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_B 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 0.000 176.314 176.300 0.023 0.000 2.045 93 D CA 0.000 54.011 54.000 0.018 0.000 0.868 93 D CB 0.000 40.811 40.800 0.018 0.000 0.688 94 V N 0.071 119.996 119.914 0.019 0.000 2.407 94 V HA 0.108 4.228 4.120 -0.000 0.000 0.245 94 V C 1.652 177.764 176.094 0.030 0.000 1.041 94 V CA 0.874 63.187 62.300 0.022 0.000 1.040 94 V CB -0.297 31.534 31.823 0.013 0.000 0.671 94 V HN 0.311 nan 8.190 nan 0.000 0.455 98 E N 4.436 124.243 120.200 -0.656 0.000 2.321 98 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 98 E C -1.874 174.422 176.600 -0.506 0.000 0.902 98 E CA -0.575 55.613 56.400 -0.353 0.000 0.758 98 E CB 1.896 31.509 29.700 -0.145 0.000 1.213 98 E HN 0.686 nan 8.360 nan 0.000 0.426 99 D N 1.794 122.120 120.400 -0.124 0.000 2.989 99 D HA 0.234 4.874 4.640 -0.000 0.000 0.284 99 D C 0.127 176.489 176.300 0.103 0.000 1.212 99 D CA -0.379 53.635 54.000 0.022 0.000 1.055 99 D CB -0.012 40.911 40.800 0.204 0.000 1.351 99 D HN 0.245 nan 8.370 nan 0.000 0.611 100 D N -1.679 118.811 120.400 0.150 0.000 2.264 100 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 100 D C 1.123 177.364 176.300 -0.099 0.000 0.966 100 D CA 1.279 55.285 54.000 0.010 0.000 0.864 100 D CB -0.086 40.686 40.800 -0.046 0.000 0.933 100 D HN 0.402 nan 8.370 nan 0.000 0.499 101 H N -0.875 118.255 119.070 0.100 0.000 2.506 101 H HA 0.314 4.870 4.556 -0.000 0.000 0.289 101 H C 0.859 176.201 175.328 0.024 0.000 1.009 101 H CA 0.249 56.319 56.048 0.037 0.000 1.303 101 H CB 0.751 30.500 29.762 -0.022 0.000 1.453 101 H HN 0.125 nan 8.280 nan 0.000 0.526 102 I N -1.953 118.741 120.570 0.206 0.000 3.074 102 I HA 0.479 4.649 4.170 -0.000 0.000 0.310 102 I C -1.647 174.574 176.117 0.173 0.000 1.153 102 I CA -1.683 59.710 61.300 0.155 0.000 0.993 102 I CB 3.020 41.105 38.000 0.142 0.000 1.237 102 I HN -0.101 nan 8.210 nan 0.000 0.443 103 L N 3.930 125.225 121.223 0.121 0.000 2.386 103 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 103 L C -1.515 175.424 176.870 0.116 0.000 0.993 103 L CA -0.485 54.426 54.840 0.118 0.000 0.819 103 L CB 2.118 44.208 42.059 0.052 0.000 1.294 103 L HN 0.529 nan 8.230 nan 0.000 0.414 104 V N 5.611 125.629 119.914 0.173 0.000 2.409 104 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 104 V C -0.391 175.763 176.094 0.099 0.000 1.020 104 V CA -0.437 61.941 62.300 0.130 0.000 0.848 104 V CB 1.335 33.272 31.823 0.191 0.000 0.990 104 V HN 0.614 nan 8.190 nan 0.000 0.430 105 L N 3.510 124.765 121.223 0.054 0.000 2.322 105 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 105 L C 0.247 177.141 176.870 0.039 0.000 1.012 105 L CA -0.366 54.499 54.840 0.042 0.000 0.815 105 L CB 1.414 43.485 42.059 0.019 0.000 1.295 105 L HN 0.575 nan 8.230 nan 0.000 0.438 106 N N 1.935 120.660 118.700 0.043 0.000 2.589 106 N HA 0.098 4.838 4.740 -0.000 0.000 0.232 106 N C -0.601 174.934 175.510 0.042 0.000 1.015 106 N CA -0.314 52.765 53.050 0.048 0.000 0.931 106 N CB 0.419 38.948 38.487 0.070 0.000 1.150 106 N HN 0.466 nan 8.380 nan 0.000 0.512 107 K N 4.039 124.458 120.400 0.031 0.000 2.412 107 K HA 0.165 4.485 4.320 -0.000 0.000 0.281 107 K C -2.277 174.348 176.600 0.041 0.000 1.027 107 K CA -1.045 55.260 56.287 0.029 0.000 0.989 107 K CB 0.528 33.044 32.500 0.028 0.000 0.935 107 K HN 0.375 nan 8.250 nan 0.000 0.475 108 P HA 0.007 nan 4.420 nan 0.000 0.278 108 P C -0.721 176.591 177.300 0.021 0.000 1.238 108 P CA -0.412 62.702 63.100 0.023 0.000 0.794 108 P CB 1.380 33.085 31.700 0.009 0.000 0.955 109 S N 1.226 116.934 115.700 0.013 0.000 2.549 109 S HA 0.409 4.878 4.470 -0.000 0.000 0.283 109 S C 1.409 176.008 174.600 -0.002 0.000 1.320 109 S CA 1.141 59.346 58.200 0.008 0.000 1.058 109 S CB -1.149 62.042 63.200 -0.016 0.000 0.882 109 S HN 0.867 nan 8.310 nan 0.000 0.498 110 G N 3.364 112.167 108.800 0.005 0.000 2.254 110 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 110 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 110 G C 0.150 175.054 174.900 0.006 0.000 1.003 110 G CA 0.150 45.251 45.100 0.002 0.000 0.622 110 G HN 0.900 nan 8.290 nan 0.000 0.507 111 T N 2.057 116.616 114.554 0.008 0.000 2.756 111 T HA 0.722 5.072 4.350 -0.000 0.000 0.290 111 T C 0.586 175.288 174.700 0.004 0.000 0.985 111 T CA 0.476 62.583 62.100 0.011 0.000 0.955 111 T CB 1.587 70.464 68.868 0.014 0.000 0.930 111 T HN 1.282 nan 8.240 nan 0.000 0.451 112 A N 2.444 125.261 122.820 -0.005 0.000 2.448 112 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 112 A C 1.787 179.343 177.584 -0.046 0.000 1.080 112 