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 2j0g_1_E DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.453 175.510 -0.095 0.000 1.280 71 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 71 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 72 P HA 0.072 nan 4.420 nan 0.000 0.228 72 P C 1.655 178.622 177.300 -0.555 0.000 1.151 72 P CA 0.537 63.493 63.100 -0.240 0.000 0.770 72 P CB 0.025 31.655 31.700 -0.116 0.000 0.786 73 c N -0.181 118.177 118.600 -0.403 0.000 2.462 73 c HA -0.062 4.479 4.570 -0.047 0.000 0.278 73 c C 2.797 176.674 174.090 -0.355 0.000 1.253 73 c CA 0.510 56.563 56.329 -0.460 0.000 1.713 73 c CB -1.577 40.858 42.510 -0.125 0.000 2.049 73 c HN 0.112 nan 8.230 nan 0.000 0.477 74 L N 0.906 122.005 121.223 -0.206 0.000 2.156 74 L HA -0.038 4.274 4.340 -0.047 0.000 0.208 74 L C 2.780 179.561 176.870 -0.149 0.000 1.095 74 L CA 1.957 56.712 54.840 -0.141 0.000 0.770 74 L CB -1.030 40.975 42.059 -0.089 0.000 0.914 74 L HN 0.582 nan 8.230 nan 0.000 0.439 75 T N -2.467 111.981 114.554 -0.177 0.000 3.055 75 T HA 0.094 4.416 4.350 -0.047 0.000 0.265 75 T C 0.958 175.571 174.700 -0.144 0.000 1.111 75 T CA 0.435 62.454 62.100 -0.135 0.000 1.118 75 T CB -0.211 68.590 68.868 -0.112 0.000 0.909 75 T HN 0.263 nan 8.240 nan 0.000 0.501 76 G N 1.937 110.592 108.800 -0.242 0.000 2.552 76 G HA2 0.651 4.583 3.960 -0.047 0.000 0.324 76 G HA3 0.651 4.583 3.960 -0.047 0.000 0.324 76 G C -2.872 171.974 174.900 -0.090 0.000 1.217 76 G CA -1.934 43.058 45.100 -0.179 0.000 0.989 76 G HN 0.178 nan 8.290 nan 0.000 0.490 77 P HA 0.228 nan 4.420 nan 0.000 0.272 77 P C -0.259 177.090 177.300 0.083 0.000 1.223 77 P CA -0.285 62.827 63.100 0.020 0.000 0.784 77 P CB 1.648 33.341 31.700 -0.012 0.000 0.923 78 R N 0.155 120.670 120.500 0.025 0.000 2.369 78 R HA 0.181 4.493 4.340 -0.047 0.000 0.210 78 R C 0.822 177.118 176.300 -0.007 0.000 0.881 78 R CA 0.559 56.681 56.100 0.037 0.000 1.031 78 R CB -0.356 29.955 30.300 0.018 0.000 1.184 78 R HN 0.601 nan 8.270 nan 0.000 0.581 79 T N -3.375 111.153 114.554 -0.045 0.000 2.901 79 T HA 0.253 4.575 4.350 -0.047 0.000 0.293 79 T C 1.136 175.769 174.700 -0.113 0.000 1.084 79 T CA -0.763 61.294 62.100 -0.070 0.000 1.008 79 T CB 1.908 70.727 68.868 -0.082 0.000 1.170 79 T HN -0.019 nan 8.240 nan 0.000 0.509 80 c N 0.601 119.127 118.600 -0.123 0.000 2.422 80 c HA -0.008 4.534 4.570 -0.047 0.000 0.279 80 c C 2.733 176.705 174.090 -0.197 0.000 1.305 80 c CA 0.948 57.173 56.329 -0.174 0.000 1.757 80 c CB -1.183 41.249 42.510 -0.131 0.000 1.962 80 c HN 1.080 nan 8.230 nan 0.000 0.499 81 K N 1.715 122.003 120.400 -0.188 0.000 2.044 81 K HA -0.156 4.136 4.320 -0.047 0.000 0.210 81 K C 1.466 177.966 176.600 -0.166 0.000 1.049 81 K CA 1.958 58.127 56.287 -0.198 0.000 0.927 81 K CB -0.605 31.776 32.500 -0.197 0.000 0.713 81 K HN 0.403 nan 8.250 nan 0.000 0.443 82 D N 0.163 120.479 120.400 -0.140 0.000 2.104 82 D HA -0.164 4.448 4.640 -0.047 0.000 0.194 82 D C 2.012 178.233 176.300 -0.132 0.000 0.994 82 D CA 1.287 55.218 54.000 -0.116 0.000 0.830 82 D CB -0.264 40.482 40.800 -0.090 0.000 0.959 82 D HN 0.188 nan 8.370 nan 0.000 0.452 83 L N 0.200 121.313 121.223 -0.183 0.000 2.042 83 L HA -0.198 4.114 4.340 -0.047 0.000 0.210 83 L C 2.421 179.183 176.870 -0.180 0.000 1.076 83 L CA 0.561 55.261 54.840 -0.233 0.000 0.749 83 L CB -0.329 41.429 42.059 -0.502 0.000 0.893 83 L HN 0.093 nan 8.230 nan 0.000 0.432 84 L N -0.141 120.941 121.223 -0.235 0.000 2.017 84 L HA -0.238 4.074 4.340 -0.047 0.000 0.208 84 L C 2.052 178.750 176.870 -0.287 0.000 1.073 84 L CA 1.939 56.609 54.840 -0.284 0.000 0.745 84 L CB -0.804 41.128 42.059 -0.212 0.000 0.894 84 L HN 0.213 nan 8.230 nan 0.000 0.432 85 D N -0.199 120.093 120.400 -0.181 0.000 2.158 85 D HA -0.205 4.406 4.640 -0.047 0.000 0.197 85 D C 2.203 178.425 176.300 -0.130 0.000 0.995 85 D CA 1.342 55.264 54.000 -0.130 0.000 0.846 85 D CB -0.210 40.532 40.800 -0.095 0.000 0.941 85 D HN 0.422 nan 8.370 nan 0.000 0.456 86 R N -0.572 119.858 120.500 -0.116 0.000 2.307 86 R HA 0.140 4.452 4.340 -0.047 0.000 0.199 86 R C 1.135 177.346 176.300 -0.149 0.000 1.000 86 R CA 0.647 56.707 56.100 -0.067 0.000 1.023 86 R CB 0.261 30.581 30.300 0.033 0.000 0.908 86 R HN 0.215 nan 8.270 nan 0.000 0.473 87 G N 0.868 109.461 108.800 -0.344 0.000 2.131 87 G HA2 -0.225 3.707 3.960 -0.047 0.000 0.201 87 G HA3 -0.225 3.707 3.960 -0.047 0.000 0.201 87 G C -0.691 173.794 174.900 -0.692 0.000 1.000 87 G CA -0.411 44.328 45.100 -0.601 0.000 0.680 87 G HN 0.435 nan 8.290 nan 0.000 0.514 88 H N -0.215 118.550 119.070 -0.510 0.000 2.969 88 H HA 0.510 5.045 4.556 -0.035 0.000 0.269 88 H C 0.793 175.910 175.328 -0.351 0.000 1.223 88 H CA -0.438 55.436 56.048 -0.289 0.000 1.400 88 H CB 0.075 29.693 29.762 -0.240 0.000 1.500 88 H HN 0.213 nan 8.280 nan 0.000 0.486 89 F N 1.302 121.290 119.950 0.063 0.000 2.789 89 F HA 0.089 4.597 4.527 -0.033 0.000 0.300 89 F C 0.154 175.989 175.800 0.058 0.000 1.132 89 F CA -0.071 57.952 58.000 0.039 0.000 1.404 89 F CB 0.367 39.372 39.000 0.009 0.000 1.114 89 F HN 0.337 nan 8.300 nan 0.000 0.584 90 L N 0.248 121.612 121.223 0.235 0.000 2.272 90 L HA 0.315 4.627 4.340 -0.047 0.000 0.289 90 L C 0.533 177.519 176.870 0.193 0.000 1.032 90 L CA -0.631 54.323 54.840 0.189 0.000 0.810 90 L CB 0.895 43.056 42.059 0.171 0.000 1.205 90 L HN -0.183 nan 8.230 nan 0.000 0.422 91 S N 1.959 117.738 115.700 0.132 0.000 2.558 91 S HA 0.566 5.008 4.470 -0.047 0.000 0.291 91 S C 0.473 175.138 174.600 0.109 0.000 1.306 91 S CA 0.503 58.766 58.200 0.104 0.000 1.056 91 S CB 0.389 63.618 63.200 0.048 0.000 0.836 91 S HN 1.000 nan 8.310 nan 0.000 0.504 92 G N 1.242 110.083 108.800 0.070 0.000 2.327 92 G HA2 0.291 4.223 3.960 -0.047 0.000 0.291 92 G HA3 0.291 4.223 3.960 -0.047 0.000 0.291 92 G C -2.244 172.551 174.900 -0.174 0.000 1.290 92 G CA -1.135 43.944 45.100 -0.034 0.000 0.857 92 G HN 0.581 nan 8.290 nan 0.000 0.520 93 W N 1.383 122.575 121.300 -0.180 0.000 2.357 93 W HA 0.655 5.292 4.660 -0.039 0.000 0.317 93 W C 0.114 176.448 176.519 -0.307 0.000 1.101 93 W CA 0.022 57.267 57.345 -0.166 0.000 1.380 93 W CB 0.663 30.029 29.460 -0.157 0.000 1.266 93 W HN 0.491 nan 8.180 nan 0.000 0.419 94 H N 0.011 119.108 119.070 0.046 0.000 2.621 94 H HA 0.436 4.970 4.556 -0.036 0.000 0.360 94 H C 0.264 175.580 175.328 -0.020 0.000 1.163 94 H CA -1.014 55.020 56.048 -0.022 0.000 1.194 94 H CB 1.563 31.238 29.762 -0.145 0.000 1.649 94 H HN 0.158 nan 8.280 nan 0.000 0.532 95 T N 1.785 116.387 114.554 0.079 0.000 2.856 95 T HA 0.563 4.885 4.350 -0.047 0.000 0.292 95 T C 0.091 174.772 174.700 -0.033 0.000 0.980 95 T CA -0.663 61.423 62.100 -0.023 0.000 1.091 95 T CB -0.197 68.614 68.868 -0.096 0.000 0.936 95 T HN 0.570 nan 8.240 nan 0.000 0.503 96 I N 0.801 121.313 120.570 -0.097 0.000 3.170 96 I HA 0.693 4.835 4.170 -0.047 0.000 0.312 96 I C -1.586 174.475 176.117 -0.093 0.000 1.085 96 I CA -1.850 59.448 61.300 -0.003 0.000 0.999 96 I CB 1.825 39.819 38.000 -0.010 0.000 1.233 96 I HN 0.479 nan 8.210 nan 0.000 0.467 97 Y N 2.678 122.962 120.300 -0.026 0.000 2.328 97 Y HA 0.546 5.051 4.550 -0.077 0.000 0.333 97 Y C 0.139 176.026 175.900 -0.022 0.000 0.958 97 Y CA -0.707 57.381 58.100 -0.019 0.000 1.167 97 Y CB 1.354 39.803 38.460 -0.018 0.000 1.151 97 Y HN 0.369 nan 8.280 nan 0.000 0.470 98 L N 5.274 126.531 121.223 0.058 0.000 2.489 98 L HA -0.052 4.259 4.340 -0.047 0.000 0.285 98 L C -1.203 175.697 176.870 0.050 0.000 1.259 98 L CA -1.009 53.849 54.840 0.031 0.000 0.828 98 L CB 0.236 42.298 42.059 0.005 0.000 1.094 98 L HN 0.437 nan 8.230 nan 0.000 0.524 99 P HA -0.150 nan 4.420 nan 0.000 0.221 99 P