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 1v9k_1_A DATA FIRST_RESID 93 DATA SEQUENCE DVIXYEDDHI LVLNKPSGTA VHGGSGLSFG VIEGLRALRP EARFLELVHR DATA SEQUENCE LDRDTSGVLL VAKKRSALRS LHEQLREKGX QKDYLALVRG QWQSHVKSVQ DATA SEQUENCE APLLKNILQS GERIVRVSQE GKPSETRFKV EERYAFATLV RCSPVTGRTH DATA SEQUENCE QIRVHTQYAG HPIAFDDRYG DREFDRQLTE AGTGLNRLFL HAAALKFTHP DATA SEQUENCE GTGEVXRIEA PXDEGLKRCL QKXRNAR 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 93 D HA 0.000 nan 4.640 nan 0.000 0.175 93 D C 0.000 176.312 176.300 0.019 0.000 2.045 93 D CA 0.000 54.009 54.000 0.015 0.000 0.868 93 D CB 0.000 40.811 40.800 0.018 0.000 0.688 94 V N 0.003 119.926 119.914 0.014 0.000 2.500 94 V HA -0.005 4.115 4.120 -0.000 0.000 0.243 94 V C 1.269 177.377 176.094 0.024 0.000 1.039 94 V CA 0.861 63.171 62.300 0.016 0.000 1.053 94 V CB -0.013 31.815 31.823 0.007 0.000 0.695 94 V HN 0.504 nan 8.190 nan 0.000 0.463 98 E N 4.482 124.360 120.200 -0.537 0.000 2.331 98 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 98 E C -1.790 174.552 176.600 -0.429 0.000 0.895 98 E CA -0.587 55.633 56.400 -0.300 0.000 0.753 98 E CB 1.987 31.614 29.700 -0.121 0.000 1.216 98 E HN 0.701 nan 8.360 nan 0.000 0.434 99 D N 1.531 121.868 120.400 -0.106 0.000 3.009 99 D HA 0.201 4.841 4.640 -0.000 0.000 0.318 99 D C 0.051 176.408 176.300 0.094 0.000 1.273 99 D CA -0.373 53.639 54.000 0.019 0.000 1.001 99 D CB -0.027 40.878 40.800 0.176 0.000 1.411 99 D HN 0.226 nan 8.370 nan 0.000 0.577 100 D N -1.713 118.762 120.400 0.125 0.000 2.269 100 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 100 D C 1.241 177.497 176.300 -0.073 0.000 0.963 100 D CA 1.213 55.209 54.000 -0.006 0.000 0.864 100 D CB -0.094 40.657 40.800 -0.081 0.000 0.936 100 D HN 0.403 nan 8.370 nan 0.000 0.505 101 H N -0.645 118.499 119.070 0.122 0.000 2.418 101 H HA 0.284 4.839 4.556 -0.000 0.000 0.300 101 H C 0.875 176.240 175.328 0.062 0.000 1.041 101 H CA 0.425 56.521 56.048 0.081 0.000 1.364 101 H CB 0.648 30.441 29.762 0.051 0.000 1.439 101 H HN 0.125 nan 8.280 nan 0.000 0.540 102 I N -2.056 118.655 120.570 0.235 0.000 2.969 102 I HA 0.449 4.619 4.170 -0.000 0.000 0.307 102 I C -1.697 174.527 176.117 0.179 0.000 1.149 102 I CA -1.639 59.766 61.300 0.174 0.000 1.008 102 I CB 3.011 41.107 38.000 0.160 0.000 1.232 102 I HN -0.128 nan 8.210 nan 0.000 0.435 103 L N 4.531 125.827 121.223 0.123 0.000 2.385 103 L HA 0.767 5.107 4.340 -0.000 0.000 0.273 103 L C -1.398 175.538 176.870 0.110 0.000 0.990 103 L CA -0.472 54.433 54.840 0.108 0.000 0.821 103 L CB 2.007 44.094 42.059 0.047 0.000 1.279 103 L HN 0.533 nan 8.230 nan 0.000 0.412 104 V N 5.785 125.794 119.914 0.158 0.000 2.409 104 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 104 V C -0.448 175.703 176.094 0.094 0.000 1.020 104 V CA -0.605 61.769 62.300 0.125 0.000 0.848 104 V CB 1.390 33.330 31.823 0.195 0.000 0.990 104 V HN 0.536 nan 8.190 nan 0.000 0.430 105 L N 3.446 124.698 121.223 0.048 0.000 2.344 105 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 105 L C 0.330 177.217 176.870 0.028 0.000 1.035 105 L CA -0.430 54.429 54.840 0.033 0.000 0.807 105 L CB 1.256 43.320 42.059 0.007 0.000 1.237 105 L HN 0.632 nan 8.230 nan 0.000 0.442 106 N N 2.155 120.873 118.700 0.030 0.000 2.645 106 N HA 0.064 4.804 4.740 -0.000 0.000 0.233 106 N C -0.375 175.149 175.510 0.023 0.000 1.058 106 N CA -0.172 52.895 53.050 0.029 0.000 0.942 106 N CB 0.208 38.726 38.487 0.053 0.000 1.210 106 N HN 0.454 nan 8.380 nan 0.000 0.512 107 K N 3.889 124.294 120.400 0.008 0.000 2.412 107 K HA 0.184 4.504 4.320 -0.000 0.000 0.281 107 K C -2.291 174.322 176.600 0.022 0.000 1.027 107 K CA -1.145 55.147 56.287 0.007 0.000 0.989 107 K CB 0.533 33.031 32.500 -0.003 0.000 0.935 107 K HN 0.358 nan 8.250 nan 0.000 0.475 108 P HA 0.005 nan 4.420 nan 0.000 0.278 108 P C -0.769 176.539 177.300 0.013 0.000 1.238 108 P CA -0.429 62.679 63.100 0.013 0.000 0.794 108 P CB 1.400 33.101 31.700 0.001 0.000 0.955 109 S N 1.170 116.875 115.700 0.009 0.000 2.549 109 S HA 0.410 4.880 4.470 -0.000 0.000 0.283 109 S C 1.356 175.955 174.600 -0.002 0.000 1.320 109 S CA 1.105 59.309 58.200 0.007 0.000 1.058 109 S CB -1.176 62.015 63.200 -0.016 0.000 0.882 109 S HN 0.870 nan 8.310 nan 0.000 0.498 110 G N 3.314 112.118 108.800 0.006 0.000 2.238 110 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 110 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 110 G C 0.112 175.016 174.900 0.006 0.000 0.996 110 G CA 0.108 45.210 45.100 0.004 0.000 0.632 110 G HN 0.921 nan 8.290 nan 0.000 0.503 111 T N 1.750 116.307 114.554 0.005 0.000 2.779 111 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 111 T C 0.518 175.214 174.700 -0.008 0.000 0.987 111 T CA 0.446 62.548 62.100 0.004 0.000 0.966 111 T CB 1.744 70.616 68.868 0.006 0.000 0.933 111 T HN 1.288 nan 8.240 nan 0.000 0.442 112 A N 2.332 125.141 122.820 -0.019 0.000 2.406 112 A HA 0.355 4.674 4.320 -0.000 0.000 0.243 112 A C 1.837 179.371 177.584 -0.083 0.000 1.082 112 A CA -0.332 51.666 52.037 -0.066 0.000 0.786 112 A CB 0.017 18.965 19.000 -0.087 0.000 1.029 112 A HN 1.016 nan 8.150 nan 0.000 0.495 113 V N -0.324 119.496 119.914 -0.156 0.000 2.626 113 V HA 0.041 4.161 4.120 -0.000 0.000 0.252 113 V C 0.920 176.987 176.094 -0.044 0.000 1.067 113 V CA 1.913 64.142 62.300 -0.118 0.000 1.081 113 V CB -1.858 29.891 31.823 -0.123 0.000 0.686 113 V HN 1.035 nan 8.190 nan 0.000 0.468 114 H N -1.941 117.140 119.070 0.018 0.000 2.933 114 H HA 0.635 5.191 4.556 -0.000 0.000 0.310 114 H C 0.074 175.424 175.328 0.037 0.000 1.351 114 H CA -0.587 55.480 56.048 0.032 0.000 1.137 114 H CB 1.298 31.067 29.762 0.012 0.000 1.853 114 H HN 0.242 nan 8.280 nan 0.000 0.539 115 G N -0.753 108.238 108.800 0.319 0.000 2.537 115 G HA2 0.443 4.402 3.960 -0.000 0.000 0.273 115 G HA3 0.443 4.402 3.960 -0.000 0.000 0.273 115 G C 0.287 175.304 174.900 0.195 0.000 1.189 115 G CA -0.032 45.155 45.100 0.145 0.000 0.881 115 G HN 0.750 nan 8.290 nan 0.000 0.535 116 G N -1.042 107.786 108.800 0.047 0.000 2.509 116 G HA2 0.370 4.330 3.960 -0.000 0.000 0.269 116 G HA3 0.370 4.330 3.960 -0.000 0.000 0.269 116 G C 1.413 176.314 174.900 0.002 0.000 1.416 116 G CA 0.647 45.777 45.100 0.050 0.000 1.052 116 G HN 1.057 nan 8.290 nan 0.000 0.542 117 S N -1.434 114.264 115.700 -0.004 0.000 2.515 117 S HA 0.201 4.671 4.470 -0.000 0.000 0.231 117 S C 1.255 175.827 174.600 -0.046 0.000 0.987 117 S CA 0.703 58.890 58.200 -0.023 0.000 0.936 117 S CB -0.113 63.081 63.200 -0.010 0.000 0.766 117 S HN 0.888 nan 8.310 nan 0.000 0.528 118 G N 0.933 109.695 108.800 -0.063 0.000 3.175 118 G HA2 0.591 4.551 3.960 -0.000 0.000 0.153 118 G HA3 0.591 4.551 3.960 -0.000 0.000 0.153 118 G C -0.592 174.223 174.900 -0.141 0.000 1.216 118 G CA -1.038 44.014 45.100 -0.080 0.000 0.943 118 G HN 0.310 nan 8.290 nan 0.000 0.611 119 L N 2.322 123.462 121.223 -0.139 0.000 2.536 119 L HA 0.377 4.717 4.340 -0.000 0.000 0.242 119 L C 0.224 176.944 176.870 -0.250 0.000 1.280 119 L CA -0.226 54.495 54.840 -0.198 0.000 1.221 119 L CB -0.500 41.493 42.059 -0.110 0.000 1.449 119 L HN 0.461 nan 8.230 nan 0.000 0.405 120 S N -0.790 114.685 115.700 -0.375 0.000 2.607 120 S HA 0.791 5.261 4.470 -0.000 0.000 0.273 120 S C -0.883 173.399 174.600 -0.530 0.000 1.148 120 S CA -0.762 57.245 58.200 -0.320 0.000 0.833 120 S CB 2.023 65.152 63.200 -0.118 0.000 1.130 120 S HN 0.090 nan 8.310 nan 0.000 0.470 121 F N -0.647 119.314 119.950 0.020 0.000 2.664 121 F HA 0.886 5.413 4.527 -0.000 0.000 0.329 121 F C 0.954 176.765 175.800 0.018 0.000 1.090 121 F CA -0.387 57.627 58.000 0.024 0.000 0.978 