REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vq0_1_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 0.000 174.925 174.900 0.041 0.000 0.946 72 G CA 0.000 45.127 45.100 0.045 0.000 0.502 73 G N 0.959 109.789 108.800 0.050 0.000 2.336 73 G HA2 -0.253 3.708 3.960 0.000 0.000 0.233 73 G HA3 -0.253 3.708 3.960 0.000 0.000 0.233 73 G C 0.624 175.574 174.900 0.082 0.000 1.053 73 G CA 0.344 45.472 45.100 0.047 0.000 0.625 73 G HN 1.062 nan 8.290 nan 0.000 0.511 74 I N 1.970 122.588 120.570 0.080 0.000 2.472 74 I HA 0.447 4.617 4.170 0.000 0.000 0.290 74 I C 0.039 176.208 176.117 0.087 0.000 1.016 74 I CA 0.022 61.380 61.300 0.096 0.000 1.348 74 I CB 1.586 39.664 38.000 0.131 0.000 1.417 74 I HN 0.017 nan 8.210 nan 0.000 0.521 75 T N 5.368 119.932 114.554 0.018 0.000 3.060 75 T HA 0.284 4.634 4.350 0.000 0.000 0.367 75 T C -0.158 174.476 174.700 -0.110 0.000 1.229 75 T CA -0.385 61.699 62.100 -0.026 0.000 1.104 75 T CB 0.585 69.420 68.868 -0.055 0.000 1.083 75 T HN 0.177 nan 8.240 nan 0.000 0.524 76 V N 4.926 124.836 119.914 -0.007 0.000 2.555 76 V HA 0.484 4.604 4.120 0.000 0.000 0.286 76 V C 0.124 176.237 176.094 0.031 0.000 1.044 76 V CA -0.460 61.851 62.300 0.017 0.000 1.026 76 V CB 1.066 32.922 31.823 0.055 0.000 0.981 76 V HN 0.717 nan 8.190 nan 0.000 0.480 77 L N 4.659 125.920 121.223 0.063 0.000 2.464 77 L HA 0.704 5.044 4.340 0.000 0.000 0.266 77 L C -0.627 176.379 176.870 0.226 0.000 0.965 77 L CA 0.003 54.926 54.840 0.137 0.000 0.833 77 L CB 2.522 44.665 42.059 0.141 0.000 1.296 77 L HN 0.612 nan 8.230 nan 0.000 0.405 78 T N 2.519 117.187 114.554 0.189 0.000 2.812 78 T HA 0.580 4.930 4.350 0.000 0.000 0.282 78 T C -1.433 173.326 174.700 0.098 0.000 0.990 78 T CA -0.338 61.849 62.100 0.145 0.000 0.960 78 T CB 0.851 69.760 68.868 0.069 0.000 0.948 78 T HN 0.715 nan 8.240 nan 0.000 0.438 79 H N 0.729 119.642 119.070 -0.263 0.000 3.017 79 H HA 0.678 5.234 4.556 0.000 0.000 0.346 79 H C -1.384 173.491 175.328 -0.755 0.000 1.286 79 H CA -0.542 55.252 56.048 -0.424 0.000 1.120 79 H CB 2.026 31.627 29.762 -0.269 0.000 1.860 79 H HN 0.516 nan 8.280 nan 0.000 0.542 80 S N 1.792 116.774 115.700 -1.198 0.000 2.774 80 S HA 0.404 4.874 4.470 0.000 0.000 0.297 80 S C -1.309 172.854 174.600 -0.729 0.000 1.143 80 S CA -0.651 57.070 58.200 -0.798 0.000 1.090 80 S CB 0.022 62.938 63.200 -0.474 0.000 1.019 80 S HN 0.659 nan 8.310 nan 0.000 0.482 81 E N 3.318 123.326 120.200 -0.320 0.000 2.378 81 E HA 0.612 4.962 4.350 0.000 0.000 0.265 81 E C -0.829 175.861 176.600 0.150 0.000 0.932 81 E CA -1.226 55.156 56.400 -0.029 0.000 0.795 81 E CB 0.804 30.597 29.700 0.155 0.000 1.296 81 E HN 0.396 nan 8.360 nan 0.000 0.438 82 L N 1.517 122.818 121.223 0.131 0.000 2.455 82 L HA 0.137 4.477 4.340 0.000 0.000 0.272 82 L C 0.683 177.525 176.870 -0.047 0.000 1.174 82 L CA 0.767 55.523 54.840 -0.140 0.000 0.869 82 L CB 1.256 43.167 42.059 -0.247 0.000 1.130 82 L HN 0.746 nan 8.230 nan 0.000 0.474 83 S N 3.462 119.121 115.700 -0.068 0.000 2.460 83 S HA 0.629 5.099 4.470 0.000 0.000 0.226 83 S C 0.317 174.916 174.600 -0.002 0.000 1.057 83 S CA 0.326 58.557 58.200 0.051 0.000 0.948 83 S CB 0.058 63.376 63.200 0.196 0.000 0.822 83 S HN 1.098 nan 8.310 nan 0.000 0.512 84 A N 0.630 123.407 122.820 -0.071 0.000 2.565 84 A HA 0.594 4.915 4.320 0.000 0.000 0.298 84 A C -1.298 176.233 177.584 -0.090 0.000 1.062 84 A CA -0.643 51.357 52.037 -0.061 0.000 0.723 84 A CB 0.922 19.905 19.000 -0.028 0.000 1.282 84 A HN 0.367 nan 8.150 nan 0.000 0.400 85 E N 0.907 121.065 120.200 -0.070 0.000 2.331 85 E HA 0.537 4.887 4.350 0.000 0.000 0.272 85 E C -0.739 175.857 176.600 -0.006 0.000 1.036 85 E CA -0.062 56.304 56.400 -0.056 0.000 0.864 85 E CB 1.063 30.735 29.700 -0.045 0.000 1.035 85 E HN 0.534 nan 8.360 nan 0.000 0.408 86 I N 1.422 122.010 120.570 0.030 0.000 2.530 86 I HA 0.448 4.618 4.170 0.000 0.000 0.297 86 I C 0.146 176.305 176.117 0.070 0.000 1.011 86 I CA -0.684 60.661 61.300 0.074 0.000 1.107 86 I CB 2.128 40.242 38.000 0.189 0.000 1.285 86 I HN 0.501 nan 8.210 nan 0.000 0.436 87 G N 5.217 114.044 108.800 0.046 0.000 2.626 87 G HA2 0.651 4.611 3.960 0.000 0.000 0.304 87 G HA3 0.651 4.611 3.960 0.000 0.000 0.304 87 G C -0.671 174.246 174.900 0.027 0.000 1.385 87 G CA -0.389 44.734 45.100 0.039 0.000 0.957 87 G HN 0.644 nan 8.290 nan 0.000 0.504 88 V N 1.313 121.247 119.914 0.033 0.000 2.649 88 V HA 0.857 4.977 4.120 0.000 0.000 0.292 88 V C 0.620 176.725 176.094 0.019 0.000 1.055 88 V CA 0.464 62.774 62.300 0.018 0.000 1.023 88 V CB 1.492 nan 31.823 nan 0.000 0.992 88 V HN 0.923 nan 8.190 nan 0.000 0.480 89 T N 0.497 115.059 114.554 0.013 0.000 2.565 89 T HA 0.502 4.852 4.350 0.000 0.000 0.253 89 T C -0.847 173.862 174.700 0.015 0.000 0.868 89 T CA 0.498 62.607 62.100 0.015 0.000 1.213 89 T CB 1.725 70.600 68.868 0.012 0.000 1.518 89 T HN 0.961 nan 8.240 nan 0.000 0.474 90 D N -0.049 120.359 120.400 0.014 0.000 2.785 90 D HA 0.318 4.958 4.640 0.000 0.000 0.324 90 D C -0.334 175.973 176.300 0.013 0.000 1.523 90 D CA -0.197 53.812 54.000 0.015 0.000 0.789 90 D CB -0.199 40.611 40.800 0.015 0.000 1.171 90 D HN 0.597 nan 8.370 nan 0.000 0.447 91 S N 0.729 116.436 115.700 0.011 0.000 2.216 91 S HA 0.522 4.992 4.470 0.000 0.000 0.156 91 S C 0.934 175.539 174.600 0.008 0.000 1.665 91 S CA -0.137 58.068 58.200 0.008 0.000 1.262 91 S CB -0.430 nan 63.200 nan 0.000 1.207 91 S HN 0.910 nan 8.310 nan 0.000 0.427 92 I N 1.535 122.111 120.570 0.011 0.000 2.774 92 I HA 0.074 4.244 4.170 0.000 0.000 0.139 92 I C 0.349 176.470 176.117 0.006 0.000 0.894 92 I CA 0.522 61.830 61.300 0.013 0.000 2.752 92 I CB -1.812 nan 38.000 nan 0.000 0.594 92 I HN 0.482 nan 8.210 nan 0.000 0.355 93 V N 7.183 127.102 119.914 0.008 0.000 2.383 93 V HA 0.558 4.678 4.120 0.000 0.000 0.275 93 V C 0.449 176.541 176.094 -0.003 0.000 1.036 93 V CA -0.205 62.096 62.300 0.002 0.000 0.889 93 V CB 1.313 33.136 31.823 0.001 0.000 0.985 93 V HN 1.155 nan 8.190 nan 0.000 0.459 94 V N 3.230 123.139 119.914 -0.008 0.000 2.370 94 V HA 0.827 4.948 4.120 0.000 0.000 0.283 94 V C 0.193 176.274 176.094 -0.021 0.000 1.023 94 V CA -0.313 61.977 62.300 -0.017 0.000 0.857 94 V CB 0.940 32.750 31.823 -0.021 0.000 0.985 94 V HN 0.842 nan 8.190 nan 0.000 0.443 95 S N 3.414 119.095 115.700 -0.032 0.000 2.786 95 S HA 0.987 5.457 4.470 0.000 0.000 0.307 95 S C -0.049 174.518 174.600 -0.056 0.000 1.121 95 S CA -0.155 58.023 58.200 -0.036 0.000 0.975 95 S CB 1.798 64.976 63.200 -0.038 0.000 1.220 95 S HN 2.201 nan 8.310 nan 0.000 0.550 96 S N -0.549 115.114 115.700 -0.063 0.000 0.000 96 S HA 0.437 4.907 4.470 0.000 0.000 0.000 96 S C -1.961 172.590 174.600 -0.081 0.000 0.000 96 S CA -0.909 57.239 58.200 -0.086 0.000 0.000 96 S CB 0.950 64.113 63.200 -0.061 0.000 0.000 96 S HN 0.650 nan 8.310 nan 0.000 0.000 97 E N 2.131 122.258 120.200 -0.121 0.000 