A CA -0.269 51.743 52.037 -0.041 0.000 0.779 112 A CB 0.050 19.012 19.000 -0.062 0.000 1.026 112 A HN 0.987 nan 8.150 nan 0.000 0.499 113 V N -0.693 119.157 119.914 -0.106 0.000 2.871 113 V HA 0.154 4.274 4.120 -0.000 0.000 0.256 113 V C 0.839 176.937 176.094 0.006 0.000 1.082 113 V CA 1.715 63.980 62.300 -0.059 0.000 1.105 113 V CB -1.753 30.038 31.823 -0.054 0.000 0.713 113 V HN 1.051 nan 8.190 nan 0.000 0.473 114 H N -1.974 117.116 119.070 0.032 0.000 2.948 114 H HA 0.579 5.135 4.556 0.000 0.000 0.315 114 H C 0.108 175.465 175.328 0.048 0.000 1.360 114 H CA -0.565 55.510 56.048 0.045 0.000 1.125 114 H CB 1.291 31.069 29.762 0.026 0.000 1.844 114 H HN 0.234 nan 8.280 nan 0.000 0.529 115 G N -0.563 108.431 108.800 0.323 0.000 2.594 115 G HA2 0.389 4.349 3.960 -0.000 0.000 0.243 115 G HA3 0.389 4.349 3.960 -0.000 0.000 0.243 115 G C 0.466 175.476 174.900 0.184 0.000 1.229 115 G CA 0.131 45.322 45.100 0.152 0.000 0.843 115 G HN 0.773 nan 8.290 nan 0.000 0.578 116 G N -0.614 108.208 108.800 0.036 0.000 2.666 116 G HA2 0.357 4.317 3.960 -0.000 0.000 0.207 116 G HA3 0.357 4.317 3.960 -0.000 0.000 0.207 116 G C 1.491 176.403 174.900 0.021 0.000 1.481 116 G CA 0.742 45.862 45.100 0.034 0.000 1.071 116 G HN 1.069 nan 8.290 nan 0.000 0.572 117 S N -1.299 114.401 115.700 -0.001 0.000 2.478 117 S HA 0.300 4.770 4.470 -0.000 0.000 0.222 117 S C 1.282 175.857 174.600 -0.042 0.000 1.008 117 S CA 0.582 58.775 58.200 -0.012 0.000 0.928 117 S CB 0.046 63.243 63.200 -0.005 0.000 0.781 117 S HN 0.819 nan 8.310 nan 0.000 0.518 118 G N 1.131 109.896 108.800 -0.059 0.000 2.736 118 G HA2 0.585 4.545 3.960 -0.000 0.000 0.229 118 G HA3 0.585 4.545 3.960 -0.000 0.000 0.229 118 G C -0.487 174.329 174.900 -0.139 0.000 1.380 118 G CA -1.138 43.915 45.100 -0.078 0.000 1.040 118 G HN 0.336 nan 8.290 nan 0.000 0.568 119 L N 2.146 123.286 121.223 -0.138 0.000 2.391 119 L HA 0.314 4.654 4.340 -0.000 0.000 0.249 119 L C 0.207 176.920 176.870 -0.263 0.000 1.308 119 L CA -0.170 54.547 54.840 -0.204 0.000 1.209 119 L CB -1.036 40.952 42.059 -0.120 0.000 1.401 119 L HN 0.428 nan 8.230 nan 0.000 0.416 120 S N -0.152 115.313 115.700 -0.391 0.000 2.556 120 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 120 S C -0.882 173.394 174.600 -0.539 0.000 1.135 120 S CA -0.801 57.198 58.200 -0.335 0.000 0.858 120 S CB 1.816 64.940 63.200 -0.126 0.000 1.114 120 S HN 0.138 nan 8.310 nan 0.000 0.468 121 F N 0.064 120.026 119.950 0.020 0.000 2.598 121 F HA 0.867 5.394 4.527 -0.000 0.000 0.327 121 F C 1.027 176.839 175.800 0.020 0.000 1.057 121 F CA -0.535 57.480 58.000 0.025 0.000 0.957 121 F CB 2.279 41.288 39.000 0.014 0.000 1.278 121 F HN 1.007 nan 8.300 nan 0.000 0.484 122 G N 0.062 109.011 108.800 0.247 0.000 3.257 122 G HA2 0.426 4.386 3.960 -0.000 0.000 0.205 122 G HA3 0.426 4.386 3.960 -0.000 0.000 0.205 122 G C 0.426 175.383 174.900 0.095 0.000 1.234 122 G CA -0.514 44.662 45.100 0.126 0.000 0.918 122 G HN 0.421 nan 8.290 nan 0.000 0.602 123 V N 0.108 120.053 119.914 0.053 0.000 2.252 123 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 123 V C 2.718 178.825 176.094 0.021 0.000 1.056 123 V CA 2.128 64.445 62.300 0.027 0.000 1.022 123 V CB -0.581 31.249 31.823 0.012 0.000 0.641 123 V HN 0.508 nan 8.190 nan 0.000 0.445 124 I N 0.166 120.758 120.570 0.036 0.000 2.315 124 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 124 I C 2.261 178.373 176.117 -0.007 0.000 1.117 124 I CA 1.598 62.904 61.300 0.008 0.000 1.404 124 I CB -0.290 37.716 38.000 0.011 0.000 1.071 124 I HN 0.340 nan 8.210 nan 0.000 0.419 125 E N 0.135 120.349 120.200 0.024 0.000 2.106 125 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 125 E C 2.257 178.790 176.600 -0.112 0.000 0.984 125 E CA 1.136 57.508 56.400 -0.046 0.000 0.806 125 E CB -0.832 28.864 29.700 -0.006 0.000 0.750 125 E HN 0.554 nan 8.360 nan 0.000 0.458 126 G N 1.097 109.859 108.800 -0.063 0.000 2.421 126 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 126 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 126 G C 1.539 176.401 174.900 -0.063 0.000 1.171 126 G CA 0.549 45.606 45.100 -0.072 0.000 0.775 126 G HN 0.152 nan 8.290 nan 0.000 0.543 127 L N -0.167 121.030 121.223 -0.043 0.000 2.021 127 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 127 L C 3.279 180.118 176.870 -0.053 0.000 1.074 127 L CA 1.674 56.490 54.840 -0.040 0.000 0.760 127 L CB -0.277 41.763 42.059 -0.032 0.000 0.889 127 L HN 0.246 nan 8.230 nan 0.000 0.433 128 R N -0.820 119.641 120.500 -0.066 0.000 2.081 128 R HA -0.131 4.208 4.340 -0.000 0.000 0.235 128 R C 2.269 178.520 176.300 -0.081 