121 F CB 2.172 41.179 39.000 0.012 0.000 1.378 121 F HN 1.049 nan 8.300 nan 0.000 0.495 122 G N -0.192 108.748 108.800 0.234 0.000 3.085 122 G HA2 0.407 4.367 3.960 -0.000 0.000 0.264 122 G HA3 0.407 4.367 3.960 -0.000 0.000 0.264 122 G C 0.222 175.171 174.900 0.083 0.000 1.206 122 G CA -0.406 44.761 45.100 0.110 0.000 0.809 122 G HN 0.419 nan 8.290 nan 0.000 0.592 123 V N 0.449 120.385 119.914 0.037 0.000 2.282 123 V HA -0.159 3.960 4.120 -0.000 0.000 0.249 123 V C 2.558 178.660 176.094 0.012 0.000 1.057 123 V CA 2.206 64.515 62.300 0.014 0.000 1.032 123 V CB -0.536 31.283 31.823 -0.007 0.000 0.645 123 V HN 0.501 nan 8.190 nan 0.000 0.447 124 I N -0.727 119.862 120.570 0.031 0.000 2.716 124 I HA -0.123 4.047 4.170 -0.000 0.000 0.259 124 I C 2.320 178.437 176.117 0.000 0.000 1.172 124 I CA 1.047 62.354 61.300 0.011 0.000 1.478 124 I CB 0.171 38.183 38.000 0.020 0.000 1.104 124 I HN 0.341 nan 8.210 nan 0.000 0.439 125 E N 0.524 120.745 120.200 0.036 0.000 2.112 125 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 125 E C 2.102 178.639 176.600 -0.104 0.000 0.979 125 E CA 1.071 57.457 56.400 -0.024 0.000 0.814 125 E CB -0.504 29.244 29.700 0.081 0.000 0.762 125 E HN 0.530 nan 8.360 nan 0.000 0.460 126 G N 1.114 109.879 108.800 -0.059 0.000 2.442 126 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 126 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 126 G C 1.484 176.346 174.900 -0.064 0.000 1.141 126 G CA 0.594 45.653 45.100 -0.069 0.000 0.763 126 G HN 0.120 nan 8.290 nan 0.000 0.554 127 L N -0.445 120.750 121.223 -0.047 0.000 2.056 127 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 127 L C 3.098 179.933 176.870 -0.058 0.000 1.078 127 L CA 1.009 55.822 54.840 -0.046 0.000 0.749 127 L CB -0.455 41.583 42.059 -0.036 0.000 0.901 127 L HN 0.213 nan 8.230 nan 0.000 0.433 128 R N -0.333 120.125 120.500 -0.070 0.000 2.193 128 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 128 R C 2.211 178.460 176.300 -0.085 0.000 1.110 128 R CA 1.081 57.136 56.100 -0.076 0.000 0.988 128 R CB -0.158 30.093 30.300 -0.081 0.000 0.871 128 R HN 0.342 nan 8.270 nan 0.000 0.458 129 A N 0.416 123.174 122.820 -0.103 0.000 1.975 129 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 129 A C 1.843 179.381 177.584 -0.077 0.000 1.170 129 A CA 0.635 52.607 52.037 -0.109 0.000 0.656 129 A CB -0.016 18.894 19.000 -0.150 0.000 0.821 129 A HN 0.173 nan 8.150 nan 0.000 0.449 130 L N -1.257 119.928 121.223 -0.064 0.000 2.558 130 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 130 L C 0.351 177.197 176.870 -0.041 0.000 1.128 130 L CA 0.294 55.105 54.840 -0.048 0.000 0.868 130 L CB -0.017 42.018 42.059 -0.040 0.000 1.006 130 L HN 0.201 nan 8.230 nan 0.000 0.454 131 R N -0.281 120.192 120.500 -0.045 0.000 2.655 131 R HA 0.274 4.614 4.340 -0.000 0.000 0.261 131 R C -2.627 173.649 176.300 -0.040 0.000 1.624 131 R CA -1.332 54.745 56.100 -0.037 0.000 1.655 131 R CB 0.219 30.500 30.300 -0.032 0.000 1.356 131 R HN -0.109 nan 8.270 nan 0.000 0.684 132 P HA -0.029 nan 4.420 nan 0.000 0.271 132 P C -0.151 177.132 177.300 -0.029 0.000 1.244 132 P CA 0.214 63.290 63.100 -0.040 0.000 0.793 132 P CB 0.576 32.253 31.700 -0.039 0.000 0.984 133 E N -3.740 116.445 120.200 -0.025 0.000 3.070 133 E HA -0.209 4.141 4.350 -0.000 0.000 0.285 133 E C 0.138 176.730 176.600 -0.013 0.000 0.972 133 E CA 1.058 57.448 56.400 -0.016 0.000 0.915 133 E CB -2.158 27.534 29.700 -0.014 0.000 1.466 133 E HN 0.690 nan 8.360 nan 0.000 0.432 134 A N 0.950 123.759 122.820 -0.018 0.000 2.401 134 A HA 0.314 4.634 4.320 -0.000 0.000 0.259 134 A C 1.543 179.130 177.584 0.005 0.000 1.103 134 A CA 0.071 52.101 52.037 -0.011 0.000 0.789 134 A CB 0.453 19.437 19.000 -0.027 0.000 1.035 134 A HN 0.250 nan 8.150 nan 0.000 0.491 135 R N 1.187 121.707 120.500 0.033 0.000 2.073 135 R HA 0.071 4.411 4.340 -0.000 0.000 0.229 135 R C -0.447 175.934 176.300 0.134 0.000 1.120 135 R CA 0.925 57.065 56.100 0.067 0.000 0.967 135 R CB -0.047 30.293 30.300 0.066 0.000 0.862 135 R HN 0.583 nan 8.270 nan 0.000 0.436 136 F N 0.563 120.495 119.950 -0.029 0.000 2.588 136 F HA 0.507 5.034 4.527 -0.000 0.000 0.318 136 F C -1.668 174.115 175.800 -0.030 0.000 1.155 136 F CA -0.970 57.012 58.000 -0.029 0.000 0.967 136 F CB 1.749 40.729 39.000 -0.034 0.000 1.236 136 F HN -0.185 nan 8.300 nan 0.000 0.455 137 L N 5.642 126.508 121.223 -0.595 0.000 2.528 137 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 137 L C -1.464 175.095 176.870 -0.519 0.000 0.961 137 L CA -0.336 54.282 54.840 -0.371 0.000 0.866 137 L CB 2.148 44.091 42.059 -0.194 0.000 1.248 137 L HN 0.724 nan 8.230 nan 0.000 0.404 138 E N 3.680 123.651 120.200 -0.382 0.000 2.308 138 E HA 0.459 4.809 4.350 -0.000 0.000 0.275 138 E C -1.374 175.166 176.600 -0.099 0.000 0.890 138 E CA -0.733 55.504 56.400 -0.271 0.000 0.754 138 E CB 2.223 31.740 29.700 -0.305 0.000 1.207 138 E HN 0.465 nan 8.360 nan 0.000 0.426 139 L N 3.892 125.076 121.223 -0.064 0.000 2.453 139 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 139 L C 1.130 178.006 176.870 0.010 0.000 1.182 139 L CA -0.166 54.646 54.840 -0.046 0.000 0.858 139 L CB 0.734 42.771 42.059 -0.037 0.000 1.120 139 L HN 0.584 nan 8.230 nan 0.000 0.474 140 V N 1.565 121.484 119.914 0.007 0.000 2.788 140 V HA -0.047 4.073 4.120 -0.000 0.000 0.251 140 V C 0.269 176.497 176.094 0.223 0.000 1.068 140 V CA 1.090 63.467 62.300 0.128 0.000 1.090 140 V CB -0.839 31.056 31.823 0.120 0.000 0.710 140 V HN 1.050 nan 8.190 nan 0.000 0.467 141 H N -1.364 117.741 119.070 0.058 0.000 2.948 141 H HA 0.711 5.267 4.556 -0.000 0.000 0.315 141 H C -0.411 174.952 175.328 0.058 0.000 1.360 141 H CA -1.435 54.647 56.048 0.056 0.000 1.125 141 H CB 0.919 30.702 29.762 0.035 0.000 1.844 141 H HN 0.146 nan 8.280 nan 0.000 0.529 142 R N 0.760 121.302 120.500 0.069 0.000 2.828 142 R HA 0.752 5.092 4.340 -0.000 0.000 0.264 142 R C -1.512 174.857 176.300 0.115 0.000 1.022 142 R CA -1.073 55.031 56.100 0.008 0.000 1.021 142 R CB 1.229 31.561 30.300 0.054 0.000 1.163 142 R HN 0.350 nan 8.270 nan 0.000 0.494 143 L N 0.913 122.167 121.223 0.053 0.000 2.371 143 L HA 0.391 4.731 4.340 -0.000 0.000 0.262 143 L C -0.949 175.972 176.870 0.085 0.000 1.006 143 L CA -0.780 54.136 54.840 0.126 0.000 0.818 143 L CB 1.991 44.108 42.059 0.097 0.000 1.354 143 L HN 0.721 nan 8.230 nan 0.000 0.415 144 D N 0.811 121.291 120.400 0.133 0.000 2.378 144 D HA 0.079 4.719 4.640 -0.000 0.000 0.238 144 D C 1.082 177.422 176.300 0.066 0.000 1.180 144 D CA -0.082 53.991 54.000 0.121 0.000 0.895 144 D CB 0.834 41.725 40.800 0.152 0.000 1.192 144 D HN 0.411 nan 8.370 nan 0.000 0.438 145 R N 0.520 121.048 120.500 0.046 0.000 2.103 145 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 145 R C 0.402 176.724 176.300 0.036 0.000 1.142 145 R CA 1.554 57.667 56.100 0.022 0.000 0.960 145 R CB 0.161 30.472 30.300 0.017 0.000 0.858 145 R HN 0.359 nan 8.270 nan 0.000 0.439 146 D N -0.484 119.948 120.400 0.053 0.000 2.349 146 D HA 0.042 4.681 4.640 -0.000 0.000 0.214 146 D C -0.122 176.224 176.300 0.076 0.000 1.063 146 D CA 0.367 54.399 54.000 0.055 0.000 0.847 146 D CB 0.512 41.347 40.800 0.060 0.000 0.933 146 D HN 0.129 nan 8.370 nan 0.000 0.513 147 T N 0.893 115.508 114.554 0.101 0.000 2.907 147 T HA 0.315 4.665 4.350 -0.000 0.000 0.298 147 T C 0.670 175.431 174.700 0.101 0.000 1.017 147 T CA -0.271 61.910 62.100 0.137 0.000 1.118 147 T CB 1.180 70.162 68.868 0.190 0.000 0.948 147 T HN 0.030 nan 8.240 nan 0.000 0.531 148 S N 1.024 116.798 115.700 0.123 0.000 2.689 148 S HA 0.969 5.439 4.470 -0.000 0.000 0.306 148 S C 0.330 