C 0.391 177.706 177.300 0.025 0.000 1.145 99 P CA 1.094 64.203 63.100 0.014 0.000 0.795 99 P CB -0.022 31.672 31.700 -0.010 0.000 0.775 100 D N -3.406 117.013 120.400 0.032 0.000 2.340 100 D HA 0.045 4.657 4.640 -0.047 0.000 0.217 100 D C 0.478 176.810 176.300 0.053 0.000 1.081 100 D CA -0.546 53.476 54.000 0.036 0.000 0.842 100 D CB -1.020 39.801 40.800 0.034 0.000 0.934 100 D HN 0.051 nan 8.370 nan 0.000 0.511 101 c N -0.709 117.940 118.600 0.082 0.000 5.766 101 c HA -0.205 4.337 4.570 -0.047 0.000 0.260 101 c C 0.886 175.085 174.090 0.181 0.000 1.803 101 c CA 0.069 56.484 56.329 0.143 0.000 1.580 101 c CB -2.171 40.397 42.510 0.097 0.000 2.585 101 c HN 0.672 nan 8.230 nan 0.000 0.541 102 R N 2.791 123.340 120.500 0.082 0.000 2.538 102 R HA 0.235 4.547 4.340 -0.047 0.000 0.282 102 R C -2.064 174.184 176.300 -0.087 0.000 1.009 102 R CA -0.086 56.026 56.100 0.020 0.000 1.063 102 R CB 0.567 30.868 30.300 0.002 0.000 0.945 102 R HN 0.384 nan 8.270 nan 0.000 0.414 103 P HA 0.088 nan 4.420 nan 0.000 0.275 103 P C -1.139 175.984 177.300 -0.295 0.000 1.228 103 P CA -0.141 62.635 63.100 -0.540 0.000 0.786 103 P CB 0.979 32.367 31.700 -0.520 0.000 0.927 104 L N 2.066 123.119 121.223 -0.284 0.000 2.493 104 L HA 0.303 4.615 4.340 -0.047 0.000 0.265 104 L C -0.835 175.982 176.870 -0.090 0.000 0.954 104 L CA -0.379 54.377 54.840 -0.140 0.000 0.844 104 L CB 2.568 44.574 42.059 -0.089 0.000 1.302 104 L HN 0.258 nan 8.230 nan 0.000 0.405 105 T N 4.412 118.949 114.554 -0.029 0.000 2.739 105 T HA 0.393 4.715 4.350 -0.047 0.000 0.298 105 T C 0.116 174.971 174.700 0.257 0.000 0.929 105 T CA -0.198 61.947 62.100 0.075 0.000 1.014 105 T CB 0.512 69.398 68.868 0.031 0.000 0.914 105 T HN 0.446 nan 8.240 nan 0.000 0.509 106 V N 2.626 122.638 119.914 0.163 0.000 2.994 106 V HA 0.770 4.862 4.120 -0.047 0.000 0.318 106 V C -0.325 175.527 176.094 -0.403 0.000 1.085 106 V CA -1.424 60.866 62.300 -0.017 0.000 0.998 106 V CB 1.562 33.347 31.823 -0.064 0.000 1.063 106 V HN 0.551 nan 8.190 nan 0.000 0.447 107 L N 2.973 123.574 121.223 -1.038 0.000 2.265 107 L HA 0.611 4.922 4.340 -0.047 0.000 0.288 107 L C -0.266 176.344 176.870 -0.434 0.000 1.058 107 L CA 0.127 54.248 54.840 -1.198 0.000 0.809 107 L CB 0.217 41.449 42.059 -1.378 0.000 1.179 107 L HN 0.927 nan 8.230 nan 0.000 0.429 108 c N 4.144 122.605 118.600 -0.233 0.000 2.281 108 c HA 0.360 4.902 4.570 -0.047 0.000 0.325 108 c C -0.071 173.993 174.090 -0.042 0.000 1.282 108 c CA -0.869 55.406 56.329 -0.090 0.000 1.640 108 c CB 0.445 42.900 42.510 -0.093 0.000 2.288 108 c HN 0.753 nan 8.230 nan 0.000 0.507 109 D N 3.907 124.312 120.400 0.009 0.000 2.393 109 D HA 0.188 4.800 4.640 -0.047 0.000 0.232 109 D C 0.720 177.084 176.300 0.107 0.000 1.192 109 D CA -0.231 53.797 54.000 0.048 0.000 0.882 109 D CB 0.632 41.451 40.800 0.032 0.000 1.038 109 D HN 0.359 nan 8.370 nan 0.000 0.499 110 M N 2.432 122.073 119.600 0.068 0.000 2.495 110 M HA 0.067 4.519 4.480 -0.047 0.000 0.237 110 M C 0.844 177.198 176.300 0.091 0.000 1.131 110 M CA 0.252 55.593 55.300 0.068 0.000 1.032 110 M CB -0.162 32.475 32.600 0.063 0.000 1.513 110 M HN 0.341 nan 8.290 nan 0.000 0.488 111 D N 0.240 120.686 120.400 0.077 0.000 2.490 111 D HA 0.018 4.629 4.640 -0.047 0.000 0.244 111 D C 0.020 176.338 176.300 0.030 0.000 0.979 111 D CA 0.778 54.805 54.000 0.044 0.000 0.924 111 D CB 0.562 41.366 40.800 0.007 0.000 1.075 111 D HN 0.048 nan 8.370 nan 0.000 0.488 112 T N 1.251 115.820 114.554 0.024 0.000 2.888 112 T HA 0.086 4.407 4.350 -0.047 0.000 0.301 112 T C -0.278 174.473 174.700 0.086 0.000 1.001 112 T CA 0.270 62.341 62.100 -0.048 0.000 1.147 112 T CB 0.716 69.459 68.868 -0.208 0.000 0.931 112 T HN 0.215 nan 8.240 nan 0.000 0.541 113 D N 1.906 122.296 120.400 -0.017 0.000 2.697 113 D HA -0.209 4.403 4.640 -0.047 0.000 0.235 113 D C 1.212 177.610 176.300 0.163 0.000 1.167 113 D CA 1.968 55.988 54.000 0.033 0.000 0.656 113 D CB -1.303 39.506 40.800 0.014 0.000 1.025 113 D HN 1.093 nan 8.370 nan 0.000 0.419 114 G N -1.118 107.730 108.800 0.080 0.000 2.268 114 G HA2 0.070 4.001 3.960 -0.047 0.000 0.240 114 G HA3 0.070 4.001 3.960 -0.047 0.000 0.240 114 G C 1.411 176.336 174.900 0.042 0.000 1.010 114 G CA 0.761 45.888 45.100 0.045 0.000 0.618 114 G HN 1.928 nan 8.290 nan 0.000 0.516 115 G N -1.183 107.697 108.800 0.133 0.000 2.814 115 G HA2 0.482 4.413 3.960 -0.047 0.000 0.677 115 G HA3 0.482 4.413 3.960 -0.047 0.000 0.677 115 G C 1.402 176.211 174.900 -0.152 0.000 1.429 115 G CA 1.103 46.264 45.100 0.101 0.000 0.868 115 G HN 2.624 nan 8.290 nan 0.000 0.553 116 G N -1.922 106.800 108.800 -0.129 0.000 2.135 116 G HA2 -0.030 3.902 3.960 -0.047 0.000 0.183 116 G HA3 -0.030 3.902 3.960 -0.047 0.000 0.183 116 G C 0.152 174.856 174.900 -0.327 0.000 1.004 116 G CA 0.634 45.573 45.100 -0.267 0.000 0.677 116 G HN 1.528 nan 8.290 nan 0.000 0.512 117 W N 0.772 122.017 121.300 -0.092 0.000 2.417 117 W HA 0.630 5.275 4.660 -0.026 0.000 0.317 117 W C 0.551 177.011 176.519 -0.099 0.000 1.121 117 W CA -0.536 56.757 57.345 -0.088 0.000 1.208 117 W CB 1.282 30.683 29.460 -0.098 0.000 1.253 117 W HN 0.046 nan 8.180 nan 0.000 0.533 118 T N 2.841 117.494 114.554 0.164 0.000 2.771 118 T HA 0.349 4.671 4.350 -0.047 0.000 0.291 118 T C -0.292 174.454 174.700 0.076 0.000 0.954 118 T CA -0.574 61.568 62.100 0.069 0.000 1.045 118 T CB 0.662 69.563 68.868 0.056 0.000 0.917 118 T HN 0.096 nan 8.240 nan 0.000 0.484 119 V N 5.650 125.560 119.914 -0.007 0.000 2.406 119 V HA 0.264 4.356 4.120 -0.047 0.000 0.272 119 V C 0.532 176.665 176.094 0.064 0.000 1.043 119 V CA -0.416 61.848 62.300 -0.059 0.000 0.915 119 V CB 0.317 32.099 31.823 -0.068 0.000 0.988 119 V HN 0.967 nan 8.190 nan 0.000 0.466 120 F N 1.601 121.524 119.950 -0.044 0.000 2.704 120 F HA 0.485 4.976 4.527 -0.061 0.000 0.304 120 F C 0.472 176.119 175.800 -0.256 0.000 1.094 120 F CA -0.103 57.828 58.000 -0.116 0.000 1.275 120 F CB 0.323 39.171 39.000 -0.254 0.000 1.073 120 F HN 0.428 nan 8.300 nan 0.000 0.586 121 Q N 1.833 121.341 119.800 -0.487 0.000 2.284 121 Q HA 0.460 4.772 4.340 -0.047 0.000 0.269 121 Q C -1.702 173.998 176.000 -0.499 0.000 1.026 121 Q CA -0.510 55.090 55.803 -0.337 0.000 0.831 121 Q CB 2.895 31.647 28.738 0.023 0.000 1.322 121 Q HN 0.556 nan 8.270 nan 0.000 0.419 122 R N 2.592 122.744 120.500 -0.580 0.000 2.522 122 R HA 0.520 4.832 4.340 -0.047 0.000 0.283 122 R C -1.363 174.820 176.300 -0.196 0.000 1.074 122 R CA -0.497 55.354 56.100 -0.415 0.000 0.925 122 R CB 1.177 31.164 30.300 -0.522 0.000 1.205 122 R HN 0.475 nan 8.270 nan 0.000 0.436 123 R N 3.234 123.661 120.500 -0.121 0.000 2.670 123 R HA 0.505 4.817 4.340 -0.047 0.000 0.289 123 R C -0.517 175.815 176.300 0.054 0.000 0.965 123 R CA -0.748 55.327 56.100 -0.043 0.000 0.899 123 R CB 2.108 32.384 30.300 -0.040 0.000 1.173 123 R HN 0.502 nan 8.270 nan 0.000 0.456 124 V N 0.570 120.524 119.914 0.066 0.000 3.188 124 V HA -0.029 4.062 4.120 -0.047 0.000 0.258 124 V C -0.001 176.096 176.094 0.004 0.000 1.702 124 V CA 0.889 63.225 62.300 0.060 0.000 1.020 124 V CB 0.697 32.544 31.823 0.040 0.000 0.884 124 V HN 0.853 nan 8.190 nan 0.000 0.399 125 D N -1.167 119.045 120.400 -0.313 0.000 2.411 125 D HA 0.181 4.793 4.640 -0.047 0.000 0.374 125 D C 1.345 177.129 176.300 -0.860 0.000 1.187 125 D CA 0.937 54.698 54.000 -0.399 0.000 0.928 125 D CB 0.267 40.994 40.800 -0.122 0.000 1.402 125 D HN 0.623 nan 8.370 nan 0.000 0.478 126 G N 0.805 108.841 108.800 -1.273 0.000 2.143 126 G HA2 -0.341 3.591 3.960 -0.047 0.000 0.248 126 G HA3 -0.341 3.591 3.960 -0.047 0.000 0.248 126 G C 1.146 175.925 174.900 -0.202 0.000 0.991 126 G CA 1.104 45.706 45.100 -0.829 