0.000 1.131 128 R CA 1.284 57.340 56.100 -0.074 0.000 0.960 128 R CB -0.408 29.841 30.300 -0.086 0.000 0.856 128 R HN 0.389 nan 8.270 nan 0.000 0.436 129 A N 0.791 123.548 122.820 -0.106 0.000 2.015 129 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 129 A C 1.979 179.519 177.584 -0.075 0.000 1.163 129 A CA 1.048 53.020 52.037 -0.107 0.000 0.646 129 A CB -0.288 18.621 19.000 -0.151 0.000 0.806 129 A HN 0.189 nan 8.150 nan 0.000 0.448 130 L N -1.443 119.743 121.223 -0.062 0.000 2.446 130 L HA 0.101 4.441 4.340 -0.000 0.000 0.219 130 L C 0.873 177.720 176.870 -0.038 0.000 1.116 130 L CA 0.227 55.040 54.840 -0.045 0.000 0.844 130 L CB -0.007 42.030 42.059 -0.038 0.000 0.970 130 L HN 0.168 nan 8.230 nan 0.000 0.457 131 R N 0.888 121.363 120.500 -0.041 0.000 2.835 131 R HA 0.305 4.645 4.340 -0.000 0.000 0.290 131 R C -2.510 173.769 176.300 -0.036 0.000 1.410 131 R CA -1.434 54.646 56.100 -0.033 0.000 1.590 131 R CB 0.434 30.717 30.300 -0.029 0.000 1.288 131 R HN 0.016 nan 8.270 nan 0.000 0.637 132 P HA 0.116 nan 4.420 nan 0.000 0.274 132 P C -0.152 177.132 177.300 -0.027 0.000 1.237 132 P CA -0.016 63.061 63.100 -0.038 0.000 0.793 132 P CB 0.831 32.507 31.700 -0.040 0.000 0.977 133 E N -1.871 118.316 120.200 -0.023 0.000 3.253 133 E HA -0.243 4.107 4.350 -0.000 0.000 0.284 133 E C 0.018 176.613 176.600 -0.007 0.000 0.958 133 E CA 0.508 56.900 56.400 -0.013 0.000 0.917 133 E CB -1.429 28.264 29.700 -0.012 0.000 1.466 133 E HN 0.669 nan 8.360 nan 0.000 0.455 134 A N 0.559 123.374 122.820 -0.009 0.000 2.488 134 A HA 0.197 4.517 4.320 -0.000 0.000 0.249 134 A C 1.185 178.778 177.584 0.016 0.000 1.083 134 A CA -0.062 51.978 52.037 0.005 0.000 0.768 134 A CB 0.547 19.548 19.000 0.001 0.000 1.017 134 A HN 0.152 nan 8.150 nan 0.000 0.496 135 R N 0.844 121.371 120.500 0.044 0.000 2.119 135 R HA 0.063 4.403 4.340 -0.000 0.000 0.222 135 R C -0.582 175.787 176.300 0.114 0.000 1.088 135 R CA 0.906 57.045 56.100 0.065 0.000 0.984 135 R CB -0.197 30.148 30.300 0.074 0.000 0.884 135 R HN 0.679 nan 8.270 nan 0.000 0.447 136 F N 0.468 120.398 119.950 -0.033 0.000 2.536 136 F HA 0.452 4.979 4.527 -0.000 0.000 0.322 136 F C -1.238 174.539 175.800 -0.038 0.000 1.144 136 F CA -0.739 57.239 58.000 -0.035 0.000 0.924 136 F CB 1.211 40.187 39.000 -0.040 0.000 1.181 136 F HN -0.259 nan 8.300 nan 0.000 0.438 137 L N 6.483 127.492 121.223 -0.357 0.000 2.611 137 L HA 0.404 4.744 4.340 -0.000 0.000 0.263 137 L C -1.445 175.201 176.870 -0.374 0.000 0.969 137 L CA -0.392 54.320 54.840 -0.213 0.000 0.894 137 L CB 1.676 43.665 42.059 -0.117 0.000 1.229 137 L HN 0.503 nan 8.230 nan 0.000 0.416 138 E N 4.079 124.077 120.200 -0.338 0.000 2.256 138 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 138 E C -0.772 175.749 176.600 -0.132 0.000 0.877 138 E CA -0.808 55.415 56.400 -0.294 0.000 0.757 138 E CB 3.234 32.672 29.700 -0.437 0.000 1.183 138 E HN 0.433 nan 8.360 nan 0.000 0.418 139 L N 1.927 123.089 121.223 -0.100 0.000 2.490 139 L HA 0.007 4.347 4.340 -0.000 0.000 0.274 139 L C 1.639 178.456 176.870 -0.087 0.000 1.201 139 L CA -0.119 54.659 54.840 -0.104 0.000 0.869 139 L CB 0.227 42.251 42.059 -0.058 0.000 1.123 139 L HN 0.391 nan 8.230 nan 0.000 0.484 140 V N 1.628 121.441 119.914 -0.168 0.000 2.649 140 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 140 V C 0.521 176.692 176.094 0.128 0.000 1.054 140 V CA 1.476 63.738 62.300 -0.063 0.000 1.073 140 V CB -0.854 30.931 31.823 -0.063 0.000 0.699 140 V HN 1.085 nan 8.190 nan 0.000 0.463 141 H N -1.042 118.078 119.070 0.084 0.000 3.870 141 H HA 0.742 5.298 4.556 -0.000 0.000 0.354 141 H C -0.257 175.117 175.328 0.076 0.000 1.614 141 H CA -1.314 54.786 56.048 0.088 0.000 1.119 141 H CB 0.715 30.512 29.762 0.059 0.000 1.548 141 H HN 0.138 nan 8.280 nan 0.000 0.751 142 R N 0.121 120.810 120.500 0.315 0.000 2.799 142 R HA 0.711 5.051 4.340 -0.000 0.000 0.270 142 R C -1.940 174.517 176.300 0.262 0.000 1.010 142 R CA -1.134 55.077 56.100 0.184 0.000 0.916 142 R CB 1.540 31.908 30.300 0.114 0.000 1.228 142 R HN 0.343 nan 8.270 nan 0.000 0.469 143 L N 1.477 122.796 121.223 0.161 0.000 2.381 143 L HA 0.398 4.738 4.340 -0.000 0.000 0.268 143 L C -0.793 176.139 176.870 0.103 0.000 0.997 143 L CA -0.621 54.316 54.840 0.161 0.000 0.818 143 L CB 1.924 44.075 42.059 0.152 0.000 1.310 143 L HN 0.731 nan 8.230 nan 0.000 0.416 144 D N 1.601 122.072 120.400 0.118 0.000 2.390 144 D HA -0.021 4.619 4.640 -0.000 0.000 0.236 144 D C 1.051 177.387 176.300 0.061 0.000 1.189 144 D CA -0.144 53.915 54.000 0.098 0.000 0.887 144 D CB 0.945 41.820 40.800 0.125 0.000 1.198 144 D HN 