284 61.048 61.300 0.053 0.000 1.381 74 I CB 1.525 39.591 38.000 0.110 0.000 1.417 74 I HN -0.029 nan 8.210 nan 0.000 0.540 75 T N 5.595 120.131 114.554 -0.030 0.000 2.833 75 T HA 0.420 4.770 4.350 0.000 0.000 0.297 75 T C -0.227 174.405 174.700 -0.113 0.000 1.015 75 T CA -0.406 61.654 62.100 -0.067 0.000 0.963 75 T CB 1.283 70.059 68.868 -0.153 0.000 0.955 75 T HN 0.416 nan 8.240 nan 0.000 0.449 76 V N 5.520 125.425 119.914 -0.016 0.000 2.383 76 V HA 0.566 4.686 4.120 0.000 0.000 0.275 76 V C -0.058 176.059 176.094 0.038 0.000 1.036 76 V CA -0.743 61.566 62.300 0.016 0.000 0.889 76 V CB 1.236 33.091 31.823 0.053 0.000 0.985 76 V HN 0.752 nan 8.190 nan 0.000 0.459 77 L N 4.725 125.989 121.223 0.069 0.000 2.386 77 L HA 0.814 5.154 4.340 0.000 0.000 0.271 77 L C -0.538 176.466 176.870 0.224 0.000 0.993 77 L CA 0.072 54.997 54.840 0.143 0.000 0.819 77 L CB 2.550 44.706 42.059 0.161 0.000 1.294 77 L HN 0.604 nan 8.230 nan 0.000 0.414 78 T N 2.543 117.210 114.554 0.188 0.000 2.840 78 T HA 0.555 4.905 4.350 0.000 0.000 0.287 78 T C -1.434 173.323 174.700 0.096 0.000 0.991 78 T CA -0.360 61.824 62.100 0.140 0.000 0.964 78 T CB 0.809 69.718 68.868 0.068 0.000 0.954 78 T HN 0.747 nan 8.240 nan 0.000 0.438 79 H N 0.730 119.642 119.070 -0.263 0.000 3.017 79 H HA 0.703 5.260 4.556 0.000 0.000 0.346 79 H C -1.422 173.468 175.328 -0.730 0.000 1.286 79 H CA -0.521 55.274 56.048 -0.421 0.000 1.120 79 H CB 2.049 31.658 29.762 -0.256 0.000 1.860 79 H HN 0.521 nan 8.280 nan 0.000 0.542 80 S N 1.567 116.558 115.700 -1.183 0.000 2.789 80 S HA 0.388 4.858 4.470 0.000 0.000 0.286 80 S C -1.346 172.842 174.600 -0.688 0.000 1.153 80 S CA -0.646 57.091 58.200 -0.772 0.000 1.084 80 S CB 0.069 62.996 63.200 -0.455 0.000 1.036 80 S HN 0.663 nan 8.310 nan 0.000 0.484 81 E N 3.231 123.247 120.200 -0.305 0.000 2.355 81 E HA 0.636 4.986 4.350 0.000 0.000 0.261 81 E C -0.822 175.852 176.600 0.122 0.000 0.943 81 E CA -1.219 55.166 56.400 -0.026 0.000 0.806 81 E CB 0.750 30.553 29.700 0.171 0.000 1.286 81 E HN 0.384 nan 8.360 nan 0.000 0.424 82 L N 1.466 122.731 121.223 0.071 0.000 2.462 82 L HA 0.148 4.489 4.340 0.000 0.000 0.272 82 L C 0.655 177.489 176.870 -0.060 0.000 1.166 82 L CA 0.740 55.471 54.840 -0.181 0.000 0.880 82 L CB 1.224 43.127 42.059 -0.260 0.000 1.142 82 L HN 0.734 nan 8.230 nan 0.000 0.473 83 S N 3.391 119.049 115.700 -0.069 0.000 2.502 83 S HA 0.631 5.101 4.470 0.000 0.000 0.228 83 S C 0.248 174.867 174.600 0.031 0.000 1.061 83 S CA 0.316 58.553 58.200 0.060 0.000 0.935 83 S CB 0.106 63.424 63.200 0.197 0.000 0.809 83 S HN 1.031 nan 8.310 nan 0.000 0.510 84 A N 0.781 123.582 122.820 -0.031 0.000 2.565 84 A HA 0.564 4.884 4.320 0.000 0.000 0.298 84 A C -1.357 176.205 177.584 -0.037 0.000 1.062 84 A CA -0.703 51.325 52.037 -0.016 0.000 0.723 84 A CB 0.907 19.919 19.000 0.019 0.000 1.282 84 A HN 0.354 nan 8.150 nan 0.000 0.400 85 E N 1.549 121.734 120.200 -0.024 0.000 2.301 85 E HA 0.448 4.798 4.350 0.000 0.000 0.275 85 E C -0.705 175.916 176.600 0.035 0.000 1.030 85 E CA -0.506 55.889 56.400 -0.008 0.000 0.852 85 E CB 1.242 30.936 29.700 -0.010 0.000 1.060 85 E HN 0.455 nan 8.360 nan 0.000 0.401 86 I N 2.456 123.072 120.570 0.076 0.000 2.382 86 I HA 0.259 4.429 4.170 0.000 0.000 0.286 86 I C 0.626 176.790 176.117 0.079 0.000 1.002 86 I CA -0.332 61.025 61.300 0.094 0.000 1.135 86 I CB 0.864 38.976 38.000 0.187 0.000 1.288 86 I HN 0.493 nan 8.210 nan 0.000 0.448 87 G N 4.979 113.807 108.800 0.048 0.000 2.476 87 G HA2 0.604 4.564 3.960 0.000 0.000 0.286 87 G HA3 0.604 4.564 3.960 0.000 0.000 0.286 87 G C -0.451 174.474 174.900 0.042 0.000 1.177 87 G CA -0.348 44.778 45.100 0.043 0.000 0.870 87 G HN 0.636 nan 8.290 nan 0.000 0.528 88 V N 0.880 120.820 119.914 0.043 0.000 2.340 88 V HA 0.689 4.809 4.120 0.000 0.000 0.277 88 V C 0.585 176.699 176.094 0.033 0.000 1.017 88 V CA -0.214 62.111 62.300 0.041 0.000 0.820 88 V CB 0.828 nan 31.823 nan 0.000 1.028 88 V HN 1.055 nan 8.190 nan 0.000 0.436 89 T N 0.081 114.649 114.554 0.024 0.000 2.876 89 T HA 0.540 4.890 4.350 0.000 0.000 0.277 89 T C 0.635 175.347 174.700 0.021 0.000 0.997 89 T CA 0.364 62.476 62.100 0.021 0.000 0.966 89 T CB 1.807 70.684 68.868 0.014 0.000 1.312 89 T HN 0.699 nan 8.240 nan 0.000 0.598 90 D N -0.925 119.485 120.400 0.017 0.000 2.423 90 D HA 0.168 4.808 4.640 0.000 0.000 0.212 90 D C 1.042 177.348 176.300 0.010 0.000 1.060 90 D CA 0.047 54.057 54.000 0.017 0.000 0.872 90 D CB -0.517 40.293 40.800 0.017 0.000 1.012 90 D HN 0.753 nan 8.370 nan 0.000 0.503 91 S N 0.710 116.414 115.700 0.006 0.000 2.554 91 S HA 0.578 5.048 4.470 0.000 0.000 0.278 91 S C 0.504 175.101 174.600 -0.005 0.000 1.242 91 S CA -0.357 57.843 58.200 -0.000 0.000 1.051 91 S CB 0.545 nan 63.200 nan 0.000 0.986 91 S HN 0.474 nan 8.310 nan 0.000 0.502 92 I N 2.769 123.330 120.570 -0.014 0.000 2.406 92 I HA 0.556 4.726 4.170 0.000 0.000 0.293 92 I C 0.094 176.197 176.117 -0.023 0.000 1.101 92 I CA -0.681 60.605 61.300 -0.023 0.000 1.334 92 I CB -0.498 nan 38.000 nan 0.000 1.421 92 I HN 0.481 nan 8.210 nan 0.000 0.513 93 V N 6.686 126.589 119.914 -0.019 0.000 2.370 93 V HA 0.489 4.609 4.120 0.000 0.000 0.283 93 V C 0.180 176.259 176.094 -0.025 0.000 1.023 93 V CA -0.763 61.526 62.300 -0.018 0.000 0.857 93 V CB 1.166 32.983 31.823 -0.010 0.000 0.985 93 V HN 0.671 nan 8.190 nan 0.000 0.443 94 V N 5.134 125.031 119.914 -0.029 0.000 2.370 94 V HA 0.567 4.687 4.120 0.000 0.000 0.283 94 V C 0.373 176.448 176.094 -0.030 0.000 1.023 94 V CA -0.179 62.099 62.300 -0.036 0.000 0.857 94 V CB 1.524 33.322 31.823 -0.043 0.000 0.985 94 V HN 1.028 nan 8.190 nan 0.000 0.443 95 S N 3.413 119.092 115.700 -0.035 0.000 2.786 95 S HA 0.959 5.429 4.470 0.000 0.000 0.307 95 S C -0.210 174.362 174.600 -0.047 0.000 1.121 95 S CA -0.427 57.753 58.200 -0.033 0.000 0.975 95 S CB 2.063 65.246 63.200 -0.029 0.000 1.220 95 S HN 1.191 nan 8.310 nan 0.000 0.550 96 S N -0.609 115.064 115.700 -0.045 0.000 2.556 96 S HA 0.582 5.052 4.470 0.000 0.000 0.280 96 S C -2.009 172.558 174.600 -0.056 0.000 1.141 96 S CA -0.867 57.297 58.200 -0.060 0.000 0.883 96 S CB 1.558 64.732 63.200 -0.044 0.000 1.103 96 S HN 0.674 nan 8.310 nan 0.000 0.453 97 E N 1.906 122.058 120.200 -0.079 0.000 2.256 97 E HA 0.498 4.848 4.350 0.000 0.000 0.267 97 E C -0.562 176.001 176.600 -0.063 0.000 0.892 97 E CA -0.740 55.624 56.400 -0.060 0.000 0.775 97 E CB 2.043 31.714 29.700 -0.048 0.000 1.207 97 E HN 0.696 nan 8.360 nan 0.000 0.420 98 L N 0.888 122.071 121.223 -0.067 0.000 2.436 98 L HA 0.226 4.566 4.340 0.000 0.000 0.265 98 L C 0.491 177.365 176.870 0.007 0.000 1.168 98 L CA -0.662 54.129 54.840 -0.082 0.000 0.815 98 L CB 0.601 42.533 42.059 -0.212 0.000 1.109 98 L HN 0.228 nan 8.230 nan 0.000 0.462 99 V N 3.446 123.379 119.914 