0.000 0.689 126 G HN 0.915 nan 8.290 nan 0.000 0.522 127 S N -1.801 113.827 115.700 -0.121 0.000 2.453 127 S HA 0.350 4.792 4.470 -0.047 0.000 0.231 127 S C 0.912 175.568 174.600 0.093 0.000 1.005 127 S CA 1.044 59.247 58.200 0.005 0.000 0.949 127 S CB 0.504 63.715 63.200 0.018 0.000 0.774 127 S HN 0.929 nan 8.310 nan 0.000 0.510 128 V N 2.599 122.627 119.914 0.189 0.000 2.459 128 V HA 0.390 4.482 4.120 -0.047 0.000 0.295 128 V C -0.551 175.764 176.094 0.368 0.000 1.029 128 V CA -1.017 61.446 62.300 0.271 0.000 0.874 128 V CB 1.628 33.667 31.823 0.360 0.000 0.985 128 V HN 0.234 nan 8.190 nan 0.000 0.438 129 D N 2.554 123.079 120.400 0.209 0.000 2.371 129 D HA 0.171 4.783 4.640 -0.047 0.000 0.256 129 D C 0.061 176.452 176.300 0.152 0.000 1.193 129 D CA 0.259 54.377 54.000 0.196 0.000 0.881 129 D CB 0.781 41.625 40.800 0.074 0.000 1.143 129 D HN 0.382 nan 8.370 nan 0.000 0.473 130 F N 2.577 122.649 119.950 0.203 0.000 2.704 130 F HA 0.117 4.614 4.527 -0.050 0.000 0.304 130 F C 0.387 176.378 175.800 0.318 0.000 1.094 130 F CA -0.469 57.711 58.000 0.301 0.000 1.275 130 F CB 0.029 39.278 39.000 0.415 0.000 1.073 130 F HN 0.385 nan 8.300 nan 0.000 0.586 131 Y N 3.191 123.624 120.300 0.222 0.000 2.570 131 Y HA 0.367 4.889 4.550 -0.047 0.000 0.336 131 Y C 0.112 176.059 175.900 0.079 0.000 1.284 131 Y CA -0.842 57.356 58.100 0.164 0.000 1.761 131 Y CB -0.708 37.820 38.460 0.114 0.000 1.724 131 Y HN -0.198 nan 8.280 nan 0.000 0.455 132 R N 1.756 122.261 120.500 0.008 0.000 2.902 132 R HA 0.282 4.594 4.340 -0.047 0.000 0.258 132 R C -0.346 175.958 176.300 0.007 0.000 1.071 132 R CA -0.870 55.141 56.100 -0.149 0.000 1.024 132 R CB 0.694 30.677 30.300 -0.528 0.000 1.184 132 R HN 0.595 nan 8.270 nan 0.000 0.492 133 D N -0.890 119.499 120.400 -0.019 0.000 2.411 133 D HA -0.032 4.580 4.640 -0.047 0.000 0.251 133 D C 1.069 177.529 176.300 0.266 0.000 1.201 133 D CA -0.560 53.501 54.000 0.102 0.000 0.996 133 D CB 0.534 41.370 40.800 0.060 0.000 1.101 133 D HN 0.471 nan 8.370 nan 0.000 0.504 134 W N 0.591 121.965 121.300 0.124 0.000 2.302 134 W HA -0.317 4.318 4.660 -0.042 0.000 0.320 134 W C 1.877 178.511 176.519 0.191 0.000 1.241 134 W CA 2.570 60.029 57.345 0.189 0.000 1.264 134 W CB -0.479 29.070 29.460 0.147 0.000 1.154 134 W HN 0.557 nan 8.180 nan 0.000 0.483 135 A N 0.140 123.134 122.820 0.290 0.000 1.940 135 A HA -0.219 4.073 4.320 -0.047 0.000 0.219 135 A C 1.904 179.532 177.584 0.073 0.000 1.176 135 A CA 2.606 54.742 52.037 0.165 0.000 0.631 135 A CB -1.187 17.903 19.000 0.150 0.000 0.814 135 A HN 0.352 nan 8.150 nan 0.000 0.446 136 T N -1.779 112.808 114.554 0.055 0.000 2.770 136 T HA -0.081 4.241 4.350 -0.047 0.000 0.263 136 T C 1.712 176.453 174.700 0.069 0.000 1.039 136 T CA 1.463 63.560 62.100 -0.004 0.000 1.142 136 T CB -0.421 68.328 68.868 -0.198 0.000 0.868 136 T HN 0.523 nan 8.240 nan 0.000 0.435 137 Y N 1.582 121.895 120.300 0.021 0.000 2.352 137 Y HA -0.021 4.500 4.550 -0.049 0.000 0.292 137 Y C 2.486 178.302 175.900 -0.140 0.000 1.136 137 Y CA 0.967 59.056 58.100 -0.019 0.000 1.227 137 Y CB -0.091 38.255 38.460 -0.189 0.000 0.991 137 Y HN 0.110 nan 8.280 nan 0.000 0.545 138 K N 0.696 121.026 120.400 -0.116 0.000 2.025 138 K HA -0.235 4.057 4.320 -0.047 0.000 0.207 138 K C 2.021 178.597 176.600 -0.041 0.000 1.049 138 K CA 1.857 58.044 56.287 -0.168 0.000 0.933 138 K CB -0.128 32.319 32.500 -0.089 0.000 0.714 138 K HN 0.483 nan 8.250 nan 0.000 0.438 139 Q N -0.459 119.358 119.800 0.027 0.000 2.402 139 Q HA 0.152 4.464 4.340 -0.047 0.000 0.206 139 Q C 0.261 176.291 176.000 0.050 0.000 0.919 139 Q CA 0.527 56.353 55.803 0.037 0.000 0.923 139 Q CB 0.617 29.382 28.738 0.044 0.000 1.048 139 Q HN 0.312 nan 8.270 nan 0.000 0.515 140 G N 1.025 109.896 108.800 0.118 0.000 2.619 140 G HA2 0.064 3.996 3.960 -0.047 0.000 0.686 140 G HA3 0.064 3.996 3.960 -0.047 0.000 0.686 140 G C -0.724 174.265 174.900 0.148 0.000 1.256 140 G CA -0.477 44.679 45.100 0.094 0.000 0.826 140 G HN 0.646 nan 8.290 nan 0.000 0.619 141 F N -1.613 118.334 119.950 -0.004 0.000 2.770 141 F HA 0.861 5.363 4.527 -0.041 0.000 0.313 141 F C 0.595 176.381 175.800 -0.024 0.000 1.154 141 F CA 0.197 58.149 58.000 -0.080 0.000 0.923 141 F CB 1.003 39.880 39.000 -0.206 0.000 1.301 141 F HN 2.544 nan 8.300 nan 0.000 0.449 142 G N 0.789 109.701 108.800 0.187 0.000 2.384 142 G HA2 0.421 4.353 3.960 -0.047 0.000 0.204 142 G HA3 0.421 4.353 3.960 -0.047 0.000 0.204 142 G C -1.344 173.610 174.900 0.090 0.000 1.237 142 G CA -0.377 44.820 45.100 0.162 0.000 1.060 142 G HN 1.927 nan 8.290 nan 0.000 0.514 143 S N -1.189 114.585 115.700 0.124 0.000 2.571 143 S HA 0.616 5.058 4.470 -0.047 0.000 0.284 143 S C 1.171 175.733 174.600 -0.064 0.000 1.128 143 S CA 0.092 58.287 58.200 -0.008 0.000 0.970 143 S CB 1.713 64.928 63.200 0.026 0.000 1.039 143 S HN 0.792 nan 8.310 nan 0.000 0.485 144 R N 2.110 122.360 120.500 -0.417 0.000 2.159 144 R HA -0.037 4.275 4.340 -0.047 0.000 0.237 144 R C 1.028 177.228 176.300 -0.166 0.000 1.131 144 R CA 0.992 56.628 56.100 -0.773 0.000 0.982 144 R CB -0.314 29.126 30.300 -1.433 0.000 0.868 144 R HN 0.514 nan 8.270 nan 0.000 0.453 145 L N -0.955 120.220 121.223 -0.080 0.000 2.478 145 L HA 0.053 4.365 4.340 -0.047 0.000 0.223 145 L C 1.378 178.335 176.870 0.145 0.000 1.140 145 L CA 1.200 56.065 54.840 0.041 0.000 0.842 145 L CB -0.621 41.441 42.059 0.005 0.000 0.953 145 L HN 0.257 nan 8.230 nan 0.000 0.452 146 G N -1.579 107.353 108.800 0.219 0.000 3.400 146 G HA2 0.228 4.160 3.960 -0.047 0.000 0.167 146 G HA3 0.228 4.160 3.960 -0.047 0.000 0.167 146 G C -0.710 174.406 174.900 0.360 0.000 1.196 146 G CA -0.447 44.798 45.100 0.243 0.000 1.174 146 G HN 0.156 nan 8.290 nan 0.000 0.681 147 E N -0.084 120.301 120.200 0.309 0.000 2.319 147 E HA 0.574 4.896 4.350 -0.047 0.000 0.268 147 E C -1.036 175.856 176.600 0.486 0.000 1.050 147 E CA -0.241 56.362 56.400 0.339 0.000 0.878 147 E CB 1.487 31.417 29.700 0.383 0.000 1.066 147 E HN 0.500 nan 8.360 nan 0.000 0.406 148 F N -1.530 118.646 119.950 0.377 0.000 2.769 148 F HA 0.385 4.881 4.527 -0.052 0.000 0.313 148 F C -2.089 173.802 175.800 0.151 0.000 1.146 148 F CA -1.287 56.782 58.000 0.115 0.000 0.934 148 F CB 0.983 40.041 39.000 0.097 0.000 1.283 148 F HN 0.526 nan 8.300 nan 0.000 0.443 149 W N 5.980 127.054 121.300 -0.377 0.000 2.532 149 W HA 0.396 5.039 4.660 -0.029 0.000 0.321 149 W C -0.345 176.151 176.519 -0.039 0.000 1.037 149 W CA -0.934 56.260 57.345 -0.251 0.000 1.220 149 W CB 2.067 31.091 29.460 -0.727 0.000 1.361 149 W HN 0.888 nan 8.180 nan 0.000 0.468 150 L N 4.993 126.099 121.223 -0.195 0.000 2.362 150 L HA 0.061 4.373 4.340 -0.047 0.000 0.219 150 L C 0.883 177.627 176.870 -0.210 0.000 1.134 150 L CA 1.919 56.703 54.840 -0.094 0.000 0.807 150 L CB -0.500 41.542 42.059 -0.029 0.000 0.927 150 L HN 0.752 nan 8.230 nan 0.000 0.447 151 G N -0.666 107.905 108.800 -0.382 0.000 2.911 151 G HA2 -0.215 3.717 3.960 -0.047 0.000 0.686 151 G HA3 -0.215 3.717 3.960 -0.047 0.000 0.686 151 G C -0.015 174.766 174.900 -0.198 0.000 1.136 151 G CA -0.216 44.843 45.100 -0.069 0.000 0.764 151 G HN 0.121 nan 8.290 nan 0.000 0.626 152 N N 0.633 119.210 118.700 -0.205 0.000 2.244 152 N HA -0.060 4.651 4.740 -0.047 0.000 0.183 152 N C 1.665 176.905 175.510 -0.450 0.000 1.016 152 N CA 1.425 54.108 53.050 -0.612 0.000 0.866 152 N CB -0.072 37.484 38.487 -1.553 0.000 0.980 152 N HN 0.632 nan 8.380 nan 0.000 0.430 153 D N 0.932 121.207 120.400 -0.208 0.000 2.097 153 D HA -0.080 4.532 4.640 -0.047 0.000 0.195 153 D C 1.494 177.806 176.300 0.020 0.000 0.989 153 D CA 0.826 54.840 54.000 0.024 0.000 0.827 153 D CB -0.338 40.502 40.800 