0.455 nan 8.370 nan 0.000 0.444 145 R N 0.517 121.040 120.500 0.037 0.000 2.105 145 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 145 R C 0.370 176.688 176.300 0.029 0.000 1.135 145 R CA 1.462 57.572 56.100 0.018 0.000 0.967 145 R CB 0.136 30.440 30.300 0.007 0.000 0.861 145 R HN 0.358 nan 8.270 nan 0.000 0.442 146 D N -0.107 120.317 120.400 0.040 0.000 2.349 146 D HA -0.022 4.618 4.640 -0.000 0.000 0.214 146 D C 0.387 176.724 176.300 0.062 0.000 1.063 146 D CA 0.476 54.501 54.000 0.042 0.000 0.847 146 D CB 0.470 41.296 40.800 0.044 0.000 0.933 146 D HN 0.254 nan 8.370 nan 0.000 0.513 147 T N -0.120 114.484 114.554 0.084 0.000 2.909 147 T HA 0.420 4.770 4.350 -0.000 0.000 0.289 147 T C 0.396 175.159 174.700 0.105 0.000 1.005 147 T CA -0.478 61.694 62.100 0.120 0.000 1.084 147 T CB 1.452 70.423 68.868 0.172 0.000 0.975 147 T HN 0.005 nan 8.240 nan 0.000 0.509 148 S N 1.998 117.774 115.700 0.127 0.000 2.715 148 S HA 0.977 5.447 4.470 -0.000 0.000 0.307 148 S C 0.577 175.171 174.600 -0.011 0.000 1.119 148 S CA -0.199 58.072 58.200 0.118 0.000 0.937 148 S CB 1.138 64.463 63.200 0.207 0.000 1.150 148 S HN 2.052 nan 8.310 nan 0.000 0.521 149 G N -0.613 108.153 108.800 -0.058 0.000 2.428 149 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.202 149 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.202 149 G C -0.772 174.040 174.900 -0.148 0.000 1.247 149 G CA -0.523 44.388 45.100 -0.315 0.000 1.020 149 G HN 1.575 nan 8.290 nan 0.000 0.529 150 V N 0.809 120.605 119.914 -0.196 0.000 2.475 150 V HA 0.385 4.505 4.120 -0.000 0.000 0.292 150 V C 0.504 176.609 176.094 0.019 0.000 1.003 150 V CA 0.975 63.229 62.300 -0.076 0.000 1.120 150 V CB 0.588 32.353 31.823 -0.097 0.000 0.937 150 V HN 1.051 nan 8.190 nan 0.000 0.476 151 L N 7.000 128.255 121.223 0.053 0.000 2.409 151 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 151 L C -0.730 176.129 176.870 -0.019 0.000 0.980 151 L CA -0.029 54.855 54.840 0.073 0.000 0.826 151 L CB 1.683 43.743 42.059 0.003 0.000 1.268 151 L HN 0.510 nan 8.230 nan 0.000 0.407 152 L N 5.394 126.566 121.223 -0.086 0.000 2.307 152 L HA 0.716 5.056 4.340 -0.000 0.000 0.282 152 L C -0.873 175.881 176.870 -0.193 0.000 1.051 152 L CA -0.758 54.006 54.840 -0.127 0.000 0.804 152 L CB 1.884 43.871 42.059 -0.120 0.000 1.197 152 L HN 0.394 nan 8.230 nan 0.000 0.431 153 V N 2.540 122.395 119.914 -0.099 0.000 2.588 153 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 153 V C -0.037 176.046 176.094 -0.018 0.000 1.042 153 V CA -0.721 61.536 62.300 -0.072 0.000 0.877 153 V CB 1.834 33.631 31.823 -0.043 0.000 0.996 153 V HN 0.833 nan 8.190 nan 0.000 0.425 154 A N 3.524 126.354 122.820 0.016 0.000 2.309 154 A HA 0.634 4.954 4.320 -0.000 0.000 0.298 154 A C 0.568 178.290 177.584 0.230 0.000 1.165 154 A CA -0.434 51.669 52.037 0.109 0.000 0.821 154 A CB 0.643 19.737 19.000 0.156 0.000 1.102 154 A HN 0.913 nan 8.150 nan 0.000 0.500 155 K N 0.542 121.051 120.400 0.182 0.000 2.358 155 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 155 K C -0.226 176.449 176.600 0.125 0.000 1.025 155 K CA 0.629 57.036 56.287 0.201 0.000 1.104 155 K CB 0.365 32.907 32.500 0.071 0.000 0.855 155 K HN 0.589 nan 8.250 nan 0.000 0.531 156 K N 0.062 120.390 120.400 -0.120 0.000 2.464 156 K HA 0.306 4.626 4.320 -0.000 0.000 0.253 156 K C 0.055 176.034 176.600 -1.035 0.000 0.933 156 K CA -0.663 55.290 56.287 -0.557 0.000 0.801 156 K CB 2.214 34.522 32.500 -0.321 0.000 1.271 156 K HN -0.182 nan 8.250 nan 0.000 0.430 157 R N 0.713 120.315 120.500 -1.497 0.000 2.103 157 R HA -0.192 4.147 4.340 -0.000 0.000 0.242 157 R C 1.815 177.908 176.300 -0.344 0.000 1.142 157 R CA 2.622 58.195 56.100 -0.879 0.000 0.960 157 R CB -0.180 29.808 30.300 -0.520 0.000 0.858 157 R HN 0.782 nan 8.270 nan 0.000 0.439 158 S N -0.231 115.309 115.700 -0.266 0.000 2.382 158 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 158 S C 2.102 176.660 174.600 -0.070 0.000 1.027 158 S CA 1.039 59.171 58.200 -0.114 0.000 0.991 158 S CB -0.192 62.972 63.200 -0.060 0.000 0.823 158 S HN 0.430 nan 8.310 nan 0.000 0.469 159 A N 1.813 124.585 122.820 -0.080 0.000 1.897 159 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 159 A C 2.191 179.730 177.584 -0.076 0.000 1.181 159 A CA 1.262 53.278 52.037 -0.034 0.000 0.620 159 A CB -0.869 18.134 19.000 0.006 0.000 0.821 159 A HN 0.469 nan 8.150 nan 0.000 0.443 160 L N 0.499 121.663 121.223 -0.098 0.000 2.012 160 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 160 L C 2.533 179.254 176.870 -0.249 0.000 1.073 160 L CA 2.659 57.390 54.840 -0.182 0.000 0.748 160 L CB -0.599 