174.924 174.600 -0.009 0.000 1.104 148 S CA -0.199 58.069 58.200 0.114 0.000 0.973 148 S CB 1.781 65.115 63.200 0.224 0.000 1.121 148 S HN 1.361 nan 8.310 nan 0.000 0.523 149 G N -0.573 108.190 108.800 -0.062 0.000 2.384 149 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.204 149 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.204 149 G C -0.845 173.952 174.900 -0.171 0.000 1.237 149 G CA -0.527 44.398 45.100 -0.292 0.000 1.060 149 G HN 1.453 nan 8.290 nan 0.000 0.514 150 V N 0.693 120.476 119.914 -0.219 0.000 2.493 150 V HA 0.410 4.530 4.120 -0.000 0.000 0.292 150 V C 0.444 176.542 176.094 0.007 0.000 1.016 150 V CA 0.833 63.078 62.300 -0.091 0.000 1.097 150 V CB 0.795 32.554 31.823 -0.106 0.000 0.947 150 V HN 1.031 nan 8.190 nan 0.000 0.479 151 L N 6.848 128.095 121.223 0.041 0.000 2.406 151 L HA 0.562 4.902 4.340 -0.000 0.000 0.272 151 L C -0.794 176.095 176.870 0.031 0.000 0.980 151 L CA 0.028 54.900 54.840 0.052 0.000 0.831 151 L CB 1.621 43.645 42.059 -0.058 0.000 1.253 151 L HN 0.529 nan 8.230 nan 0.000 0.406 152 L N 5.516 126.793 121.223 0.090 0.000 2.309 152 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 152 L C -1.017 175.823 176.870 -0.051 0.000 1.036 152 L CA -0.760 54.071 54.840 -0.014 0.000 0.806 152 L CB 1.855 43.868 42.059 -0.076 0.000 1.220 152 L HN 0.409 nan 8.230 nan 0.000 0.429 153 V N 3.172 123.065 119.914 -0.035 0.000 2.577 153 V HA 0.538 4.658 4.120 -0.000 0.000 0.303 153 V C 0.064 176.162 176.094 0.006 0.000 1.042 153 V CA -0.723 61.560 62.300 -0.029 0.000 0.872 153 V CB 1.763 33.568 31.823 -0.029 0.000 0.998 153 V HN 0.850 nan 8.190 nan 0.000 0.423 154 A N 3.822 126.658 122.820 0.026 0.000 2.327 154 A HA 0.657 4.977 4.320 -0.000 0.000 0.283 154 A C 0.610 178.288 177.584 0.157 0.000 1.127 154 A CA -0.320 51.773 52.037 0.094 0.000 0.810 154 A CB 0.634 19.721 19.000 0.145 0.000 1.066 154 A HN 0.911 nan 8.150 nan 0.000 0.492 155 K N 0.289 120.794 120.400 0.175 0.000 2.402 155 K HA 0.150 4.469 4.320 -0.000 0.000 0.203 155 K C -0.305 176.435 176.600 0.233 0.000 1.077 155 K CA 0.500 56.901 56.287 0.188 0.000 1.051 155 K CB 0.522 33.074 32.500 0.085 0.000 0.907 155 K HN 0.645 nan 8.250 nan 0.000 0.554 156 K N -0.149 120.333 120.400 0.137 0.000 2.477 156 K HA 0.373 4.693 4.320 -0.000 0.000 0.255 156 K C 0.140 176.474 176.600 -0.442 0.000 0.952 156 K CA -0.726 55.486 56.287 -0.126 0.000 0.826 156 K CB 2.077 34.495 32.500 -0.137 0.000 1.331 156 K HN -0.179 nan 8.250 nan 0.000 0.437 157 R N 0.308 120.302 120.500 -0.843 0.000 2.096 157 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 157 R C 2.109 178.198 176.300 -0.351 0.000 1.127 157 R CA 2.190 57.785 56.100 -0.842 0.000 0.968 157 R CB -0.227 29.666 30.300 -0.678 0.000 0.861 157 R HN 0.739 nan 8.270 nan 0.000 0.440 158 S N 0.565 116.140 115.700 -0.208 0.000 2.399 158 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 158 S C 2.204 176.787 174.600 -0.027 0.000 1.022 158 S CA 0.925 59.078 58.200 -0.078 0.000 0.983 158 S CB -0.157 63.037 63.200 -0.010 0.000 0.803 158 S HN 0.367 nan 8.310 nan 0.000 0.480 159 A N 1.896 124.713 122.820 -0.005 0.000 1.873 159 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 159 A C 2.233 179.800 177.584 -0.028 0.000 1.186 159 A CA 1.487 53.542 52.037 0.030 0.000 0.616 159 A CB -0.924 18.123 19.000 0.079 0.000 0.823 159 A HN 0.490 nan 8.150 nan 0.000 0.442 160 L N -0.064 121.118 121.223 -0.069 0.000 2.046 160 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 160 L C 2.470 179.208 176.870 -0.219 0.000 1.077 160 L CA 2.368 57.105 54.840 -0.172 0.000 0.747 160 L CB -0.619 41.355 42.059 -0.142 0.000 0.896 160 L HN 0.499 nan 8.230 nan 0.000 0.432 161 R N -1.128 119.294 120.500 -0.130 0.000 2.096 161 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 161 R C 2.513 178.821 176.300 0.013 0.000 1.139 161 R CA 1.985 58.060 56.100 -0.042 0.000 0.952 161 R CB -0.594 29.685 30.300 -0.036 0.000 0.854 161 R HN 0.507 nan 8.270 nan 0.000 0.436 162 S N -0.190 115.513 115.700 0.004 0.000 2.355 162 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 162 S C 1.942 176.574 174.600 0.054 0.000 1.031 162 S CA 1.208 59.427 58.200 0.032 0.000 0.993 162 S CB -0.176 63.041 63.200 0.028 0.000 0.859 162 S HN 0.389 nan 8.310 nan 0.000 0.453 163 L N 0.352 121.597 121.223 0.037 0.000 2.093 163 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 163 L C 2.526 179.476 176.870 0.134 0.000 1.085 163 L CA 1.537 56.408 54.840 0.053 0.000 0.755 163 L CB -0.817 41.237 42.059 -0.009 0.000 0.904 163 L HN 0.463 nan 8.230 nan 0.000 0.435 164 H N -0.618 118.471 119.070 0.031 0.000 2.319 164 H HA -0.238 4.318 4.556 -0.000 0.000 0.299 164 H C 2.299 177.642 175.328 0.025 0.000 1.092 164 H CA 1.398 57.465 56.048 0.032 0.000 1.302 164 H CB 0.316 30.100 29.762 0.036 0.000 1.373 164 H HN 0.270 nan 8.280 nan 0.000 0.497 165 E N 1.092 121.388 120.200 0.159 0.000 2.072 165 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 165 E C 2.151 178.791 176.600 0.066 0.000 0.985 165 E CA 1.241 57.694 56.400 0.088 0.000 0.801 165 E CB 0.028 29.769 29.700 0.069 0.000 0.750 165 E HN 0.487 nan 8.360 nan 0.000 0.452 166 Q N -0.128 119.715 119.800 0.072 0.000 2.124 166 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 166 Q C 2.365 178.393 176.000 0.047 0.000 0.977 166 Q CA 1.355 57.195 55.803 0.061 0.000 0.850 166 Q CB -0.126 28.660 28.738 0.080 0.000 0.901 166 Q HN 0.340 nan 8.270 nan 0.000 0.429 167 L N 0.206 121.460 121.223 0.051 0.000 1.994 167 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 167 L C 2.701 179.580 176.870 0.015 0.000 1.071 167 L CA 1.315 56.172 54.840 0.029 0.000 0.745 167 L CB -0.400 41.683 42.059 0.040 0.000 0.892 167 L HN 0.189 nan 8.230 nan 0.000 0.431 168 R N 0.548 121.057 120.500 0.015 0.000 2.103 168 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 168 R C 1.990 178.294 176.300 0.006 0.000 1.142 168 R CA 2.011 58.112 56.100 0.001 0.000 0.960 168 R CB -0.207 30.094 30.300 0.000 0.000 0.858 168 R HN 0.561 nan 8.270 nan 0.000 0.439 169 E N 0.875 121.084 120.200 0.015 0.000 2.511 169 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 169 E C -0.295 176.311 176.600 0.010 0.000 1.066 169 E CA 0.367 56.774 56.400 0.013 0.000 0.871 169 E CB -0.025 29.686 29.700 0.017 0.000 0.863 169 E HN 0.190 nan 8.360 nan 0.000 0.520 170 K N 0.121 120.526 120.400 0.008 0.000 3.071 170 K HA -0.158 4.162 4.320 -0.000 0.000 0.265 170 K C 0.521 177.127 176.600 0.009 0.000 1.060 170 K CA 0.360 56.650 56.287 0.004 0.000 0.767 170 K CB -1.949 30.550 32.500 -0.001 0.000 1.241 170 K HN 0.448 nan 8.250 nan 0.000 0.486 174 K N 2.519 122.926 120.400 0.013 0.000 2.281 174 K HA 0.396 4.715 4.320 -0.000 0.000 0.272 174 K C -1.026 175.621 176.600 0.078 0.000 1.048 174 K CA -0.719 55.579 56.287 0.020 0.000 0.898 174 K CB 1.161 33.710 32.500 0.081 0.000 1.128 174 K HN 0.298 nan 8.250 nan 0.000 0.460 175 D N 2.634 123.042 120.400 0.012 0.000 2.256 175 D HA 0.234 4.874 4.640 -0.000 0.000 0.240 175 D C -0.540 175.792 176.300 0.052 0.000 1.062 175 D CA -0.223 53.815 54.000 0.063 0.000 0.832 175 D CB 0.948 41.759 40.800 0.018 0.000 1.135 175 D HN 0.280 nan 8.370 nan 0.000 0.484 176 Y N 0.508 120.793 120.300 -0.025 0.000 2.528 176 Y HA 0.485 5.035 4.550 -0.000 0.000 0.335 176 Y C 0.283 176.223 175.900 0.065 0.000 1.093 176 Y CA -0.897 57.215 58.100 0.020 0.000 1.134 176 Y CB 1.417 39.894 38.460 0.027 0.000 1.253 176 Y HN 0.115 nan 8.280 nan 0.000 0.478 177 L N 2.286 123.696 121.223 0.312 0.000 2.325 177 L HA 0.811 5.150 4.340 -0.000 0.000 0.281 177 L C -0.540 176.530 176.870 0.333 0.000 1.004 177 L CA -0.783 54.221 54.840 