0.066 0.000 0.966 153 D HN 0.202 nan 8.370 nan 0.000 0.456 154 N N 0.547 119.213 118.700 -0.057 0.000 2.120 154 N HA -0.079 4.633 4.740 -0.047 0.000 0.188 154 N C 2.083 177.531 175.510 -0.103 0.000 1.024 154 N CA 0.451 53.462 53.050 -0.066 0.000 0.852 154 N CB -0.243 38.194 38.487 -0.083 0.000 1.003 154 N HN 0.299 nan 8.380 nan 0.000 0.424 155 I N 0.376 120.830 120.570 -0.193 0.000 2.394 155 I HA -0.235 3.907 4.170 -0.047 0.000 0.251 155 I C 2.428 178.458 176.117 -0.146 0.000 1.136 155 I CA 0.935 62.076 61.300 -0.264 0.000 1.425 155 I CB -0.330 37.361 38.000 -0.515 0.000 1.079 155 I HN 0.299 nan 8.210 nan 0.000 0.425 156 H N 1.642 120.627 119.070 -0.143 0.000 2.307 156 H HA -0.098 4.436 4.556 -0.035 0.000 0.303 156 H C 2.283 177.587 175.328 -0.041 0.000 1.073 156 H CA 1.563 57.574 56.048 -0.061 0.000 1.338 156 H CB 0.164 29.956 29.762 0.050 0.000 1.389 156 H HN 0.272 nan 8.280 nan 0.000 0.503 157 A N 1.612 124.369 122.820 -0.106 0.000 1.940 157 A HA -0.190 4.102 4.320 -0.047 0.000 0.221 157 A C 2.769 180.254 177.584 -0.165 0.000 1.190 157 A CA 1.834 53.791 52.037 -0.134 0.000 0.647 157 A CB -1.017 17.969 19.000 -0.023 0.000 0.821 157 A HN 0.480 nan 8.150 nan 0.000 0.457 158 L N -0.857 120.291 121.223 -0.125 0.000 2.179 158 L HA -0.086 4.226 4.340 -0.047 0.000 0.208 158 L C 2.569 179.384 176.870 -0.091 0.000 1.096 158 L CA 1.651 56.443 54.840 -0.081 0.000 0.779 158 L CB -0.321 41.717 42.059 -0.034 0.000 0.922 158 L HN 0.663 nan 8.230 nan 0.000 0.443 159 T N -4.517 109.947 114.554 -0.150 0.000 3.001 159 T HA 0.259 4.580 4.350 -0.047 0.000 0.251 159 T C 1.827 176.418 174.700 -0.182 0.000 1.040 159 T CA 0.407 62.432 62.100 -0.126 0.000 0.985 159 T CB 0.308 69.090 68.868 -0.144 0.000 1.011 159 T HN 0.167 nan 8.240 nan 0.000 0.509 160 A N 1.887 124.514 122.820 -0.322 0.000 1.859 160 A HA -0.094 4.198 4.320 -0.047 0.000 0.217 160 A C 1.768 179.261 177.584 -0.151 0.000 1.198 160 A CA 1.163 52.996 52.037 -0.340 0.000 0.629 160 A CB -0.528 18.136 19.000 -0.560 0.000 0.830 160 A HN 0.406 nan 8.150 nan 0.000 0.446 161 Q N 0.161 119.886 119.800 -0.124 0.000 2.835 161 Q HA 0.448 4.760 4.340 -0.047 0.000 0.235 161 Q C 0.513 176.484 176.000 -0.048 0.000 1.313 161 Q CA 0.729 56.491 55.803 -0.067 0.000 1.053 161 Q CB -0.276 28.430 28.738 -0.053 0.000 1.443 161 Q HN 0.858 nan 8.270 nan 0.000 0.576 162 G N 0.672 109.448 108.800 -0.040 0.000 2.456 162 G HA2 -0.172 3.760 3.960 -0.047 0.000 0.204 162 G HA3 -0.172 3.760 3.960 -0.047 0.000 0.204 162 G C -0.887 174.002 174.900 -0.017 0.000 1.193 162 G CA -0.222 44.864 45.100 -0.023 0.000 1.220 162 G HN 0.536 nan 8.290 nan 0.000 0.565 163 T N -1.547 113.005 114.554 -0.004 0.000 3.170 163 T HA 0.728 5.050 4.350 -0.047 0.000 0.315 163 T C -0.444 174.277 174.700 0.035 0.000 0.967 163 T CA 0.520 62.631 62.100 0.019 0.000 1.024 163 T CB 1.162 70.044 68.868 0.023 0.000 1.018 163 T HN 1.633 nan 8.240 nan 0.000 0.449 164 S N 2.351 118.094 115.700 0.072 0.000 2.578 164 S HA 0.738 5.180 4.470 -0.047 0.000 0.301 164 S C -0.225 174.479 174.600 0.173 0.000 1.091 164 S CA -1.277 56.981 58.200 0.096 0.000 1.032 164 S CB 1.469 64.736 63.200 0.113 0.000 1.064 164 S HN 0.959 nan 8.310 nan 0.000 0.508 165 E N 0.515 120.816 120.200 0.169 0.000 2.250 165 E HA 0.640 4.962 4.350 -0.047 0.000 0.269 165 E C -1.187 175.640 176.600 0.379 0.000 1.018 165 E CA -1.046 55.510 56.400 0.260 0.000 0.873 165 E CB 0.826 30.659 29.700 0.222 0.000 1.134 165 E HN 0.390 nan 8.360 nan 0.000 0.403 166 L N 1.573 122.991 121.223 0.326 0.000 2.313 166 L HA 0.454 4.766 4.340 -0.047 0.000 0.283 166 L C -0.721 176.219 176.870 0.116 0.000 1.013 166 L CA -0.430 54.501 54.840 0.153 0.000 0.816 166 L CB 1.367 43.373 42.059 -0.088 0.000 1.236 166 L HN 0.647 nan 8.230 nan 0.000 0.419 167 R N 2.464 122.865 120.500 -0.166 0.000 2.664 167 R HA 0.741 5.053 4.340 -0.047 0.000 0.286 167 R C -1.133 174.974 176.300 -0.321 0.000 0.967 167 R CA -0.490 55.390 56.100 -0.366 0.000 0.933 167 R CB 1.713 31.377 30.300 -1.061 0.000 1.146 167 R HN 0.712 nan 8.270 nan 0.000 0.468 168 T N 2.684 117.112 114.554 -0.209 0.000 2.847 168 T HA 0.275 4.597 4.350 -0.047 0.000 0.291 168 T C -1.413 173.108 174.700 -0.297 0.000 0.998 168 T CA -0.706 61.234 62.100 -0.266 0.000 0.967 168 T CB 1.007 69.718 68.868 -0.261 0.000 0.954 168 T HN 0.447 nan 8.240 nan 0.000 0.441 169 D N 3.519 123.727 120.400 -0.320 0.000 2.308 169 D HA 0.473 5.085 4.640 -0.047 0.000 0.242 169 D C -0.586 175.528 176.300 -0.310 0.000 1.059 169 D CA -0.311 53.529 54.000 -0.266 0.000 0.830 169 D CB 2.098 42.753 40.800 -0.241 0.000 1.161 169 D HN 0.337 nan 8.370 nan 0.000 0.494 170 L N 1.883 122.895 121.223 -0.351 0.000 2.385 170 L HA 0.532 4.844 4.340 -0.047 0.000 0.273 170 L C -0.628 176.047 176.870 -0.326 0.000 0.990 170 L CA -0.971 53.555 54.840 -0.524 0.000 0.821 170 L CB 2.355 43.757 42.059 -1.095 0.000 1.279 170 L HN -0.007 nan 8.230 nan 0.000 0.412 171 V N 0.974 120.742 119.914 -0.243 0.000 2.588 171 V HA 0.391 4.482 4.120 -0.047 0.000 0.304 171 V C -0.677 175.380 176.094 -0.061 0.000 1.042 171 V CA -0.775 61.371 62.300 -0.258 0.000 0.877 171 V CB 1.987 33.569 31.823 -0.401 0.000 0.996 171 V HN 0.821 nan 8.190 nan 0.000 0.425 172 D N 2.326 122.708 120.400 -0.029 0.000 2.529 172 D HA 0.302 4.914 4.640 -0.047 0.000 0.273 172 D C 0.435 176.698 176.300 -0.062 0.000 1.197 172 D CA -0.810 53.245 54.000 0.092 0.000 1.070 172 D CB 0.795 41.624 40.800 0.049 0.000 1.134 172 D HN 0.268 nan 8.370 nan 0.000 0.590 173 F N -0.763 119.286 119.950 0.165 0.000 2.802 173 F HA 0.107 4.607 4.527 -0.045 0.000 0.300 173 F C 1.450 177.282 175.800 0.054 0.000 1.168 173 F CA 0.356 58.414 58.000 0.098 0.000 1.433 173 F CB 0.141 39.197 39.000 0.093 0.000 1.115 173 F HN 0.330 nan 8.300 nan 0.000 0.582 174 E N -0.685 119.598 120.200 0.138 0.000 2.548 174 E HA 0.022 4.344 4.350 -0.047 0.000 0.206 174 E C -0.205 176.386 176.600 -0.014 0.000 1.005 174 E CA 0.164 56.602 56.400 0.064 0.000 0.951 174 E CB 0.138 29.866 29.700 0.047 0.000 1.035 174 E HN 0.192 nan 8.360 nan 0.000 0.470 175 D N 1.456 121.797 120.400 -0.098 0.000 3.017 175 D HA -0.114 4.498 4.640 -0.047 0.000 0.220 175 D C -0.915 175.212 176.300 -0.289 0.000 1.141 175 D CA 0.371 54.242 54.000 -0.215 0.000 0.848 175 D CB -0.939 39.829 40.800 -0.055 0.000 1.102 175 D HN 0.136 nan 8.370 nan 0.000 0.427 176 N N 0.971 119.528 118.700 -0.239 0.000 2.419 176 N HA 0.212 4.923 4.740 -0.047 0.000 0.264 176 N C -0.647 174.715 175.510 -0.247 0.000 1.031 176 N CA 0.009 52.966 53.050 -0.154 0.000 0.951 176 N CB 0.519 38.967 38.487 -0.064 0.000 1.101 176 N HN 0.173 nan 8.380 nan 0.000 0.488 177 Y N 1.195 121.491 120.300 -0.006 0.000 2.327 177 Y HA 0.229 4.751 4.550 -0.048 0.000 0.336 177 Y C 0.692 176.588 175.900 -0.006 0.000 1.035 177 Y CA -0.281 57.805 58.100 -0.024 0.000 1.165 177 Y CB 1.014 39.456 38.460 -0.031 0.000 1.181 177 Y HN 0.219 nan 8.280 nan 0.000 0.494 178 Q N 3.835 123.673 119.800 0.062 0.000 2.397 178 Q HA 0.577 4.889 4.340 -0.047 0.000 0.275 178 Q C -1.344 174.651 176.000 -0.007 0.000 1.090 178 Q CA -1.023 54.788 55.803 0.013 0.000 0.809 178 Q CB 2.833 31.506 28.738 -0.107 0.000 1.362 178 Q HN 0.634 nan 8.270 nan 0.000 0.431 179 F N -0.633 119.203 119.950 -0.190 0.000 2.664 179 F HA 0.977 5.476 4.527 -0.047 0.000 0.329 179 F C -1.483 174.212 175.800 -0.176 0.000 1.090 179 F CA -1.338 56.517 58.000 -0.243 0.000 0.978 179 F CB 1.250 40.126 39.000 -0.207 0.000 1.378 179 F HN 0.538 nan 8.300 nan 0.000 0.495 180 A N 1.701 124.440 122.820 -0.135 0.000 2.520 180 A HA 0.713 5.005 4.320 -0.047 0.000 0.298 180 A C -1.567 176.112 177.584 0.160 0.000 1.051 180 A CA -0.870 51.156 52.037 -0.018 