41.443 42.059 -0.027 0.000 0.891 160 L HN 0.540 nan 8.230 nan 0.000 0.431 161 R N -1.212 119.231 120.500 -0.095 0.000 2.092 161 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 161 R C 2.399 178.719 176.300 0.033 0.000 1.119 161 R CA 1.548 57.653 56.100 0.010 0.000 0.970 161 R CB -0.531 29.785 30.300 0.026 0.000 0.864 161 R HN 0.514 nan 8.270 nan 0.000 0.440 162 S N 0.458 116.160 115.700 0.003 0.000 2.368 162 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 162 S C 2.023 176.647 174.600 0.041 0.000 1.029 162 S CA 0.902 59.118 58.200 0.027 0.000 0.988 162 S CB -0.159 63.053 63.200 0.020 0.000 0.838 162 S HN 0.419 nan 8.310 nan 0.000 0.462 163 L N 0.264 121.490 121.223 0.004 0.000 2.093 163 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 163 L C 2.563 179.491 176.870 0.097 0.000 1.085 163 L CA 1.580 56.426 54.840 0.011 0.000 0.755 163 L CB -0.804 41.211 42.059 -0.073 0.000 0.904 163 L HN 0.464 nan 8.230 nan 0.000 0.435 164 H N -0.422 118.669 119.070 0.035 0.000 2.319 164 H HA -0.262 4.294 4.556 -0.000 0.000 0.299 164 H C 2.318 177.665 175.328 0.032 0.000 1.092 164 H CA 1.576 57.647 56.048 0.038 0.000 1.302 164 H CB 0.214 30.001 29.762 0.041 0.000 1.373 164 H HN 0.393 nan 8.280 nan 0.000 0.497 165 E N 1.171 121.470 120.200 0.165 0.000 2.051 165 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 165 E C 2.109 178.754 176.600 0.075 0.000 0.991 165 E CA 1.469 57.925 56.400 0.094 0.000 0.799 165 E CB -0.051 29.692 29.700 0.071 0.000 0.748 165 E HN 0.527 nan 8.360 nan 0.000 0.449 166 Q N 0.321 120.168 119.800 0.078 0.000 2.077 166 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 166 Q C 2.507 178.543 176.000 0.060 0.000 0.989 166 Q CA 1.940 57.785 55.803 0.070 0.000 0.853 166 Q CB -0.307 28.483 28.738 0.087 0.000 0.907 166 Q HN 0.374 nan 8.270 nan 0.000 0.418 167 L N 0.374 121.637 121.223 0.068 0.000 2.042 167 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 167 L C 2.757 179.647 176.870 0.034 0.000 1.076 167 L CA 1.232 56.102 54.840 0.049 0.000 0.749 167 L CB -0.342 41.759 42.059 0.070 0.000 0.893 167 L HN 0.206 nan 8.230 nan 0.000 0.432 168 R N 0.704 121.227 120.500 0.038 0.000 2.092 168 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 168 R C 1.770 178.081 176.300 0.019 0.000 1.119 168 R CA 1.751 57.863 56.100 0.020 0.000 0.970 168 R CB -0.142 30.170 30.300 0.019 0.000 0.864 168 R HN 0.583 nan 8.270 nan 0.000 0.440 169 E N 1.272 121.488 120.200 0.026 0.000 2.476 169 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 169 E C -0.586 176.026 176.600 0.020 0.000 1.064 169 E CA -0.075 56.338 56.400 0.022 0.000 0.866 169 E CB -0.054 29.661 29.700 0.026 0.000 0.952 169 E HN 0.167 nan 8.360 nan 0.000 0.492 170 K N 0.454 120.866 120.400 0.020 0.000 3.311 170 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 170 K C 0.402 177.015 176.600 0.021 0.000 0.927 170 K CA 0.473 56.770 56.287 0.017 0.000 0.706 170 K CB -2.022 30.485 32.500 0.011 0.000 1.418 170 K HN 0.401 nan 8.250 nan 0.000 0.459 174 K N 3.038 123.428 120.400 -0.017 0.000 2.274 174 K HA 0.547 4.867 4.320 -0.000 0.000 0.262 174 K C -1.128 175.443 176.600 -0.049 0.000 0.961 174 K CA -0.945 55.295 56.287 -0.079 0.000 0.833 174 K CB 1.755 34.197 32.500 -0.097 0.000 1.102 174 K HN 0.344 nan 8.250 nan 0.000 0.436 175 D N 2.203 122.520 120.400 -0.138 0.000 2.192 175 D HA 0.286 4.926 4.640 -0.000 0.000 0.246 175 D C -0.808 175.380 176.300 -0.186 0.000 1.042 175 D CA -0.206 53.755 54.000 -0.065 0.000 0.847 175 D CB 1.127 41.902 40.800 -0.043 0.000 1.186 175 D HN 0.363 nan 8.370 nan 0.000 0.461 176 Y N 0.359 120.640 120.300 -0.031 0.000 2.485 176 Y HA 0.457 5.006 4.550 -0.000 0.000 0.345 176 Y C 0.042 175.974 175.900 0.053 0.000 0.998 176 Y CA -0.859 57.244 58.100 0.005 0.000 1.059 176 Y CB 1.807 40.267 38.460 0.000 0.000 1.234 176 Y HN 0.073 nan 8.280 nan 0.000 0.461 177 L N 2.847 124.239 121.223 0.281 0.000 2.322 177 L HA 0.900 5.240 4.340 -0.000 0.000 0.281 177 L C -0.537 176.538 176.870 0.343 0.000 1.014 177 L CA -0.840 54.161 54.840 0.268 0.000 0.815 177 L CB 1.562 43.793 42.059 0.287 0.000 1.247 177 L HN 0.746 nan 8.230 nan 0.000 0.421 178 A N 3.999 126.946 122.820 0.211 0.000 2.515 178 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 178 A C -1.365 176.188 177.584 -0.051 0.000 1.059 178 A CA -0.495 51.665 52.037 0.204 0.000 0.698 178 A CB 1.831 20.939 19.000 0.181 0.000 1.289 178 A HN 0.660 nan 8.150 nan 0.000 0.404 179 L N 3.160 124.239 121.223 -0.240 0.000 2.257 179 L HA 0.582 4.922 4.340 -0.000 0.000 0.290 179 L C -0.430 176.488 176.870 0.080 0.000 1.044 179 L CA -0.614 54.033 54.840 -0.321 0.000 0.810 179 L CB 1.160 42.770 42.059 -0.748 0.000 1.193 179 L HN 0.715 nan 8.230 nan 0.000 0.425 180 V N 2.501 122.481 119.914 0.111 0.000 2.715 180 V HA 0.554 4.674 4.120 -0.000 0.000 0.310 180 V C -0.024 176.099 176.094 0.049 0.000 1.054 180 V CA -1.186 61.221 62.300 0.178 0.000 0.928 180 V CB 1.679 33.586 31.823 0.141 0.000 1.007 180 V HN 0.873 nan 8.190 nan 0.000 0.437 181 R N 2.301 122.603 120.500 -0.329 0.000 2.489 181 R HA 0.519 4.859 4.340 -0.000 0.000 0.287 181 R C 0.806 176.927 176.300 -0.298 0.000 1.053 181 R CA 1.215 56.599 56.100 -1.192 0.000 1.036 181 R CB -0.108 29.403 30.300 -1.314 0.000 0.966 181 R HN 2.109 nan 8.270 nan 0.000 0.432 182 G N 2.432 111.097 108.800 -0.226 0.000 2.525 182 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 182 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 182 G C -1.072 173.867 174.900 0.065 0.000 1.238 182 G CA -0.001 45.120 45.100 0.036 0.000 0.926 182 G HN 0.629 nan 8.290 nan 0.000 0.574 183 Q N -0.074 119.778 119.800 0.086 0.000 2.394 183 Q HA 0.404 4.744 4.340 -0.000 0.000 0.259 183 Q C -0.453 175.380 176.000 -0.278 0.000 1.021 183 Q CA -0.598 55.188 55.803 -0.028 0.000 0.805 183 Q CB 0.630 29.379 28.738 0.019 0.000 1.226 183 Q HN 0.576 nan 8.270 nan 0.000 0.476 184 W N 5.370 126.340 121.300 -0.549 0.000 2.419 184 W HA 0.166 4.826 4.660 -0.000 0.000 0.312 184 W C -0.660 175.608 176.519 -0.417 0.000 1.323 184 W CA -0.299 56.593 57.345 -0.755 0.000 1.293 184 W CB 0.536 29.666 29.460 -0.550 0.000 1.324 184 W HN 0.604 nan 8.180 nan 0.000 0.512 185 Q N 3.332 122.721 119.800 -0.685 0.000 2.330 185 Q HA -0.044 4.296 4.340 -0.000 0.000 0.279 185 Q C 1.310 177.127 176.000 -0.305 0.000 1.024 185 Q CA 0.141 55.687 55.803 -0.428 0.000 0.900 185 Q CB 0.954 29.369 28.738 -0.538 0.000 1.221 185 Q HN 0.401 nan 8.270 nan 0.000 0.396 186 S N 1.216 116.851 115.700 -0.108 0.000 2.400 186 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 186 S C 1.408 176.016 174.600 0.013 0.000 1.025 186 S CA 1.412 59.616 58.200 0.006 0.000 0.993 186 S CB -0.217 63.006 63.200 0.039 0.000 0.808 186 S HN 0.855 nan 8.310 nan 0.000 0.478 187 H N -0.566 118.502 119.070 -0.004 0.000 2.547 187 H HA 0.228 4.784 4.556 -0.000 0.000 0.266 187 H C -0.149 175.188 175.328 0.014 0.000 0.988 187 H CA 0.222 56.273 56.048 0.004 0.000 1.147 187 H CB -0.292 29.458 29.762 -0.020 0.000 1.365 187 H HN 0.142 nan 8.280 nan 0.000 0.589 188 V N 3.576 123.319 119.914 -0.284 0.000 2.288 188 V HA 0.086 4.206 4.120 -0.000 0.000 0.266 188 V C 0.549 176.771 176.094 0.213 0.000 1.048 188 V CA -0.543 61.695 62.300 -0.104 0.000 0.842 188 V CB 1.203 32.788 31.823 -0.397 0.000 1.064 188 V HN 0.315 nan 8.190 nan 0.000 0.472 189 K N 2.177 122.708 120.400 0.219 0.000 2.374 189 K HA 0.230 4.550 4.320 -0.000 0.000 0.196 189 K C 0.583 177.370 176.600 0.312 0.000 1.023 189 K CA 0.274 56.723 56.287 0.269 0.000 1.103 189 K CB 0.780 33.378 32.500 0.162 0.000 0.848 189 K HN 0.676 nan 8.250 nan 0.000 0.528 190 S N -0.773 115.128 115.700 0.334 0.000 2.543 190 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 190 S C -1.253 173.509 174.600 0.271 0.000 1.149 190 S CA -0.792 57.583 58.200 0.291 0.000 0.866 190 S CB 1.965 65.247 63.200 0.137 0.000 1.111 190 S HN -0.155 nan 8.310 nan 0.000 0.457 191 V N 3.334 123.382 119.914 0.223 0.000 2.482 191 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 191 V C -0.047 175.887 176.094 -0.266 0.000 1.026 191 V CA -0.458 61.855 62.300 0.021 0.000 0.856 191 V CB 1.604 33.488 31.823 0.102 0.000 1.001 191 V HN 0.993 nan 8.190 nan 0.000 0.424 192 Q N 2.674 122.398 119.800 -0.126 0.000 2.188 192 Q HA 0.391 4.731 4.340 -0.000 0.000 0.212 192 Q C 0.739 176.728 176.000 -0.019 0.000 0.846 192 Q CA -0.181 55.589 55.803 -0.057 0.000 0.989 192 Q CB 1.543 30.286 28.738 0.009 0.000 1.114 192 Q HN 0.818 nan 8.270 nan 0.000 0.488 193 A N 3.296 126.069 122.820 -0.079 0.000 2.445 193 A HA 0.360 4.680 4.320 -0.000 0.000 0.242 193 A C -2.245 175.376 177.584 0.060 0.000 1.075 193 A CA -0.726 51.246 52.037 -0.108 0.000 0.777 193 A CB -0.068 18.582 19.000 -0.584 0.000 1.013 193 A HN -0.010 nan 8.150 nan 0.000 0.493 194 P HA 0.674 nan 4.420 nan 0.000 0.296 194 P C -1.144 176.103 177.300 -0.089 0.000 1.310 194 P CA -0.422 62.652 63.100 -0.044 0.000 0.900 194 P CB 1.278 32.958 31.700 -0.034 0.000 1.111 195 L N 1.750 122.919 121.223 -0.090 0.000 2.327 195 L HA 0.764 5.104 4.340 -0.000 0.000 0.258 195 L C -0.650 176.180 176.870 -0.067 0.000 1.024 195 L CA -1.195 53.586 54.840 -0.098 0.000 0.825 195 L CB 1.957 43.926 42.059 -0.149 0.000 1.386 195 L HN 0.231 nan 8.230 nan 