0.031 0.000 2.306 99 V HA 0.203 4.323 4.120 0.000 0.000 0.286 99 V C 0.188 176.470 176.094 0.313 0.000 1.404 99 V CA -0.089 62.281 62.300 0.117 0.000 1.467 99 V CB -0.485 31.337 31.823 -0.001 0.000 1.459 99 V HN 0.705 nan 8.190 nan 0.000 0.518 100 M N -0.105 119.644 119.600 0.248 0.000 2.591 100 M HA 0.653 5.133 4.480 0.000 0.000 0.306 100 M C -2.459 173.901 176.300 0.100 0.000 1.190 100 M CA -1.934 53.491 55.300 0.209 0.000 0.889 100 M CB 2.115 34.710 32.600 -0.008 0.000 1.728 100 M HN -0.164 nan 8.290 nan 0.000 0.458 101 P HA -0.227 nan 4.420 nan 0.000 0.215 101 P C 1.228 178.450 177.300 -0.130 0.000 1.163 101 P CA 1.774 64.736 63.100 -0.230 0.000 0.894 101 P CB -0.318 31.056 31.700 -0.543 0.000 0.791 102 Y N 0.542 120.589 120.300 -0.422 0.000 2.228 102 Y HA -0.268 4.282 4.550 0.000 0.000 0.285 102 Y C 1.942 177.785 175.900 -0.094 0.000 1.178 102 Y CA 2.380 60.331 58.100 -0.250 0.000 1.202 102 Y CB -0.954 37.287 38.460 -0.365 0.000 0.974 102 Y HN 0.080 nan 8.280 nan 0.000 0.527 103 T N -4.874 109.753 114.554 0.122 0.000 3.023 103 T HA 0.038 4.388 4.350 0.000 0.000 0.249 103 T C 1.870 176.623 174.700 0.089 0.000 1.050 103 T CA 0.613 62.780 62.100 0.111 0.000 1.088 103 T CB -0.806 68.118 68.868 0.093 0.000 0.946 103 T HN 0.088 nan 8.240 nan 0.000 0.480 104 V N 1.938 121.915 119.914 0.104 0.000 2.233 104 V HA 0.104 4.224 4.120 0.000 0.000 0.252 104 V C 1.605 177.783 176.094 0.141 0.000 1.063 104 V CA 1.972 64.354 62.300 0.137 0.000 1.032 104 V CB -1.200 30.669 31.823 0.077 0.000 0.645 104 V HN 0.904 nan 8.190 nan 0.000 0.446 105 G N -2.582 106.290 108.800 0.121 0.000 2.623 105 G HA2 0.426 4.386 3.960 0.000 0.000 0.290 105 G HA3 0.426 4.386 3.960 0.000 0.000 0.290 105 G C 0.367 175.328 174.900 0.102 0.000 1.437 105 G CA 0.382 45.565 45.100 0.139 0.000 0.798 105 G HN 0.174 nan 8.290 nan 0.000 0.488 106 T N -2.619 111.997 114.554 0.103 0.000 2.821 106 T HA -0.155 4.195 4.350 0.000 0.000 0.267 106 T C 1.840 176.612 174.700 0.121 0.000 1.046 106 T CA 1.831 63.967 62.100 0.061 0.000 1.139 106 T CB -0.224 68.683 68.868 0.065 0.000 0.871 106 T HN 0.488 nan 8.240 nan 0.000 0.454 107 W N 1.538 122.887 121.300 0.082 0.000 2.354 107 W HA 0.065 4.725 4.660 0.000 0.000 0.315 107 W C 2.053 178.636 176.519 0.107 0.000 1.206 107 W CA 0.778 58.186 57.345 0.104 0.000 1.290 107 W CB -0.723 28.839 29.460 0.171 0.000 1.152 107 W HN 0.209 nan 8.180 nan 0.000 0.489 108 L N 1.599 123.010 121.223 0.314 0.000 2.083 108 L HA -0.129 4.211 4.340 0.000 0.000 0.209 108 L C 2.688 179.525 176.870 -0.056 0.000 1.083 108 L CA 2.341 57.237 54.840 0.093 0.000 0.752 108 L CB -1.134 40.994 42.059 0.116 0.000 0.899 108 L HN 0.094 nan 8.230 nan 0.000 0.433 109 R N -0.600 119.879 120.500 -0.036 0.000 2.103 109 R HA -0.188 4.152 4.340 0.000 0.000 0.242 109 R C 2.121 178.392 176.300 -0.048 0.000 1.142 109 R CA 1.725 57.791 56.100 -0.058 0.000 0.960 109 R CB -0.858 29.295 30.300 -0.246 0.000 0.858 109 R HN 0.554 nan 8.270 nan 0.000 0.439 110 G N 0.116 108.825 108.800 -0.153 0.000 2.402 110 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 110 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 110 G C 1.444 176.216 174.900 -0.212 0.000 1.162 110 G CA 1.040 46.027 45.100 -0.188 0.000 0.777 110 G HN 0.365 nan 8.290 nan 0.000 0.539 111 V N -0.917 118.810 119.914 -0.313 0.000 2.302 111 V HA 0.225 4.345 4.120 0.000 0.000 0.243 111 V C 2.944 179.084 176.094 0.076 0.000 1.036 111 V CA 1.726 63.919 62.300 -0.180 0.000 1.020 111 V CB -1.115 30.474 31.823 -0.389 0.000 0.657 111 V HN 0.361 nan 8.190 nan 0.000 0.453 112 A N 0.699 123.525 122.820 0.010 0.000 2.131 112 A HA 0.050 4.370 4.320 0.000 0.000 0.220 112 A C 2.359 179.903 177.584 -0.066 0.000 1.158 112 A CA 2.147 54.237 52.037 0.089 0.000 0.665 112 A CB -0.954 18.088 19.000 0.069 0.000 0.795 112 A HN 1.066 nan 8.150 nan 0.000 0.460 113 A N 0.165 122.776 122.820 -0.349 0.000 2.066 113 A HA -0.116 4.204 4.320 0.000 0.000 0.218 113 A C 1.683 179.008 177.584 -0.432 0.000 1.157 113 A CA 1.177 52.693 52.037 -0.868 0.000 0.670 113 A CB -0.669 18.004 19.000 -0.544 0.000 0.804 113 A HN 0.733 nan 8.150 nan 0.000 0.453 114 N N -1.358 117.215 118.700 -0.211 0.000 2.550 114 N HA -0.049 4.691 4.740 0.000 0.000 0.186 114 N C -0.560 174.671 175.510 -0.465 0.000 1.110 114 N CA 0.149 52.972 53.050 -0.379 0.000 0.912 114 N CB 0.088 38.221 38.487 -0.591 0.000 0.968 114 N HN 0.575 nan 8.380 nan 0.000 0.448 115 W N 0.255 121.446 121.300 -0.183 0.000 2.702 115 W HA 0.244 4.904 4.660 0.000 0.000 0.331 115 W C 0.740 177.218 176.519 -0.069 0.000 1.049 115 W CA -0.779 56.509 57.345 -0.095 0.000 1.230 115 W CB 1.573 31.010 29.460 -0.038 0.000 1.408 115 W HN -0.097 nan 8.180 nan 0.000 0.492 116 S N 1.798 117.598 115.700 0.166 0.000 2.356 116 S HA -0.110 4.360 4.470 0.000 0.000 0.223 116 S C 0.683 175.435 174.600 0.253 0.000 1.032 116 S CA 1.233 59.519 58.200 0.144 0.000 1.005 116 S CB 0.107 63.354 63.200 0.078 0.000 0.867 116 S HN 0.328 nan 8.310 nan 0.000 0.449 117 K N -0.375 120.186 120.400 0.268 0.000 2.349 117 K HA 0.612 4.932 4.320 0.000 0.000 0.243 117 K C -1.242 175.642 176.600 0.472 0.000 1.058 117 K CA -0.810 55.688 56.287 0.352 0.000 0.871 117 K CB 1.874 34.482 32.500 0.180 0.000 1.337 117 K HN 0.304 nan 8.250 nan 0.000 0.469 118 Y N -2.912 117.547 120.300 0.264 0.000 2.788 118 Y HA 0.608 5.158 4.550 0.000 0.000 0.335 118 Y C -1.334 174.687 175.900 0.202 0.000 1.287 118 Y CA -1.209 57.011 58.100 0.199 0.000 1.068 118 Y CB 1.355 39.732 38.460 -0.137 0.000 1.340 118 Y HN 0.467 nan 8.280 nan 0.000 0.449 119 S N 0.133 115.729 115.700 -0.174 0.000 2.603 119 S HA 0.440 4.910 4.470 0.000 0.000 0.274 119 S C -2.057 172.391 174.600 -0.252 0.000 1.168 119 S CA -0.642 57.246 58.200 -0.520 0.000 0.963 119 S CB 0.331 62.887 63.200 -1.073 0.000 1.078 119 S HN 0.685 nan 8.310 nan 0.000 0.477 120 W N 4.840 126.074 121.300 -0.109 0.000 2.216 120 W HA 0.367 5.027 4.660 0.000 0.000 0.326 120 W C 1.180 177.647 176.519 -0.086 0.000 1.319 120 W CA -0.521 56.802 57.345 -0.037 0.000 1.213 120 W CB 0.645 30.076 29.460 -0.048 0.000 1.171 120 W HN 0.587 nan 8.180 nan 0.000 0.557 121 L N 2.247 123.628 121.223 0.262 0.000 2.685 121 L HA 0.198 4.538 4.340 0.000 0.000 0.235 121 L C 0.495 177.417 176.870 0.087 0.000 1.070 121 L CA 0.475 55.381 54.840 0.109 0.000 0.888 121 L CB 0.468 42.579 42.059 0.087 0.000 1.203 121 L HN 0.393 nan 8.230 nan 0.000 0.499 122 S N -0.191 115.576 115.700 0.112 0.000 2.561 122 S HA 0.406 4.876 4.470 0.000 0.000 0.292 122 S C -1.279 173.287 174.600 -0.057 0.000 1.107 122 S CA -0.458 57.748 58.200 0.010 0.000 0.969 122 S CB 1.069 64.269 63.200 -0.002 0.000 1.150 122 S HN -0.166 nan 8.310 nan 0.000 0.451 123 V N 5.594 125.395 119.914 -0.189 0.000 2.540 123 V HA 0.749 4.869 4.120 0.000 0.000 0.302 