0.000 0.690 180 A CB 1.847 21.067 19.000 0.367 0.000 1.281 180 A HN 0.845 nan 8.150 nan 0.000 0.402 181 K N 0.989 121.326 120.400 -0.106 0.000 2.371 181 K HA 0.677 4.968 4.320 -0.047 0.000 0.251 181 K C -2.006 174.436 176.600 -0.263 0.000 0.934 181 K CA -0.448 55.841 56.287 0.003 0.000 0.798 181 K CB 1.738 34.276 32.500 0.063 0.000 1.204 181 K HN 0.720 nan 8.250 nan 0.000 0.427 182 Y N 1.024 121.369 120.300 0.074 0.000 2.477 182 Y HA 0.338 4.859 4.550 -0.049 0.000 0.347 182 Y C 1.041 177.015 175.900 0.123 0.000 0.981 182 Y CA -0.916 57.257 58.100 0.122 0.000 1.033 182 Y CB 1.980 40.566 38.460 0.210 0.000 1.245 182 Y HN 0.507 nan 8.280 nan 0.000 0.455 183 R N 0.890 121.521 120.500 0.219 0.000 2.193 183 R HA 0.018 4.329 4.340 -0.047 0.000 0.213 183 R C -0.275 176.133 176.300 0.181 0.000 1.055 183 R CA 0.971 57.169 56.100 0.163 0.000 0.995 183 R CB 0.202 30.562 30.300 0.100 0.000 0.893 183 R HN 0.721 nan 8.270 nan 0.000 0.459 184 S N -1.579 114.255 115.700 0.223 0.000 2.556 184 S HA 0.549 4.991 4.470 -0.047 0.000 0.271 184 S C -1.096 173.668 174.600 0.274 0.000 1.135 184 S CA -0.949 57.372 58.200 0.202 0.000 0.858 184 S CB 2.067 65.340 63.200 0.122 0.000 1.114 184 S HN 0.157 nan 8.310 nan 0.000 0.468 185 F N 0.997 120.973 119.950 0.044 0.000 2.651 185 F HA 0.734 5.225 4.527 -0.060 0.000 0.329 185 F C -1.259 174.515 175.800 -0.044 0.000 1.186 185 F CA -0.335 57.656 58.000 -0.015 0.000 1.046 185 F CB 1.392 40.404 39.000 0.020 0.000 1.296 185 F HN 0.943 nan 8.300 nan 0.000 0.497 186 K N 5.826 125.801 120.400 -0.709 0.000 2.501 186 K HA 0.716 5.008 4.320 -0.047 0.000 0.252 186 K C -1.981 174.239 176.600 -0.633 0.000 0.934 186 K CA -0.908 55.050 56.287 -0.548 0.000 0.797 186 K CB 2.279 34.642 32.500 -0.229 0.000 1.270 186 K HN 0.634 nan 8.250 nan 0.000 0.431 187 V N 1.831 121.489 119.914 -0.428 0.000 2.495 187 V HA 0.874 4.966 4.120 -0.047 0.000 0.298 187 V C -0.039 176.161 176.094 0.177 0.000 1.031 187 V CA -0.350 61.864 62.300 -0.142 0.000 0.871 187 V CB 1.081 32.876 31.823 -0.047 0.000 0.988 187 V HN 0.953 nan 8.190 nan 0.000 0.432 188 A N 4.457 127.368 122.820 0.152 0.000 2.325 188 A HA 0.511 4.803 4.320 -0.047 0.000 0.260 188 A C 0.359 177.895 177.584 -0.079 0.000 1.133 188 A CA 0.357 52.465 52.037 0.118 0.000 0.801 188 A CB -0.077 18.947 19.000 0.039 0.000 1.092 188 A HN 1.254 nan 8.150 nan 0.000 0.504 189 D N -1.389 118.743 120.400 -0.446 0.000 2.451 189 D HA 0.079 4.691 4.640 -0.047 0.000 0.259 189 D C 0.820 176.819 176.300 -0.501 0.000 1.201 189 D CA 0.029 53.665 54.000 -0.607 0.000 1.028 189 D CB 0.182 40.622 40.800 -0.600 0.000 1.095 189 D HN 0.659 nan 8.370 nan 0.000 0.539 190 E N -0.488 119.366 120.200 -0.577 0.000 2.118 190 E HA -0.252 4.070 4.350 -0.047 0.000 0.195 190 E C 1.976 178.401 176.600 -0.291 0.000 0.992 190 E CA 1.380 57.370 56.400 -0.683 0.000 0.804 190 E CB -0.318 29.244 29.700 -0.230 0.000 0.741 190 E HN 0.538 nan 8.360 nan 0.000 0.458 191 A N 1.510 124.221 122.820 -0.182 0.000 1.917 191 A HA -0.199 4.093 4.320 -0.047 0.000 0.219 191 A C 1.544 179.074 177.584 -0.091 0.000 1.182 191 A CA 1.784 53.761 52.037 -0.101 0.000 0.633 191 A CB -0.375 18.583 19.000 -0.070 0.000 0.819 191 A HN 0.342 nan 8.150 nan 0.000 0.448 192 E N 0.064 120.201 120.200 -0.106 0.000 2.311 192 E HA 0.173 4.495 4.350 -0.047 0.000 0.198 192 E C -0.654 175.937 176.600 -0.016 0.000 1.115 192 E CA -0.178 56.195 56.400 -0.045 0.000 1.140 192 E CB -0.452 29.235 29.700 -0.021 0.000 1.204 192 E HN 0.586 nan 8.360 nan 0.000 0.446 193 K N 0.730 121.093 120.400 -0.062 0.000 3.311 193 K HA -0.240 4.052 4.320 -0.047 0.000 0.270 193 K C -0.879 175.864 176.600 0.238 0.000 0.927 193 K CA 0.364 56.710 56.287 0.098 0.000 0.706 193 K CB -2.022 30.599 32.500 0.201 0.000 1.418 193 K HN 0.300 nan 8.250 nan 0.000 0.459 194 Y N -2.469 117.973 120.300 0.236 0.000 3.515 194 Y HA -0.370 4.152 4.550 -0.046 0.000 0.214 194 Y C 1.069 177.177 175.900 0.346 0.000 1.166 194 Y CA 0.827 59.057 58.100 0.217 0.000 1.435 194 Y CB -2.139 36.407 38.460 0.144 0.000 1.414 194 Y HN 0.592 nan 8.280 nan 0.000 0.608 195 N N 0.986 119.880 118.700 0.322 0.000 2.237 195 N HA -0.009 4.703 4.740 -0.047 0.000 0.245 195 N C -0.212 175.343 175.510 0.075 0.000 1.239 195 N CA 0.180 53.371 53.050 0.235 0.000 0.842 195 N CB 0.513 39.070 38.487 0.117 0.000 1.089 195 N HN 0.416 nan 8.380 nan 0.000 0.454 196 L N 4.069 125.233 121.223 -0.098 0.000 2.282 196 L HA 0.366 4.678 4.340 -0.047 0.000 0.288 196 L C -0.978 175.729 176.870 -0.270 0.000 1.033 196 L CA -0.609 53.960 54.840 -0.452 0.000 0.807 196 L CB 1.324 42.855 42.059 -0.881 0.000 1.209 196 L HN 0.268 nan 8.230 nan 0.000 0.423 197 V N 6.446 126.183 119.914 -0.294 0.000 2.304 197 V HA 0.400 4.492 4.120 -0.047 0.000 0.278 197 V C -0.461 175.552 176.094 -0.135 0.000 1.018 197 V CA -0.566 61.638 62.300 -0.161 0.000 0.814 197 V CB 1.030 32.787 31.823 -0.110 0.000 1.021 197 V HN 0.615 nan 8.190 nan 0.000 0.440 198 L N 4.973 126.167 121.223 -0.049 0.000 2.287 198 L HA 0.890 5.202 4.340 -0.047 0.000 0.287 198 L C 0.735 177.686 176.870 0.134 0.000 1.022 198 L CA 0.437 55.310 54.840 0.055 0.000 0.814 198 L CB 1.230 43.318 42.059 0.048 0.000 1.217 198 L HN 0.635 nan 8.230 nan 0.000 0.420 199 G N 3.179 112.090 108.800 0.185 0.000 2.508 199 G HA2 0.503 4.434 3.960 -0.047 0.000 0.278 199 G HA3 0.503 4.434 3.960 -0.047 0.000 0.278 199 G C -0.463 174.601 174.900 0.273 0.000 1.389 199 G CA -0.327 44.887 45.100 0.191 0.000 1.050 199 G HN 1.017 nan 8.290 nan 0.000 0.522 200 A N -0.893 122.051 122.820 0.207 0.000 2.567 200 A HA 0.324 4.616 4.320 -0.047 0.000 0.240 200 A C -0.109 177.587 177.584 0.187 0.000 1.053 200 A CA -0.243 51.908 52.037 0.191 0.000 0.755 200 A CB -0.316 18.752 19.000 0.113 0.000 0.978 200 A HN 0.760 nan 8.150 nan 0.000 0.507 201 F N 4.091 124.042 119.950 0.001 0.000 2.533 201 F HA 0.274 4.774 4.527 -0.046 0.000 0.378 201 F C 0.946 176.646 175.800 -0.168 0.000 1.070 201 F CA 0.139 57.958 58.000 -0.302 0.000 1.172 201 F CB 0.561 39.396 39.000 -0.274 0.000 1.085 201 F HN 0.272 nan 8.300 nan 0.000 0.552 202 V N 4.765 124.226 119.914 -0.756 0.000 2.374 202 V HA 0.042 4.133 4.120 -0.047 0.000 0.241 202 V C 0.216 175.936 176.094 -0.625 0.000 1.034 202 V CA 1.593 63.608 62.300 -0.474 0.000 1.037 202 V CB -0.545 31.124 31.823 -0.258 0.000 0.682 202 V HN 0.867 nan 8.190 nan 0.000 0.463 203 E N -1.615 117.989 120.200 -0.994 0.000 2.427 203 E HA 0.543 4.865 4.350 -0.047 0.000 0.279 203 E C -0.657 175.479 176.600 -0.773 0.000 1.120 203 E CA -0.399 55.607 56.400 -0.657 0.000 0.869 203 E CB 1.478 31.074 29.700 -0.174 0.000 1.393 203 E HN 0.405 nan 8.360 nan 0.000 0.443 204 G N -0.092 108.336 108.800 -0.620 0.000 2.226 204 G HA2 0.232 4.164 3.960 -0.047 0.000 0.257 204 G HA3 0.232 4.164 3.960 -0.047 0.000 0.257 204 G C 0.058 174.547 174.900 -0.684 0.000 1.732 204 G CA -0.143 44.219 45.100 -1.229 0.000 0.914 204 G HN 0.770 nan 8.290 nan 0.000 0.742 205 S N 0.070 115.244 115.700 -0.876 0.000 2.515 205 S HA 0.206 4.648 4.470 -0.047 0.000 0.231 205 S C 2.149 176.652 174.600 -0.162 0.000 0.987 205 S CA 1.534 59.552 58.200 -0.303 0.000 0.936 205 S CB 0.410 63.526 63.200 -0.140 0.000 0.766 205 S HN 1.773 nan 8.310 nan 0.000 0.528 206 A N 1.196 123.896 122.820 -0.201 0.000 2.218 206 A HA 0.591 4.882 4.320 -0.047 0.000 0.209 206 A C 1.272 178.990 177.584 0.224 0.000 1.168 206 A CA 0.291 52.280 52.037 -0.081 0.000 0.804 206 A CB -0.875 17.871 19.000 -0.423 0.000 0.834 206 A HN 1.390 nan 8.150 nan 0.000 0.482 207 G N -0.403 108.505 108.800 0.181 0.000 2.733 207 G HA2 -0.082 3.850 3.960 -0.047 0.000 0.686 207 G HA3 -0.082 3.850 3.960 -0.047 0.000 0.686 207 G C -0.776 