2.207 97 E HA 0.535 4.885 4.350 0.000 0.000 0.270 97 E C -0.251 176.295 176.600 -0.090 0.000 0.927 97 E CA -0.809 55.535 56.400 -0.094 0.000 0.799 97 E CB 1.798 31.444 29.700 -0.091 0.000 1.172 97 E HN 0.714 nan 8.360 nan 0.000 0.404 98 L N 0.947 122.121 121.223 -0.081 0.000 2.439 98 L HA 0.135 4.475 4.340 0.000 0.000 0.269 98 L C 0.486 177.364 176.870 0.014 0.000 1.179 98 L CA -0.499 54.290 54.840 -0.085 0.000 0.828 98 L CB 0.501 42.429 42.059 -0.218 0.000 1.106 98 L HN 0.215 nan 8.230 nan 0.000 0.467 99 V N 3.933 123.879 119.914 0.052 0.000 2.224 99 V HA 0.180 4.300 4.120 0.000 0.000 0.289 99 V C 0.204 176.486 176.094 0.313 0.000 1.518 99 V CA -0.051 62.328 62.300 0.131 0.000 1.533 99 V CB -0.631 31.212 31.823 0.032 0.000 1.460 99 V HN 0.712 nan 8.190 nan 0.000 0.515 100 M N 0.187 119.956 119.600 0.281 0.000 2.619 100 M HA 0.669 5.149 4.480 0.000 0.000 0.297 100 M C -2.496 173.875 176.300 0.118 0.000 1.229 100 M CA -1.922 53.547 55.300 0.281 0.000 0.860 100 M CB 1.751 34.374 32.600 0.038 0.000 1.741 100 M HN -0.181 nan 8.290 nan 0.000 0.462 101 P HA -0.241 nan 4.420 nan 0.000 0.212 101 P C 1.201 178.363 177.300 -0.230 0.000 1.174 101 P CA 1.860 64.737 63.100 -0.372 0.000 0.934 101 P CB -0.354 30.836 31.700 -0.850 0.000 0.791 102 Y N 0.242 120.211 120.300 -0.551 0.000 2.264 102 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 102 Y C 1.929 177.771 175.900 -0.097 0.000 1.204 102 Y CA 2.412 60.358 58.100 -0.256 0.000 1.228 102 Y CB -0.904 37.410 38.460 -0.243 0.000 0.971 102 Y HN 0.105 nan 8.280 nan 0.000 0.538 103 T N -5.503 109.108 114.554 0.094 0.000 3.000 103 T HA 0.057 4.407 4.350 0.000 0.000 0.248 103 T C 1.780 176.528 174.700 0.079 0.000 1.034 103 T CA 0.592 62.747 62.100 0.091 0.000 1.060 103 T CB -0.776 68.143 68.868 0.085 0.000 0.983 103 T HN 0.072 nan 8.240 nan 0.000 0.482 104 V N 1.983 121.953 119.914 0.094 0.000 2.231 104 V HA 0.156 4.276 4.120 0.000 0.000 0.250 104 V C 1.674 177.854 176.094 0.143 0.000 1.058 104 V CA 1.892 64.272 62.300 0.135 0.000 1.022 104 V CB -1.229 30.616 31.823 0.036 0.000 0.640 104 V HN 0.871 nan 8.190 nan 0.000 0.445 105 G N -2.680 106.191 108.800 0.118 0.000 2.682 105 G HA2 0.455 4.415 3.960 0.000 0.000 0.290 105 G HA3 0.455 4.415 3.960 0.000 0.000 0.290 105 G C 0.230 175.193 174.900 0.105 0.000 1.425 105 G CA 0.465 45.653 45.100 0.147 0.000 0.807 105 G HN 0.029 nan 8.290 nan 0.000 0.482 106 T N -0.453 114.175 114.554 0.123 0.000 2.668 106 T HA -0.115 4.235 4.350 0.000 0.000 0.262 106 T C 1.768 176.552 174.700 0.139 0.000 1.045 106 T CA 1.817 63.965 62.100 0.080 0.000 1.152 106 T CB -0.318 68.608 68.868 0.097 0.000 0.864 106 T HN 0.489 nan 8.240 nan 0.000 0.419 107 W N 2.031 123.386 121.300 0.090 0.000 2.315 107 W HA -0.127 4.533 4.660 0.000 0.000 0.323 107 W C 2.103 178.697 176.519 0.125 0.000 1.233 107 W CA 0.896 58.312 57.345 0.118 0.000 1.267 107 W CB -0.680 28.893 29.460 0.187 0.000 1.160 107 W HN 0.059 nan 8.180 nan 0.000 0.474 108 L N 1.727 123.180 121.223 0.382 0.000 2.043 108 L HA -0.238 4.102 4.340 0.000 0.000 0.212 108 L C 2.496 179.327 176.870 -0.066 0.000 1.075 108 L CA 2.585 57.498 54.840 0.122 0.000 0.752 108 L CB -1.368 40.739 42.059 0.079 0.000 0.891 108 L HN 0.214 nan 8.230 nan 0.000 0.432 109 R N -0.367 120.113 120.500 -0.034 0.000 2.083 109 R HA -0.170 4.170 4.340 0.000 0.000 0.237 109 R C 2.199 178.505 176.300 0.009 0.000 1.137 109 R CA 1.808 57.890 56.100 -0.031 0.000 0.951 109 R CB -0.663 29.526 30.300 -0.184 0.000 0.851 109 R HN 0.466 nan 8.270 nan 0.000 0.434 110 G N 0.816 109.551 108.800 -0.107 0.000 2.545 110 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 110 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 110 G C 1.519 176.330 174.900 -0.149 0.000 1.218 110 G CA 1.894 46.908 45.100 -0.144 0.000 0.787 110 G HN 0.372 nan 8.290 nan 0.000 0.571 111 V N -0.274 119.461 119.914 -0.299 0.000 2.237 111 V HA -0.016 4.104 4.120 0.000 0.000 0.245 111 V C 3.060 179.249 176.094 0.158 0.000 1.046 111 V CA 2.343 64.551 62.300 -0.153 0.000 1.007 111 V CB -1.515 30.051 31.823 -0.428 0.000 0.638 111 V HN 0.507 nan 8.190 nan 0.000 0.445 112 A N 0.827 123.704 122.820 0.094 0.000 2.042 112 A HA -0.092 4.228 4.320 0.000 0.000 0.222 112 A C 2.465 180.226 177.584 0.295 0.000 1.167 112 A CA 2.732 54.914 52.037 0.242 0.000 0.649 112 A CB -1.177 17.887 19.000 0.106 0.000 0.809 112 A HN 1.163 nan 8.150 nan 0.000 0.457 113 A N 0.291 123.127 122.820 0.027 0.000 1.978 113 A HA -0.212 4.108 4.320 0.000 0.000 0.220 113 A C 1.701 179.089 177.584 -0.326 0.000 1.170 113 A CA 1.505 53.148 52.037 -0.656 0.000 0.636 113 A CB -0.858 17.901 19.000 -0.402 0.000 0.810 113 A HN 0.764 nan 8.150 nan 0.000 0.448 114 N N -1.545 117.102 118.700 -0.089 0.000 2.609 114 N HA -0.052 4.688 4.740 0.000 0.000 0.190 114 N C -0.552 174.723 175.510 -0.391 0.000 1.157 114 N CA 0.062 52.940 53.050 -0.287 0.000 0.918 114 N CB 0.064 38.259 38.487 -0.486 0.000 0.978 114 N HN 0.593 nan 8.380 nan 0.000 0.448 115 W N -0.252 120.977 121.300 -0.118 0.000 2.785 115 W HA 0.241 4.901 4.660 0.000 0.000 0.333 115 W C 0.699 177.203 176.519 -0.026 0.000 1.062 115 W CA -0.805 56.514 57.345 -0.044 0.000 1.233 115 W CB 1.616 31.085 29.460 0.016 0.000 1.413 115 W HN -0.143 nan 8.180 nan 0.000 0.489 116 S N 1.539 117.346 115.700 0.179 0.000 2.368 116 S HA -0.078 4.392 4.470 0.000 0.000 0.225 116 S C 0.720 175.475 174.600 0.258 0.000 1.030 116 S CA 1.290 59.576 58.200 0.142 0.000 0.999 116 S CB 0.183 63.426 63.200 0.072 0.000 0.844 116 S HN 0.315 nan 8.310 nan 0.000 0.459 117 K N -1.050 119.533 120.400 0.304 0.000 2.208 117 K HA 0.581 4.901 4.320 0.000 0.000 0.241 117 K C -1.349 175.579 176.600 0.548 0.000 1.087 117 K CA -0.825 55.709 56.287 0.410 0.000 0.883 117 K CB 1.820 34.475 32.500 0.258 0.000 1.360 117 K HN 0.258 nan 8.250 nan 0.000 0.496 118 Y N -2.913 117.558 120.300 0.286 0.000 2.852 118 Y HA 0.552 5.102 4.550 0.000 0.000 0.350 118 Y C -1.536 174.419 175.900 0.092 0.000 1.272 118 Y CA -1.168 57.041 58.100 0.183 0.000 1.086 118 Y CB 1.038 39.401 38.460 -0.162 0.000 1.408 118 Y HN 0.472 nan 8.280 nan 0.000 0.447 119 S N -0.052 115.452 115.700 -0.327 0.000 2.562 119 S HA 0.494 4.964 4.470 0.000 0.000 0.274 119 S C -2.195 172.205 174.600 -0.333 0.000 1.160 119 S CA -0.663 57.161 58.200 -0.625 0.000 0.933 119 S CB 0.465 63.074 63.200 -0.985 0.000 1.100 119 S HN 0.682 nan 8.310 nan 0.000 0.468 120 W N 4.973 126.170 121.300 -0.172 0.000 2.266 120 W HA 0.380 5.040 4.660 0.000 0.000 0.317 120 W C 1.238 177.690 176.519 -0.110 0.000 1.310 120 W CA -0.563 56.736 57.345 -0.076 0.000 1.207 120 W CB 0.646 30.049 29.460 -0.094 0.000 1.199 120 W HN 0.568 nan 8.180 nan 0.000 0.544 121 L N 2.311 123.668 121.223 0.222 0.000 2.425 121 L HA 0.173 4.513 4.340 0.000 0.000 0.215 121 L C 0.656 177.571 176.870 0.075 0.000 1.065 121 L CA 0.672 55.565 54.840 0.088 