0.000 0.417 196 L N 1.783 122.976 121.223 -0.051 0.000 2.434 196 L HA 0.617 4.957 4.340 -0.000 0.000 0.260 196 L C -1.676 175.178 176.870 -0.027 0.000 0.983 196 L CA -0.352 54.467 54.840 -0.035 0.000 0.820 196 L CB 2.207 44.254 42.059 -0.020 0.000 1.361 196 L HN 0.843 nan 8.230 nan 0.000 0.410 197 K N 3.440 123.821 120.400 -0.031 0.000 2.324 197 K HA 0.617 4.937 4.320 -0.000 0.000 0.253 197 K C -1.368 175.221 176.600 -0.017 0.000 0.932 197 K CA -0.444 55.823 56.287 -0.034 0.000 0.799 197 K CB 1.998 34.453 32.500 -0.075 0.000 1.154 197 K HN 0.912 nan 8.250 nan 0.000 0.425 198 N N 2.322 121.020 118.700 -0.002 0.000 2.629 198 N HA 0.526 5.266 4.740 -0.000 0.000 0.279 198 N C -1.535 173.979 175.510 0.007 0.000 1.344 198 N CA -0.836 52.217 53.050 0.004 0.000 0.789 198 N CB 1.476 39.971 38.487 0.014 0.000 1.508 198 N HN 0.306 nan 8.380 nan 0.000 0.516 199 I N 1.152 121.726 120.570 0.008 0.000 2.545 199 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 199 I C -0.729 175.395 176.117 0.012 0.000 1.040 199 I CA -0.384 60.922 61.300 0.010 0.000 1.068 199 I CB 1.612 39.616 38.000 0.006 0.000 1.251 199 I HN 0.257 nan 8.210 nan 0.000 0.424 200 L N 3.789 125.020 121.223 0.014 0.000 2.376 200 L HA 0.452 4.792 4.340 -0.000 0.000 0.267 200 L C 1.378 178.252 176.870 0.008 0.000 1.035 200 L CA -0.755 54.092 54.840 0.012 0.000 0.800 200 L CB 0.779 42.846 42.059 0.013 0.000 1.290 200 L HN 0.596 nan 8.230 nan 0.000 0.462 201 Q N 0.426 120.229 119.800 0.005 0.000 2.197 201 Q HA -0.185 4.155 4.340 -0.000 0.000 0.207 201 Q C 1.611 177.611 176.000 0.000 0.000 0.984 201 Q CA 2.245 58.050 55.803 0.002 0.000 0.869 201 Q CB 0.106 28.845 28.738 0.001 0.000 0.906 201 Q HN 0.765 nan 8.270 nan 0.000 0.426 202 S N -2.409 113.292 115.700 0.001 0.000 2.575 202 S HA 0.361 4.831 4.470 -0.000 0.000 0.215 202 S C 1.289 175.890 174.600 0.002 0.000 0.966 202 S CA 0.146 58.345 58.200 -0.001 0.000 0.911 202 S CB 0.897 64.096 63.200 -0.002 0.000 0.780 202 S HN 0.625 nan 8.310 nan 0.000 0.514 203 G N 1.562 110.365 108.800 0.006 0.000 2.308 203 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.221 203 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.221 203 G C -0.049 174.862 174.900 0.019 0.000 1.032 203 G CA -0.192 44.915 45.100 0.012 0.000 0.623 203 G HN 0.504 nan 8.290 nan 0.000 0.506 204 E N 0.996 121.207 120.200 0.019 0.000 2.458 204 E HA 0.382 4.732 4.350 -0.000 0.000 0.264 204 E C 0.457 177.082 176.600 0.041 0.000 1.097 204 E CA 0.408 56.827 56.400 0.031 0.000 0.973 204 E CB 0.478 30.194 29.700 0.026 0.000 0.963 204 E HN 0.457 nan 8.360 nan 0.000 0.451 205 R N 0.279 120.821 120.500 0.070 0.000 2.832 205 R HA 0.696 5.036 4.340 -0.000 0.000 0.271 205 R C -0.618 175.770 176.300 0.147 0.000 0.996 205 R CA -0.712 55.425 56.100 0.061 0.000 0.977 205 R CB 1.357 31.649 30.300 -0.012 0.000 1.168 205 R HN 0.464 nan 8.270 nan 0.000 0.482 206 I N 0.372 121.011 120.570 0.114 0.000 2.775 206 I HA 0.480 4.650 4.170 -0.000 0.000 0.295 206 I C -1.691 174.547 176.117 0.202 0.000 1.287 206 I CA -0.569 60.870 61.300 0.232 0.000 1.029 206 I CB 2.347 40.432 38.000 0.142 0.000 1.282 206 I HN 0.310 nan 8.210 nan 0.000 0.426 207 V N 6.539 126.666 119.914 0.356 0.000 2.760 207 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 207 V C -0.700 175.463 176.094 0.115 0.000 1.077 207 V CA -0.694 61.699 62.300 0.154 0.000 0.910 207 V CB 2.157 34.011 31.823 0.051 0.000 1.008 207 V HN 0.713 nan 8.190 nan 0.000 0.424 208 R N 2.092 122.617 120.500 0.043 0.000 2.837 208 R HA 0.767 5.107 4.340 -0.000 0.000 0.271 208 R C -1.317 174.972 176.300 -0.018 0.000 0.993 208 R CA -0.853 55.269 56.100 0.038 0.000 0.931 208 R CB 2.246 32.587 30.300 0.068 0.000 1.206 208 R HN 0.452 nan 8.270 nan 0.000 0.474 209 V N 2.109 122.012 119.914 -0.018 0.000 2.488 209 V HA 0.370 4.490 4.120 -0.000 0.000 0.277 209 V C -0.154 175.918 176.094 -0.036 0.000 1.046 209 V CA 0.127 62.377 62.300 -0.082 0.000 0.986 209 V CB 0.700 32.408 31.823 -0.192 0.000 0.989 209 V HN 0.939 nan 8.190 nan 0.000 0.475 210 S N 3.372 119.043 115.700 -0.049 0.000 2.705 210 S HA 0.430 4.900 4.470 -0.000 0.000 0.280 210 S C 0.035 174.620 174.600 -0.025 0.000 1.174 210 S CA -0.837 57.351 58.200 -0.020 0.000 0.823 210 S CB 2.110 65.305 63.200 -0.009 0.000 1.162 210 S HN 0.571 nan 8.310 nan 0.000 0.487 211 Q N -0.374 119.420 119.800 -0.010 0.000 2.282 211 Q HA 0.166 4.506 4.340 -0.000 0.000 0.206 211 Q C 0.266 176.261 176.000 -0.008 0.000 0.878 211 Q CA 0.191 55.989 55.803 -0.008 0.000 0.944 211 Q CB 0.241 28.979 28.738 0.000 0.000 1.100 211 Q HN 0.522 nan 8.270 nan 0.000 0.509 212 E N -0.259 