174.185 174.900 0.101 0.000 1.373 207 G CA -0.150 45.011 45.100 0.101 0.000 0.838 207 G HN 0.347 nan 8.290 nan 0.000 0.588 208 D N 0.080 120.144 120.400 -0.560 0.000 2.346 208 D HA 0.464 5.076 4.640 -0.047 0.000 0.260 208 D C 0.847 177.069 176.300 -0.129 0.000 1.252 208 D CA 0.450 54.172 54.000 -0.463 0.000 0.895 208 D CB 0.391 40.663 40.800 -0.880 0.000 1.097 208 D HN 0.349 nan 8.370 nan 0.000 0.489 209 S N 3.612 119.229 115.700 -0.138 0.000 2.809 209 S HA 0.136 4.578 4.470 -0.047 0.000 0.248 209 S C 0.605 174.951 174.600 -0.424 0.000 1.071 209 S CA -0.466 57.334 58.200 -0.666 0.000 1.059 209 S CB 0.523 62.661 63.200 -1.770 0.000 0.923 209 S HN 0.436 nan 8.310 nan 0.000 0.516 210 L N 0.290 121.559 121.223 0.077 0.000 2.815 210 L HA 0.321 4.633 4.340 -0.047 0.000 0.241 210 L C 1.997 179.040 176.870 0.288 0.000 1.047 210 L CA 1.235 56.178 54.840 0.171 0.000 0.939 210 L CB -0.766 41.270 42.059 -0.038 0.000 1.490 210 L HN 0.165 nan 8.230 nan 0.000 0.510 211 T N 0.063 114.824 114.554 0.344 0.000 2.721 211 T HA -0.285 4.037 4.350 -0.047 0.000 0.268 211 T C 1.632 176.484 174.700 0.254 0.000 1.038 211 T CA 2.359 64.635 62.100 0.295 0.000 1.145 211 T CB -0.530 68.505 68.868 0.279 0.000 0.858 211 T HN 0.339 nan 8.240 nan 0.000 0.459 212 F N 1.067 121.099 119.950 0.136 0.000 2.307 212 F HA -0.158 4.340 4.527 -0.048 0.000 0.301 212 F C 2.052 177.852 175.800 0.001 0.000 1.076 212 F CA 1.356 59.390 58.000 0.057 0.000 1.383 212 F CB -0.075 38.948 39.000 0.037 0.000 1.055 212 F HN 0.380 nan 8.300 nan 0.000 0.526 213 H N -1.064 118.137 119.070 0.218 0.000 2.549 213 H HA 0.109 4.638 4.556 -0.046 0.000 0.279 213 H C 0.172 175.528 175.328 0.047 0.000 1.018 213 H CA -0.279 55.873 56.048 0.173 0.000 1.175 213 H CB -0.399 29.566 29.762 0.337 0.000 1.485 213 H HN 0.149 nan 8.280 nan 0.000 0.543 214 N N 1.893 120.651 118.700 0.096 0.000 2.407 214 N HA -0.141 4.570 4.740 -0.047 0.000 0.250 214 N C 0.556 176.067 175.510 0.002 0.000 1.236 214 N CA 0.518 53.580 53.050 0.020 0.000 0.879 214 N CB 0.242 38.749 38.487 0.034 0.000 1.088 214 N HN 0.120 nan 8.380 nan 0.000 0.450 215 N N 0.259 118.952 118.700 -0.012 0.000 2.776 215 N HA -0.183 4.529 4.740 -0.047 0.000 0.249 215 N C -1.612 173.934 175.510 0.060 0.000 1.111 215 N CA 0.659 53.716 53.050 0.012 0.000 0.711 215 N CB -0.741 37.747 38.487 0.003 0.000 1.065 215 N HN 0.557 nan 8.380 nan 0.000 0.556 216 Q N -0.369 119.503 119.800 0.119 0.000 2.377 216 Q HA 0.520 4.832 4.340 -0.047 0.000 0.271 216 Q C 0.015 176.230 176.000 0.357 0.000 1.077 216 Q CA -0.462 55.472 55.803 0.218 0.000 0.820 216 Q CB 1.826 30.734 28.738 0.283 0.000 1.347 216 Q HN 0.206 nan 8.270 nan 0.000 0.444 217 S N 0.755 116.654 115.700 0.333 0.000 2.634 217 S HA 0.423 4.865 4.470 -0.047 0.000 0.261 217 S C -0.422 174.484 174.600 0.510 0.000 1.271 217 S CA -0.376 58.069 58.200 0.408 0.000 0.985 217 S CB 0.297 63.666 63.200 0.282 0.000 0.968 217 S HN 0.452 nan 8.310 nan 0.000 0.568 218 F N 0.957 121.110 119.950 0.337 0.000 2.397 218 F HA 0.522 5.024 4.527 -0.042 0.000 0.331 218 F C 0.021 175.992 175.800 0.285 0.000 1.090 218 F CA -0.149 57.872 58.000 0.034 0.000 1.065 218 F CB 1.056 39.983 39.000 -0.121 0.000 1.184 218 F HN 0.381 nan 8.300 nan 0.000 0.499 219 S N 2.091 117.616 115.700 -0.293 0.000 2.542 219 S HA 0.607 5.048 4.470 -0.047 0.000 0.293 219 S C -0.504 174.051 174.600 -0.074 0.000 1.089 219 S CA -0.767 57.489 58.200 0.094 0.000 0.961 219 S CB 1.846 65.150 63.200 0.174 0.000 1.062 219 S HN 0.782 nan 8.310 nan 0.000 0.483 220 T N -1.251 113.452 114.554 0.248 0.000 2.919 220 T HA 0.440 4.762 4.350 -0.047 0.000 0.282 220 T C 1.150 175.926 174.700 0.127 0.000 1.020 220 T CA -1.014 61.173 62.100 0.146 0.000 0.994 220 T CB 0.853 69.904 68.868 0.305 0.000 1.180 220 T HN 0.622 nan 8.240 nan 0.000 0.566 221 K N 0.433 120.864 120.400 0.052 0.000 2.147 221 K HA -0.131 4.161 4.320 -0.047 0.000 0.205 221 K C 0.997 177.616 176.600 0.031 0.000 1.049 221 K CA 1.811 58.116 56.287 0.029 0.000 0.936 221 K CB -0.400 32.017 32.500 -0.139 0.000 0.722 221 K HN 0.742 nan 8.250 nan 0.000 0.446 222 D N 0.189 120.616 120.400 0.045 0.000 2.349 222 D HA -0.063 4.549 4.640 -0.047 0.000 0.214 222 D C 0.034 176.343 176.300 0.015 0.000 1.063 222 D CA 0.039 54.058 54.000 0.032 0.000 0.847 222 D CB 0.246 41.070 40.800 0.039 0.000 0.933 222 D HN 0.343 nan 8.370 nan 0.000 0.513 223 Q N 0.859 120.679 119.800 0.035 0.000 2.483 223 Q HA 0.144 4.456 4.340 -0.047 0.000 0.245 223 Q C -1.866 174.119 176.000 -0.025 0.000 0.902 223 Q CA -0.574 55.181 55.803 -0.079 0.000 0.767 223 Q CB 1.358 29.896 28.738 -0.333 0.000 1.341 223 Q HN -0.155 nan 8.270 nan 0.000 0.453 224 D N 2.869 123.256 120.400 -0.023 0.000 2.339 224 D HA 0.175 4.787 4.640 -0.047 0.000 0.241 224 D C -0.390 175.918 176.300 0.013 0.000 1.183 224 D CA 0.051 54.065 54.000 0.023 0.000 0.859 224 D CB 0.763 41.574 40.800 0.019 0.000 1.067 224 D HN 0.522 nan 8.370 nan 0.000 0.484 225 N N 2.938 121.676 118.700 0.063 0.000 2.299 225 N HA 0.068 4.780 4.740 -0.047 0.000 0.246 225 N C -0.519 175.060 175.510 0.116 0.000 1.254 225 N CA -0.340 52.752 53.050 0.070 0.000 0.879 225 N CB 0.633 39.174 38.487 0.090 0.000 1.214 225 N HN 0.513 nan 8.380 nan 0.000 0.510 226 D N -0.573 119.903 120.400 0.127 0.000 2.506 226 D HA 0.187 4.799 4.640 -0.047 0.000 0.272 226 D C 0.754 177.116 176.300 0.102 0.000 1.214 226 D CA -0.503 53.589 54.000 0.153 0.000 1.067 226 D CB 0.875 41.795 40.800 0.200 0.000 1.117 226 D HN -0.110 nan 8.370 nan 0.000 0.578 227 L N -0.534 120.748 121.223 0.098 0.000 2.984 227 L HA 0.274 4.586 4.340 -0.047 0.000 0.246 227 L C 0.470 177.376 176.870 0.060 0.000 1.268 227 L CA -0.348 54.529 54.840 0.061 0.000 1.054 227 L CB -0.921 41.160 42.059 0.036 0.000 1.393 227 L HN 0.395 nan 8.230 nan 0.000 0.532 228 N N 0.396 119.139 118.700 0.071 0.000 2.362 228 N HA 0.105 4.817 4.740 -0.047 0.000 0.298 228 N C 1.126 176.663 175.510 0.045 0.000 1.048 228 N CA 0.009 53.097 53.050 0.064 0.000 0.858 228 N CB 2.172 40.708 38.487 0.082 0.000 1.218 228 N HN 0.082 nan 8.380 nan 0.000 0.488 229 T N -0.449 114.126 114.554 0.036 0.000 3.025 229 T HA 0.053 4.375 4.350 -0.047 0.000 0.270 229 T C 0.996 175.708 174.700 0.020 0.000 1.126 229 T CA 0.476 62.590 62.100 0.024 0.000 1.105 229 T CB -0.056 68.823 68.868 0.019 0.000 0.884 229 T HN 0.477 nan 8.240 nan 0.000 0.522 230 G N 0.345 109.161 108.800 0.026 0.000 3.016 230 G HA2 0.493 4.425 3.960 -0.047 0.000 0.270 230 G HA3 0.493 4.425 3.960 -0.047 0.000 0.270 230 G C -1.216 173.696 174.900 0.021 0.000 1.352 230 G CA -1.262 43.847 45.100 0.016 0.000 1.060 230 G HN 0.377 nan 8.290 nan 0.000 0.538 231 N N -0.648 118.057 118.700 0.007 0.000 2.589 231 N HA 0.202 4.914 4.740 -0.047 0.000 0.232 231 N C 1.105 176.605 175.510 -0.017 0.000 1.015 231 N CA -0.739 52.317 53.050 0.010 0.000 0.931 231 N CB 0.521 39.018 38.487 0.015 0.000 1.150 231 N HN 0.316 nan 8.380 nan 0.000 0.512 232 c N 2.337 120.914 118.600 -0.038 0.000 2.413 232 c HA -0.131 4.411 4.570 -0.047 0.000 0.277 232 c C 2.683 176.597 174.090 -0.294 0.000 1.265 232 c CA 1.077 57.317 56.329 -0.149 0.000 1.752 232 c CB -1.293 40.995 42.510 -0.369 0.000 1.998 232 c HN 0.907 nan 8.230 nan 0.000 0.489 233 A N -0.088 122.627 122.820 -0.176 0.000 1.972 233 A HA -0.067 4.225 4.320 -0.047 0.000 0.219 233 A C 2.274 179.961 177.584 0.173 0.000 1.169 233 A CA 1.931 54.014 52.037 0.078 0.000 0.635 233 A CB -0.509 18.633 19.000 0.237 0.000 0.810 233 A HN 0.392 nan 8.150 nan 0.000 0.446 234 V N -0.417 119.555 119.914 0.097 0.000 2.346 234 V HA -0.225 3.867 4.120 -0.047 0.000 0.244 234 V C 2.585 178.621 176.094 -0.096 0.000 1.037 234 V CA 1.994 64.356 62.300 0.103 