0.000 0.842 121 L CB 0.313 42.415 42.059 0.072 0.000 1.033 121 L HN 0.410 nan 8.230 nan 0.000 0.474 122 S N -0.552 115.212 115.700 0.106 0.000 2.590 122 S HA 0.458 4.928 4.470 0.000 0.000 0.286 122 S C -1.279 173.289 174.600 -0.052 0.000 1.147 122 S CA -0.493 57.711 58.200 0.006 0.000 0.963 122 S CB 1.359 64.556 63.200 -0.006 0.000 1.124 122 S HN -0.173 nan 8.310 nan 0.000 0.458 123 V N 5.171 124.960 119.914 -0.208 0.000 2.588 123 V HA 0.736 4.856 4.120 0.000 0.000 0.304 123 V C -0.099 175.803 176.094 -0.319 0.000 1.042 123 V CA -0.775 61.287 62.300 -0.397 0.000 0.877 123 V CB 1.875 33.239 31.823 -0.765 0.000 0.996 123 V HN 0.853 nan 8.190 nan 0.000 0.425 124 R N 3.366 123.650 120.500 -0.361 0.000 2.510 124 R HA 0.495 4.835 4.340 0.000 0.000 0.294 124 R C -2.135 173.996 176.300 -0.282 0.000 1.056 124 R CA -0.551 55.389 56.100 -0.267 0.000 0.918 124 R CB 1.400 31.516 30.300 -0.306 0.000 1.187 124 R HN 0.678 nan 8.270 nan 0.000 0.437 125 Y N 2.381 122.658 120.300 -0.038 0.000 2.335 125 Y HA 0.334 4.884 4.550 0.000 0.000 0.339 125 Y C 0.046 175.933 175.900 -0.022 0.000 0.987 125 Y CA -0.224 57.865 58.100 -0.018 0.000 1.140 125 Y CB 2.393 40.838 38.460 -0.025 0.000 1.173 125 Y HN 0.425 nan 8.280 nan 0.000 0.486 126 T N 3.511 118.170 114.554 0.175 0.000 2.841 126 T HA 0.217 4.567 4.350 0.000 0.000 0.283 126 T C -1.395 173.443 174.700 0.229 0.000 1.000 126 T CA -0.731 61.472 62.100 0.171 0.000 0.977 126 T CB 0.778 69.749 68.868 0.171 0.000 0.979 126 T HN 0.426 nan 8.240 nan 0.000 0.446 127 Y N 3.338 123.692 120.300 0.090 0.000 2.310 127 Y HA 0.699 5.249 4.550 0.000 0.000 0.326 127 Y C -0.781 175.178 175.900 0.097 0.000 1.151 127 Y CA -1.183 56.959 58.100 0.070 0.000 1.195 127 Y CB 0.605 39.056 38.460 -0.014 0.000 1.210 127 Y HN 0.560 nan 8.280 nan 0.000 0.483 128 I N 8.738 128.836 120.570 -0.785 0.000 2.534 128 I HA 0.261 4.431 4.170 0.000 0.000 0.286 128 I C -2.395 173.347 176.117 -0.625 0.000 1.094 128 I CA -2.229 58.780 61.300 -0.486 0.000 1.055 128 I CB 2.425 40.377 38.000 -0.080 0.000 1.225 128 I HN 0.515 nan 8.210 nan 0.000 0.435 129 P HA 0.037 nan 4.420 nan 0.000 0.271 129 P C 0.119 177.402 177.300 -0.028 0.000 1.238 129 P CA 0.157 63.203 63.100 -0.090 0.000 0.794 129 P CB 0.930 32.694 31.700 0.107 0.000 0.959 130 S N -2.781 112.945 115.700 0.044 0.000 2.631 130 S HA 0.087 4.557 4.470 0.000 0.000 0.248 130 S C 0.785 175.423 174.600 0.062 0.000 0.949 130 S CA -0.371 57.853 58.200 0.040 0.000 1.470 130 S CB -1.373 61.840 63.200 0.022 0.000 1.248 130 S HN 0.703 nan 8.310 nan 0.000 0.662 131 C N 1.231 120.594 119.300 0.104 0.000 2.534 131 C HA 0.921 5.382 4.460 0.000 0.000 0.398 131 C C -2.605 172.438 174.990 0.087 0.000 1.609 131 C CA -1.801 57.277 59.018 0.101 0.000 1.916 131 C CB -0.634 27.191 27.740 0.142 0.000 1.954 131 C HN 0.255 nan 8.230 nan 0.000 0.508 132 P HA 0.287 nan 4.420 nan 0.000 0.279 132 P C 0.721 177.926 177.300 -0.158 0.000 1.252 132 P CA -0.163 62.911 63.100 -0.044 0.000 0.811 132 P CB 0.892 32.557 31.700 -0.059 0.000 1.035 133 S N -0.602 114.904 115.700 -0.323 0.000 2.488 133 S HA -0.158 4.312 4.470 0.000 0.000 0.246 133 S C 1.309 175.218 174.600 -1.151 0.000 0.992 133 S CA 1.640 59.344 58.200 -0.826 0.000 0.963 133 S CB -1.035 61.791 63.200 -0.625 0.000 0.754 133 S HN 0.530 nan 8.310 nan 0.000 0.519 134 S N 1.744 117.115 115.700 -0.549 0.000 2.460 134 S HA 0.125 4.595 4.470 0.000 0.000 0.185 134 S C 0.865 175.397 174.600 -0.113 0.000 0.908 134 S CA 0.400 58.398 58.200 -0.336 0.000 0.894 134 S CB -1.723 61.374 63.200 -0.171 0.000 0.855 134 S HN 0.976 nan 8.310 nan 0.000 0.574 135 T N 2.208 116.751 114.554 -0.018 0.000 2.439 135 T HA 0.012 4.362 4.350 0.000 0.000 0.516 135 T C 0.342 175.145 174.700 0.173 0.000 0.826 135 T CA 0.073 62.221 62.100 0.080 0.000 3.736 135 T CB -2.195 66.734 68.868 0.102 0.000 0.873 135 T HN 1.116 nan 8.240 nan 0.000 0.244 136 A N 2.574 125.471 122.820 0.128 0.000 2.520 136 A HA 0.626 4.946 4.320 0.000 0.000 0.235 136 A C 1.165 178.815 177.584 0.110 0.000 1.065 136 A CA 0.244 52.368 52.037 0.145 0.000 0.764 136 A CB -0.041 19.013 19.000 0.091 0.000 1.002 136 A HN 2.430 nan 8.150 nan 0.000 0.502 137 G N -0.244 108.605 108.800 0.081 0.000 2.368 137 G HA2 0.582 4.542 3.960 0.000 0.000 0.301 137 G HA3 0.582 4.542 3.960 0.000 0.000 0.301 137 G C -0.765 174.086 174.900 -0.083 0.000 1.640 137 G CA 0.011 45.115 45.100 0.008 0.000 0.941 137 G HN 1.956 nan 8.290 nan 0.000 0.695 138 S N 0.688 116.301 115.700 -0.145 0.000 2.568 138 S HA 0.851 5.321 4.470 0.000 0.000 0.293 138 S C -0.646 173.687 174.600 -0.444 0.000 1.089 138 S CA -0.950 57.066 58.200 -0.306 0.000 0.945 138 S CB 2.358 65.408 63.200 -0.250 0.000 1.077 138 S HN 1.311 nan 8.310 nan 0.000 0.485 139 I N 2.186 122.359 120.570 -0.661 0.000 2.545 139 I HA 0.511 4.681 4.170 0.000 0.000 0.292 139 I C -1.423 174.254 176.117 -0.733 0.000 1.040 139 I CA -0.429 60.496 61.300 -0.625 0.000 1.068 139 I CB 1.844 39.376 38.000 -0.779 0.000 1.251 139 I HN 0.877 nan 8.210 nan 0.000 0.424 140 H N 7.551 126.525 119.070 -0.159 0.000 2.600 140 H HA 0.556 5.112 4.556 0.000 0.000 0.357 140 H C -1.041 174.231 175.328 -0.093 0.000 1.106 140 H CA -0.665 55.336 56.048 -0.079 0.000 1.193 140 H CB 2.393 32.211 29.762 0.094 0.000 1.594 140 H HN 0.500 nan 8.280 nan 0.000 0.526 141 M N 1.586 121.186 119.600 0.001 0.000 2.393 141 M HA 0.558 5.038 4.480 0.000 0.000 0.299 141 M C 0.109 176.352 176.300 -0.096 0.000 1.103 141 M CA -0.621 54.603 55.300 -0.127 0.000 0.910 141 M CB 3.168 35.624 32.600 -0.241 0.000 1.659 141 M HN 0.739 nan 8.290 nan 0.000 0.445 142 G N 1.357 110.022 108.800 -0.225 0.000 2.684 142 G HA2 0.846 4.806 3.960 0.000 0.000 0.290 142 G HA3 0.846 4.806 3.960 0.000 0.000 0.290 142 G C -2.243 172.417 174.900 -0.400 0.000 1.425 142 G CA -0.443 44.549 45.100 -0.180 0.000 0.822 142 G HN 0.443 nan 8.290 nan 0.000 0.482 143 F N 0.181 120.134 119.950 0.005 0.000 2.507 143 F HA 0.555 5.082 4.527 0.000 0.000 0.325 143 F C 0.416 176.147 175.800 -0.115 0.000 1.116 143 F CA -0.602 57.324 58.000 -0.123 0.000 0.930 143 F CB 2.577 41.491 39.000 -0.142 0.000 1.146 143 F HN 0.229 nan 8.300 nan 0.000 0.447 144 Q N 1.956 121.746 119.800 -0.018 0.000 2.306 144 Q HA 0.340 4.680 4.340 0.000 0.000 0.265 144 Q C -0.755 175.126 176.000 -0.199 0.000 1.022 144 Q CA -0.590 55.224 55.803 0.018 0.000 0.853 144 Q CB 2.308 31.065 28.738 0.031 0.000 1.327 144 Q HN 0.748 nan 8.270 nan 0.000 0.449 145 Y N -0.719 119.635 120.300 0.089 0.000 2.526 145 Y HA 0.091 4.641 4.550 0.000 0.000 0.265 145 Y C 0.201 176.153 175.900 0.087 0.000 1.092 145 Y CA -0.258 57.889 58.100 0.079 0.000 1.277 145 Y CB 0.900 39.394 38.460 0.058 0.000 1.228 145 Y HN 0.541 nan 8.280 nan 0.000 0.507 146 D N 0.148 120.672 120.400 0.208 0.000 2.454 146 D HA 0.147 4.787 4.640 0.000 0.000 0.225 146 D C 1.045 177.416 176.300 0.118 0.000 1.081 146 D