0.274 0.000 0.823 177 L CB 1.286 43.527 42.059 0.304 0.000 1.236 177 L HN 0.735 nan 8.230 nan 0.000 0.415 178 A N 4.531 127.459 122.820 0.180 0.000 2.386 178 A HA 0.668 4.988 4.320 -0.000 0.000 0.311 178 A C -1.203 176.341 177.584 -0.066 0.000 1.068 178 A CA -0.508 51.629 52.037 0.166 0.000 0.743 178 A CB 1.763 20.857 19.000 0.156 0.000 1.258 178 A HN 0.673 nan 8.150 nan 0.000 0.429 179 L N 3.872 124.978 121.223 -0.196 0.000 2.262 179 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 179 L C -0.468 176.478 176.870 0.127 0.000 1.035 179 L CA -0.623 54.058 54.840 -0.266 0.000 0.820 179 L CB 1.005 42.699 42.059 -0.609 0.000 1.204 179 L HN 0.706 nan 8.230 nan 0.000 0.424 180 V N 2.744 122.734 119.914 0.126 0.000 2.732 180 V HA 0.534 4.654 4.120 -0.000 0.000 0.310 180 V C 0.200 176.270 176.094 -0.040 0.000 1.053 180 V CA -1.136 61.266 62.300 0.168 0.000 0.957 180 V CB 1.633 33.558 31.823 0.170 0.000 1.018 180 V HN 0.856 nan 8.190 nan 0.000 0.452 181 R N 2.209 122.433 120.500 -0.460 0.000 2.502 181 R HA 0.442 4.782 4.340 -0.000 0.000 0.292 181 R C 0.949 177.105 176.300 -0.241 0.000 0.998 181 R CA 1.494 56.946 56.100 -1.081 0.000 1.056 181 R CB -0.391 29.394 30.300 -0.858 0.000 0.939 181 R HN 1.906 nan 8.270 nan 0.000 0.411 182 G N 2.853 111.542 108.800 -0.185 0.000 2.562 182 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.250 182 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.250 182 G C -1.115 173.791 174.900 0.009 0.000 1.269 182 G CA -0.389 44.728 45.100 0.029 0.000 0.919 182 G HN 0.571 nan 8.290 nan 0.000 0.574 183 Q N 0.028 119.820 119.800 -0.014 0.000 2.398 183 Q HA 0.213 4.553 4.340 -0.000 0.000 0.251 183 Q C 0.100 175.843 176.000 -0.429 0.000 0.999 183 Q CA -0.541 55.182 55.803 -0.134 0.000 0.874 183 Q CB 1.164 29.863 28.738 -0.064 0.000 1.215 183 Q HN 0.586 nan 8.270 nan 0.000 0.470 184 W N 4.184 125.116 121.300 -0.612 0.000 2.264 184 W HA 0.004 4.663 4.660 -0.000 0.000 0.331 184 W C -0.302 175.947 176.519 -0.450 0.000 1.364 184 W CA 0.150 57.049 57.345 -0.744 0.000 1.253 184 W CB 0.634 29.812 29.460 -0.471 0.000 1.215 184 W HN 0.544 nan 8.180 nan 0.000 0.561 185 Q N 3.272 122.563 119.800 -0.848 0.000 2.313 185 Q HA -0.066 4.274 4.340 -0.000 0.000 0.266 185 Q C 1.434 177.245 176.000 -0.314 0.000 0.989 185 Q CA 0.161 55.670 55.803 -0.491 0.000 0.890 185 Q CB 1.297 29.683 28.738 -0.587 0.000 1.200 185 Q HN 0.572 nan 8.270 nan 0.000 0.396 186 S N 2.481 118.129 115.700 -0.088 0.000 2.402 186 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 186 S C 1.688 176.305 174.600 0.028 0.000 1.021 186 S CA 1.501 59.718 58.200 0.029 0.000 0.974 186 S CB -0.108 63.120 63.200 0.046 0.000 0.800 186 S HN 0.856 nan 8.310 nan 0.000 0.484 187 H N -0.025 119.048 119.070 0.004 0.000 2.546 187 H HA 0.161 4.717 4.556 -0.000 0.000 0.277 187 H C 0.336 175.687 175.328 0.039 0.000 1.004 187 H CA 0.562 56.619 56.048 0.015 0.000 1.231 187 H CB -0.736 29.018 29.762 -0.014 0.000 1.382 187 H HN 0.269 nan 8.280 nan 0.000 0.580 188 V N 3.900 123.544 119.914 -0.450 0.000 2.326 188 V HA 0.012 4.132 4.120 -0.000 0.000 0.249 188 V C 0.757 176.976 176.094 0.208 0.000 1.114 188 V CA -0.066 62.113 62.300 -0.203 0.000 1.028 188 V CB 0.817 32.344 31.823 -0.494 0.000 1.170 188 V HN 0.268 nan 8.190 nan 0.000 0.494 189 K N 2.201 122.724 120.400 0.205 0.000 2.361 189 K HA 0.157 4.476 4.320 -0.000 0.000 0.196 189 K C 0.815 177.617 176.600 0.337 0.000 1.039 189 K CA 0.449 56.890 56.287 0.258 0.000 1.001 189 K CB 0.468 33.060 32.500 0.153 0.000 0.795 189 K HN 0.748 nan 8.250 nan 0.000 0.495 190 S N -1.265 114.637 115.700 0.337 0.000 2.588 190 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 190 S C -0.893 173.899 174.600 0.320 0.000 1.157 190 S CA -0.936 57.477 58.200 0.355 0.000 0.824 190 S CB 2.010 65.299 63.200 0.148 0.000 1.126 190 S HN -0.204 nan 8.310 nan 0.000 0.464 191 V N 1.791 121.878 119.914 0.288 0.000 2.656 191 V HA 0.574 4.693 4.120 -0.000 0.000 0.307 191 V C -0.562 175.414 176.094 -0.196 0.000 1.051 191 V CA -0.527 61.786 62.300 0.022 0.000 0.893 191 V CB 1.920 33.718 31.823 -0.041 0.000 0.999 191 V HN 0.966 nan 8.190 nan 0.000 0.426 192 Q N 1.910 121.604 119.800 -0.176 0.000 2.135 192 Q HA 0.388 4.728 4.340 -0.000 0.000 0.231 192 Q C 0.399 176.339 176.000 -0.100 0.000 0.817 192 Q CA -0.122 55.625 55.803 -0.092 0.000 1.073 192 Q CB 1.575 30.302 28.738 -0.019 0.000 1.176 192 Q HN 0.807 nan 8.270 nan 0.000 0.478 193 A N 3.524 126.203 122.820 -0.236 0.000 2.454 193 A HA 0.434 4.754 4.320 -0.000 0.000 0.260 193 A C -2.068 175.520 177.584 0.007 0.000 1.106 193 A CA -0.910 51.001 52.037 -0.209 0.000 0.780 193 A CB -0.063 18.526 19.000 -0.686 0.000 1.044 193 A HN -0.047 nan 8.150 nan 0.000 0.498 194 P HA 0.321 nan 4.420 nan 0.000 0.272 194 P C -0.954 176.329 177.300 -0.029 0.000 1.223 194 P CA 0.118 63.211 63.100 -0.011 0.000 0.784 194 P CB 0.785 32.475 31.700 -0.017 0.000 0.923 195 L N 2.447 123.649 121.223 -0.036 0.000 2.385 195 L HA 0.507 4.846 4.340 -0.000 0.000 0.273 195 L C -0.007 176.839 176.870 -0.040 0.000 0.990 195 L CA -0.843 53.963 54.840 -0.057 0.000 0.821 195 L CB 2.269 44.263 42.059 -0.109 0.000 1.279 195 L HN 0.283 nan 8.230 nan 0.000 0.412 196 L N 3.931 125.139 121.223 -0.025 0.000 2.305 196 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 196 L C -0.525 176.341 176.870 -0.006 0.000 1.013 196 L CA -0.544 54.290 54.840 -0.011 0.000 0.819 196 L CB 1.762 43.823 42.059 0.003 0.000 1.227 196 L HN 0.611 nan 8.230 nan 0.000 0.417 197 K N 4.275 124.666 120.400 -0.015 0.000 2.206 197 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 197 K C -1.097 175.502 176.600 -0.002 0.000 0.967 197 K CA -0.427 55.849 56.287 -0.018 0.000 0.844 197 K CB 1.407 33.877 32.500 -0.050 0.000 1.099 197 K HN 0.656 nan 8.250 nan 0.000 0.441 198 N N 2.660 121.368 118.700 0.014 0.000 2.312 198 N HA 0.466 5.206 4.740 -0.000 0.000 0.296 198 N C -1.492 174.027 175.510 0.016 0.000 1.193 198 N CA -0.775 52.285 53.050 0.016 0.000 0.773 198 N CB 1.573 40.075 38.487 0.026 0.000 1.435 198 N HN 0.340 nan 8.380 nan 0.000 0.484 199 I N 1.693 122.270 120.570 0.012 0.000 2.378 199 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 199 I C -0.383 175.745 176.117 0.017 0.000 0.992 199 I CA -0.359 60.950 61.300 0.014 0.000 1.154 199 I CB 1.196 39.200 38.000 0.007 0.000 1.315 199 I HN 0.269 nan 8.210 nan 0.000 0.448 200 L N 4.749 125.985 121.223 0.022 0.000 2.468 200 L HA 0.263 4.603 4.340 -0.000 0.000 0.254 200 L C 1.589 178.467 176.870 0.013 0.000 1.171 200 L CA -0.257 54.594 54.840 0.019 0.000 0.809 200 L CB 0.412 42.484 42.059 0.022 0.000 1.155 200 L HN 0.658 nan 8.230 nan 0.000 0.473 201 Q N 0.237 120.042 119.800 0.009 0.000 2.181 201 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 201 Q C 1.890 177.892 176.000 0.004 0.000 0.980 201 Q CA 1.930 57.736 55.803 0.005 0.000 0.862 201 Q CB 0.117 28.858 28.738 0.004 0.000 0.905 201 Q HN 0.817 nan 8.270 nan 0.000 0.429 202 S N -1.992 113.711 115.700 0.006 0.000 2.522 202 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 202 S C 1.434 176.038 174.600 0.007 0.000 0.986 202 S CA 0.513 58.716 58.200 0.004 0.000 0.929 202 S CB 0.320 63.523 63.200 0.006 0.000 0.769 202 S HN 0.631 nan 8.310 nan 0.000 0.529 203 G N 0.719 109.526 108.800 0.012 0.000 2.176 203 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 203 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 203 G C -0.131 174.785 174.900 0.028 0.000 0.979 203 G CA 0.095 45.206 45.100 0.018 0.000 0.641 203 G HN 0.521 nan 8.290 nan 0.000 0.530 204 E N 0.393 120.611 120.200 0.030 0.000 2.383 204 E HA 0.417 4.766 