0.000 1.029 234 V CB -0.564 31.303 31.823 0.072 0.000 0.663 234 V HN 0.570 nan 8.190 nan 0.000 0.454 235 M N -0.907 118.567 119.600 -0.210 0.000 2.159 235 M HA -0.132 4.319 4.480 -0.047 0.000 0.263 235 M C 1.448 177.262 176.300 -0.809 0.000 1.063 235 M CA 2.148 57.128 55.300 -0.534 0.000 1.110 235 M CB -0.222 31.970 32.600 -0.681 0.000 1.374 235 M HN 0.332 nan 8.290 nan 0.000 0.411 236 F N -0.266 119.615 119.950 -0.114 0.000 2.654 236 F HA 0.201 4.700 4.527 -0.047 0.000 0.303 236 F C 0.409 176.160 175.800 -0.082 0.000 1.099 236 F CA -0.393 57.557 58.000 -0.083 0.000 1.270 236 F CB -0.107 38.886 39.000 -0.011 0.000 1.024 236 F HN 0.102 nan 8.300 nan 0.000 0.548 237 Q N 0.383 120.157 119.800 -0.044 0.000 2.435 237 Q HA -0.184 4.128 4.340 -0.047 0.000 0.312 237 Q C 0.499 176.539 176.000 0.066 0.000 1.333 237 Q CA 0.667 56.331 55.803 -0.232 0.000 0.883 237 Q CB -1.996 26.496 28.738 -0.410 0.000 1.170 237 Q HN 0.651 nan 8.270 nan 0.000 0.443 238 G N -0.811 108.173 108.800 0.307 0.000 3.137 238 G HA2 0.889 4.821 3.960 -0.047 0.000 0.196 238 G HA3 0.889 4.821 3.960 -0.047 0.000 0.196 238 G C -1.596 173.485 174.900 0.302 0.000 1.135 238 G CA -0.039 45.257 45.100 0.326 0.000 0.803 238 G HN 0.711 nan 8.290 nan 0.000 0.619 239 A N -1.419 121.419 122.820 0.030 0.000 2.532 239 A HA 0.683 4.975 4.320 -0.047 0.000 0.296 239 A C -1.687 175.426 177.584 -0.784 0.000 1.058 239 A CA -0.283 51.471 52.037 -0.473 0.000 0.729 239 A CB 0.815 19.212 19.000 -1.004 0.000 1.285 239 A HN 1.361 nan 8.150 nan 0.000 0.396 240 W N 2.245 122.470 121.300 -1.791 0.000 3.073 240 W HA 0.246 4.879 4.660 -0.044 0.000 0.347 240 W C -1.448 174.281 176.519 -1.318 0.000 1.059 240 W CA -0.698 55.710 57.345 -1.562 0.000 1.075 240 W CB 0.604 29.216 29.460 -1.413 0.000 1.467 240 W HN 0.771 nan 8.180 nan 0.000 0.555 241 W N 4.282 125.220 121.300 -0.603 0.000 1.224 241 W HA 0.099 4.728 4.660 -0.051 0.000 0.503 241 W C -0.415 176.284 176.519 0.300 0.000 0.592 241 W CA -0.038 57.241 57.345 -0.110 0.000 2.414 241 W CB -1.254 28.160 29.460 -0.077 0.000 1.352 241 W HN 0.039 nan 8.180 nan 0.000 0.226 242 Y N 1.478 122.039 120.300 0.435 0.000 2.480 242 Y HA -0.042 4.481 4.550 -0.044 0.000 0.338 242 Y C 1.516 177.607 175.900 0.319 0.000 1.220 242 Y CA 0.516 58.905 58.100 0.482 0.000 1.430 242 Y CB 0.922 39.554 38.460 0.286 0.000 1.311 242 Y HN 0.138 nan 8.280 nan 0.000 0.575 243 K N 0.842 121.488 120.400 0.410 0.000 2.401 243 K HA 0.108 4.399 4.320 -0.047 0.000 0.230 243 K C 0.328 177.019 176.600 0.152 0.000 1.183 243 K CA 0.514 56.892 56.287 0.151 0.000 0.798 243 K CB 0.406 32.820 32.500 -0.144 0.000 1.455 243 K HN 0.599 nan 8.250 nan 0.000 0.430 244 N N -0.491 118.319 118.700 0.183 0.000 2.330 244 N HA 0.165 4.877 4.740 -0.047 0.000 0.249 244 N C -0.484 175.118 175.510 0.153 0.000 1.413 244 N CA -0.167 52.974 53.050 0.152 0.000 0.817 244 N CB 0.131 38.679 38.487 0.103 0.000 1.362 244 N HN 0.252 nan 8.380 nan 0.000 0.499 245 c N -0.780 117.877 118.600 0.095 0.000 2.374 245 c HA 0.365 4.907 4.570 -0.047 0.000 0.412 245 c C 0.401 174.699 174.090 0.347 0.000 1.421 245 c CA 0.008 56.416 56.329 0.131 0.000 2.484 245 c CB -0.289 42.187 42.510 -0.057 0.000 2.598 245 c HN 0.607 nan 8.230 nan 0.000 0.584 246 H N -1.611 117.508 119.070 0.082 0.000 3.014 246 H HA 0.270 4.799 4.556 -0.046 0.000 0.337 246 H C -0.622 174.742 175.328 0.060 0.000 1.320 246 H CA 0.242 56.468 56.048 0.296 0.000 1.128 246 H CB 1.370 31.311 29.762 0.298 0.000 1.862 246 H HN -0.082 nan 8.280 nan 0.000 0.536 247 T N 0.808 115.633 114.554 0.452 0.000 3.004 247 T HA 0.229 4.551 4.350 -0.047 0.000 0.266 247 T C -0.437 174.270 174.700 0.011 0.000 0.986 247 T CA 0.595 62.692 62.100 -0.005 0.000 0.902 247 T CB -0.224 68.433 68.868 -0.351 0.000 1.118 247 T HN 0.752 nan 8.240 nan 0.000 0.522 248 S N 0.926 116.682 115.700 0.094 0.000 2.537 248 S HA 0.655 5.096 4.470 -0.047 0.000 0.270 248 S C -1.070 172.925 174.600 -1.008 0.000 1.142 248 S CA -0.859 57.129 58.200 -0.353 0.000 0.870 248 S CB 1.647 64.604 63.200 -0.405 0.000 1.112 248 S HN 0.054 nan 8.310 nan 0.000 0.466 249 N N 1.025 119.093 118.700 -1.054 0.000 2.636 249 N HA 0.269 4.981 4.740 -0.047 0.000 0.287 249 N C -0.156 174.847 175.510 -0.845 0.000 1.817 249 N CA -0.301 52.010 53.050 -1.233 0.000 0.842 249 N CB 0.082 37.966 38.487 -1.006 0.000 1.353 249 N HN 0.485 nan 8.380 nan 0.000 0.500 250 L N 0.123 120.679 121.223 -1.112 0.000 2.456 250 L HA 0.160 4.472 4.340 -0.047 0.000 0.224 250 L C 1.048 177.856 176.870 -0.103 0.000 1.148 250 L CA 0.981 55.616 54.840 -0.342 0.000 0.825 250 L CB -0.440 41.633 42.059 0.023 0.000 0.937 250 L HN 0.337 nan 8.230 nan 0.000 0.450 251 N N -0.465 118.193 118.700 -0.071 0.000 2.276 251 N HA 0.122 4.833 4.740 -0.047 0.000 0.212 251 N C 0.878 176.463 175.510 0.126 0.000 1.127 251 N CA 0.332 53.475 53.050 0.156 0.000 0.834 251 N CB 0.355 39.070 38.487 0.380 0.000 1.014 251 N HN 0.237 nan 8.380 nan 0.000 0.491 252 G N -0.033 108.755 108.800 -0.019 0.000 2.553 252 G HA2 0.206 4.137 3.960 -0.047 0.000 0.278 252 G HA3 0.206 4.137 3.960 -0.047 0.000 0.278 252 G C 0.220 175.141 174.900 0.035 0.000 1.349 252 G CA -0.513 44.594 45.100 0.010 0.000 1.037 252 G HN 0.116 nan 8.290 nan 0.000 0.508 253 R N -1.075 119.420 120.500 -0.009 0.000 2.490 253 R HA 0.050 4.362 4.340 -0.047 0.000 0.280 253 R C -0.911 175.399 176.300 0.017 0.000 1.077 253 R CA -0.358 55.754 56.100 0.020 0.000 1.065 253 R CB 0.864 31.138 30.300 -0.044 0.000 1.003 253 R HN 0.520 nan 8.270 nan 0.000 0.470 254 Y N 3.685 123.978 120.300 -0.011 0.000 2.517 254 Y HA 0.006 4.527 4.550 -0.048 0.000 0.341 254 Y C 0.937 176.827 175.900 -0.017 0.000 1.247 254 Y CA 0.224 58.327 58.100 0.005 0.000 1.774 254 Y CB -0.224 38.264 38.460 0.046 0.000 1.641 254 Y HN 0.526 nan 8.280 nan 0.000 0.457 255 L N 3.505 124.627 121.223 -0.169 0.000 2.558 255 L HA 0.111 4.423 4.340 -0.047 0.000 0.225 255 L C 0.734 177.487 176.870 -0.196 0.000 1.128 255 L CA 0.212 54.950 54.840 -0.170 0.000 0.868 255 L CB -0.165 41.699 42.059 -0.324 0.000 1.006 255 L HN 0.505 nan 8.230 nan 0.000 0.454 256 R N 0.408 120.726 120.500 -0.302 0.000 3.157 256 R HA -0.124 4.188 4.340 -0.047 0.000 0.259 256 R C 0.529 176.312 176.300 -0.861 0.000 1.018 256 R CA 0.181 55.989 56.100 -0.485 0.000 0.678 256 R CB -2.070 28.035 30.300 -0.325 0.000 1.225 256 R HN 0.609 nan 8.270 nan 0.000 0.408 257 G N -0.878 107.463 108.800 -0.766 0.000 2.513 257 G HA2 -0.288 3.644 3.960 -0.047 0.000 0.227 257 G HA3 -0.288 3.644 3.960 -0.047 0.000 0.227 257 G C -0.298 174.027 174.900 -0.959 0.000 1.176 257 G CA -0.247 44.161 45.100 -1.152 0.000 0.967 257 G HN 0.255 nan 8.290 nan 0.000 0.587 258 T N 1.876 116.081 114.554 -0.582 0.000 2.851 258 T HA 0.569 4.890 4.350 -0.047 0.000 0.298 258 T C 0.069 174.659 174.700 -0.184 0.000 0.977 258 T CA 1.108 63.028 62.100 -0.300 0.000 1.126 258 T CB 0.620 69.427 68.868 -0.102 0.000 0.916 258 T HN 1.095 nan 8.240 nan 0.000 0.529 259 H N -0.671 118.326 119.070 -0.122 0.000 2.717 259 H HA 0.664 5.191 4.556 -0.047 0.000 0.366 259 H C 1.051 176.370 175.328 -0.015 0.000 1.132 259 H CA -1.057 54.943 56.048 -0.080 0.000 1.180 259 H CB 0.988 30.695 29.762 -0.092 0.000 1.678 259 H HN 0.475 nan 8.280 nan 0.000 0.537 260 G N 1.404 110.269 108.800 0.110 0.000 2.414 260 G HA2 -0.168 3.764 3.960 -0.047 0.000 0.215 260 G HA3 -0.168 3.764 3.960 -0.047 0.000 0.215 260 G C 0.251 175.252 174.900 0.168 0.000 1.188 260 G CA 0.425 45.579 45.100 0.090 0.000 0.783 260 G HN 0.877 nan 8.290 nan 0.000 0.537 261 S N -0.036 115.784 115.700 0.200 0.000 2.554 261 S HA 0.107 4.549 4.470 -0.047 0.000 0.290 261 S C -0.319 174.490 174.600 0.347 0.000 1.309 261 