CA -0.082 54.008 54.000 0.149 0.000 0.864 146 D CB 0.720 41.592 40.800 0.120 0.000 1.040 146 D HN -0.071 nan 8.370 nan 0.000 0.517 147 M N 2.645 122.321 119.600 0.126 0.000 2.514 147 M HA -0.124 4.356 4.480 0.000 0.000 0.259 147 M C 1.676 178.030 176.300 0.090 0.000 1.073 147 M CA 0.723 56.097 55.300 0.123 0.000 1.049 147 M CB -1.338 31.369 32.600 0.178 0.000 1.392 147 M HN 0.562 nan 8.290 nan 0.000 0.466 148 A N -0.247 122.618 122.820 0.076 0.000 1.897 148 A HA -0.067 4.253 4.320 0.000 0.000 0.215 148 A C 0.849 178.461 177.584 0.047 0.000 1.181 148 A CA 0.624 52.693 52.037 0.053 0.000 0.620 148 A CB -0.405 18.623 19.000 0.046 0.000 0.821 148 A HN 0.355 nan 8.150 nan 0.000 0.443 149 D N 1.581 122.013 120.400 0.054 0.000 2.478 149 D HA 0.164 4.804 4.640 0.000 0.000 0.234 149 D C 0.433 176.754 176.300 0.036 0.000 1.154 149 D CA 1.050 55.077 54.000 0.045 0.000 0.874 149 D CB 0.349 41.182 40.800 0.055 0.000 1.198 149 D HN 0.416 nan 8.370 nan 0.000 0.455 150 T N -1.673 112.895 114.554 0.024 0.000 2.851 150 T HA 0.269 4.619 4.350 0.000 0.000 0.298 150 T C 0.590 175.297 174.700 0.011 0.000 0.977 150 T CA -1.045 61.065 62.100 0.017 0.000 1.126 150 T CB 0.706 69.579 68.868 0.009 0.000 0.916 150 T HN 0.085 nan 8.240 nan 0.000 0.529 151 V N 5.748 125.667 119.914 0.010 0.000 2.720 151 V HA 0.087 4.207 4.120 0.000 0.000 0.307 151 V C -1.625 174.461 176.094 -0.013 0.000 1.071 151 V CA -1.097 61.202 62.300 -0.001 0.000 1.199 151 V CB -0.509 31.312 31.823 -0.002 0.000 0.900 151 V HN 0.828 nan 8.190 nan 0.000 0.494 152 P HA -0.009 nan 4.420 nan 0.000 0.267 152 P C 0.461 177.740 177.300 -0.036 0.000 1.201 152 P CA 0.300 63.377 63.100 -0.039 0.000 0.775 152 P CB 0.615 32.279 31.700 -0.060 0.000 0.854 153 V N 0.974 120.865 119.914 -0.038 0.000 3.455 153 V HA 0.099 4.219 4.120 0.000 0.000 0.250 153 V C 0.376 176.445 176.094 -0.041 0.000 1.230 153 V CA 1.365 63.645 62.300 -0.032 0.000 1.105 153 V CB 0.181 31.990 31.823 -0.024 0.000 0.850 153 V HN 0.702 nan 8.190 nan 0.000 0.461 154 S N -1.108 114.558 115.700 -0.058 0.000 2.566 154 S HA 0.416 4.886 4.470 0.000 0.000 0.298 154 S C 0.637 175.168 174.600 -0.114 0.000 1.083 154 S CA 0.269 58.426 58.200 -0.072 0.000 0.978 154 S CB 1.374 64.534 63.200 -0.067 0.000 1.073 154 S HN 0.465 nan 8.310 nan 0.000 0.491 155 V N 2.126 121.956 119.914 -0.139 0.000 2.720 155 V HA -0.169 3.951 4.120 0.000 0.000 0.256 155 V C 1.849 177.774 176.094 -0.281 0.000 1.082 155 V CA 2.069 64.223 62.300 -0.244 0.000 1.101 155 V CB -1.184 30.457 31.823 -0.303 0.000 0.693 155 V HN 0.902 nan 8.190 nan 0.000 0.479 156 N N 0.351 118.934 118.700 -0.193 0.000 2.104 156 N HA -0.223 4.517 4.740 0.000 0.000 0.190 156 N C 1.818 177.210 175.510 -0.196 0.000 1.024 156 N CA 2.269 55.213 53.050 -0.177 0.000 0.853 156 N CB -0.204 38.216 38.487 -0.113 0.000 1.008 156 N HN 0.723 nan 8.380 nan 0.000 0.424 157 Q N -0.007 119.691 119.800 -0.169 0.000 2.212 157 Q HA 0.027 4.367 4.340 0.000 0.000 0.199 157 Q C 2.005 177.886 176.000 -0.199 0.000 0.950 157 Q CA 0.296 56.011 55.803 -0.147 0.000 0.863 157 Q CB -0.039 28.642 28.738 -0.095 0.000 0.944 157 Q HN 0.143 nan 8.270 nan 0.000 0.465 158 L N 1.409 122.486 121.223 -0.243 0.000 2.131 158 L HA -0.160 4.180 4.340 0.000 0.000 0.210 158 L C 2.288 178.813 176.870 -0.576 0.000 1.092 158 L CA 2.060 56.732 54.840 -0.280 0.000 0.759 158 L CB -0.571 41.355 42.059 -0.221 0.000 0.903 158 L HN 0.234 nan 8.230 nan 0.000 0.435 159 S N -1.435 113.765 115.700 -0.834 0.000 2.474 159 S HA -0.114 4.356 4.470 0.000 0.000 0.235 159 S C 1.712 175.946 174.600 -0.610 0.000 0.997 159 S CA 0.987 58.382 58.200 -1.342 0.000 0.949 159 S CB -0.676 62.019 63.200 -0.842 0.000 0.766 159 S HN 0.559 nan 8.310 nan 0.000 0.517 160 N N 1.347 119.854 118.700 -0.321 0.000 2.333 160 N HA 0.214 4.954 4.740 0.000 0.000 0.178 160 N C 0.698 176.177 175.510 -0.051 0.000 1.018 160 N CA 0.143 53.112 53.050 -0.136 0.000 0.882 160 N CB -0.535 37.896 38.487 -0.092 0.000 0.984 160 N HN 0.421 nan 8.380 nan 0.000 0.434 161 L N 1.725 122.918 121.223 -0.051 0.000 2.535 161 L HA -0.093 4.247 4.340 0.000 0.000 0.301 161 L C 1.252 178.209 176.870 0.145 0.000 1.275 161 L CA 0.113 54.989 54.840 0.061 0.000 0.843 161 L CB 0.285 42.380 42.059 0.060 0.000 1.094 161 L HN 0.074 nan 8.230 nan 0.000 0.532 162 R N 1.688 122.318 120.500 0.217 0.000 2.449 162 R HA 0.083 4.423 4.340 0.000 0.000 0.296 162 R C 0.628 177.120 176.300 0.319 0.000 1.047 162 R CA 0.828 57.082 56.100 0.256 0.000 1.018 162 R CB 0.006 30.504 30.300 0.330 0.000 0.962 162 R HN 0.860 nan 8.270 nan 0.000 0.428 163 G N 3.959 112.909 108.800 0.251 0.000 2.272 163 G HA2 -0.327 3.633 3.960 0.000 0.000 0.280 163 G HA3 -0.327 3.633 3.960 0.000 0.000 0.280 163 G C -0.239 174.763 174.900 0.170 0.000 1.067 163 G CA 0.410 45.651 45.100 0.235 0.000 0.902 163 G HN 0.702 nan 8.290 nan 0.000 0.500 164 Y N 0.027 120.351 120.300 0.039 0.000 2.425 164 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 164 Y C 0.119 176.018 175.900 -0.002 0.000 1.157 164 Y CA -0.504 57.594 58.100 -0.004 0.000 1.372 164 Y CB 1.127 39.586 38.460 -0.003 0.000 1.253 164 Y HN 0.334 nan 8.280 nan 0.000 0.536 165 V N 5.808 125.297 119.914 -0.708 0.000 2.711 165 V HA 0.398 4.518 4.120 0.000 0.000 0.304 165 V C -0.750 174.936 176.094 -0.680 0.000 1.097 165 V CA -0.768 61.160 62.300 -0.621 0.000 0.906 165 V CB 1.684 33.342 31.823 -0.275 0.000 1.015 165 V HN 0.830 nan 8.190 nan 0.000 0.427 166 S N 2.967 118.321 115.700 -0.577 0.000 2.600 166 S HA 1.003 5.473 4.470 0.000 0.000 0.300 166 S C -0.310 174.106 174.600 -0.306 0.000 1.087 166 S CA 0.269 58.271 58.200 -0.330 0.000 0.965 166 S CB 2.105 65.294 63.200 -0.017 0.000 1.089 166 S HN 1.667 nan 8.310 nan 0.000 0.496 167 G N 1.780 110.351 108.800 -0.381 0.000 2.489 167 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 167 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 167 G C -1.947 172.711 174.900 -0.403 0.000 1.487 167 G CA -0.738 44.158 45.100 -0.339 0.000 0.795 167 G HN 0.607 nan 8.290 nan 0.000 0.513 168 Q N 0.447 119.997 119.800 -0.417 0.000 2.300 168 Q HA 0.112 4.452 4.340 0.000 0.000 0.280 168 Q C 1.767 177.453 176.000 -0.524 0.000 1.033 168 Q CA -0.121 55.371 55.803 -0.517 0.000 0.903 168 Q CB 1.693 29.931 28.738 -0.832 0.000 1.195 168 Q HN 0.379 nan 8.270 nan 0.000 0.386 169 V N 3.820 123.536 119.914 -0.330 0.000 2.527 169 V HA -0.232 3.888 4.120 0.000 0.000 0.255 169 V C 1.570 177.731 176.094 0.111 0.000 1.081 169 V CA 2.094 64.320 62.300 -0.123 0.000 1.092 169 V CB -0.471 31.367 31.823 0.025 0.000 0.673 169 V HN 0.828 nan 8.190 nan 0.000 0.470 170 W N -1.984 119.375 121.300 0.098 0.000 3.103 170 W HA 0.424 5.084 4.660 0.000 0.000 0.325 170 W C 0.999 177.573 176.519 0.092 0.000 1.170 170 W CA 0.257 57.663 57.345 0.101 0.000 1.712 170 W CB -0.584 28.906 29.460 0.050 0.000 1.068 170 W HN 0.200 nan 8.180 