4.350 -0.000 0.000 0.264 204 E C 0.600 177.234 176.600 0.058 0.000 1.050 204 E CA -0.156 56.273 56.400 0.050 0.000 0.896 204 E CB 0.587 30.314 29.700 0.045 0.000 0.982 204 E HN 0.229 nan 8.360 nan 0.000 0.424 205 R N 1.093 121.645 120.500 0.086 0.000 2.404 205 R HA 0.435 4.775 4.340 -0.000 0.000 0.291 205 R C -0.355 176.051 176.300 0.177 0.000 1.025 205 R CA -0.579 55.551 56.100 0.049 0.000 0.991 205 R CB 0.459 30.671 30.300 -0.148 0.000 1.053 205 R HN 0.384 nan 8.270 nan 0.000 0.479 206 I N 2.216 122.872 120.570 0.144 0.000 2.498 206 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 206 I C -1.379 174.877 176.117 0.231 0.000 1.032 206 I CA -0.622 60.832 61.300 0.256 0.000 1.073 206 I CB 2.028 40.120 38.000 0.154 0.000 1.251 206 I HN 0.288 nan 8.210 nan 0.000 0.426 207 V N 7.507 127.640 119.914 0.365 0.000 2.656 207 V HA 0.671 4.790 4.120 -0.000 0.000 0.307 207 V C -0.339 175.823 176.094 0.114 0.000 1.051 207 V CA -0.708 61.678 62.300 0.145 0.000 0.893 207 V CB 1.998 33.851 31.823 0.050 0.000 0.999 207 V HN 0.665 nan 8.190 nan 0.000 0.426 208 R N 2.251 122.785 120.500 0.058 0.000 2.744 208 R HA 0.668 5.008 4.340 -0.000 0.000 0.279 208 R C -1.349 174.958 176.300 0.012 0.000 0.977 208 R CA -0.918 55.217 56.100 0.058 0.000 0.906 208 R CB 2.554 32.908 30.300 0.090 0.000 1.197 208 R HN 0.473 nan 8.270 nan 0.000 0.463 209 V N 1.792 121.712 119.914 0.010 0.000 2.655 209 V HA 0.199 4.319 4.120 -0.000 0.000 0.300 209 V C 0.284 176.380 176.094 0.003 0.000 1.044 209 V CA 0.584 62.864 62.300 -0.032 0.000 1.095 209 V CB 1.172 32.941 31.823 -0.091 0.000 0.952 209 V HN 0.884 nan 8.190 nan 0.000 0.485 210 S N 3.283 118.976 115.700 -0.011 0.000 2.556 210 S HA 0.202 4.672 4.470 -0.000 0.000 0.280 210 S C 0.196 174.796 174.600 -0.001 0.000 1.141 210 S CA -0.439 57.765 58.200 0.007 0.000 0.883 210 S CB 1.801 65.009 63.200 0.014 0.000 1.103 210 S HN 0.781 nan 8.310 nan 0.000 0.453 211 Q N 1.144 120.948 119.800 0.007 0.000 2.368 211 Q HA -0.091 4.248 4.340 -0.000 0.000 0.210 211 Q C 0.342 176.343 176.000 0.003 0.000 0.982 211 Q CA 1.435 57.240 55.803 0.005 0.000 0.884 211 Q CB 0.018 28.762 28.738 0.010 0.000 0.933 211 Q HN 0.739 nan 8.270 nan 0.000 0.460 212 E N -0.079 120.124 120.200 0.004 0.000 2.489 212 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 212 E C 0.567 177.166 176.600 -0.001 0.000 1.057 212 E CA 0.366 56.768 56.400 0.003 0.000 0.866 212 E CB 0.317 30.020 29.700 0.006 0.000 0.916 212 E HN 0.348 nan 8.360 nan 0.000 0.500 213 G N 0.659 109.455 108.800 -0.005 0.000 2.543 213 G HA2 0.249 4.208 3.960 -0.000 0.000 0.290 213 G HA3 0.249 4.208 3.960 -0.000 0.000 0.290 213 G C 0.083 174.976 174.900 -0.013 0.000 1.310 213 G CA -0.514 44.580 45.100 -0.012 0.000 1.025 213 G HN -0.141 nan 8.290 nan 0.000 0.502 214 K N 0.542 120.931 120.400 -0.018 0.000 2.118 214 K HA 0.299 4.619 4.320 -0.000 0.000 0.267 214 K C -2.404 174.189 176.600 -0.012 0.000 0.991 214 K CA -1.477 54.800 56.287 -0.016 0.000 0.916 214 K CB 1.742 34.228 32.500 -0.023 0.000 1.041 214 K HN 0.146 nan 8.250 nan 0.000 0.455 215 P HA 0.056 nan 4.420 nan 0.000 0.264 215 P C -1.034 176.271 177.300 0.009 0.000 1.193 215 P CA 0.228 63.330 63.100 0.003 0.000 0.763 215 P CB 0.603 32.305 31.700 0.002 0.000 0.810 216 S N 1.614 117.336 115.700 0.037 0.000 2.540 216 S HA 0.535 5.005 4.470 -0.000 0.000 0.275 216 S C -1.090 173.606 174.600 0.160 0.000 1.123 216 S CA -0.677 57.566 58.200 0.071 0.000 0.907 216 S CB 1.956 65.181 63.200 0.040 0.000 1.081 216 S HN 0.516 nan 8.310 nan 0.000 0.476 217 E N 1.310 121.603 120.200 0.155 0.000 2.291 217 E HA 0.500 4.850 4.350 -0.000 0.000 0.276 217 E C -1.654 174.997 176.600 0.086 0.000 0.896 217 E CA -0.417 56.054 56.400 0.120 0.000 0.774 217 E CB 1.406 31.128 29.700 0.037 0.000 1.227 217 E HN 0.534 nan 8.360 nan 0.000 0.413 218 T N 3.803 118.404 114.554 0.079 0.000 2.863 218 T HA 0.523 4.872 4.350 -0.000 0.000 0.285 218 T C -0.490 173.980 174.700 -0.382 0.000 1.009 218 T CA -0.911 61.089 62.100 -0.167 0.000 0.989 218 T CB 1.139 69.907 68.868 -0.166 0.000 1.004 218 T HN 0.286 nan 8.240 nan 0.000 0.455 219 R N 1.495 121.704 120.500 -0.485 0.000 2.643 219 R HA 0.724 5.064 4.340 -0.000 0.000 0.272 219 R C -1.189 174.690 176.300 -0.702 0.000 0.995 219 R CA -0.615 55.255 56.100 -0.384 0.000 1.032 219 R CB 1.166 31.377 30.300 -0.148 0.000 1.126 219 R HN 0.521 nan 8.270 nan 0.000 0.505 220 F N 0.011 119.944 119.950 -0.028 0.000 2.588 220 F HA 0.445 4.971 4.527 -0.000 0.000 0.310 220 F C 0.067 175.797 175.800 -0.117 0.000 1.082 220 F CA -0.875 57.035 58.000 -0.150 0.000 0.929 220 F CB 2.200 41.013 39.000 -0.312 0.000 1.254 220 F HN 0.165 nan 8.300 nan 0.000 0.455 221 K N 2.144 122.551 120.400 0.012 0.000 2.565 221 K HA 0.618 4.937 4.320 -0.000 0.000 0.249 221 K C -1.841 174.713 176.600 -0.078 0.000 0.958 221 K CA -0.551 55.729 56.287 -0.011 0.000 0.806 221 K CB 2.120 34.614 32.500 -0.010 0.000 1.194 221 K HN 0.530 nan 8.250 nan 0.000 0.434 222 V N 4.112 123.988 119.914 -0.064 0.000 2.555 222 V HA 0.058 4.178 4.120 -0.000 0.000 0.286 222 V C 0.893 176.936 176.094 -0.086 0.000 1.044 222 V CA 0.316 62.555 62.300 -0.100 0.000 1.026 222 V CB 1.307 33.101 31.823 -0.049 0.000 0.981 222 V HN 0.951 nan 8.190 nan 0.000 0.480 223 E N 2.379 122.512 120.200 -0.113 0.000 2.256 223 E HA 0.205 4.555 4.350 -0.000 0.000 0.198 223 E C 0.035 176.559 176.600 -0.126 0.000 0.908 223 E CA 0.349 56.696 56.400 -0.089 0.000 0.915 223 E CB 0.605 30.271 29.700 -0.056 0.000 0.890 223 E HN 0.821 nan 8.360 nan 0.000 0.484 224 E N 0.089 120.150 120.200 -0.232 0.000 2.304 224 E HA 0.369 4.718 4.350 -0.000 0.000 0.277 224 E C -1.149 175.047 176.600 -0.674 0.000 0.898 224 E CA -0.496 55.675 56.400 -0.381 0.000 0.764 224 E CB 2.312 31.795 29.700 -0.362 0.000 1.216 224 E HN -0.085 nan 8.360 nan 0.000 0.419 225 R N 2.165 122.321 120.500 -0.574 0.000 2.393 225 R HA 0.486 4.826 4.340 -0.000 0.000 0.310 225 R C -0.967 175.015 176.300 -0.530 0.000 0.968 225 R CA -0.525 55.270 56.100 -0.508 0.000 0.867 225 R CB 0.921 31.091 30.300 -0.217 0.000 1.124 225 R HN 0.429 nan 8.270 nan 0.000 0.450 226 Y N -0.424 119.832 120.300 -0.074 0.000 2.730 226 Y HA 0.371 4.921 4.550 -0.000 0.000 0.325 226 Y C 1.279 177.143 175.900 -0.060 0.000 1.132 226 Y CA -0.894 57.150 58.100 -0.094 0.000 1.206 226 Y CB 0.497 38.843 38.460 -0.189 0.000 1.390 226 Y HN 0.643 nan 8.280 nan 0.000 0.555 227 A N 0.714 123.625 122.820 0.153 0.000 1.917 227 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 227 A C 0.972 178.726 177.584 0.283 0.000 1.182 227 A CA 2.463 54.621 52.037 0.202 0.000 0.633 227 A CB -1.129 18.051 19.000 0.299 0.000 0.819 227 A HN 0.779 nan 8.150 nan 0.000 0.448 228 F N -4.566 115.488 119.950 0.173 0.000 2.811 228 F HA 0.776 5.303 4.527 -0.000 0.000 0.342 228 F C -0.167 175.732 175.800 0.165 0.000 1.203 228 F CA -0.455 57.635 58.000 0.151 0.000 1.173 228 F CB -0.186 38.915 39.000 0.168 0.000 1.094 228 F HN 0.331 nan 8.300 nan 0.000 0.510 229 A N -0.210 122.606 122.820 -0.006 0.000 2.566 229 A HA 0.814 5.134 4.320 -0.000 0.000 0.290 229 A C -1.056 176.546 177.584 0.030 0.000 1.071 229 A CA -0.641 51.415 52.037 0.032 0.000 0.658 229 A CB 1.118 20.212 19.000 0.157 0.000 1.285 229 A HN 0.127 nan 8.150 nan 0.000 0.427 230 T N 1.066 115.617 114.554 -0.006 0.000 2.893 230 T HA 0.562 4.912 4.350 -0.000 0.000 0.293 230 T C -0.990 173.633 174.700 -0.129 0.000 1.027 230 T CA -0.411 61.603 62.100 -0.143 0.000 0.988 230 T CB 1.391 70.195 68.868 -0.107 0.000 1.043 230 T HN 0.636 nan 8.240 nan 0.000 0.461 231 L N 3.662 124.741 121.223 -0.241 0.000 2.264 231 