123 V C 0.010 175.953 176.094 -0.252 0.000 1.035 123 V CA -0.754 61.335 62.300 -0.352 0.000 0.873 123 V CB 1.720 33.145 31.823 -0.663 0.000 0.992 123 V HN 0.833 nan 8.190 nan 0.000 0.428 124 R N 3.814 124.131 120.500 -0.305 0.000 2.510 124 R HA 0.481 4.821 4.340 0.000 0.000 0.294 124 R C -2.159 174.006 176.300 -0.224 0.000 1.056 124 R CA -0.571 55.406 56.100 -0.206 0.000 0.918 124 R CB 1.316 31.448 30.300 -0.279 0.000 1.187 124 R HN 0.620 nan 8.270 nan 0.000 0.437 125 Y N 2.326 122.618 120.300 -0.013 0.000 2.326 125 Y HA 0.348 4.898 4.550 0.000 0.000 0.337 125 Y C 0.089 176.008 175.900 0.031 0.000 1.023 125 Y CA -0.123 57.989 58.100 0.020 0.000 1.143 125 Y CB 2.366 40.838 38.460 0.021 0.000 1.183 125 Y HN 0.453 nan 8.280 nan 0.000 0.485 126 T N 3.397 118.087 114.554 0.228 0.000 2.841 126 T HA 0.220 4.570 4.350 0.000 0.000 0.283 126 T C -1.512 173.357 174.700 0.281 0.000 1.000 126 T CA -0.742 61.493 62.100 0.226 0.000 0.977 126 T CB 0.797 69.800 68.868 0.225 0.000 0.979 126 T HN 0.403 nan 8.240 nan 0.000 0.446 127 Y N 4.041 124.406 120.300 0.108 0.000 2.320 127 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 127 Y C -0.937 175.018 175.900 0.092 0.000 1.055 127 Y CA -1.403 56.752 58.100 0.092 0.000 1.143 127 Y CB 0.502 38.965 38.460 0.005 0.000 1.193 127 Y HN 0.422 nan 8.280 nan 0.000 0.477 128 I N 8.901 129.158 120.570 -0.522 0.000 2.466 128 I HA 0.318 4.489 4.170 0.000 0.000 0.289 128 I C -2.440 173.276 176.117 -0.667 0.000 1.026 128 I CA -2.540 58.511 61.300 -0.416 0.000 1.078 128 I CB 1.959 39.895 38.000 -0.107 0.000 1.249 128 I HN 0.521 nan 8.210 nan 0.000 0.429 129 P HA 0.232 nan 4.420 nan 0.000 0.274 129 P C -0.022 177.223 177.300 -0.091 0.000 1.256 129 P CA -0.148 62.803 63.100 -0.248 0.000 0.795 129 P CB 1.240 32.921 31.700 -0.032 0.000 1.038 130 S N -2.462 113.234 115.700 -0.006 0.000 3.041 130 S HA 0.188 4.658 4.470 0.000 0.000 0.244 130 S C 0.310 174.939 174.600 0.049 0.000 0.837 130 S CA -0.554 57.657 58.200 0.019 0.000 1.206 130 S CB -1.488 61.720 63.200 0.013 0.000 1.218 130 S HN 0.715 nan 8.310 nan 0.000 0.591 131 C N 0.061 119.411 119.300 0.084 0.000 2.822 131 C HA 0.967 5.427 4.460 0.000 0.000 0.341 131 C C -2.814 172.233 174.990 0.096 0.000 1.301 131 C CA -1.944 57.131 59.018 0.095 0.000 1.706 131 C CB 0.069 27.887 27.740 0.129 0.000 2.178 131 C HN 0.272 nan 8.230 nan 0.000 0.481 132 P HA 0.286 nan 4.420 nan 0.000 0.276 132 P C 0.774 178.067 177.300 -0.011 0.000 1.244 132 P CA -0.195 62.914 63.100 0.014 0.000 0.801 132 P CB 0.836 32.535 31.700 -0.003 0.000 1.006 133 S N -0.949 114.655 115.700 -0.159 0.000 2.474 133 S HA -0.117 4.353 4.470 0.000 0.000 0.235 133 S C 1.435 175.821 174.600 -0.356 0.000 0.997 133 S CA 0.985 58.899 58.200 -0.477 0.000 0.949 133 S CB -1.121 61.723 63.200 -0.594 0.000 0.766 133 S HN 0.483 nan 8.310 nan 0.000 0.517 134 S N 0.582 116.190 115.700 -0.154 0.000 2.701 134 S HA 0.130 4.600 4.470 0.000 0.000 0.220 134 S C 0.272 174.872 174.600 0.000 0.000 0.954 134 S CA -0.394 57.759 58.200 -0.079 0.000 0.936 134 S CB -0.701 62.466 63.200 -0.055 0.000 0.777 134 S HN 0.376 nan 8.310 nan 0.000 0.518 135 T N 3.153 117.740 114.554 0.056 0.000 2.733 135 T HA 0.656 5.006 4.350 0.000 0.000 0.294 135 T C 0.190 174.999 174.700 0.182 0.000 0.956 135 T CA -0.352 61.821 62.100 0.122 0.000 0.987 135 T CB 1.212 70.172 68.868 0.153 0.000 0.920 135 T HN 0.473 nan 8.240 nan 0.000 0.470 136 A N 2.917 125.811 122.820 0.124 0.000 2.354 136 A HA 0.862 5.183 4.320 0.000 0.000 0.269 136 A C 0.799 178.445 177.584 0.104 0.000 1.109 136 A CA 0.080 52.191 52.037 0.123 0.000 0.800 136 A CB 0.024 19.072 19.000 0.080 0.000 1.045 136 A HN 1.339 nan 8.150 nan 0.000 0.489 137 G N -0.139 108.715 108.800 0.090 0.000 2.326 137 G HA2 0.553 4.513 3.960 0.000 0.000 0.413 137 G HA3 0.553 4.513 3.960 0.000 0.000 0.413 137 G C -0.726 174.168 174.900 -0.010 0.000 1.444 137 G CA -0.145 44.982 45.100 0.045 0.000 1.002 137 G HN 2.063 nan 8.290 nan 0.000 0.649 138 S N -0.756 114.924 115.700 -0.034 0.000 2.549 138 S HA 0.815 5.285 4.470 0.000 0.000 0.280 138 S C -0.657 173.842 174.600 -0.168 0.000 1.109 138 S CA -0.749 57.368 58.200 -0.137 0.000 0.905 138 S CB 2.260 65.400 63.200 -0.101 0.000 1.081 138 S HN 1.554 nan 8.310 nan 0.000 0.477 139 I N 2.115 122.458 120.570 -0.379 0.000 2.562 139 I HA 0.572 4.743 4.170 0.000 0.000 0.301 139 I C -1.036 174.780 176.117 -0.501 0.000 1.003 139 I CA -0.658 60.422 61.300 -0.367 0.000 1.127 139 I CB 1.353 38.979 38.000 -0.623 0.000 1.304 139 I HN 0.804 nan 8.210 nan 0.000 0.446 140 H N 7.327 126.276 119.070 -0.202 0.000 2.768 140 H HA 0.577 5.133 4.556 0.000 0.000 0.371 140 H C -1.159 174.066 175.328 -0.173 0.000 1.151 140 H CA -0.909 55.043 56.048 -0.159 0.000 1.165 140 H CB 2.381 32.159 29.762 0.027 0.000 1.722 140 H HN 0.441 nan 8.280 nan 0.000 0.543 141 M N 1.171 120.704 119.600 -0.110 0.000 2.484 141 M HA 0.546 5.026 4.480 0.000 0.000 0.289 141 M C -0.252 175.930 176.300 -0.196 0.000 1.206 141 M CA -0.638 54.543 55.300 -0.199 0.000 0.892 141 M CB 3.358 35.785 32.600 -0.290 0.000 1.712 141 M HN 0.847 nan 8.290 nan 0.000 0.462 142 G N 1.117 109.723 108.800 -0.323 0.000 2.559 142 G HA2 0.753 4.713 3.960 0.000 0.000 0.291 142 G HA3 0.753 4.713 3.960 0.000 0.000 0.291 142 G C -2.353 172.266 174.900 -0.468 0.000 1.424 142 G CA -0.535 44.377 45.100 -0.313 0.000 0.786 142 G HN 0.429 nan 8.290 nan 0.000 0.485 143 F N -0.042 119.897 119.950 -0.017 0.000 2.546 143 F HA 0.688 5.216 4.527 0.000 0.000 0.320 143 F C 0.441 176.149 175.800 -0.154 0.000 1.076 143 F CA -0.686 57.222 58.000 -0.153 0.000 0.928 143 F CB 2.501 41.385 39.000 -0.193 0.000 1.189 143 F HN 0.260 nan 8.300 nan 0.000 0.465 144 Q N 1.024 120.758 119.800 -0.111 0.000 2.394 144 Q HA 0.351 4.691 4.340 0.000 0.000 0.273 144 Q C -0.994 174.800 176.000 -0.343 0.000 1.089 144 Q CA -0.597 55.165 55.803 -0.069 0.000 0.812 144 Q CB 2.619 31.350 28.738 -0.012 0.000 1.353 144 Q HN 0.765 nan 8.270 nan 0.000 0.438 145 Y N -0.828 119.516 120.300 0.074 0.000 2.467 145 Y HA 0.094 4.644 4.550 0.000 0.000 0.259 145 Y C 0.276 176.216 175.900 0.067 0.000 1.084 145 Y CA -0.271 57.864 58.100 0.060 0.000 1.275 145 Y CB 0.929 39.417 38.460 0.045 0.000 1.208 145 Y HN 0.521 nan 8.280 nan 0.000 0.511 146 D N 0.534 121.046 120.400 0.186 0.000 2.485 146 D HA 0.122 4.762 4.640 0.000 0.000 0.221 146 D C 1.185 177.544 176.300 0.099 0.000 1.112 146 D CA 0.006 54.085 54.000 0.131 0.000 0.911 146 D CB 0.521 41.385 40.800 0.106 0.000 1.019 146 D HN -0.028 nan 8.370 nan 0.000 0.516 147 M N 2.252 121.915 119.600 0.104 0.000 2.413 147 M HA -0.190 4.290 4.480 0.000 0.000 0.258 147 M C 1.589 177.936 176.300 0.079 0.000 1.081 147 M CA 0.868 56.230 55.300 0.103 0.000 1.047 147 M CB -1.132 31.559 32.600 0.152 0.000 1.390 147 M HN 