nan 0.000 0.592 171 S N 0.604 115.906 115.700 -0.663 0.000 2.652 171 S HA 0.521 4.991 4.470 0.000 0.000 0.267 171 S C 1.424 175.955 174.600 -0.115 0.000 1.201 171 S CA 1.139 59.025 58.200 -0.525 0.000 0.996 171 S CB 0.532 63.287 63.200 -0.742 0.000 1.054 171 S HN 0.801 nan 8.310 nan 0.000 0.561 172 G N 0.247 109.001 108.800 -0.077 0.000 2.176 172 G HA2 -0.285 3.676 3.960 0.000 0.000 0.253 172 G HA3 -0.285 3.676 3.960 0.000 0.000 0.253 172 G C 0.834 175.743 174.900 0.015 0.000 0.979 172 G CA 0.934 46.045 45.100 0.018 0.000 0.641 172 G HN 1.284 nan 8.290 nan 0.000 0.530 173 S N -0.102 115.602 115.700 0.006 0.000 2.469 173 S HA 0.239 4.709 4.470 0.000 0.000 0.238 173 S C 2.445 177.018 174.600 -0.046 0.000 0.998 173 S CA 1.476 59.670 58.200 -0.010 0.000 0.957 173 S CB -0.171 63.044 63.200 0.025 0.000 0.764 173 S HN 1.659 nan 8.310 nan 0.000 0.514 174 A N 1.876 124.666 122.820 -0.050 0.000 2.014 174 A HA 0.314 4.634 4.320 0.000 0.000 0.218 174 A C 2.286 179.769 177.584 -0.169 0.000 1.163 174 A CA 1.038 53.017 52.037 -0.097 0.000 0.652 174 A CB -1.397 17.554 19.000 -0.082 0.000 0.808 174 A HN 0.583 nan 8.150 nan 0.000 0.449 175 G N -0.048 108.692 108.800 -0.099 0.000 2.498 175 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 175 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 175 G C 1.337 176.147 174.900 -0.150 0.000 1.119 175 G CA 1.008 46.059 45.100 -0.082 0.000 0.766 175 G HN 0.481 nan 8.290 nan 0.000 0.552 176 L N 1.952 123.082 121.223 -0.155 0.000 2.103 176 L HA -0.249 4.091 4.340 0.000 0.000 0.215 176 L C 2.949 179.694 176.870 -0.208 0.000 1.080 176 L CA 2.153 56.885 54.840 -0.179 0.000 0.764 176 L CB -1.139 40.822 42.059 -0.163 0.000 0.890 176 L HN 0.491 nan 8.230 nan 0.000 0.435 177 c N -1.947 116.479 118.600 -0.290 0.000 2.401 177 c HA -0.164 4.406 4.570 0.000 0.000 0.286 177 c C 2.449 176.373 174.090 -0.277 0.000 1.332 177 c CA 0.301 56.443 56.329 -0.312 0.000 1.795 177 c CB -2.156 40.118 42.510 -0.393 0.000 1.922 177 c HN 0.512 nan 8.230 nan 0.000 0.520 178 F N 1.432 121.318 119.950 -0.106 0.000 2.234 178 F HA 0.217 4.744 4.527 0.000 0.000 0.296 178 F C 2.438 178.148 175.800 -0.150 0.000 1.089 178 F CA 0.789 58.724 58.000 -0.108 0.000 1.343 178 F CB -0.580 38.368 39.000 -0.087 0.000 1.040 178 F HN 0.175 nan 8.300 nan 0.000 0.498 179 I N 0.515 121.079 120.570 -0.010 0.000 2.193 179 I HA -0.270 3.900 4.170 0.000 0.000 0.240 179 I C 1.721 177.731 176.117 -0.179 0.000 1.084 179 I CA 1.736 62.943 61.300 -0.155 0.000 1.365 179 I CB -0.709 37.099 38.000 -0.320 0.000 1.064 179 I HN 0.231 nan 8.210 nan 0.000 0.410 180 N N 0.880 119.481 118.700 -0.166 0.000 2.461 180 N HA 0.027 4.767 4.740 0.000 0.000 0.188 180 N C 1.488 176.933 175.510 -0.108 0.000 1.134 180 N CA 0.667 53.630 53.050 -0.144 0.000 0.878 180 N CB 0.279 38.685 38.487 -0.136 0.000 0.972 180 N HN 0.408 nan 8.380 nan 0.000 0.456 181 G N 0.940 109.686 108.800 -0.090 0.000 2.220 181 G HA2 -0.424 3.536 3.960 0.000 0.000 0.269 181 G HA3 -0.424 3.536 3.960 0.000 0.000 0.269 181 G C 0.496 175.363 174.900 -0.055 0.000 0.977 181 G CA 1.048 46.112 45.100 -0.059 0.000 0.634 181 G HN 0.729 nan 8.290 nan 0.000 0.539 182 T N -1.711 112.798 114.554 -0.075 0.000 2.616 182 T HA 0.525 4.875 4.350 0.000 0.000 0.327 182 T C 0.854 175.509 174.700 -0.075 0.000 1.049 182 T CA 1.254 63.310 62.100 -0.073 0.000 1.022 182 T CB 0.434 69.251 68.868 -0.085 0.000 1.009 182 T HN 1.716 nan 8.240 nan 0.000 0.535 183 R N -0.616 119.844 120.500 -0.067 0.000 2.490 183 R HA 0.500 4.840 4.340 0.000 0.000 0.280 183 R C 0.530 176.769 176.300 -0.102 0.000 1.077 183 R CA -0.487 55.575 56.100 -0.064 0.000 1.065 183 R CB -1.068 29.204 30.300 -0.047 0.000 1.003 183 R HN 0.931 nan 8.270 nan 0.000 0.470 184 c N 0.872 119.402 118.600 -0.117 0.000 2.382 184 c HA 0.846 5.416 4.570 0.000 0.000 0.363 184 c C 1.985 176.003 174.090 -0.119 0.000 1.213 184 c CA 0.477 56.700 56.329 -0.177 0.000 2.363 184 c CB 1.510 43.861 42.510 -0.266 0.000 2.397 184 c HN 1.116 nan 8.230 nan 0.000 0.573 185 S N 0.379 116.002 115.700 -0.128 0.000 3.064 185 S HA 0.354 4.824 4.470 0.000 0.000 0.170 185 S C -0.121 174.435 174.600 -0.073 0.000 0.713 185 S CA 0.307 58.458 58.200 -0.083 0.000 0.891 185 S CB -0.372 62.783 63.200 -0.075 0.000 0.772 185 S HN 0.783 nan 8.310 nan 0.000 0.701 186 D N 1.560 121.916 120.400 -0.072 0.000 2.359 186 D HA 0.448 5.088 4.640 0.000 0.000 0.230 186 D C 0.512 176.772 176.300 -0.067 0.000 1.118 186 D CA 0.142 54.111 54.000 -0.053 0.000 0.844 186 D CB 1.182 41.959 40.800 -0.038 0.000 1.059 186 D HN 0.300 nan 8.370 nan 0.000 0.493 187 T N -0.391 114.136 114.554 -0.044 0.000 3.176 187 T HA 0.068 4.418 4.350 0.000 0.000 0.263 187 T C 1.441 176.156 174.700 0.025 0.000 1.021 187 T CA 0.183 62.270 62.100 -0.022 0.000 0.905 187 T CB -0.143 68.753 68.868 0.045 0.000 1.057 187 T HN 0.209 nan 8.240 nan 0.000 0.558 188 S N 0.882 116.582 115.700 0.001 0.000 2.395 188 S HA -0.103 4.367 4.470 0.000 0.000 0.225 188 S C 2.108 176.697 174.600 -0.017 0.000 1.027 188 S CA 1.144 59.343 58.200 -0.001 0.000 0.965 188 S CB -0.967 62.229 63.200 -0.007 0.000 0.812 188 S HN 0.530 nan 8.310 nan 0.000 0.482 189 T N 1.710 116.248 114.554 -0.026 0.000 3.023 189 T HA 0.342 4.692 4.350 0.000 0.000 0.266 189 T C 0.725 175.400 174.700 -0.041 0.000 1.093 189 T CA 0.531 62.603 62.100 -0.046 0.000 1.129 189 T CB -0.819 68.023 68.868 -0.042 0.000 0.899 189 T HN 0.590 nan 8.240 nan 0.000 0.491 190 A N 1.171 123.988 122.820 -0.005 0.000 2.511 190 A HA 0.501 4.821 4.320 0.000 0.000 0.242 190 A C 0.055 177.676 177.584 0.061 0.000 1.069 190 A CA -0.192 51.873 52.037 0.047 0.000 0.763 190 A CB -0.246 18.817 19.000 0.105 0.000 1.001 190 A HN 0.629 nan 8.150 nan 0.000 0.498 191 I N 2.698 123.317 120.570 0.081 0.000 2.347 191 I HA 0.365 4.535 4.170 0.000 0.000 0.283 191 I C 0.312 176.490 176.117 0.100 0.000 1.058 191 I CA 0.272 61.600 61.300 0.048 0.000 1.202 191 I CB 0.694 38.719 38.000 0.041 0.000 1.386 191 I HN 0.571 nan 8.210 nan 0.000 0.475 192 S N 3.909 119.642 115.700 0.055 0.000 2.542 192 S HA 0.545 5.015 4.470 0.000 0.000 0.276 192 S C -0.890 173.687 174.600 -0.038 0.000 1.148 192 S CA -0.384 57.830 58.200 0.022 0.000 0.886 192 S CB 2.055 65.260 63.200 0.008 0.000 1.109 192 S HN 0.523 nan 8.310 nan 0.000 0.458 193 T N 1.682 116.225 114.554 -0.019 0.000 2.901 193 T HA 0.862 5.212 4.350 0.000 0.000 0.293 193 T C -0.902 173.885 174.700 0.145 0.000 1.084 193 T CA -0.034 62.089 62.100 0.038 0.000 1.008 193 T CB 1.661 70.544 68.868 0.024 0.000 1.170 193 T HN 1.034 nan 8.240 nan 0.000 0.509 194 T N 1.024 115.708 114.554 0.217 0.000 2.906 194 T HA 0.684 5.034 4.350 0.000 0.000 0.295 194 T C -0.982 173.779 174.700 0.101 0.000 1.061 194 T CA -0.883 61.306 62.100 0.149 0.000 1.000 194 T CB 1.398 70.244 68.868 -0.037 0.000 1.103 194 T HN 0.502 nan 8.240 nan 0.000 0.486 195 L N 2.952 