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 231 L C -1.176 175.594 176.870 -0.166 0.000 1.044 231 L CA -0.519 54.231 54.840 -0.149 0.000 0.807 231 L CB 0.700 42.708 42.059 -0.086 0.000 1.192 231 L HN 0.416 nan 8.230 nan 0.000 0.425 232 V N 5.633 125.456 119.914 -0.153 0.000 2.540 232 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 232 V C 0.057 176.101 176.094 -0.083 0.000 1.035 232 V CA -0.796 61.384 62.300 -0.199 0.000 0.873 232 V CB 1.983 33.557 31.823 -0.414 0.000 0.992 232 V HN 0.715 nan 8.190 nan 0.000 0.428 233 R N 3.186 123.647 120.500 -0.064 0.000 2.234 233 R HA 0.505 4.845 4.340 -0.000 0.000 0.324 233 R C -1.234 175.040 176.300 -0.045 0.000 1.054 233 R CA -0.174 55.918 56.100 -0.012 0.000 0.912 233 R CB 0.373 30.668 30.300 -0.009 0.000 1.030 233 R HN 0.805 nan 8.270 nan 0.000 0.455 234 C N 2.808 122.093 119.300 -0.026 0.000 2.369 234 C HA 0.450 4.909 4.460 -0.000 0.000 0.322 234 C C -0.414 174.480 174.990 -0.159 0.000 1.258 234 C CA -0.728 58.169 59.018 -0.202 0.000 1.487 234 C CB 1.442 29.108 27.740 -0.124 0.000 2.165 234 C HN 0.758 nan 8.230 nan 0.000 0.483 235 S N 4.431 119.958 115.700 -0.288 0.000 2.622 235 S HA 0.376 4.846 4.470 -0.000 0.000 0.283 235 S C -2.612 171.872 174.600 -0.193 0.000 1.197 235 S CA -0.623 57.494 58.200 -0.138 0.000 1.146 235 S CB 0.739 63.876 63.200 -0.104 0.000 1.007 235 S HN 0.654 nan 8.310 nan 0.000 0.478 236 P HA 0.117 nan 4.420 nan 0.000 0.271 236 P C 0.626 177.880 177.300 -0.078 0.000 1.233 236 P CA -0.133 62.877 63.100 -0.150 0.000 0.764 236 P CB 1.033 32.626 31.700 -0.179 0.000 0.825 237 V N 2.825 122.701 119.914 -0.063 0.000 2.379 237 V HA -0.061 4.058 4.120 -0.000 0.000 0.243 237 V C 1.637 177.716 176.094 -0.025 0.000 1.035 237 V CA 2.122 64.401 62.300 -0.036 0.000 1.035 237 V CB -1.051 30.756 31.823 -0.027 0.000 0.673 237 V HN 0.598 nan 8.190 nan 0.000 0.457 238 T N -0.841 113.698 114.554 -0.024 0.000 2.770 238 T HA 0.501 4.851 4.350 -0.000 0.000 0.281 238 T C 0.597 175.274 174.700 -0.038 0.000 0.981 238 T CA 0.146 62.232 62.100 -0.024 0.000 0.955 238 T CB 1.367 70.223 68.868 -0.019 0.000 1.060 238 T HN 0.367 nan 8.240 nan 0.000 0.531 239 G N 0.169 108.949 108.800 -0.034 0.000 4.864 239 G HA2 0.418 4.378 3.960 -0.000 0.000 0.280 239 G HA3 0.418 4.378 3.960 -0.000 0.000 0.280 239 G C -0.111 174.770 174.900 -0.031 0.000 1.239 239 G CA -0.703 44.380 45.100 -0.028 0.000 0.951 239 G HN 0.446 nan 8.290 nan 0.000 0.583 240 R N 0.447 120.910 120.500 -0.063 0.000 2.539 240 R HA 0.466 4.806 4.340 -0.000 0.000 0.275 240 R C 0.703 176.960 176.300 -0.071 0.000 1.077 240 R CA -0.087 55.969 56.100 -0.073 0.000 1.097 240 R CB 0.243 30.479 30.300 -0.107 0.000 1.018 240 R HN 0.105 nan 8.270 nan 0.000 0.483 241 T N 3.887 118.396 114.554 -0.076 0.000 2.908 241 T HA -0.030 4.320 4.350 -0.000 0.000 0.301 241 T C 0.185 174.845 174.700 -0.066 0.000 1.019 241 T CA 0.599 62.638 62.100 -0.102 0.000 1.152 241 T CB -0.284 68.461 68.868 -0.204 0.000 0.966 241 T HN 0.765 nan 8.240 nan 0.000 0.540 242 H N -0.151 118.902 119.070 -0.028 0.000 3.010 242 H HA -0.239 4.316 4.556 -0.000 0.000 0.272 242 H C 1.728 176.941 175.328 -0.191 0.000 1.151 242 H CA 0.736 56.751 56.048 -0.055 0.000 1.159 242 H CB -0.706 29.058 29.762 0.003 0.000 1.295 242 H HN 0.684 nan 8.280 nan 0.000 0.344 243 Q N 0.990 120.721 119.800 -0.116 0.000 2.084 243 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 243 Q C 2.208 178.040 176.000 -0.280 0.000 0.978 243 Q CA 1.870 57.485 55.803 -0.313 0.000 0.844 243 Q CB 0.079 28.635 28.738 -0.302 0.000 0.898 243 Q HN 0.702 nan 8.270 nan 0.000 0.426 244 I N -0.041 120.428 120.570 -0.168 0.000 2.286 244 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 244 I C 2.461 178.619 176.117 0.067 0.000 1.104 244 I CA 0.967 62.244 61.300 -0.039 0.000 1.397 244 I CB -0.235 37.662 38.000 -0.171 0.000 1.072 244 I HN 0.173 nan 8.210 nan 0.000 0.417 245 R N 0.262 120.762 120.500 -0.000 0.000 2.083 245 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 245 R C 2.258 178.517 176.300 -0.067 0.000 1.137 245 R CA 1.416 57.532 56.100 0.027 0.000 0.951 245 R CB -0.478 29.846 30.300 0.041 0.000 0.851 245 R HN 0.218 nan 8.270 nan 0.000 0.434 246 V N -0.283 119.486 119.914 -0.242 0.000 2.488 246 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 246 V C 1.910 178.068 176.094 0.107 0.000 1.046 246 V CA 1.611 63.759 62.300 -0.254 0.000 1.053 246 V CB -0.597 31.004 31.823 -0.369 0.000 0.679 246 V HN 0.401 nan 8.190 nan 0.000 0.458 247 H N 0.580 119.698 119.070 0.080 0.000 2.353 247 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 247 H C 2.554 178.078 175.328 0.327 0.000 1.090 247 H CA 1.745 57.932 56.048 0.231 0.000 1.327 247 H CB 0.061 30.011 29.762 0.313 0.000 1.383 247 H HN 0.618 nan 8.280 nan 0.000 0.508 248 T N -0.990 113.821 114.554 0.429 0.000 2.708 248 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 248 T C 1.975 176.843 174.700 0.281 0.000 1.037 248 T CA 1.453 63.786 62.100 0.390 0.000 1.146 248 T CB -0.378 68.683 68.868 0.322 0.000 0.865 248 T HN 0.409 nan 8.240 nan 0.000 0.435 249 Q N -0.242 119.689 119.800 0.218 0.000 2.030 249 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 249 Q C 2.241 178.313 176.000 0.120 0.000 0.986 249 Q CA 1.804 57.699 55.803 0.153 0.000 0.843 249 Q CB -0.530 28.305 28.738 0.162 0.000 0.904 249 Q HN 0.669 nan 8.270 nan 0.000 0.420 250 Y N 0.586 120.918 120.300 0.055 0.000 2.114 250 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 250 Y C 2.036 177.908 175.900 -0.046 0.000 1.165 250 Y CA 1.944 60.057 58.100 0.023 0.000 1.148 250 Y CB -0.588 37.915 38.460 0.073 0.000 0.972 250 Y HN 0.273 nan 8.280 nan 0.000 0.504 251 A N -0.608 122.195 122.820 -0.028 0.000 2.239 251 A HA 0.273 4.593 4.320 -0.000 0.000 0.209 251 A C 1.868 179.231 177.584 -0.369 0.000 1.171 251 A CA 1.032 52.918 52.037 -0.253 0.000 0.768 251 A CB -1.434 17.372 19.000 -0.325 0.000 0.790 251 A HN 1.085 nan 8.150 nan 0.000 0.478 252 G N -1.510 107.087 108.800 -0.338 0.000 2.141 252 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 252 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 252 G C -0.044 174.375 174.900 -0.802 0.000 0.982 252 G CA 0.268 45.050 45.100 -0.530 0.000 0.662 252 G HN 0.723 nan 8.290 nan 0.000 0.527 253 H N 0.397 119.432 119.070 -0.058 0.000 2.429 253 H HA 0.247 4.803 4.556 -0.000 0.000 0.231 253 H C -2.579 172.808 175.328 0.097 0.000 1.416 253 H CA -0.996 55.055 56.048 0.005 0.000 1.443 253 H CB 1.551 31.387 29.762 0.123 0.000 1.591 253 H HN 0.318 nan 8.280 nan 0.000 0.507 254 P HA 0.047 nan 4.420 nan 0.000 0.270 254 P C 0.718 178.182 177.300 0.273 0.000 1.223 254 P CA -0.111 63.108 63.100 0.197 0.000 0.785 254 P CB 1.612 33.420 31.700 0.180 0.000 0.923 255 I N 0.530 121.282 120.570 0.305 0.000 2.575 255 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 255 I C 1.141 177.532 176.117 0.457 0.000 1.085 255 I CA -0.651 60.863 61.300 0.357 0.000 1.403 255 I CB 0.671 38.850 38.000 0.298 0.000 1.409 255 I HN 0.365 nan 8.210 nan 0.000 0.557 256 A N 5.462 128.620 122.820 0.564 0.000 2.546 256 A HA 0.137 4.457 4.320 -0.000 0.000 0.243 256 A C 0.238 178.093 177.584 0.452 0.000 1.063 256 A CA 0.106 52.404 52.037 0.435 0.000 0.757 256 A CB -0.656 18.550 19.000 0.344 0.000 0.991 256 A HN 0.745 nan 8.150 nan 0.000 0.503 257 F N -0.272 119.725 119.950 0.078 0.000 3.074 257 F HA -0.158 4.369 4.527 -0.000 0.000 0.289 257 F C 0.436 176.286 175.800 0.083 0.000 0.863 257 F CA 1.401 59.437 58.000 0.060 0.000 1.121 257 F CB -1.264 37.758 39.000 0.038 0.000 1.169 257 F HN 0.739 nan 8.300 nan 0.000 0.570 258 D N 0.990 121.500 120.400 0.184 0.000 2.380 