0.520 nan 8.290 nan 0.000 0.438 148 A N -0.823 122.036 122.820 0.065 0.000 2.132 148 A HA -0.002 4.318 4.320 0.000 0.000 0.213 148 A C 0.722 178.330 177.584 0.040 0.000 1.154 148 A CA 0.162 52.225 52.037 0.045 0.000 0.753 148 A CB -0.172 18.850 19.000 0.037 0.000 0.826 148 A HN 0.309 nan 8.150 nan 0.000 0.469 149 D N 0.838 121.266 120.400 0.047 0.000 2.368 149 D HA 0.237 4.877 4.640 0.000 0.000 0.240 149 D C 0.120 176.439 176.300 0.030 0.000 1.169 149 D CA 0.629 54.653 54.000 0.040 0.000 0.906 149 D CB 0.417 41.246 40.800 0.050 0.000 1.187 149 D HN 0.102 nan 8.370 nan 0.000 0.435 150 T N 0.440 115.006 114.554 0.021 0.000 2.884 150 T HA 0.225 4.575 4.350 0.000 0.000 0.298 150 T C 0.349 175.055 174.700 0.009 0.000 0.998 150 T CA -0.697 61.412 62.100 0.014 0.000 1.124 150 T CB 0.808 69.680 68.868 0.007 0.000 0.931 150 T HN 0.005 nan 8.240 nan 0.000 0.531 151 V N 6.277 126.194 119.914 0.006 0.000 2.529 151 V HA 0.112 4.232 4.120 0.000 0.000 0.292 151 V C -1.782 174.304 176.094 -0.013 0.000 1.028 151 V CA -1.531 60.767 62.300 -0.003 0.000 1.074 151 V CB -0.252 31.568 31.823 -0.004 0.000 0.958 151 V HN 0.766 nan 8.190 nan 0.000 0.481 152 P HA -0.082 nan 4.420 nan 0.000 0.261 152 P C 0.544 177.822 177.300 -0.038 0.000 1.158 152 P CA 0.550 63.630 63.100 -0.034 0.000 0.758 152 P CB 0.533 32.204 31.700 -0.047 0.000 0.763 153 V N 2.265 122.156 119.914 -0.039 0.000 3.125 153 V HA 0.060 4.180 4.120 0.000 0.000 0.249 153 V C 0.496 176.561 176.094 -0.050 0.000 1.113 153 V CA 1.587 63.865 62.300 -0.037 0.000 1.106 153 V CB 0.116 31.922 31.823 -0.028 0.000 0.768 153 V HN 0.689 nan 8.190 nan 0.000 0.468 154 S N -1.405 114.258 115.700 -0.062 0.000 2.526 154 S HA 0.396 4.866 4.470 0.000 0.000 0.293 154 S C 0.478 175.011 174.600 -0.113 0.000 1.092 154 S CA 0.247 58.400 58.200 -0.079 0.000 0.980 154 S CB 1.427 64.585 63.200 -0.070 0.000 1.048 154 S HN 0.167 nan 8.310 nan 0.000 0.483 155 V N 2.626 122.450 119.914 -0.150 0.000 2.688 155 V HA -0.199 3.921 4.120 0.000 0.000 0.256 155 V C 1.696 177.656 176.094 -0.223 0.000 1.084 155 V CA 2.384 64.547 62.300 -0.230 0.000 1.103 155 V CB -1.425 30.183 31.823 -0.359 0.000 0.688 155 V HN 0.899 nan 8.190 nan 0.000 0.480 156 N N 0.420 119.020 118.700 -0.166 0.000 2.025 156 N HA -0.212 4.528 4.740 0.000 0.000 0.194 156 N C 1.796 177.202 175.510 -0.174 0.000 1.044 156 N CA 2.182 55.138 53.050 -0.157 0.000 0.851 156 N CB -0.434 37.990 38.487 -0.105 0.000 1.036 156 N HN 0.625 nan 8.380 nan 0.000 0.422 157 Q N 0.276 119.999 119.800 -0.129 0.000 2.152 157 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 157 Q C 2.107 178.026 176.000 -0.136 0.000 0.985 157 Q CA 0.874 56.611 55.803 -0.110 0.000 0.863 157 Q CB -0.325 28.369 28.738 -0.073 0.000 0.904 157 Q HN 0.416 nan 8.270 nan 0.000 0.422 158 L N 1.220 122.350 121.223 -0.155 0.000 2.131 158 L HA -0.156 4.184 4.340 0.000 0.000 0.210 158 L C 2.171 178.868 176.870 -0.289 0.000 1.092 158 L CA 1.428 56.182 54.840 -0.143 0.000 0.759 158 L CB -0.227 41.771 42.059 -0.102 0.000 0.903 158 L HN 0.275 nan 8.230 nan 0.000 0.435 159 S N -1.999 113.361 115.700 -0.567 0.000 2.660 159 S HA -0.064 4.406 4.470 0.000 0.000 0.228 159 S C 1.133 175.395 174.600 -0.564 0.000 0.966 159 S CA 0.785 58.269 58.200 -1.194 0.000 0.940 159 S CB -0.656 61.924 63.200 -1.034 0.000 0.773 159 S HN 0.604 nan 8.310 nan 0.000 0.535 160 N N 0.422 118.960 118.700 -0.270 0.000 2.454 160 N HA 0.287 5.027 4.740 0.000 0.000 0.177 160 N C -0.042 175.453 175.510 -0.025 0.000 1.049 160 N CA -0.183 52.797 53.050 -0.116 0.000 0.887 160 N CB -0.010 38.430 38.487 -0.079 0.000 1.095 160 N HN 0.313 nan 8.380 nan 0.000 0.446 161 L N 1.818 123.039 121.223 -0.002 0.000 2.503 161 L HA 0.016 4.356 4.340 0.000 0.000 0.287 161 L C 1.086 178.044 176.870 0.147 0.000 1.252 161 L CA -0.082 54.811 54.840 0.088 0.000 0.835 161 L CB 0.200 42.309 42.059 0.083 0.000 1.099 161 L HN 0.203 nan 8.230 nan 0.000 0.516 162 R N 1.601 122.236 120.500 0.225 0.000 2.522 162 R HA 0.086 4.427 4.340 0.000 0.000 0.284 162 R C 0.736 177.201 176.300 0.275 0.000 1.032 162 R CA 0.964 57.218 56.100 0.257 0.000 1.049 162 R CB 0.169 30.672 30.300 0.339 0.000 0.956 162 R HN 0.905 nan 8.270 nan 0.000 0.422 163 G N 3.550 112.473 108.800 0.205 0.000 2.212 163 G HA2 -0.322 3.638 3.960 0.000 0.000 0.255 163 G HA3 -0.322 3.638 3.960 0.000 0.000 0.255 163 G C -0.227 174.695 174.900 0.036 0.000 1.062 163 G CA 0.308 45.490 45.100 0.137 0.000 0.815 163 G HN 0.708 nan 8.290 nan 0.000 0.497 164 Y N 0.529 120.813 120.300 -0.027 0.000 2.497 164 Y HA 0.455 5.005 4.550 0.000 0.000 0.334 164 Y C 0.591 176.460 175.900 -0.051 0.000 1.199 164 Y CA -0.009 58.061 58.100 -0.050 0.000 1.425 164 Y CB 1.033 39.484 38.460 -0.014 0.000 1.291 164 Y HN 0.938 nan 8.280 nan 0.000 0.562 165 V N 1.932 121.313 119.914 -0.888 0.000 3.048 165 V HA 0.790 4.910 4.120 0.000 0.000 0.303 165 V C -0.959 174.624 176.094 -0.852 0.000 1.214 165 V CA -0.622 61.249 62.300 -0.715 0.000 0.984 165 V CB 1.484 33.097 31.823 -0.350 0.000 1.054 165 V HN 0.822 nan 8.190 nan 0.000 0.430 166 S N 1.044 116.354 115.700 -0.650 0.000 2.563 166 S HA 0.881 5.351 4.470 0.000 0.000 0.279 166 S C -0.375 173.958 174.600 -0.446 0.000 1.155 166 S CA 0.328 58.144 58.200 -0.640 0.000 0.928 166 S CB 1.257 63.992 63.200 -0.776 0.000 1.107 166 S HN 2.230 nan 8.310 nan 0.000 0.462 167 G N 2.244 110.781 108.800 -0.438 0.000 2.708 167 G HA2 0.580 4.540 3.960 0.000 0.000 0.289 167 G HA3 0.580 4.540 3.960 0.000 0.000 0.289 167 G C -1.854 172.817 174.900 -0.381 0.000 1.416 167 G CA -0.702 44.186 45.100 -0.354 0.000 0.829 167 G HN 0.600 nan 8.290 nan 0.000 0.480 168 Q N 0.229 119.766 119.800 -0.438 0.000 2.313 168 Q HA 0.261 4.601 4.340 0.000 0.000 0.266 168 Q C 1.686 177.383 176.000 -0.505 0.000 0.989 168 Q CA -0.055 55.449 55.803 -0.499 0.000 0.890 168 Q CB 1.665 29.960 28.738 -0.738 0.000 1.200 168 Q HN 0.805 nan 8.270 nan 0.000 0.396 169 V N 0.635 120.406 119.914 -0.239 0.000 2.909 169 V HA -0.199 3.921 4.120 0.000 0.000 0.265 169 V C 0.882 177.075 176.094 0.165 0.000 1.128 169 V CA 1.771 64.076 62.300 0.007 0.000 1.149 169 V CB -0.975 30.899 31.823 0.084 0.000 0.725 169 V HN 0.956 nan 8.190 nan 0.000 0.511 170 W N 1.277 122.645 121.300 0.114 0.000 3.103 170 W HA 0.477 5.137 4.660 0.000 0.000 0.325 170 W C 0.759 177.312 176.519 0.056 0.000 1.170 170 W CA 0.172 57.562 57.345 0.076 0.000 1.712 170 W CB -0.918 28.566 29.460 0.039 0.000 1.068 170 W HN 0.465 nan 8.180 nan 0.000 0.592 171 S N 0.324 115.724 115.700 -0.499 0.000 2.690 171 S HA 0.684 5.154 4.470 0.000 0.000 0.285 171 S C 1.161 175.687 174.600 -0.123 0.000 1.135 171 S CA 0.372 58.326 58.200 -0.410 0.000 1.020 171 S CB 1.180 63.890 63.200 -0.816 0.000 1.159 171 S HN 0.729 nan 8.310 nan 0.000 0.534 172 G N -0.175 108.565 108.800 -0.099 0.000 2.157 172 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 172 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 172 G C 0.917 175.783 174.900 -0.057 0.000 0.979 172 G CA 0.435 45.504 45.100 -0.051 0.000 0.650 172 G HN 0.862 nan 8.290 nan 0.000 0.529 173 S N 0.260 115.939 115.700 -0.036 0.000 2.407 173 S HA -0.097 4.373 4.470 0.000 0.000 0.235 173 S C 2.679 177.226 174.600 -0.088 0.000 1.036 173 S CA 2.128 60.301 58.200 -0.045 0.000 1.013 173 S CB -0.317 62.885 63.200 0.003 0.000 0.820 173 S HN 1.600 nan 8.310 nan 0.000 0.476 174 A N 1.194 123.957 122.820 -0.095 0.000 2.066 174 A HA 0.215 4.535 4.320 0.000 0.000 0.218 174 A C 2.244 179.683 177.584 -0.241 0.000 1.157 174 A CA 1.239 53.189 52.037 -0.145 0.000 0.670 174 A CB -1.044 17.882 19.000 -0.123 0.000 0.804 174 A HN 0.522 nan 8.150 nan 0.000 0.453 175 G N -0.113 108.564 108.800 -0.206 0.000 2.498 175 G HA2 -0.133 3.827 3.960 0.000 0.000 0.219 175 G HA3 -0.133 3.827 3.960 0.000 0.000 0.219 175 G C 1.335 176.046 174.900 -0.314 0.000 1.119 175 G CA 0.978 45.918 45.100 -0.266 0.000 0.766 175 G HN 0.472 nan 8.290 nan 0.000 0.552 176 L N 1.760 122.833 121.223 -0.250 0.000 2.103 176 L HA -0.242 4.098 4.340 0.000 0.000 0.215 176 L C 2.921 179.636 176.870 -0.257 0.000 1.080 176 L CA 2.121 56.816 54.840 -0.243 0.000 0.764 176 L CB -0.818 41.121 42.059 -0.200 0.000 0.890 176 L HN 0.481 nan 8.230 nan 0.000 0.435 177 c N -2.147 116.251 118.600 -0.337 0.000 2.421 177 c HA -0.089 4.481 4.570 0.000 0.000 0.296 177 c C 2.329 176.286 174.090 -0.222 0.000 1.470 177 c CA -0.117 56.029 56.329 -0.305 0.000 1.779 177 c CB -2.127 40.173 42.510 -0.349 0.000 1.715 177 c HN 0.491 nan 8.230 nan 0.000 0.564 178 F N 1.141 121.017 119.950 -0.124 0.000 2.473 178 F HA 0.324 4.851 4.527 0.000 0.000 0.294 178 F C 2.246 177.944 175.800 -0.170 0.000 1.103 178 F CA 0.208 58.133 58.000 -0.125 0.000 1.442 178 F CB -0.503 38.435 39.000 -0.104 0.000 1.097 178 F HN 0.192 nan 8.300 nan 0.000 0.547 179 I N 0.271 120.812 120.570 -0.049 0.000 2.400 179 I HA -0.182 3.988 4.170 0.000 0.000 0.248 179 I C 1.650 177.653 176.117 -0.189 0.000 1.109 179 I CA 1.358 62.546 61.300 -0.187 0.000 1.425 179 I CB -0.514 37.261 38.000 -0.375 0.000 1.094 179 I HN 0.177 nan 8.210 nan 0.000 0.425 180 N N 0.999 119.601 118.700 -0.163 0.000 2.336 180 N HA 0.065 4.805 4.740 0.000 0.000 0.189 180 N C 1.326 176.776 175.510 -0.099 0.000 1.113 180 N CA 0.542 53.510 53.050 -0.137 0.000 0.858 180 N CB 0.346 38.756 38.487 -0.128 0.000 0.970 180 N HN 0.298 nan 8.380 nan 0.000 0.471 181 G N 1.453 110.206 108.800 -0.079 0.000 2.283 181 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 181 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 181 G C 0.285 175.160 174.900 -0.041 0.000 1.029 181 G CA 0.991 46.065 45.100 -0.044 0.000 0.840 181 G HN 0.692 nan 8.290 nan 0.000 0.505 182 T N -3.855 110.665 114.554 -0.058 0.000 2.852 182 T HA 0.767 5.117 4.350 0.000 0.000 0.281 182 T C 0.783 175.453 174.700 -0.049 0.000 0.993 182 T CA 0.540 62.607 62.100 -0.055 0.000 0.933 182 T CB 0.921 69.748 68.868 -0.069 0.000 1.187 182 T HN 1.534 nan 8.240 nan 0.000 0.559 183 R N -0.675 119.797 120.500 -0.046 0.000 2.449 183 R HA 0.458 4.798 4.340 0.000 0.000 0.296 183 R C 0.343 176.604 176.300 -0.065 0.000 1.047 183 R CA -0.549 55.527 56.100 -0.041 0.000 1.018 183 R CB -1.598 28.681 30.300 -0.033 0.000 0.962 183 R HN 0.856 nan 8.270 nan 0.000 0.428 184 c N 2.150 120.713 118.600 -0.062 0.000 2.401 184 c HA 0.765 5.335 4.570 0.000 0.000 0.365 184 c C 1.922 175.966 174.090 -0.077 0.000 1.250 184 c CA 0.450 56.715 56.329 -0.106 0.000 2.131 184 c CB 1.097 43.540 42.510 -0.112 0.000 2.445 184 c HN 1.106 nan 8.230 nan 0.000 0.550 185 S N 1.164 116.806 115.700 -0.096 0.000 2.965 185 S HA 0.324 4.794 4.470 0.000 0.000 0.165 185 S C 0.047 174.612 174.600 -0.059 0.000 0.735 185 S CA 0.307 58.468 58.200 -0.066 0.000 0.985 185 S CB -0.314 62.847 63.200 -0.065 0.000 0.675 185 S HN 0.784 nan 8.310 nan 0.000 0.592 186 D N 1.393 121.756 120.400 -0.063 0.000 2.443 186 D HA 0.421 5.061 4.640 0.000 0.000 0.221 186 D C 0.572 176.832 176.300 -0.068 0.000 1.097 186 D CA 0.045 54.017 54.000 -0.047 0.000 0.865 186 D CB 0.890 41.669 40.800 -0.035 0.000 1.034 186 D HN 0.293 nan 8.370 nan 0.000 0.511 187 T N -0.383 114.138 114.554 -0.055 0.000 3.206 187 T HA 0.023 4.373 4.350 0.000 0.000 0.253 187 T C 1.501 176.201 174.700 -0.000 0.000 1.042 187 T CA 0.121 62.184 62.100 -0.062 0.000 0.931 187 T CB -0.225 68.631 68.868 -0.021 0.000 1.029 187 T HN 0.212 nan 8.240 nan 0.000 0.564 188 S N 1.242 116.937 115.700 -0.008 0.000 2.481 188 S HA -0.098 4.372 4.470 0.000 0.000 0.231 188 S C 1.974 176.563 174.600 -0.019 0.000 0.996 188 S CA 0.880 59.078 58.200 -0.003 0.000 0.942 188 S CB -0.903 62.294 63.200 -0.005 0.000 0.768 188 S HN 0.714 nan 8.310 nan 0.000 0.520 189 T N -1.109 113.426 114.554 -0.032 0.000 3.060 189 T HA 0.554 4.904 4.350 0.000 0.000 0.249 189 T C 0.568 175.236 174.700 -0.053 0.000 1.079 189 T CA 0.125 62.196 62.100 -0.049 0.000 1.013 189 T CB -0.150 68.691 68.868 -0.046 0.000 0.975 189 T HN 0.484 nan 8.240 nan 0.000 0.518 190 A N 1.589 124.392 122.820 -0.028 0.000 2.401 190 A HA 0.617 4.937 4.320 0.000 0.000 0.259 190 A C 0.273 177.878 177.584 0.034 0.000 1.103 190 A CA -0.632 51.409 52.037 0.006 0.000 0.789 190 A CB -0.232 18.789 19.000 0.036 0.000 1.035 190 A HN 0.620 nan 8.150 nan 0.000 0.491 191 I N 2.989 123.584 120.570 0.042 0.000 2.224 191 I HA 0.204 4.374 4.170 0.000 0.000 0.293 191 I C 0.543 176.708 176.117 0.081 0.000 1.155 191 I CA 0.402 61.714 61.300 0.020 0.000 1.297 191 I CB -0.069 37.950 38.000 0.031 0.000 1.487 191 I HN 0.518 nan 8.210 nan 0.000 0.564 192 S N 3.745 119.487 115.700 0.069 0.000 2.546 192 S HA 0.610 5.080 4.470 0.000 0.000 0.272 192 S C -0.702 173.903 174.600 0.008 0.000 1.140 192 S CA -0.369 57.879 58.200 0.079 0.000 0.920 192 S CB 2.139 65.442 63.200 0.172 0.000 1.083 192 S HN 0.449 nan 8.310 nan 0.000 0.476 193 T N 1.931 116.489 114.554 0.006 0.000 2.906 193 T HA 0.793 5.144 4.350 0.000 0.000 0.295 193 T C -0.724 174.054 174.700 0.130 0.000 1.061 193 T CA -0.256 61.854 62.100 0.017 0.000 1.000 193 T CB 1.563 70.378 68.868 -0.087 0.000 1.103 193 T HN 0.914 nan 8.240 nan 0.000 0.486 194 T N 1.411 116.077 114.554 0.186 0.000 2.932 194 T HA 0.725 5.075 4.350 0.000 0.000 0.289 194 T C -0.759 174.117 174.700 0.294 0.000 1.039 194 T CA -0.903 61.310 62.100 0.188 0.000 1.024 194 T CB 1.417 70.297 68.868 0.020 0.000 1.090 194 T HN 0.475 nan 8.240 nan 0.000 0.496 195 L N 2.642 123.886 121.223 0.035 0.000 2.292 195 L HA 0.387 4.727 4.340 0.000 0.000 0.284 195 L C -0.318 176.490 176.870 -0.104 0.000 1.065 195 L CA -0.379 54.313 54.840 -0.248 0.000 0.806 195 L CB 0.735 42.530 42.059 -0.440 0.000 