124.044 121.223 -0.218 0.000 2.331 195 L HA 0.396 4.736 4.340 0.000 0.000 0.278 195 L C -0.122 176.616 176.870 -0.220 0.000 1.106 195 L CA -0.264 54.251 54.840 -0.541 0.000 0.824 195 L CB 0.522 42.196 42.059 -0.642 0.000 1.142 195 L HN 0.836 nan 8.230 nan 0.000 0.443 196 D N 4.900 125.225 120.400 -0.127 0.000 2.494 196 D HA -0.000 4.640 4.640 0.000 0.000 0.217 196 D C 1.283 177.558 176.300 -0.043 0.000 1.153 196 D CA -0.141 53.824 54.000 -0.058 0.000 0.954 196 D CB 0.690 41.468 40.800 -0.035 0.000 1.034 196 D HN 0.478 nan 8.370 nan 0.000 0.518 197 V N 1.673 121.562 119.914 -0.043 0.000 2.613 197 V HA -0.355 3.765 4.120 0.000 0.000 0.259 197 V C 2.085 178.171 176.094 -0.014 0.000 1.099 197 V CA 2.168 64.460 62.300 -0.014 0.000 1.115 197 V CB -1.455 30.363 31.823 -0.008 0.000 0.686 197 V HN 0.506 nan 8.190 nan 0.000 0.481 198 S N 0.697 116.381 115.700 -0.028 0.000 2.382 198 S HA -0.117 4.353 4.470 0.000 0.000 0.228 198 S C 1.516 176.094 174.600 -0.037 0.000 1.027 198 S CA 1.286 59.467 58.200 -0.032 0.000 0.991 198 S CB -0.499 62.681 63.200 -0.034 0.000 0.823 198 S HN 0.606 nan 8.310 nan 0.000 0.469 199 K N 1.044 121.409 120.400 -0.059 0.000 2.827 199 K HA 0.470 4.790 4.320 0.000 0.000 0.222 199 K C -1.007 175.562 176.600 -0.052 0.000 1.114 199 K CA -0.140 56.095 56.287 -0.087 0.000 1.206 199 K CB -0.112 32.282 32.500 -0.177 0.000 1.035 199 K HN 0.236 nan 8.250 nan 0.000 0.464 200 L N -1.043 120.198 121.223 0.029 0.000 2.379 200 L HA 0.389 4.729 4.340 0.000 0.000 0.269 200 L C 1.805 178.747 176.870 0.120 0.000 1.084 200 L CA 0.094 55.012 54.840 0.131 0.000 0.802 200 L CB 0.851 43.019 42.059 0.183 0.000 1.175 200 L HN 0.275 nan 8.230 nan 0.000 0.448 201 G N 1.791 110.696 108.800 0.175 0.000 2.666 201 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 201 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 201 G C 0.637 175.541 174.900 0.006 0.000 1.294 201 G CA 0.428 45.579 45.100 0.085 0.000 0.811 201 G HN 0.503 nan 8.290 nan 0.000 0.594 202 K N -0.249 120.089 120.400 -0.103 0.000 2.148 202 K HA 0.381 4.701 4.320 0.000 0.000 0.239 202 K C 0.907 177.461 176.600 -0.077 0.000 1.018 202 K CA -0.548 55.604 56.287 -0.224 0.000 0.923 202 K CB 1.559 33.702 32.500 -0.595 0.000 1.117 202 K HN 0.195 nan 8.250 nan 0.000 0.477 203 K N 0.083 120.406 120.400 -0.128 0.000 2.306 203 K HA 0.069 4.389 4.320 0.000 0.000 0.200 203 K C -0.434 175.917 176.600 -0.415 0.000 1.083 203 K CA 0.535 56.663 56.287 -0.265 0.000 0.959 203 K CB 0.161 32.435 32.500 -0.377 0.000 0.994 203 K HN 0.485 nan 8.250 nan 0.000 0.492 204 W N 1.499 122.742 121.300 -0.094 0.000 2.291 204 W HA 0.374 5.034 4.660 0.000 0.000 0.312 204 W C -0.892 175.503 176.519 -0.207 0.000 1.061 204 W CA -0.815 56.449 57.345 -0.134 0.000 1.296 204 W CB 0.490 29.896 29.460 -0.089 0.000 1.223 204 W HN -0.120 nan 8.180 nan 0.000 0.421 205 Y N 4.245 124.384 120.300 -0.268 0.000 2.403 205 Y HA 0.450 5.000 4.550 0.000 0.000 0.323 205 Y C -1.656 174.274 175.900 0.051 0.000 1.226 205 Y CA -2.798 55.184 58.100 -0.196 0.000 1.235 205 Y CB 0.770 38.993 38.460 -0.395 0.000 1.248 205 Y HN 0.121 nan 8.280 nan 0.000 0.489 206 P HA 0.063 nan 4.420 nan 0.000 0.288 206 P C -1.352 176.248 177.300 0.500 0.000 1.267 206 P CA -0.346 62.967 63.100 0.355 0.000 0.815 206 P CB 0.941 32.777 31.700 0.227 0.000 0.989 207 Y N 4.292 124.768 120.300 0.293 0.000 2.465 207 Y HA 0.208 4.758 4.550 0.000 0.000 0.331 207 Y C -0.147 175.821 175.900 0.112 0.000 1.102 207 Y CA 0.283 58.466 58.100 0.138 0.000 1.358 207 Y CB 0.394 38.883 38.460 0.049 0.000 1.213 207 Y HN 0.158 nan 8.280 nan 0.000 0.525 208 K N 4.356 124.877 120.400 0.202 0.000 2.378 208 K HA 0.222 4.542 4.320 0.000 0.000 0.252 208 K C -0.608 175.984 176.600 -0.013 0.000 0.931 208 K CA -0.795 55.601 56.287 0.183 0.000 0.794 208 K CB 1.806 34.402 32.500 0.160 0.000 1.181 208 K HN 0.716 nan 8.250 nan 0.000 0.425 209 T N 0.231 114.746 114.554 -0.065 0.000 2.794 209 T HA 0.045 4.395 4.350 0.000 0.000 0.296 209 T C 1.476 175.833 174.700 -0.571 0.000 0.949 209 T CA 0.142 61.874 62.100 -0.614 0.000 1.101 209 T CB 0.426 69.100 68.868 -0.322 0.000 0.905 209 T HN 0.581 nan 8.240 nan 0.000 0.516 210 S N 4.805 119.974 115.700 -0.885 0.000 2.387 210 S HA -0.183 4.287 4.470 0.000 0.000 0.230 210 S C 2.449 176.991 174.600 -0.097 0.000 1.035 210 S CA 1.216 59.241 58.200 -0.290 0.000 1.014 210 S CB -0.997 62.128 63.200 -0.125 0.000 0.836 210 S HN 1.000 nan 8.310 nan 0.000 0.466 211 A N 1.969 124.684 122.820 -0.175 0.000 1.892 211 A HA -0.198 4.122 4.320 0.000 0.000 0.218 211 A C 2.027 179.610 177.584 -0.002 0.000 1.188 211 A CA 2.133 54.147 52.037 -0.039 0.000 0.631 211 A CB -1.303 17.682 19.000 -0.025 0.000 0.822 211 A HN 0.653 nan 8.150 nan 0.000 0.447 212 D N -2.476 117.913 120.400 -0.019 0.000 2.123 212 D HA -0.153 4.487 4.640 0.000 0.000 0.200 212 D C 1.750 178.083 176.300 0.055 0.000 0.976 212 D CA 1.248 55.258 54.000 0.017 0.000 0.831 212 D CB -0.302 40.509 40.800 0.018 0.000 0.974 212 D HN 0.499 nan 8.370 nan 0.000 0.469 213 Y N 1.135 121.404 120.300 -0.052 0.000 2.069 213 Y HA -0.308 4.242 4.550 0.000 0.000 0.278 213 Y C 2.149 178.043 175.900 -0.011 0.000 1.175 213 Y CA 2.452 60.539 58.100 -0.021 0.000 1.134 213 Y CB -0.797 37.645 38.460 -0.029 0.000 0.965 213 Y HN 0.041 nan 8.280 nan 0.000 0.498 214 A N -0.075 122.857 122.820 0.187 0.000 1.863 214 A HA -0.342 3.978 4.320 0.000 0.000 0.218 214 A C 2.252 179.815 177.584 -0.035 0.000 1.233 214 A CA 3.243 55.330 52.037 0.084 0.000 0.655 214 A CB -1.668 17.388 19.000 0.094 0.000 0.839 214 A HN 0.578 nan 8.150 nan 0.000 0.454 215 T N 0.327 114.871 114.554 -0.017 0.000 2.653 215 T HA -0.192 4.158 4.350 0.000 0.000 0.268 215 T C 2.148 176.808 174.700 -0.066 0.000 1.035 215 T CA 2.406 64.488 62.100 -0.030 0.000 1.154 215 T CB -0.704 68.156 68.868 -0.014 0.000 0.862 215 T HN 0.742 nan 8.240 nan 0.000 0.441 216 A N 0.633 123.393 122.820 -0.099 0.000 1.933 216 A HA -0.049 4.271 4.320 0.000 0.000 0.218 216 A C 2.551 180.025 177.584 -0.183 0.000 1.175 216 A CA 1.422 53.381 52.037 -0.130 0.000 0.628 216 A CB -0.870 18.046 19.000 -0.140 0.000 0.814 216 A HN 0.397 nan 8.150 nan 0.000 0.444 217 V N -0.240 119.504 119.914 -0.283 0.000 2.809 217 V HA -0.092 4.028 4.120 0.000 0.000 0.256 217 V C 2.623 178.644 176.094 -0.122 0.000 1.080 217 V CA 1.442 63.586 62.300 -0.261 0.000 1.102 217 V CB -0.978 30.632 31.823 -0.355 0.000 0.705 217 V HN 0.622 nan 8.190 nan 0.000 0.475 218 G N -0.177 108.570 108.800 -0.089 0.000 2.443 218 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 218 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 218 G C 1.542 176.418 174.900 -0.040 0.000 1.131 218 G CA 1.154 46.226 45.100 -0.047 0.000 0.775 218 G HN 0.408 nan 8.290 nan 0.000 0.547 219 V N 0.105 119.989 119.914 -0.050 0.000 2.302 219 V HA 0.114 4.234 4.120 0.000 0.000 0.243 219 V