258 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 258 D C 1.077 177.406 176.300 0.048 0.000 1.154 258 D CA -0.063 54.026 54.000 0.148 0.000 0.859 258 D CB 0.673 41.599 40.800 0.210 0.000 1.045 258 D HN 0.152 nan 8.370 nan 0.000 0.495 259 D N 2.975 123.379 120.400 0.006 0.000 2.264 259 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 259 D C 1.617 177.843 176.300 -0.122 0.000 0.966 259 D CA 0.627 54.599 54.000 -0.047 0.000 0.864 259 D CB 0.486 41.270 40.800 -0.026 0.000 0.933 259 D HN 0.445 nan 8.370 nan 0.000 0.499 260 R N -1.131 119.221 120.500 -0.247 0.000 2.123 260 R HA 0.046 4.386 4.340 -0.000 0.000 0.209 260 R C 1.099 177.098 176.300 -0.503 0.000 1.078 260 R CA 0.505 56.307 56.100 -0.497 0.000 1.028 260 R CB 0.344 30.071 30.300 -0.955 0.000 0.939 260 R HN 0.172 nan 8.270 nan 0.000 0.463 261 Y N -1.384 118.931 120.300 0.026 0.000 2.500 261 Y HA 0.416 4.966 4.550 -0.000 0.000 0.246 261 Y C 0.910 176.847 175.900 0.063 0.000 1.146 261 Y CA -0.500 57.629 58.100 0.049 0.000 1.230 261 Y CB 1.199 39.694 38.460 0.057 0.000 1.214 261 Y HN 0.067 nan 8.280 nan 0.000 0.526 262 G N -0.181 108.703 108.800 0.141 0.000 2.531 262 G HA2 0.314 4.273 3.960 -0.000 0.000 0.281 262 G HA3 0.314 4.273 3.960 -0.000 0.000 0.281 262 G C -1.448 173.514 174.900 0.103 0.000 1.382 262 G CA -0.231 44.957 45.100 0.148 0.000 1.045 262 G HN 0.052 nan 8.290 nan 0.000 0.533 263 D N -1.449 119.023 120.400 0.121 0.000 2.542 263 D HA 0.275 4.915 4.640 -0.000 0.000 0.252 263 D C 1.290 177.614 176.300 0.040 0.000 1.222 263 D CA -0.722 53.335 54.000 0.095 0.000 0.895 263 D CB 1.249 42.134 40.800 0.142 0.000 1.207 263 D HN 0.084 nan 8.370 nan 0.000 0.558 264 R N 2.600 123.082 120.500 -0.029 0.000 2.152 264 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 264 R C 1.080 177.337 176.300 -0.071 0.000 1.117 264 R CA 0.963 57.003 56.100 -0.101 0.000 0.981 264 R CB -0.136 30.116 30.300 -0.081 0.000 0.870 264 R HN 0.524 nan 8.270 nan 0.000 0.451 265 E N -0.000 120.201 120.200 0.002 0.000 2.106 265 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 265 E C 1.483 178.135 176.600 0.088 0.000 0.984 265 E CA 0.743 57.157 56.400 0.024 0.000 0.806 265 E CB -0.319 29.399 29.700 0.030 0.000 0.750 265 E HN 0.181 nan 8.360 nan 0.000 0.458 266 F N 1.726 121.666 119.950 -0.018 0.000 2.146 266 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 266 F C 1.295 177.123 175.800 0.046 0.000 1.096 266 F CA 1.390 59.422 58.000 0.054 0.000 1.275 266 F CB -0.291 38.770 39.000 0.100 0.000 1.008 266 F HN -0.072 nan 8.300 nan 0.000 0.480 267 D N -0.036 120.177 120.400 -0.311 0.000 2.144 267 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 267 D C 2.463 178.617 176.300 -0.243 0.000 0.984 267 D CA 0.808 54.456 54.000 -0.588 0.000 0.834 267 D CB -0.430 39.729 40.800 -1.068 0.000 0.955 267 D HN 0.217 nan 8.370 nan 0.000 0.465 268 R N 0.604 121.012 120.500 -0.153 0.000 2.083 268 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 268 R C 2.163 178.441 176.300 -0.037 0.000 1.137 268 R CA 1.396 57.460 56.100 -0.061 0.000 0.951 268 R CB -0.242 30.027 30.300 -0.052 0.000 0.851 268 R HN 0.279 nan 8.270 nan 0.000 0.434 269 Q N 0.307 120.072 119.800 -0.059 0.000 2.124 269 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 269 Q C 2.204 178.199 176.000 -0.009 0.000 0.977 269 Q CA 1.336 57.049 55.803 -0.150 0.000 0.850 269 Q CB -0.026 28.540 28.738 -0.287 0.000 0.901 269 Q HN 0.362 nan 8.270 nan 0.000 0.429 270 L N -0.431 120.872 121.223 0.133 0.000 2.056 270 L HA -0.143 4.196 4.340 -0.000 0.000 0.207 270 L C 2.431 179.416 176.870 0.191 0.000 1.078 270 L CA 1.431 56.428 54.840 0.261 0.000 0.749 270 L CB -0.471 41.687 42.059 0.165 0.000 0.901 270 L HN 0.244 nan 8.230 nan 0.000 0.433 271 T N -0.702 113.949 114.554 0.163 0.000 2.737 271 T HA -0.176 4.173 4.350 -0.000 0.000 0.265 271 T C 1.698 176.445 174.700 0.078 0.000 1.038 271 T CA 1.352 63.530 62.100 0.131 0.000 1.144 271 T CB -0.177 68.777 68.868 0.144 0.000 0.866 271 T HN 0.377 nan 8.240 nan 0.000 0.434 272 E N 1.203 121.432 120.200 0.049 0.000 2.204 272 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 272 E C 2.243 178.868 176.600 0.042 0.000 0.989 272 E CA 0.705 57.120 56.400 0.024 0.000 0.824 272 E CB -0.151 29.541 29.700 -0.013 0.000 0.756 272 E HN 0.450 nan 8.360 nan 0.000 0.477 273 A N 0.544 123.418 122.820 0.090 0.000 2.209 273 A HA 0.138 4.457 4.320 -0.000 0.000 0.212 273 A C 1.764 179.411 177.584 0.104 0.000 1.158 273 A CA 0.873 52.998 52.037 0.146 0.000 0.742 273 A CB -0.484 18.731 19.000 0.358 0.000 0.790 273 A HN 0.335 nan 8.150 nan 0.000 0.472 274 G N -1.208 107.637 108.800 0.074 0.000 2.137 274 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 274 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 274 G C 0.885 175.803 174.900 0.030 0.000 1.002 274 G CA 1.288 46.415 45.100 0.044 0.000 0.702 274 G HN 1.204 nan 8.290 nan 0.000 0.515 275 T N -2.819 111.759 114.554 0.041 0.000 2.995 275 T HA 0.348 4.697 4.350 -0.000 0.000 0.269 275 T C 2.640 177.325 174.700 -0.026 0.000 1.091 275 T CA 1.800 63.906 62.100 0.010 0.000 1.128 275 T CB 0.008 68.891 68.868 0.025 0.000 0.891 275 T HN 2.213 nan 8.240 nan 0.000 0.492 276 G N 0.735 109.514 108.800 -0.035 0.000 2.199 276 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 276 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 276 G C -0.093 174.714 174.900 -0.155 0.000 0.982 276 G CA 0.066 45.122 45.100 -0.073 0.000 0.632 276 G HN 0.758 nan 8.290 nan 0.000 0.529 277 L N 1.857 122.960 121.223 -0.201 0.000 2.410 277 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 277 L C 0.981 177.377 176.870 -0.790 0.000 1.152 277 L CA 1.050 55.646 54.840 -0.407 0.000 0.855 277 L CB 0.544 42.409 42.059 -0.322 0.000 1.129 277 L HN 0.460 nan 8.230 nan 0.000 0.463 278 N N 2.693 120.969 118.700 -0.706 0.000 2.217 278 N HA 0.229 4.969 4.740 -0.000 0.000 0.239 278 N C -0.529 174.702 175.510 -0.465 0.000 1.330 278 N CA -0.767 51.858 53.050 -0.707 0.000 0.838 278 N CB 0.510 38.821 38.487 -0.292 0.000 1.287 278 N HN 0.652 nan 8.380 nan 0.000 0.498 279 R N -0.614 119.618 120.500 -0.447 0.000 2.817 279 R HA 0.462 4.802 4.340 -0.000 0.000 0.268 279 R C -1.089 175.211 176.300 -0.001 0.000 1.027 279 R CA -1.051 54.965 56.100 -0.139 0.000 0.928 279 R CB 0.641 30.866 30.300 -0.125 0.000 1.228 279 R HN -0.015 nan 8.270 nan 0.000 0.469 280 L N 1.438 122.733 121.223 0.120 0.000 2.628 280 L HA 0.124 4.464 4.340 -0.000 0.000 0.274 280 L C -0.700 176.290 176.870 0.201 0.000 1.209 280 L CA 0.397 55.362 54.840 0.209 0.000 0.930 280 L CB -0.095 42.064 42.059 0.167 0.000 1.183 280 L HN 0.616 nan 8.230 nan 0.000 0.492 281 F N 7.410 127.460 119.950 0.167 0.000 2.605 281 F HA 0.429 4.955 4.527 -0.000 0.000 0.352 281 F C -0.704 175.202 175.800 0.177 0.000 1.236 281 F CA -0.623 57.461 58.000 0.141 0.000 1.267 281 F CB 0.097 39.182 39.000 0.140 0.000 1.632 281 F HN 0.448 nan 8.300 nan 0.000 0.639 282 L N 5.025 126.490 121.223 0.404 0.000 2.470 282 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 282 L C -1.835 175.266 176.870 0.385 0.000 0.964 282 L CA -0.458 54.628 54.840 0.410 0.000 0.839 282 L CB 1.511 43.758 42.059 0.313 0.000 1.276 282 L HN 0.410 nan 8.230 nan 0.000 0.403 283 H N 4.385 123.627 119.070 0.287 0.000 2.744 283 H HA 0.628 5.184 4.556 -0.000 0.000 0.339 283 H C -0.972 174.367 175.328 0.017 0.000 1.004 283 H CA -0.518 55.610 56.048 0.134 0.000 1.257 283 H CB 2.022 31.844 29.762 0.099 0.000 1.552 283 H HN 0.883 nan 8.280 nan 0.000 0.522 284 A N 4.009 126.489 122.820 -0.566 0.000 2.545 284 A HA 0.361 4.681 4.320 -0.000 0.000 0.297 284 A C 1.077 