1.175 195 L HN 0.773 nan 8.230 nan 0.000 0.431 196 D N 5.147 125.511 120.400 -0.059 0.000 2.517 196 D HA 0.005 4.645 4.640 0.000 0.000 0.220 196 D C 1.366 177.647 176.300 -0.032 0.000 1.158 196 D CA -0.063 53.921 54.000 -0.027 0.000 0.992 196 D CB 0.688 41.478 40.800 -0.016 0.000 1.058 196 D HN 0.474 nan 8.370 nan 0.000 0.516 197 V N 1.098 120.997 119.914 -0.026 0.000 2.469 197 V HA -0.311 3.809 4.120 0.000 0.000 0.251 197 V C 2.192 178.281 176.094 -0.008 0.000 1.064 197 V CA 1.825 64.124 62.300 -0.000 0.000 1.066 197 V CB -1.268 30.565 31.823 0.016 0.000 0.667 197 V HN 0.438 nan 8.190 nan 0.000 0.461 198 S N 1.219 116.907 115.700 -0.021 0.000 2.387 198 S HA -0.199 4.271 4.470 0.000 0.000 0.230 198 S C 1.418 176.000 174.600 -0.030 0.000 1.035 198 S CA 1.742 59.926 58.200 -0.026 0.000 1.014 198 S CB -0.542 62.643 63.200 -0.026 0.000 0.836 198 S HN 0.675 nan 8.310 nan 0.000 0.466 199 K N 0.861 121.235 120.400 -0.044 0.000 3.095 199 K HA 0.486 4.806 4.320 0.000 0.000 0.220 199 K C -1.052 175.519 176.600 -0.049 0.000 1.216 199 K CA -0.152 56.099 56.287 -0.060 0.000 1.167 199 K CB 0.321 32.760 32.500 -0.103 0.000 1.199 199 K HN 0.149 nan 8.250 nan 0.000 0.458 200 L N -0.750 120.480 121.223 0.013 0.000 2.375 200 L HA 0.413 4.753 4.340 0.000 0.000 0.268 200 L C 1.801 178.732 176.870 0.101 0.000 1.058 200 L CA 0.225 55.121 54.840 0.093 0.000 0.803 200 L CB 0.835 42.986 42.059 0.153 0.000 1.212 200 L HN 0.364 nan 8.230 nan 0.000 0.451 201 G N 1.325 110.225 108.800 0.166 0.000 2.679 201 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 201 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 201 G C 0.594 175.504 174.900 0.015 0.000 1.267 201 G CA 0.755 45.913 45.100 0.097 0.000 0.799 201 G HN 0.559 nan 8.290 nan 0.000 0.606 202 K N -1.243 119.125 120.400 -0.054 0.000 2.502 202 K HA 0.566 4.886 4.320 0.000 0.000 0.252 202 K C 0.936 177.492 176.600 -0.073 0.000 1.043 202 K CA -0.580 55.596 56.287 -0.185 0.000 0.999 202 K CB 1.353 33.538 32.500 -0.525 0.000 1.343 202 K HN 0.114 nan 8.250 nan 0.000 0.513 203 K N -0.135 120.173 120.400 -0.154 0.000 2.286 203 K HA 0.142 4.462 4.320 0.000 0.000 0.203 203 K C -0.672 175.670 176.600 -0.431 0.000 1.078 203 K CA 0.355 56.464 56.287 -0.296 0.000 0.957 203 K CB 0.286 32.544 32.500 -0.403 0.000 1.018 203 K HN 0.467 nan 8.250 nan 0.000 0.484 204 W N 1.327 122.555 121.300 -0.120 0.000 2.314 204 W HA 0.382 5.042 4.660 0.000 0.000 0.310 204 W C -0.885 175.481 176.519 -0.255 0.000 1.075 204 W CA -0.818 56.428 57.345 -0.165 0.000 1.253 204 W CB 0.604 29.995 29.460 -0.115 0.000 1.238 204 W HN -0.090 nan 8.180 nan 0.000 0.440 205 Y N 4.140 124.267 120.300 -0.288 0.000 2.534 205 Y HA 0.469 5.019 4.550 0.000 0.000 0.329 205 Y C -1.692 174.188 175.900 -0.033 0.000 1.154 205 Y CA -2.781 55.167 58.100 -0.254 0.000 1.192 205 Y CB 1.015 39.208 38.460 -0.446 0.000 1.275 205 Y HN 0.122 nan 8.280 nan 0.000 0.491 206 P HA 0.061 nan 4.420 nan 0.000 0.286 206 P C -1.405 176.185 177.300 0.484 0.000 1.261 206 P CA -0.315 62.985 63.100 0.333 0.000 0.821 206 P CB 0.979 32.809 31.700 0.216 0.000 1.013 207 Y N 3.835 124.316 120.300 0.302 0.000 2.436 207 Y HA 0.227 4.777 4.550 0.000 0.000 0.336 207 Y C -0.057 175.922 175.900 0.131 0.000 1.049 207 Y CA 0.394 58.599 58.100 0.175 0.000 1.294 207 Y CB 0.441 38.956 38.460 0.092 0.000 1.179 207 Y HN 0.148 nan 8.280 nan 0.000 0.520 208 K N 3.896 124.218 120.400 -0.130 0.000 2.328 208 K HA 0.374 4.694 4.320 0.000 0.000 0.246 208 K C -0.502 175.935 176.600 -0.271 0.000 0.955 208 K CA -0.738 55.522 56.287 -0.045 0.000 0.817 208 K CB 1.599 34.124 32.500 0.041 0.000 1.208 208 K HN 0.745 nan 8.250 nan 0.000 0.432 209 T N -2.484 111.940 114.554 -0.216 0.000 2.907 209 T HA 0.172 4.522 4.350 0.000 0.000 0.284 209 T C 1.380 175.692 174.700 -0.647 0.000 1.004 209 T CA -0.323 61.382 62.100 -0.659 0.000 1.063 209 T CB 1.151 69.859 68.868 -0.267 0.000 0.992 209 T HN 0.479 nan 8.240 nan 0.000 0.483 210 S N 2.786 117.851 115.700 -1.057 0.000 2.365 210 S HA -0.181 4.289 4.470 0.000 0.000 0.225 210 S C 2.427 176.940 174.600 -0.145 0.000 1.039 210 S CA 0.959 58.908 58.200 -0.418 0.000 1.033 210 S CB -1.378 61.670 63.200 -0.253 0.000 0.887 210 S HN 1.137 nan 8.310 nan 0.000 0.447 211 A N 2.472 125.196 122.820 -0.160 0.000 1.859 211 A HA -0.276 4.044 4.320 0.000 0.000 0.218 211 A C 2.038 179.618 177.584 -0.007 0.000 1.209 211 A CA 2.352 54.364 52.037 -0.042 0.000 0.639 211 A CB -1.597 17.388 19.000 -0.025 0.000 0.835 211 A HN 0.577 nan 8.150 nan 0.000 0.450 212 D N -2.518 117.872 120.400 -0.017 0.000 2.149 212 D HA -0.183 4.457 4.640 0.000 0.000 0.198 212 D C 1.715 178.038 176.300 0.037 0.000 0.990 212 D CA 1.545 55.552 54.000 0.011 0.000 0.839 212 D CB -0.247 40.563 40.800 0.018 0.000 0.948 212 D HN 0.571 nan 8.370 nan 0.000 0.460 213 Y N 0.792 121.046 120.300 -0.077 0.000 2.070 213 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 213 Y C 2.211 178.091 175.900 -0.034 0.000 1.148 213 Y CA 2.240 60.309 58.100 -0.051 0.000 1.125 213 Y CB -0.712 37.704 38.460 -0.074 0.000 0.975 213 Y HN 0.011 nan 8.280 nan 0.000 0.492 214 A N -0.392 122.525 122.820 0.162 0.000 1.903 214 A HA -0.280 4.040 4.320 0.000 0.000 0.219 214 A C 2.234 179.799 177.584 -0.033 0.000 1.191 214 A CA 2.662 54.742 52.037 0.071 0.000 0.638 214 A CB -1.540 17.513 19.000 0.089 0.000 0.823 214 A HN 0.567 nan 8.150 nan 0.000 0.451 215 T N 0.012 114.552 114.554 -0.023 0.000 2.720 215 T HA -0.054 4.296 4.350 0.000 0.000 0.268 215 T C 2.178 176.839 174.700 -0.065 0.000 1.037 215 T CA 1.802 63.882 62.100 -0.033 0.000 1.144 215 T CB -0.437 68.421 68.868 -0.017 0.000 0.864 215 T HN 0.642 nan 8.240 nan 0.000 0.444 216 A N 0.684 123.442 122.820 -0.104 0.000 1.897 216 A HA 0.018 4.338 4.320 0.000 0.000 0.215 216 A C 2.484 179.962 177.584 -0.177 0.000 1.181 216 A CA 1.021 52.979 52.037 -0.131 0.000 0.620 216 A CB -0.782 18.131 19.000 -0.145 0.000 0.821 216 A HN 0.361 nan 8.150 nan 0.000 0.443 217 V N 0.108 119.854 119.914 -0.281 0.000 2.913 217 V HA -0.118 4.002 4.120 0.000 0.000 0.260 217 V C 2.587 178.607 176.094 -0.123 0.000 1.098 217 V CA 1.473 63.619 62.300 -0.258 0.000 1.121 217 V CB -1.044 30.562 31.823 -0.362 0.000 0.714 217 V HN 0.620 nan 8.190 nan 0.000 0.487 218 G N -0.192 108.553 108.800 -0.091 0.000 2.443 218 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 218 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 218 G C 1.546 176.421 174.900 -0.042 0.000 1.131 218 G CA 1.138 46.209 45.100 -0.049 0.000 0.775 218 G HN 0.418 nan 8.290 nan 0.000 0.547 219 V N 0.087 119.970 119.914 -0.051 0.000 2.302 219 V HA 0.117 4.237 4.120 0.000 0.000 0.243 219 V C 0.603 176.674 176.094 -0.038 0.000 1.036 219 V CA 1.720 63.997 62.300 -0.039 0.000 1.020 219 V CB -0.196 31.603 31.823 -0.040 0.000 