C 0.626 176.699 176.094 -0.036 0.000 1.036 219 V CA 1.775 64.052 62.300 -0.038 0.000 1.020 219 V CB -0.167 31.632 31.823 -0.040 0.000 0.657 219 V HN 0.448 nan 8.190 nan 0.000 0.453 220 D N -2.425 117.945 120.400 -0.050 0.000 2.711 220 D HA 0.200 4.840 4.640 0.000 0.000 0.204 220 D C 0.523 176.789 176.300 -0.057 0.000 1.257 220 D CA 0.337 54.313 54.000 -0.040 0.000 0.808 220 D CB 1.696 42.480 40.800 -0.026 0.000 1.780 220 D HN 0.020 nan 8.370 nan 0.000 0.537 221 V N 2.366 122.252 119.914 -0.046 0.000 2.370 221 V HA -0.237 3.883 4.120 0.000 0.000 0.252 221 V C 1.569 177.645 176.094 -0.031 0.000 1.068 221 V CA 1.793 64.065 62.300 -0.048 0.000 1.061 221 V CB -0.620 31.199 31.823 -0.007 0.000 0.656 221 V HN 0.656 nan 8.190 nan 0.000 0.455 222 N N 0.670 119.364 118.700 -0.011 0.000 2.348 222 N HA -0.067 4.673 4.740 0.000 0.000 0.185 222 N C 1.729 177.239 175.510 -0.001 0.000 1.019 222 N CA 2.076 55.130 53.050 0.006 0.000 0.880 222 N CB -0.383 38.109 38.487 0.009 0.000 0.965 222 N HN 0.600 nan 8.380 nan 0.000 0.437 223 I N 0.875 121.428 120.570 -0.029 0.000 2.700 223 I HA -0.202 3.968 4.170 0.000 0.000 0.261 223 I C 2.192 178.291 176.117 -0.030 0.000 1.219 223 I CA 0.480 61.760 61.300 -0.033 0.000 1.463 223 I CB -0.091 37.874 38.000 -0.059 0.000 1.092 223 I HN 0.070 nan 8.210 nan 0.000 0.452 224 A N 0.049 122.841 122.820 -0.047 0.000 1.935 224 A HA -0.113 4.207 4.320 0.000 0.000 0.214 224 A C 2.313 179.993 177.584 0.160 0.000 1.178 224 A CA 1.564 53.608 52.037 0.011 0.000 0.640 224 A CB -0.821 18.130 19.000 -0.082 0.000 0.825 224 A HN 0.292 nan 8.150 nan 0.000 0.447 225 T N 1.121 115.750 114.554 0.124 0.000 2.653 225 T HA -0.141 4.209 4.350 0.000 0.000 0.267 225 T C -0.401 174.402 174.700 0.172 0.000 1.037 225 T CA 2.123 64.313 62.100 0.150 0.000 1.159 225 T CB -1.011 67.917 68.868 0.100 0.000 0.859 225 T HN 0.552 nan 8.240 nan 0.000 0.449 226 P HA 0.188 nan 4.420 nan 0.000 0.249 226 P C 0.613 177.966 177.300 0.089 0.000 1.229 226 P CA 0.536 63.663 63.100 0.045 0.000 0.788 226 P CB 0.060 31.762 31.700 0.002 0.000 1.072 227 L N -0.678 120.694 121.223 0.248 0.000 2.609 227 L HA 0.147 4.487 4.340 0.000 0.000 0.230 227 L C 0.915 178.101 176.870 0.526 0.000 1.087 227 L CA 0.350 55.399 54.840 0.348 0.000 0.874 227 L CB 0.131 42.382 42.059 0.318 0.000 1.114 227 L HN -0.159 nan 8.230 nan 0.000 0.488 228 V N -4.571 115.652 119.914 0.515 0.000 2.733 228 V HA 0.490 4.610 4.120 0.000 0.000 0.306 228 V C -1.981 174.236 176.094 0.205 0.000 1.084 228 V CA -1.334 61.145 62.300 0.298 0.000 0.905 228 V CB 1.817 33.741 31.823 0.170 0.000 1.010 228 V HN -0.199 nan 8.190 nan 0.000 0.424 229 P HA 0.004 nan 4.420 nan 0.000 0.214 229 P C 0.512 177.808 177.300 -0.007 0.000 1.163 229 P CA 2.584 65.538 63.100 -0.243 0.000 0.889 229 P CB 0.498 31.952 31.700 -0.410 0.000 0.790 230 A N -1.842 120.920 122.820 -0.096 0.000 2.536 230 A HA 0.665 4.985 4.320 0.000 0.000 0.293 230 A C -1.155 176.363 177.584 -0.110 0.000 1.119 230 A CA -0.767 51.142 52.037 -0.213 0.000 0.654 230 A CB 1.048 19.659 19.000 -0.649 0.000 1.291 230 A HN 0.065 nan 8.150 nan 0.000 0.439 231 R N 0.136 120.573 120.500 -0.104 0.000 2.670 231 R HA 0.697 5.037 4.340 0.000 0.000 0.289 231 R C -1.719 174.594 176.300 0.022 0.000 0.965 231 R CA -0.633 55.447 56.100 -0.034 0.000 0.899 231 R CB 1.486 31.768 30.300 -0.030 0.000 1.173 231 R HN 0.746 nan 8.270 nan 0.000 0.456 232 L N 5.622 126.800 121.223 -0.075 0.000 2.262 232 L HA 0.420 4.760 4.340 0.000 0.000 0.288 232 L C -1.194 175.507 176.870 -0.281 0.000 1.035 232 L CA -0.833 53.836 54.840 -0.285 0.000 0.820 232 L CB 1.548 43.250 42.059 -0.594 0.000 1.204 232 L HN 0.474 nan 8.230 nan 0.000 0.424 233 V N 6.662 126.423 119.914 -0.255 0.000 2.406 233 V HA 0.368 4.489 4.120 0.000 0.000 0.272 233 V C 0.392 176.387 176.094 -0.166 0.000 1.043 233 V CA -0.278 61.924 62.300 -0.164 0.000 0.915 233 V CB 1.319 33.082 31.823 -0.099 0.000 0.988 233 V HN 0.567 nan 8.190 nan 0.000 0.466 234 I N 3.748 124.239 120.570 -0.132 0.000 2.562 234 I HA 0.856 5.026 4.170 0.000 0.000 0.301 234 I C 0.187 176.281 176.117 -0.038 0.000 1.003 234 I CA -0.626 60.614 61.300 -0.101 0.000 1.127 234 I CB 1.932 39.861 38.000 -0.118 0.000 1.304 234 I HN 0.641 nan 8.210 nan 0.000 0.446 235 A N 6.715 129.542 122.820 0.013 0.000 2.398 235 A HA 0.862 5.182 4.320 0.000 0.000 0.301 235 A C -1.177 176.440 177.584 0.057 0.000 1.041 235 A CA -0.434 51.639 52.037 0.059 0.000 0.711 235 A CB 1.266 20.334 19.000 0.115 0.000 1.240 235 A HN 0.671 nan 8.150 nan 0.000 0.420 236 L N 3.788 125.026 121.223 0.024 0.000 2.376 236 L HA 0.778 5.118 4.340 0.000 0.000 0.275 236 L C -0.328 176.552 176.870 0.016 0.000 0.987 236 L CA -0.469 54.364 54.840 -0.012 0.000 0.828 236 L CB 1.574 43.611 42.059 -0.037 0.000 1.249 236 L HN 0.914 nan 8.230 nan 0.000 0.409 237 L N -0.971 120.263 121.223 0.019 0.000 2.741 237 L HA 0.651 4.991 4.340 0.000 0.000 0.256 237 L C -1.071 175.813 176.870 0.022 0.000 1.084 237 L CA -0.939 53.919 54.840 0.031 0.000 1.021 237 L CB 1.253 43.345 42.059 0.056 0.000 1.588 237 L HN 0.404 nan 8.230 nan 0.000 0.368 238 D N 0.520 120.939 120.400 0.031 0.000 2.701 238 D HA -0.138 4.502 4.640 0.000 0.000 0.235 238 D C 0.382 176.697 176.300 0.026 0.000 1.155 238 D CA 1.181 55.199 54.000 0.030 0.000 0.649 238 D CB -1.288 39.535 40.800 0.038 0.000 1.050 238 D HN 0.980 nan 8.370 nan 0.000 0.425 239 G N -0.274 108.540 108.800 0.024 0.000 2.773 239 G HA2 0.517 4.477 3.960 0.000 0.000 0.186 239 G HA3 0.517 4.477 3.960 0.000 0.000 0.186 239 G C 0.756 175.673 174.900 0.030 0.000 1.411 239 G CA 0.406 45.523 45.100 0.028 0.000 1.054 239 G HN 0.381 nan 8.290 nan 0.000 0.579 240 S N -2.370 113.346 115.700 0.028 0.000 2.800 240 S HA 0.404 4.874 4.470 0.000 0.000 0.266 240 S C 0.133 174.744 174.600 0.019 0.000 1.029 240 S CA 0.462 58.676 58.200 0.024 0.000 1.302 240 S CB 0.240 63.455 63.200 0.026 0.000 1.212 240 S HN 0.773 nan 8.310 nan 0.000 0.683 241 S N 0.340 116.051 115.700 0.019 0.000 2.538 241 S HA 0.729 5.199 4.470 0.000 0.000 0.288 241 S C 1.045 175.653 174.600 0.014 0.000 1.108 241 S CA 0.238 58.447 58.200 0.016 0.000 0.971 241 S CB 1.444 64.654 63.200 0.016 0.000 1.041 241 S HN 0.441 nan 8.310 nan 0.000 0.483 242 S N 2.114 117.821 115.700 0.012 0.000 2.419 242 S HA 0.091 4.561 4.470 0.000 0.000 0.233 242 S C 1.063 175.669 174.600 0.011 0.000 1.016 242 S CA 1.831 60.037 58.200 0.010 0.000 0.974 242 S CB -0.308 62.897 63.200 0.009 0.000 0.786 242 S HN 0.740 nan 8.310 nan 0.000 0.492 243 T N 0.471 115.032 114.554 0.012 0.000 2.863 243 T HA 0.611 4.962 4.350 0.000 0.000 0.285 243 T C -0.026 174.682 174.700 0.014 0.000 1.009 243 T CA -0.068 62.039 62.100 0.012 0.000 0.989 243 T CB 0.985 69.860 68.868 0.011 0.000 1.004 243 T HN 0.805 nan 8.240 nan 0.000 0.455 244 A N 2.233 125.061 122.820 0.014 0.000 2.630 244 A HA 0.413 4.733 4.320 0.000 