178.184 177.584 -0.796 0.000 1.340 284 A CA 0.514 51.958 52.037 -0.988 0.000 1.016 284 A CB -0.512 17.979 19.000 -0.849 0.000 1.122 284 A HN 0.824 nan 8.150 nan 0.000 0.537 285 A N 2.403 124.932 122.820 -0.486 0.000 1.984 285 A HA 0.582 4.902 4.320 -0.000 0.000 0.214 285 A C 1.183 178.694 177.584 -0.123 0.000 1.173 285 A CA 1.244 53.160 52.037 -0.203 0.000 0.673 285 A CB 0.044 19.100 19.000 0.093 0.000 0.830 285 A HN 1.894 nan 8.150 nan 0.000 0.453 286 A N -1.026 121.708 122.820 -0.142 0.000 2.520 286 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 286 A C -1.532 176.006 177.584 -0.078 0.000 1.051 286 A CA -0.365 51.631 52.037 -0.069 0.000 0.690 286 A CB 1.176 20.162 19.000 -0.023 0.000 1.281 286 A HN 0.838 nan 8.150 nan 0.000 0.402 287 L N 1.206 122.420 121.223 -0.015 0.000 2.436 287 L HA 0.728 5.068 4.340 -0.000 0.000 0.268 287 L C -0.630 176.327 176.870 0.144 0.000 0.974 287 L CA -0.224 54.637 54.840 0.034 0.000 0.826 287 L CB 1.887 43.948 42.059 0.002 0.000 1.291 287 L HN 0.735 nan 8.230 nan 0.000 0.406 288 K N 5.066 125.541 120.400 0.125 0.000 2.323 288 K HA 0.754 5.074 4.320 -0.000 0.000 0.259 288 K C -1.652 175.047 176.600 0.164 0.000 0.947 288 K CA -0.482 55.852 56.287 0.079 0.000 0.819 288 K CB 1.100 33.597 32.500 -0.005 0.000 1.109 288 K HN 0.565 nan 8.250 nan 0.000 0.429 289 F N -1.153 118.769 119.950 -0.047 0.000 2.741 289 F HA 0.431 4.958 4.527 -0.000 0.000 0.313 289 F C -1.232 174.550 175.800 -0.030 0.000 1.153 289 F CA -1.052 56.925 58.000 -0.039 0.000 0.931 289 F CB 1.402 40.377 39.000 -0.043 0.000 1.335 289 F HN 0.183 nan 8.300 nan 0.000 0.460 290 T N 1.322 115.894 114.554 0.030 0.000 2.767 290 T HA 0.157 4.506 4.350 -0.000 0.000 0.288 290 T C -0.680 174.046 174.700 0.044 0.000 0.963 290 T CA -0.183 61.883 62.100 -0.057 0.000 1.019 290 T CB -0.064 68.814 68.868 0.016 0.000 0.923 290 T HN 0.671 nan 8.240 nan 0.000 0.468 291 H N 6.328 125.296 119.070 -0.169 0.000 2.929 291 H HA 0.063 4.619 4.556 -0.000 0.000 0.317 291 H C -1.637 173.680 175.328 -0.019 0.000 1.031 291 H CA -1.614 54.414 56.048 -0.034 0.000 1.466 291 H CB 1.416 31.097 29.762 -0.136 0.000 1.482 291 H HN 0.344 nan 8.280 nan 0.000 0.561 292 P HA -0.033 nan 4.420 nan 0.000 0.226 292 P C 1.127 178.367 177.300 -0.099 0.000 1.153 292 P CA 1.174 64.231 63.100 -0.072 0.000 0.777 292 P CB 0.246 31.914 31.700 -0.054 0.000 0.794 293 G N -0.690 107.988 108.800 -0.204 0.000 2.559 293 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.209 293 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.209 293 G C 1.385 176.248 174.900 -0.061 0.000 1.151 293 G CA 0.563 45.454 45.100 -0.350 0.000 0.824 293 G HN 0.154 nan 8.290 nan 0.000 0.543 294 T N 0.391 114.964 114.554 0.032 0.000 3.014 294 T HA 0.288 4.638 4.350 -0.000 0.000 0.263 294 T C 1.955 176.635 174.700 -0.033 0.000 1.078 294 T CA 1.288 63.338 62.100 -0.084 0.000 1.135 294 T CB -0.105 68.610 68.868 -0.255 0.000 0.895 294 T HN 0.926 nan 8.240 nan 0.000 0.480 295 G N 1.903 110.713 108.800 0.016 0.000 2.168 295 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.263 295 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.263 295 G C -0.128 174.752 174.900 -0.033 0.000 0.977 295 G CA -0.092 45.007 45.100 -0.002 0.000 0.659 295 G HN 0.434 nan 8.290 nan 0.000 0.533 296 E N 0.247 120.411 120.200 -0.060 0.000 2.313 296 E HA 0.479 4.829 4.350 -0.000 0.000 0.276 296 E C 1.169 177.683 176.600 -0.143 0.000 1.031 296 E CA -0.471 55.868 56.400 -0.101 0.000 0.857 296 E CB 1.833 31.448 29.700 -0.140 0.000 1.040 296 E HN 0.145 nan 8.360 nan 0.000 0.408 300 I N 3.354 123.941 120.570 0.029 0.000 2.441 300 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 300 I C -0.220 175.917 176.117 0.034 0.000 0.994 300 I CA -0.569 60.761 61.300 0.051 0.000 1.144 300 I CB 1.847 39.924 38.000 0.129 0.000 1.314 300 I HN 0.658 nan 8.210 nan 0.000 0.445 301 E N 3.865 124.084 120.200 0.032 0.000 2.256 301 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 301 E C -0.959 175.669 176.600 0.046 0.000 0.877 301 E CA -0.828 55.587 56.400 0.026 0.000 0.757 301 E CB 2.572 32.291 29.700 0.031 0.000 1.183 301 E HN 0.688 nan 8.360 nan 0.000 0.418 302 A N 4.087 126.936 122.820 0.047 0.000 2.290 302 A HA 0.601 4.921 4.320 -0.000 0.000 0.310 302 A C -2.145 175.572 177.584 0.222 0.000 1.202 302 A CA -1.357 50.740 52.037 0.101 0.000 0.837 302 A CB 0.178 19.185 19.000 0.013 0.000 1.139 302 A HN 0.374 nan 8.150 nan 0.000 0.509 306 E N 0.156 120.292 120.200 -0.107 0.000 2.204 306 E HA 0.030 4.379 4.350 -0.000 0.000 0.194 306 E C 1.974 178.509 176.600 -0.109 0.000 0.989 306 E CA 1.432 57.778 56.400 -0.090 0.000 0.824 306 E CB -0.532 29.129 29.700 -0.064 0.000 0.756 306 E HN 0.637 nan 8.360 nan 0.000 0.477 307 G N 1.384 110.100 108.800 -0.140 0.000 2.446 307 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 307 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 307 G C 1.532 176.312 174.900 -0.199 0.000 1.168 307 G CA 0.510 45.511 45.100 -0.165 0.000 0.771 307 G HN 0.151 nan 8.290 nan 0.000 0.551 308 L N 0.788 121.832 121.223 -0.299 0.000 2.017 308 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 308 L C 2.821 179.637 176.870 -0.089 0.000 1.073 308 L CA 1.578 56.167 54.840 -0.419 0.000 0.745 308 L CB -0.850 40.833 42.059 -0.627 0.000 0.894 308 L HN 0.243 nan 8.230 nan 0.000 0.432 309 K N -1.244 119.104 120.400 -0.088 0.000 2.026 309 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 309 K C 2.250 178.844 176.600 -0.010 0.000 1.048 309 K CA 0.770 57.045 56.287 -0.020 0.000 0.929 309 K CB -0.195 32.284 32.500 -0.035 0.000 0.713 309 K HN -0.009 nan 8.250 nan 0.000 0.439 310 R N 1.657 122.135 120.500 -0.036 0.000 2.105 310 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 310 R C 2.268 178.554 176.300 -0.024 0.000 1.135 310 R CA 1.149 57.230 56.100 -0.032 0.000 0.967 310 R CB -1.310 28.964 30.300 -0.044 0.000 0.861 310 R HN 0.366 nan 8.270 nan 0.000 0.442 311 C N -0.044 119.254 119.300 -0.004 0.000 2.413 311 C HA -0.040 4.420 4.460 -0.000 0.000 0.276 311 C C 2.680 177.659 174.990 -0.019 0.000 1.236 311 C CA 0.751 59.788 59.018 0.030 0.000 1.735 311 C CB -1.109 26.729 27.740 0.163 0.000 2.031 311 C HN 0.537 nan 8.230 nan 0.000 0.474 312 L N 0.426 121.668 121.223 0.033 0.000 2.046 312 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 312 L C 3.025 179.808 176.870 -0.145 0.000 1.077 312 L CA 1.397 56.182 54.840 -0.090 0.000 0.747 312 L CB -0.934 41.164 42.059 0.066 0.000 0.896 312 L HN 0.418 nan 8.230 nan 0.000 0.432 313 Q N 0.479 120.243 119.800 -0.060 0.000 2.045 313 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 313 Q C 1.279 177.231 176.000 -0.081 0.000 0.991 313 Q CA 1.257 57.030 55.803 -0.051 0.000 0.851 313 Q CB -0.344 28.379 28.738 -0.024 0.000 0.911 313 Q HN 0.273 nan 8.270 nan 0.000 0.418 317 N N 0.812 119.497 118.700 -0.025 0.000 2.254 317 N HA 0.203 4.943 4.740 -0.000 0.000 0.190 317 N C 0.151 175.680 175.510 0.032 0.000 1.107 317 N CA 0.426 53.483 53.050 0.012 0.000 0.869 317 N CB 1.081 39.571 38.487 0.005 0.000 0.983 317 N HN 0.135 nan 8.380 nan 0.000 0.487 318 A N 1.040 123.874 122.820 0.024 0.000 2.366 318 A HA 0.595 4.915 4.320 -0.000 0.000 0.249 318 A C 0.508 178.163 177.584 0.118 0.000 1.084 318 A CA 0.215 52.305 52.037 0.087 0.000 0.794 318 A CB 0.646 19.708 19.000 0.104 0.000 1.034 318 A HN 0.224 nan 8.150 nan 0.000 0.491 319 R N 0.000 120.590 120.500 0.150 0.000 2.786 319 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 319 R CA 0.000 56.178 56.100 0.130 0.000 0.921 319 R CB 0.000 30.352 30.300 0.087 0.000 0.687 319 R HN 0.000 nan 8.270 nan 0.000 0.535