0.657 219 V HN 0.426 nan 8.190 nan 0.000 0.453 220 D N -2.442 117.926 120.400 -0.052 0.000 2.711 220 D HA 0.214 4.854 4.640 0.000 0.000 0.204 220 D C 0.527 176.789 176.300 -0.062 0.000 1.257 220 D CA 0.301 54.275 54.000 -0.044 0.000 0.808 220 D CB 1.683 42.465 40.800 -0.030 0.000 1.780 220 D HN -0.015 nan 8.370 nan 0.000 0.537 221 V N 2.018 121.900 119.914 -0.052 0.000 2.380 221 V HA -0.208 3.912 4.120 0.000 0.000 0.251 221 V C 1.655 177.724 176.094 -0.041 0.000 1.063 221 V CA 1.591 63.856 62.300 -0.057 0.000 1.055 221 V CB -0.617 31.197 31.823 -0.016 0.000 0.657 221 V HN 0.643 nan 8.190 nan 0.000 0.455 222 N N 0.780 119.469 118.700 -0.018 0.000 2.430 222 N HA -0.045 4.695 4.740 0.000 0.000 0.186 222 N C 1.644 177.149 175.510 -0.008 0.000 1.032 222 N CA 1.933 54.983 53.050 -0.001 0.000 0.893 222 N CB -0.338 38.152 38.487 0.004 0.000 0.957 222 N HN 0.606 nan 8.380 nan 0.000 0.442 223 I N 0.408 120.956 120.570 -0.037 0.000 3.001 223 I HA -0.112 4.058 4.170 0.000 0.000 0.268 223 I C 2.111 178.204 176.117 -0.040 0.000 1.267 223 I CA 0.167 61.443 61.300 -0.040 0.000 1.472 223 I CB -0.130 37.832 38.000 -0.063 0.000 1.089 223 I HN 0.025 nan 8.210 nan 0.000 0.468 224 A N 0.404 123.194 122.820 -0.051 0.000 1.975 224 A HA -0.093 4.227 4.320 0.000 0.000 0.215 224 A C 2.313 179.974 177.584 0.128 0.000 1.170 224 A CA 1.363 53.398 52.037 -0.002 0.000 0.656 224 A CB -0.742 18.229 19.000 -0.049 0.000 0.821 224 A HN 0.273 nan 8.150 nan 0.000 0.449 225 T N 0.964 115.580 114.554 0.103 0.000 2.714 225 T HA -0.110 4.240 4.350 0.000 0.000 0.268 225 T C -0.594 174.202 174.700 0.160 0.000 1.036 225 T CA 1.938 64.118 62.100 0.134 0.000 1.148 225 T CB -0.722 68.201 68.868 0.091 0.000 0.856 225 T HN 0.555 nan 8.240 nan 0.000 0.462 226 P HA 0.295 nan 4.420 nan 0.000 0.266 226 P C 0.469 177.848 177.300 0.131 0.000 1.381 226 P CA 0.274 63.413 63.100 0.065 0.000 0.940 226 P CB 0.231 31.934 31.700 0.006 0.000 1.435 227 L N -0.615 120.768 121.223 0.266 0.000 2.577 227 L HA 0.159 4.500 4.340 0.000 0.000 0.225 227 L C 0.920 178.074 176.870 0.474 0.000 1.053 227 L CA 0.592 55.640 54.840 0.346 0.000 0.866 227 L CB -0.039 42.189 42.059 0.282 0.000 1.132 227 L HN -0.181 nan 8.230 nan 0.000 0.486 228 V N -3.883 116.275 119.914 0.405 0.000 2.638 228 V HA 0.490 4.610 4.120 0.000 0.000 0.306 228 V C -1.946 174.211 176.094 0.105 0.000 1.052 228 V CA -1.318 61.092 62.300 0.183 0.000 0.885 228 V CB 1.630 33.529 31.823 0.127 0.000 0.999 228 V HN -0.148 nan 8.190 nan 0.000 0.424 229 P HA 0.081 nan 4.420 nan 0.000 0.215 229 P C 0.489 177.792 177.300 0.005 0.000 1.157 229 P CA 2.155 65.168 63.100 -0.145 0.000 0.863 229 P CB 0.615 32.103 31.700 -0.353 0.000 0.787 230 A N -1.428 121.333 122.820 -0.098 0.000 2.765 230 A HA 0.744 5.064 4.320 0.000 0.000 0.305 230 A C -1.090 176.395 177.584 -0.165 0.000 1.229 230 A CA -0.656 51.227 52.037 -0.257 0.000 0.653 230 A CB 1.161 19.803 19.000 -0.597 0.000 1.375 230 A HN 0.055 nan 8.150 nan 0.000 0.540 231 R N -0.277 120.113 120.500 -0.184 0.000 2.535 231 R HA 0.546 4.886 4.340 0.000 0.000 0.274 231 R C -2.242 174.065 176.300 0.011 0.000 1.090 231 R CA -0.514 55.544 56.100 -0.071 0.000 0.930 231 R CB 1.355 31.621 30.300 -0.057 0.000 1.223 231 R HN 0.795 nan 8.270 nan 0.000 0.441 232 L N 5.493 126.700 121.223 -0.027 0.000 2.264 232 L HA 0.467 4.807 4.340 0.000 0.000 0.289 232 L C -0.967 175.797 176.870 -0.177 0.000 1.044 232 L CA -0.813 53.949 54.840 -0.130 0.000 0.807 232 L CB 1.473 43.281 42.059 -0.418 0.000 1.192 232 L HN 0.449 nan 8.230 nan 0.000 0.425 233 V N 6.819 126.626 119.914 -0.177 0.000 2.383 233 V HA 0.405 4.525 4.120 0.000 0.000 0.275 233 V C 0.274 176.283 176.094 -0.141 0.000 1.036 233 V CA -0.290 61.934 62.300 -0.126 0.000 0.889 233 V CB 1.411 33.187 31.823 -0.079 0.000 0.985 233 V HN 0.564 nan 8.190 nan 0.000 0.459 234 I N 3.766 124.269 120.570 -0.112 0.000 2.569 234 I HA 0.856 5.026 4.170 0.000 0.000 0.296 234 I C 0.062 176.146 176.117 -0.055 0.000 1.028 234 I CA -0.692 60.550 61.300 -0.096 0.000 1.082 234 I CB 2.097 40.031 38.000 -0.110 0.000 1.264 234 I HN 0.652 nan 8.210 nan 0.000 0.429 235 A N 6.313 129.120 122.820 -0.022 0.000 2.414 235 A HA 0.769 5.089 4.320 0.000 0.000 0.306 235 A C -1.248 176.350 177.584 0.024 0.000 1.054 235 A CA -0.439 51.589 52.037 -0.016 0.000 0.724 235 A CB 1.996 20.958 19.000 -0.063 0.000 1.267 235 A HN 0.631 nan 8.150 nan 0.000 0.418 236 L N 4.938 126.162 121.223 0.002 0.000 2.481 236 L HA 0.393 4.734 4.340 0.000 0.000 0.255 236 L C -0.611 176.266 176.870 0.013 0.000 1.192 236 L CA -0.190 54.653 54.840 0.005 0.000 0.924 236 L CB 0.258 42.301 42.059 -0.026 0.000 1.179 236 L HN 0.906 nan 8.230 nan 0.000 0.491 237 L N 0.597 121.842 121.223 0.036 0.000 2.657 237 L HA 0.711 5.051 4.340 0.000 0.000 0.240 237 L C -0.618 176.273 176.870 0.035 0.000 1.151 237 L CA -0.582 54.270 54.840 0.019 0.000 0.831 237 L CB 0.452 42.510 42.059 -0.003 0.000 1.539 237 L HN 0.381 nan 8.230 nan 0.000 0.511 238 D N -0.377 120.041 120.400 0.031 0.000 10.582 238 D HA 0.091 4.731 4.640 0.000 0.000 0.328 238 D C -0.254 176.067 176.300 0.034 0.000 3.012 238 D CA 1.754 55.776 54.000 0.036 0.000 2.655 238 D CB -0.519 40.310 40.800 0.049 0.000 1.141 238 D HN 1.244 nan 8.370 nan 0.000 0.896 239 G N -0.474 108.347 108.800 0.035 0.000 2.411 239 G HA2 0.462 4.422 3.960 0.000 0.000 0.295 239 G HA3 0.462 4.422 3.960 0.000 0.000 0.295 239 G C 0.251 175.172 174.900 0.034 0.000 1.542 239 G CA 0.116 45.238 45.100 0.038 0.000 0.814 239 G HN 0.564 nan 8.290 nan 0.000 0.557 240 S N -1.207 114.514 115.700 0.036 0.000 2.556 240 S HA 0.522 4.992 4.470 0.000 0.000 0.216 240 S C 0.859 175.473 174.600 0.024 0.000 0.970 240 S CA 0.575 58.793 58.200 0.030 0.000 0.912 240 S CB 0.522 63.741 63.200 0.032 0.000 0.790 240 S HN 0.971 nan 8.310 nan 0.000 0.504 241 S N -0.045 115.669 115.700 0.024 0.000 2.570 241 S HA 0.690 5.161 4.470 0.000 0.000 0.286 241 S C 0.579 175.190 174.600 0.018 0.000 1.099 241 S CA 0.011 58.222 58.200 0.020 0.000 0.913 241 S CB 1.513 64.725 63.200 0.021 0.000 1.085 241 S HN 0.346 nan 8.310 nan 0.000 0.480 242 S N 1.274 116.982 115.700 0.014 0.000 2.650 242 S HA 0.349 4.819 4.470 0.000 0.000 0.219 242 S C 0.695 175.302 174.600 0.012 0.000 0.960 242 S CA 0.481 58.688 58.200 0.012 0.000 0.925 242 S CB -0.186 63.020 63.200 0.010 0.000 0.775 242 S HN 0.619 nan 8.310 nan 0.000 0.525 243 T N 0.122 114.685 114.554 0.015 0.000 2.896 243 T HA 0.655 5.006 4.350 0.000 0.000 0.297 243 T C -0.389 174.323 174.700 0.019 0.000 1.108 243 T CA 0.020 62.129 62.100 0.015 0.000 1.004 243 T CB 1.254 70.130 68.868 0.014 0.000 1.159 243 T HN 0.455 nan 8.240 nan 0.000 0.499 244 A N 1.493 124.324 122.820 0.020 0.000 2.466 244 A HA 0.660 4.980 4.320 0.000 0.000 0.238 244 A C 0.099 177.699 177.584 0.028 0.000 