S CA -0.588 57.733 58.200 0.203 0.000 1.047 261 S CB 0.584 63.833 63.200 0.081 0.000 0.828 261 S HN 0.261 nan 8.310 nan 0.000 0.509 262 F N 3.064 123.081 119.950 0.112 0.000 2.413 262 F HA 0.498 4.998 4.527 -0.046 0.000 0.359 262 F C 1.015 176.957 175.800 0.236 0.000 1.122 262 F CA -0.465 57.614 58.000 0.132 0.000 1.160 262 F CB -0.224 38.800 39.000 0.040 0.000 1.146 262 F HN 1.135 nan 8.300 nan 0.000 0.514 263 A N 4.210 126.892 122.820 -0.231 0.000 2.816 263 A HA -0.342 3.950 4.320 -0.047 0.000 0.270 263 A C 0.914 178.654 177.584 0.259 0.000 1.413 263 A CA 1.395 53.320 52.037 -0.187 0.000 0.866 263 A CB -2.698 15.578 19.000 -1.207 0.000 1.032 263 A HN 0.955 nan 8.150 nan 0.000 0.642 264 N N -0.018 118.775 118.700 0.155 0.000 2.273 264 N HA 0.388 5.100 4.740 -0.047 0.000 0.231 264 N C 0.508 175.951 175.510 -0.111 0.000 1.134 264 N CA 0.802 53.886 53.050 0.057 0.000 0.856 264 N CB -0.265 38.191 38.487 -0.051 0.000 1.068 264 N HN 0.797 nan 8.380 nan 0.000 0.510 265 G N -0.034 108.695 108.800 -0.119 0.000 2.753 265 G HA2 0.537 4.469 3.960 -0.047 0.000 0.285 265 G HA3 0.537 4.469 3.960 -0.047 0.000 0.285 265 G C -0.304 174.566 174.900 -0.050 0.000 1.344 265 G CA -0.959 44.037 45.100 -0.173 0.000 1.050 265 G HN 0.212 nan 8.290 nan 0.000 0.532 266 I N 2.319 122.869 120.570 -0.033 0.000 2.472 266 I HA 0.062 4.204 4.170 -0.047 0.000 0.305 266 I C -0.438 175.778 176.117 0.166 0.000 1.196 266 I CA -0.155 61.155 61.300 0.017 0.000 1.613 266 I CB -0.840 37.169 38.000 0.015 0.000 1.501 266 I HN 0.127 nan 8.210 nan 0.000 0.754 267 N N 5.418 124.184 118.700 0.109 0.000 2.361 267 N HA 0.368 5.079 4.740 -0.047 0.000 0.302 267 N C -1.280 174.388 175.510 0.262 0.000 1.074 267 N CA -0.494 52.687 53.050 0.217 0.000 0.850 267 N CB 2.541 41.159 38.487 0.219 0.000 1.228 267 N HN 0.483 nan 8.380 nan 0.000 0.491 268 W N 3.284 124.673 121.300 0.148 0.000 2.587 268 W HA 0.234 4.865 4.660 -0.048 0.000 0.324 268 W C 0.711 177.217 176.519 -0.021 0.000 1.008 268 W CA -0.579 56.818 57.345 0.086 0.000 1.265 268 W CB 1.256 30.814 29.460 0.164 0.000 1.328 268 W HN 0.639 nan 8.180 nan 0.000 0.432 269 K N 1.925 122.148 120.400 -0.295 0.000 2.032 269 K HA -0.181 4.111 4.320 -0.047 0.000 0.209 269 K C 1.761 178.214 176.600 -0.245 0.000 1.048 269 K CA 2.288 58.298 56.287 -0.462 0.000 0.927 269 K CB -0.094 31.973 32.500 -0.721 0.000 0.712 269 K HN 0.425 nan 8.250 nan 0.000 0.441 270 S N -0.839 114.763 115.700 -0.164 0.000 2.561 270 S HA 0.041 4.483 4.470 -0.047 0.000 0.225 270 S C 1.456 176.162 174.600 0.176 0.000 0.977 270 S CA 0.281 58.474 58.200 -0.012 0.000 0.926 270 S CB 0.172 63.358 63.200 -0.023 0.000 0.769 270 S HN 0.400 nan 8.310 nan 0.000 0.533 271 G N 2.018 111.065 108.800 0.411 0.000 3.056 271 G HA2 0.191 4.123 3.960 -0.047 0.000 0.175 271 G HA3 0.191 4.123 3.960 -0.047 0.000 0.175 271 G C 0.741 175.730 174.900 0.147 0.000 1.894 271 G CA -0.330 44.993 45.100 0.372 0.000 0.910 271 G HN 0.306 nan 8.290 nan 0.000 0.462 272 K N 1.233 121.687 120.400 0.089 0.000 2.446 272 K HA 0.319 4.611 4.320 -0.047 0.000 0.203 272 K C 0.923 177.455 176.600 -0.113 0.000 1.027 272 K CA 0.590 56.765 56.287 -0.187 0.000 1.166 272 K CB 0.134 32.244 32.500 -0.651 0.000 0.869 272 K HN 0.817 nan 8.250 nan 0.000 0.504 273 G N 0.674 109.440 108.800 -0.056 0.000 2.660 273 G HA2 -0.289 3.643 3.960 -0.047 0.000 0.247 273 G HA3 -0.289 3.643 3.960 -0.047 0.000 0.247 273 G C -0.121 174.725 174.900 -0.089 0.000 1.328 273 G CA -0.637 44.392 45.100 -0.119 0.000 0.884 273 G HN 0.119 nan 8.290 nan 0.000 0.531 274 Y N 1.127 121.422 120.300 -0.008 0.000 2.490 274 Y HA 0.249 4.771 4.550 -0.047 0.000 0.281 274 Y C 2.213 178.077 175.900 -0.060 0.000 1.174 274 Y CA 0.778 58.849 58.100 -0.047 0.000 1.295 274 Y CB 0.396 38.799 38.460 -0.095 0.000 1.062 274 Y HN 0.417 nan 8.280 nan 0.000 0.522 275 N N -1.234 117.457 118.700 -0.015 0.000 2.299 275 N HA 0.012 4.723 4.740 -0.047 0.000 0.246 275 N C -1.373 173.786 175.510 -0.586 0.000 1.254 275 N CA 0.122 52.927 53.050 -0.408 0.000 0.879 275 N CB 0.701 39.094 38.487 -0.157 0.000 1.214 275 N HN 0.134 nan 8.380 nan 0.000 0.510 276 Y N 0.721 120.772 120.300 -0.416 0.000 2.386 276 Y HA 0.347 4.869 4.550 -0.048 0.000 0.334 276 Y C -0.898 174.922 175.900 -0.134 0.000 1.002 276 Y CA -0.823 57.105 58.100 -0.288 0.000 1.068 276 Y CB 1.660 39.947 38.460 -0.289 0.000 1.203 276 Y HN -0.202 nan 8.280 nan 0.000 0.443 277 S N 6.197 121.730 115.700 -0.279 0.000 2.498 277 S HA 0.432 4.873 4.470 -0.047 0.000 0.324 277 S C -1.054 173.477 174.600 -0.116 0.000 1.071 277 S CA -0.364 57.783 58.200 -0.088 0.000 1.113 277 S CB -0.094 63.054 63.200 -0.086 0.000 0.976 277 S HN 0.586 nan 8.310 nan 0.000 0.462 278 Y N 3.204 123.559 120.300 0.093 0.000 2.757 278 Y HA 0.016 4.539 4.550 -0.044 0.000 0.344 278 Y C 1.802 177.608 175.900 -0.157 0.000 1.263 278 Y CA 0.531 58.678 58.100 0.078 0.000 1.493 278 Y CB 0.572 39.034 38.460 0.004 0.000 1.342 278 Y HN 0.678 nan 8.280 nan 0.000 0.627 279 K N 0.528 120.797 120.400 -0.217 0.000 2.116 279 K HA 0.091 4.383 4.320 -0.047 0.000 0.203 279 K C -0.544 175.986 176.600 -0.116 0.000 1.052 279 K CA 0.840 56.761 56.287 -0.610 0.000 0.952 279 K CB 0.231 31.911 32.500 -1.368 0.000 0.729 279 K HN 0.421 nan 8.250 nan 0.000 0.446 280 V N 0.237 120.101 119.914 -0.083 0.000 2.841 280 V HA 0.312 4.404 4.120 -0.047 0.000 0.310 280 V C -1.241 174.799 176.094 -0.090 0.000 1.090 280 V CA -0.877 61.397 62.300 -0.043 0.000 0.930 280 V CB 1.794 33.571 31.823 -0.076 0.000 1.014 280 V HN 0.183 nan 8.190 nan 0.000 0.425 281 S N 3.551 119.196 115.700 -0.093 0.000 2.572 281 S HA 0.684 5.126 4.470 -0.047 0.000 0.274 281 S C -1.394 173.102 174.600 -0.172 0.000 1.150 281 S CA -0.568 57.536 58.200 -0.160 0.000 0.944 281 S CB 1.687 64.819 63.200 -0.114 0.000 1.071 281 S HN 0.790 nan 8.310 nan 0.000 0.479 282 E N 3.440 123.504 120.200 -0.226 0.000 2.275 282 E HA 0.457 4.778 4.350 -0.047 0.000 0.270 282 E C -1.175 175.211 176.600 -0.356 0.000 0.882 282 E CA -0.570 55.663 56.400 -0.279 0.000 0.758 282 E CB 2.228 31.772 29.700 -0.260 0.000 1.195 282 E HN 0.646 nan 8.360 nan 0.000 0.419 283 M N 3.391 122.687 119.600 -0.507 0.000 2.243 283 M HA 0.439 4.891 4.480 -0.047 0.000 0.324 283 M C -0.640 175.066 176.300 -0.990 0.000 1.031 283 M CA -0.691 54.162 55.300 -0.745 0.000 0.949 283 M CB 1.593 33.678 32.600 -0.859 0.000 1.615 283 M HN 0.336 nan 8.290 nan 0.000 0.430 284 K N 1.689 121.724 120.400 -0.609 0.000 2.532 284 K HA 0.822 5.113 4.320 -0.047 0.000 0.265 284 K C -1.427 175.234 176.600 0.102 0.000 0.948 284 K CA -0.947 55.187 56.287 -0.255 0.000 0.842 284 K CB 2.371 34.743 32.500 -0.213 0.000 1.392 284 K HN 0.574 nan 8.250 nan 0.000 0.436 285 V N -1.416 118.705 119.914 0.346 0.000 2.864 285 V HA 0.780 4.872 4.120 -0.047 0.000 0.314 285 V C -0.866 175.427 176.094 0.331 0.000 1.073 285 V CA -0.972 61.583 62.300 0.425 0.000 0.956 285 V CB 1.794 33.820 31.823 0.339 0.000 1.023 285 V HN 1.004 nan 8.190 nan 0.000 0.435 286 R N 2.710 123.263 120.500 0.089 0.000 2.548 286 R HA 0.557 4.869 4.340 -0.047 0.000 0.280 286 R C -3.193 172.996 176.300 -0.185 0.000 1.061 286 R CA -1.693 54.227 56.100 -0.300 0.000 0.915 286 R CB 2.892 32.529 30.300 -1.105 0.000 1.210 286 R HN 0.616 nan 8.270 nan 0.000 0.442 287 P HA 0.074 nan 4.420 nan 0.000 0.267 287 P C -0.733 176.501 177.300 -0.111 0.000 1.209 287 P CA 0.134 63.179 63.100 -0.091 0.000 0.763 287 P CB 1.171 32.818 31.700 -0.087 0.000 0.816 288 A N 0.000 122.785 122.820 -0.059 0.000 2.254 288 A HA 0.000 4.292 4.320 -0.047 0.000 0.244 288 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 288 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486