0.000 0.231 244 A C 0.331 177.927 177.584 0.021 0.000 1.023 244 A CA 0.966 53.013 52.037 0.017 0.000 0.773 244 A CB -1.049 17.961 19.000 0.016 0.000 0.923 244 A HN 1.629 nan 8.150 nan 0.000 0.497 245 V N 1.254 121.184 119.914 0.026 0.000 2.623 245 V HA 0.724 4.844 4.120 0.000 0.000 0.304 245 V C 0.485 176.603 176.094 0.041 0.000 1.054 245 V CA -0.433 61.886 62.300 0.032 0.000 0.882 245 V CB 1.289 33.133 31.823 0.035 0.000 1.002 245 V HN 2.117 nan 8.190 nan 0.000 0.424 246 A N 3.568 126.412 122.820 0.040 0.000 2.548 246 A HA 0.641 4.961 4.320 0.000 0.000 0.247 246 A C 1.092 178.719 177.584 0.071 0.000 1.067 246 A CA 0.878 52.943 52.037 0.047 0.000 0.757 246 A CB 0.410 19.432 19.000 0.036 0.000 0.996 246 A HN 2.423 nan 8.150 nan 0.000 0.504 247 A N 2.498 125.375 122.820 0.096 0.000 1.988 247 A HA 0.687 5.007 4.320 0.000 0.000 0.198 247 A C 1.085 178.776 177.584 0.178 0.000 1.507 247 A CA 1.177 53.308 52.037 0.157 0.000 0.901 247 A CB 0.050 19.160 19.000 0.182 0.000 1.007 247 A HN 2.301 nan 8.150 nan 0.000 0.502 248 G N -1.121 107.757 108.800 0.130 0.000 2.321 248 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 248 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 248 G C -1.774 173.068 174.900 -0.097 0.000 1.287 248 G CA -0.849 44.212 45.100 -0.064 0.000 0.846 248 G HN 0.396 nan 8.290 nan 0.000 0.508 249 R N -1.282 119.057 120.500 -0.267 0.000 2.888 249 R HA 0.791 5.131 4.340 0.000 0.000 0.266 249 R C -0.681 175.479 176.300 -0.233 0.000 1.020 249 R CA -0.713 55.237 56.100 -0.251 0.000 0.963 249 R CB 2.124 32.162 30.300 -0.436 0.000 1.197 249 R HN 0.404 nan 8.270 nan 0.000 0.481 250 I N 2.456 122.927 120.570 -0.165 0.000 2.382 250 I HA 0.326 4.496 4.170 0.000 0.000 0.285 250 I C -0.950 175.134 176.117 -0.055 0.000 1.007 250 I CA -0.638 60.669 61.300 0.013 0.000 1.142 250 I CB 0.763 38.819 38.000 0.093 0.000 1.289 250 I HN 0.419 nan 8.210 nan 0.000 0.453 251 Y N 4.681 125.002 120.300 0.035 0.000 2.376 251 Y HA 0.408 4.958 4.550 0.000 0.000 0.325 251 Y C 0.306 176.214 175.900 0.014 0.000 1.199 251 Y CA -0.549 57.557 58.100 0.011 0.000 1.206 251 Y CB 1.517 39.948 38.460 -0.048 0.000 1.229 251 Y HN 0.463 nan 8.280 nan 0.000 0.480 252 C N 2.151 121.524 119.300 0.121 0.000 2.345 252 C HA 0.658 5.118 4.460 0.000 0.000 0.323 252 C C -0.519 174.384 174.990 -0.146 0.000 1.276 252 C CA -0.325 58.650 59.018 -0.072 0.000 1.543 252 C CB -0.608 27.050 27.740 -0.138 0.000 2.211 252 C HN 0.863 nan 8.230 nan 0.000 0.493 253 T N 6.623 121.037 114.554 -0.233 0.000 2.821 253 T HA 0.500 4.850 4.350 0.000 0.000 0.307 253 T C -0.864 173.671 174.700 -0.275 0.000 1.034 253 T CA -0.058 61.849 62.100 -0.322 0.000 0.953 253 T CB 0.087 68.825 68.868 -0.216 0.000 0.968 253 T HN 0.701 nan 8.240 nan 0.000 0.462 254 Y N -0.265 119.971 120.300 -0.108 0.000 2.598 254 Y HA 0.863 5.414 4.550 0.000 0.000 0.340 254 Y C -0.304 175.645 175.900 0.083 0.000 1.038 254 Y CA -1.539 56.528 58.100 -0.055 0.000 1.100 254 Y CB 1.047 39.484 38.460 -0.038 0.000 1.281 254 Y HN 0.284 nan 8.280 nan 0.000 0.488 255 T N 4.042 118.819 114.554 0.372 0.000 2.906 255 T HA 0.521 4.871 4.350 0.000 0.000 0.302 255 T C -1.238 173.685 174.700 0.371 0.000 1.002 255 T CA -0.429 61.848 62.100 0.295 0.000 0.988 255 T CB 0.566 69.523 68.868 0.149 0.000 0.972 255 T HN 0.814 nan 8.240 nan 0.000 0.447 256 I N 2.348 123.123 120.570 0.342 0.000 2.785 256 I HA 0.503 4.673 4.170 0.000 0.000 0.302 256 I C -1.200 174.964 176.117 0.078 0.000 1.069 256 I CA -0.969 60.459 61.300 0.213 0.000 1.045 256 I CB 2.208 40.289 38.000 0.135 0.000 1.236 256 I HN 0.497 nan 8.210 nan 0.000 0.429 257 Q N 7.303 127.129 119.800 0.044 0.000 2.348 257 Q HA 0.493 4.833 4.340 0.000 0.000 0.265 257 Q C -1.271 174.792 176.000 0.105 0.000 0.998 257 Q CA -0.514 55.338 55.803 0.082 0.000 0.831 257 Q CB 2.244 31.081 28.738 0.165 0.000 1.251 257 Q HN 0.586 nan 8.270 nan 0.000 0.456 258 M N 4.153 123.674 119.600 -0.132 0.000 2.300 258 M HA 0.588 5.068 4.480 0.000 0.000 0.348 258 M C -0.249 175.979 176.300 -0.121 0.000 1.151 258 M CA -0.562 54.555 55.300 -0.306 0.000 1.046 258 M CB 1.152 33.025 32.600 -1.212 0.000 1.647 258 M HN 0.579 nan 8.290 nan 0.000 0.451 259 I N -1.358 119.319 120.570 0.178 0.000 3.174 259 I HA 0.485 4.655 4.170 0.000 0.000 0.313 259 I C -0.810 175.496 176.117 0.315 0.000 1.155 259 I CA -1.009 60.422 61.300 0.218 0.000 0.977 259 I CB 2.094 40.005 38.000 -0.147 0.000 1.248 259 I HN 0.871 nan 8.210 nan 0.000 0.453 260 E N -1.067 119.226 120.200 0.155 0.000 2.452 260 E HA -0.157 4.193 4.350 0.000 0.000 0.155 260 E C -2.366 174.248 176.600 0.023 0.000 1.746 260 E CA -0.294 56.139 56.400 0.055 0.000 0.636 260 E CB -1.812 27.887 29.700 -0.003 0.000 1.069 260 E HN 0.495 nan 8.360 nan 0.000 0.335 261 P HA -0.022 nan 4.420 nan 0.000 0.267 261 P C -0.063 177.096 177.300 -0.235 0.000 1.195 261 P CA 0.587 63.460 63.100 -0.378 0.000 0.773 261 P CB 0.839 32.264 31.700 -0.458 0.000 0.837 262 T N 0.208 114.598 114.554 -0.273 0.000 2.885 262 T HA 0.598 4.948 4.350 0.000 0.000 0.322 262 T C -1.413 173.159 174.700 -0.214 0.000 1.387 262 T CA -0.627 61.361 62.100 -0.187 0.000 1.041 262 T CB 0.539 69.328 68.868 -0.132 0.000 1.287 262 T HN 0.331 nan 8.240 nan 0.000 0.491 263 A N 2.390 125.112 122.820 -0.163 0.000 2.477 263 A HA 0.492 4.812 4.320 0.000 0.000 0.246 263 A C 1.783 179.276 177.584 -0.151 0.000 1.078 263 A CA 0.531 52.476 52.037 -0.154 0.000 0.770 263 A CB -0.079 18.854 19.000 -0.112 0.000 1.011 263 A HN 1.553 nan 8.150 nan 0.000 0.494 264 S N 3.172 118.777 115.700 -0.157 0.000 2.369 264 S HA -0.263 4.207 4.470 0.000 0.000 0.225 264 S C 1.960 176.492 174.600 -0.113 0.000 1.043 264 S CA 1.804 59.913 58.200 -0.152 0.000 1.074 264 S CB -1.029 62.098 63.200 -0.122 0.000 0.962 264 S HN 1.727 nan 8.310 nan 0.000 0.433 265 A N 1.249 124.022 122.820 -0.078 0.000 2.139 265 A HA 0.117 4.437 4.320 0.000 0.000 0.221 265 A C 2.232 179.788 177.584 -0.046 0.000 1.159 265 A CA 1.414 53.422 52.037 -0.048 0.000 0.662 265 A CB -0.789 18.189 19.000 -0.037 0.000 0.796 265 A HN 0.629 nan 8.150 nan 0.000 0.463 266 L N -0.982 120.201 121.223 -0.066 0.000 2.416 266 L HA 0.056 4.396 4.340 0.000 0.000 0.216 266 L C 0.757 177.594 176.870 -0.056 0.000 1.098 266 L CA -0.207 54.600 54.840 -0.055 0.000 0.840 266 L CB -0.293 41.730 42.059 -0.060 0.000 0.981 266 L HN 0.284 nan 8.230 nan 0.000 0.462 267 N N 1.585 120.229 118.700 -0.094 0.000 2.452 267 N HA 0.078 4.818 4.740 0.000 0.000 0.266 267 N C -0.809 174.680 175.510 -0.037 0.000 1.175 267 N CA 0.409 53.394 53.050 -0.109 0.000 0.945 267 N CB 0.391 38.698 38.487 -0.299 0.000 1.063 267 N HN 0.142 nan 8.380 nan 0.000 0.472 268 N N 0.000 118.715 118.700 0.025 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.085 53.050 0.058 0.000 0.885 268 N CB 0.000 38.507 38.487 0.034 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667