1.074 244 A CA 0.219 52.270 52.037 0.024 0.000 0.774 244 A CB -0.475 18.538 19.000 0.022 0.000 1.015 244 A HN 1.574 nan 8.150 nan 0.000 0.498 245 V N 0.701 120.636 119.914 0.035 0.000 2.577 245 V HA 0.651 4.771 4.120 0.000 0.000 0.294 245 V C 0.424 176.547 176.094 0.050 0.000 1.052 245 V CA -0.352 61.972 62.300 0.040 0.000 0.891 245 V CB 0.842 32.690 31.823 0.043 0.000 1.017 245 V HN 1.997 nan 8.190 nan 0.000 0.436 246 A N 3.775 126.622 122.820 0.045 0.000 2.558 246 A HA 0.492 4.812 4.320 0.000 0.000 0.262 246 A C 1.302 178.929 177.584 0.072 0.000 1.049 246 A CA 1.203 53.271 52.037 0.052 0.000 0.804 246 A CB -0.035 18.988 19.000 0.039 0.000 0.957 246 A HN 2.438 nan 8.150 nan 0.000 0.520 247 A N 2.799 125.679 122.820 0.101 0.000 1.984 247 A HA 0.643 4.963 4.320 0.000 0.000 0.203 247 A C 1.183 178.865 177.584 0.163 0.000 1.292 247 A CA 1.243 53.370 52.037 0.150 0.000 0.782 247 A CB 0.068 19.180 19.000 0.187 0.000 0.924 247 A HN 2.134 nan 8.150 nan 0.000 0.475 248 G N -1.183 107.716 108.800 0.166 0.000 2.488 248 G HA2 0.544 4.504 3.960 0.000 0.000 0.301 248 G HA3 0.544 4.504 3.960 0.000 0.000 0.301 248 G C -1.787 173.131 174.900 0.031 0.000 1.339 248 G CA -0.893 44.200 45.100 -0.012 0.000 0.803 248 G HN 0.316 nan 8.290 nan 0.000 0.482 249 R N -0.999 119.435 120.500 -0.110 0.000 2.744 249 R HA 0.652 4.992 4.340 0.000 0.000 0.279 249 R C -0.744 175.549 176.300 -0.013 0.000 0.977 249 R CA -0.660 55.383 56.100 -0.096 0.000 0.906 249 R CB 2.509 32.614 30.300 -0.326 0.000 1.197 249 R HN 0.404 nan 8.270 nan 0.000 0.463 250 I N 3.402 123.985 120.570 0.021 0.000 2.307 250 I HA 0.301 4.471 4.170 0.000 0.000 0.289 250 I C -0.752 175.413 176.117 0.079 0.000 1.021 250 I CA -0.647 60.757 61.300 0.173 0.000 1.224 250 I CB 0.505 38.623 38.000 0.197 0.000 1.376 250 I HN 0.421 nan 8.210 nan 0.000 0.470 251 Y N 4.820 125.169 120.300 0.082 0.000 2.387 251 Y HA 0.369 4.920 4.550 0.000 0.000 0.330 251 Y C 0.309 176.212 175.900 0.005 0.000 1.133 251 Y CA -0.747 57.372 58.100 0.031 0.000 1.152 251 Y CB 1.485 39.926 38.460 -0.031 0.000 1.215 251 Y HN 0.484 nan 8.280 nan 0.000 0.466 252 C N 2.451 121.805 119.300 0.089 0.000 2.322 252 C HA 0.677 5.137 4.460 0.000 0.000 0.324 252 C C -0.370 174.518 174.990 -0.171 0.000 1.284 252 C CA -0.299 58.628 59.018 -0.151 0.000 1.606 252 C CB -0.736 26.850 27.740 -0.257 0.000 2.251 252 C HN 0.872 nan 8.230 nan 0.000 0.502 253 T N 6.646 121.050 114.554 -0.249 0.000 2.821 253 T HA 0.485 4.835 4.350 0.000 0.000 0.307 253 T C -0.876 173.663 174.700 -0.268 0.000 1.034 253 T CA -0.082 61.827 62.100 -0.318 0.000 0.953 253 T CB 0.044 68.776 68.868 -0.226 0.000 0.968 253 T HN 0.704 nan 8.240 nan 0.000 0.462 254 Y N -0.309 119.928 120.300 -0.104 0.000 2.562 254 Y HA 0.859 5.409 4.550 0.000 0.000 0.343 254 Y C -0.345 175.606 175.900 0.085 0.000 1.025 254 Y CA -1.531 56.541 58.100 -0.046 0.000 1.082 254 Y CB 1.042 39.488 38.460 -0.023 0.000 1.264 254 Y HN 0.280 nan 8.280 nan 0.000 0.478 255 T N 4.363 119.138 114.554 0.367 0.000 2.847 255 T HA 0.555 4.905 4.350 0.000 0.000 0.291 255 T C -1.217 173.711 174.700 0.381 0.000 0.998 255 T CA -0.443 61.836 62.100 0.298 0.000 0.967 255 T CB 0.626 69.584 68.868 0.150 0.000 0.954 255 T HN 0.808 nan 8.240 nan 0.000 0.441 256 I N 2.325 123.104 120.570 0.349 0.000 2.828 256 I HA 0.493 4.663 4.170 0.000 0.000 0.302 256 I C -1.286 174.892 176.117 0.102 0.000 1.101 256 I CA -0.989 60.454 61.300 0.239 0.000 1.031 256 I CB 2.329 40.434 38.000 0.175 0.000 1.231 256 I HN 0.510 nan 8.210 nan 0.000 0.427 257 Q N 7.046 126.892 119.800 0.076 0.000 2.348 257 Q HA 0.512 4.852 4.340 0.000 0.000 0.265 257 Q C -1.337 174.732 176.000 0.114 0.000 0.998 257 Q CA -0.503 55.364 55.803 0.106 0.000 0.831 257 Q CB 2.299 31.175 28.738 0.229 0.000 1.251 257 Q HN 0.558 nan 8.270 nan 0.000 0.456 258 M N 4.329 123.826 119.600 -0.171 0.000 2.238 258 M HA 0.580 5.060 4.480 0.000 0.000 0.350 258 M C -0.307 175.815 176.300 -0.297 0.000 1.138 258 M CA -0.560 54.514 55.300 -0.378 0.000 1.040 258 M CB 1.116 33.005 32.600 -1.186 0.000 1.639 258 M HN 0.577 nan 8.290 nan 0.000 0.451 259 I N -1.168 119.416 120.570 0.023 0.000 3.145 259 I HA 0.517 4.687 4.170 0.000 0.000 0.313 259 I C -0.742 175.537 176.117 0.269 0.000 1.122 259 I CA -1.010 60.353 61.300 0.104 0.000 0.987 259 I CB 2.017 39.859 38.000 -0.263 0.000 1.236 259 I HN 0.874 nan 8.210 nan 0.000 0.453 260 E N -1.139 119.145 120.200 0.139 0.000 2.452 260 E HA -0.153 4.197 4.350 0.000 0.000 0.155 260 E C -2.374 174.251 176.600 0.042 0.000 1.746 260 E CA -0.331 56.103 56.400 0.056 0.000 0.636 260 E CB -1.831 27.860 29.700 -0.015 0.000 1.069 260 E HN 0.492 nan 8.360 nan 0.000 0.335 261 P HA -0.029 nan 4.420 nan 0.000 0.269 261 P C -0.007 177.159 177.300 -0.224 0.000 1.205 261 P CA 0.533 63.424 63.100 -0.347 0.000 0.780 261 P CB 0.800 32.256 31.700 -0.406 0.000 0.858 262 T N -0.376 114.012 114.554 -0.277 0.000 2.830 262 T HA 0.595 4.945 4.350 0.000 0.000 0.322 262 T C -1.585 172.986 174.700 -0.214 0.000 1.501 262 T CA -0.616 61.372 62.100 -0.186 0.000 1.036 262 T CB 0.487 69.280 68.868 -0.126 0.000 1.379 262 T HN 0.321 nan 8.240 nan 0.000 0.493 263 A N 2.089 124.815 122.820 -0.156 0.000 2.450 263 A HA 0.496 4.816 4.320 0.000 0.000 0.255 263 A C 1.703 179.200 177.584 -0.145 0.000 1.096 263 A CA 0.504 52.453 52.037 -0.147 0.000 0.778 263 A CB -0.082 18.855 19.000 -0.104 0.000 1.031 263 A HN 1.465 nan 8.150 nan 0.000 0.494 264 S N 3.006 118.609 115.700 -0.160 0.000 2.380 264 S HA -0.262 4.208 4.470 0.000 0.000 0.229 264 S C 1.885 176.426 174.600 -0.099 0.000 1.043 264 S CA 1.648 59.757 58.200 -0.152 0.000 1.038 264 S CB -0.755 62.362 63.200 -0.139 0.000 0.872 264 S HN 1.481 nan 8.310 nan 0.000 0.456 265 A N 1.181 123.958 122.820 -0.072 0.000 2.125 265 A HA 0.232 4.552 4.320 0.000 0.000 0.219 265 A C 2.179 179.747 177.584 -0.027 0.000 1.156 265 A CA 1.112 53.126 52.037 -0.039 0.000 0.671 265 A CB -0.639 18.340 19.000 -0.034 0.000 0.794 265 A HN 0.577 nan 8.150 nan 0.000 0.459 266 L N -0.737 120.461 121.223 -0.041 0.000 2.477 266 L HA 0.070 4.410 4.340 0.000 0.000 0.220 266 L C 0.663 177.528 176.870 -0.009 0.000 1.106 266 L CA -0.248 54.577 54.840 -0.024 0.000 0.851 266 L CB -0.229 41.810 42.059 -0.034 0.000 0.994 266 L HN 0.254 nan 8.230 nan 0.000 0.462 267 N N 1.746 120.431 118.700 -0.025 0.000 2.431 267 N HA 0.043 4.783 4.740 0.000 0.000 0.265 267 N C -0.752 174.816 175.510 0.096 0.000 1.184 267 N CA 0.395 53.449 53.050 0.006 0.000 0.943 267 N CB 0.283 38.697 38.487 -0.121 0.000 1.080 267 N HN 0.171 nan 8.380 nan 0.000 0.477 268 N N 0.000 118.772 118.700 0.120 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.122 53.050 0.121 0.000 0.885 268 N CB 0.000 38.528 38.487 0.069 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667