119.936 120.200 -0.008 0.000 2.489 212 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 212 E C 0.449 177.041 176.600 -0.014 0.000 1.057 212 E CA 0.140 56.535 56.400 -0.008 0.000 0.866 212 E CB 0.733 30.431 29.700 -0.003 0.000 0.916 212 E HN 0.237 nan 8.360 nan 0.000 0.500 213 G N 0.551 109.338 108.800 -0.021 0.000 2.685 213 G HA2 0.433 4.393 3.960 -0.000 0.000 0.298 213 G HA3 0.433 4.393 3.960 -0.000 0.000 0.298 213 G C -0.750 174.133 174.900 -0.028 0.000 1.277 213 G CA -0.813 44.270 45.100 -0.028 0.000 0.986 213 G HN -0.107 nan 8.290 nan 0.000 0.487 214 K N 1.241 121.622 120.400 -0.031 0.000 2.326 214 K HA 0.277 4.597 4.320 -0.000 0.000 0.275 214 K C -2.389 174.199 176.600 -0.021 0.000 1.018 214 K CA -1.256 55.016 56.287 -0.025 0.000 0.962 214 K CB 0.895 33.379 32.500 -0.027 0.000 0.953 214 K HN 0.217 nan 8.250 nan 0.000 0.475 215 P HA -0.003 nan 4.420 nan 0.000 0.270 215 P C -1.066 176.245 177.300 0.020 0.000 1.242 215 P CA -0.026 63.078 63.100 0.007 0.000 0.768 215 P CB 0.659 32.364 31.700 0.009 0.000 0.820 216 S N 2.334 118.064 115.700 0.050 0.000 2.513 216 S HA 0.497 4.967 4.470 -0.000 0.000 0.299 216 S C -0.511 174.230 174.600 0.234 0.000 1.087 216 S CA -0.805 57.446 58.200 0.085 0.000 1.012 216 S CB 2.294 65.484 63.200 -0.017 0.000 1.044 216 S HN 0.519 nan 8.310 nan 0.000 0.485 217 E N 1.269 121.580 120.200 0.184 0.000 2.222 217 E HA 0.539 4.889 4.350 -0.000 0.000 0.267 217 E C -1.408 175.274 176.600 0.137 0.000 0.884 217 E CA -0.544 55.949 56.400 0.155 0.000 0.764 217 E CB 1.408 31.143 29.700 0.058 0.000 1.169 217 E HN 0.561 nan 8.360 nan 0.000 0.413 218 T N 3.818 118.431 114.554 0.098 0.000 2.841 218 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 218 T C -0.369 174.142 174.700 -0.315 0.000 1.000 218 T CA -0.733 61.291 62.100 -0.127 0.000 0.977 218 T CB 1.183 69.975 68.868 -0.125 0.000 0.979 218 T HN 0.365 nan 8.240 nan 0.000 0.446 219 R N 1.418 121.689 120.500 -0.382 0.000 2.536 219 R HA 0.707 5.047 4.340 -0.000 0.000 0.279 219 R C -1.200 174.781 176.300 -0.532 0.000 1.001 219 R CA -0.622 55.323 56.100 -0.258 0.000 1.027 219 R CB 1.069 31.311 30.300 -0.098 0.000 1.096 219 R HN 0.472 nan 8.270 nan 0.000 0.502 220 F N 0.513 120.466 119.950 0.004 0.000 2.569 220 F HA 0.383 4.910 4.527 0.000 0.000 0.312 220 F C -0.056 175.704 175.800 -0.068 0.000 1.109 220 F CA -0.798 57.141 58.000 -0.102 0.000 0.919 220 F CB 2.013 40.900 39.000 -0.188 0.000 1.211 220 F HN 0.188 nan 8.300 nan 0.000 0.446 221 K N 2.410 122.846 120.400 0.059 0.000 2.345 221 K HA 0.698 5.018 4.320 -0.000 0.000 0.255 221 K C -1.478 175.097 176.600 -0.041 0.000 0.934 221 K CA -0.664 55.640 56.287 0.029 0.000 0.801 221 K CB 1.954 34.464 32.500 0.016 0.000 1.137 221 K HN 0.504 nan 8.250 nan 0.000 0.424 222 V N 4.813 124.710 119.914 -0.028 0.000 2.470 222 V HA 0.024 4.144 4.120 -0.000 0.000 0.276 222 V C 0.872 176.926 176.094 -0.066 0.000 1.040 222 V CA 0.220 62.479 62.300 -0.068 0.000 1.008 222 V CB 1.163 32.979 31.823 -0.012 0.000 0.990 222 V HN 0.889 nan 8.190 nan 0.000 0.477 223 E N 3.152 123.297 120.200 -0.092 0.000 2.201 223 E HA 0.204 4.554 4.350 -0.000 0.000 0.193 223 E C 0.339 176.869 176.600 -0.115 0.000 0.957 223 E CA 0.419 56.776 56.400 -0.072 0.000 0.858 223 E CB 0.869 30.546 29.700 -0.040 0.000 0.816 223 E HN 0.766 nan 8.360 nan 0.000 0.475 224 E N 0.151 120.223 120.200 -0.213 0.000 2.347 224 E HA 0.271 4.621 4.350 -0.000 0.000 0.285 224 E C -1.015 175.199 176.600 -0.644 0.000 0.925 224 E CA -0.332 55.837 56.400 -0.385 0.000 0.779 224 E CB 2.154 31.620 29.700 -0.390 0.000 1.233 224 E HN -0.135 nan 8.360 nan 0.000 0.414 225 R N 2.441 122.600 120.500 -0.568 0.000 2.368 225 R HA 0.480 4.820 4.340 -0.000 0.000 0.302 225 R C -0.992 174.945 176.300 -0.605 0.000 1.002 225 R CA -0.424 55.389 56.100 -0.480 0.000 0.929 225 R CB 0.862 31.038 30.300 -0.207 0.000 1.073 225 R HN 0.386 nan 8.270 nan 0.000 0.464 226 Y N -0.872 119.387 120.300 -0.068 0.000 2.662 226 Y HA 0.352 4.902 4.550 -0.000 0.000 0.335 226 Y C 1.054 176.923 175.900 -0.053 0.000 1.066 226 Y CA -0.909 57.139 58.100 -0.088 0.000 1.116 226 Y CB 1.026 39.374 38.460 -0.188 0.000 1.308 226 Y HN 0.639 nan 8.280 nan 0.000 0.502 227 A N 0.592 123.518 122.820 0.176 0.000 1.969 227 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 227 A C 0.938 178.702 177.584 0.299 0.000 1.169 227 A CA 1.960 54.132 52.037 0.225 0.000 0.635 227 A CB -0.924 18.261 19.000 0.308 0.000 0.810 227 A HN 0.771 nan 8.150 nan 0.000 0.445 228 F N -4.337 115.710 119.950 0.161 0.000 2.859 228 F HA 0.774 5.301 4.527 0.000 0.000 0.324 228 F C -0.112 175.799 175.800 0.185 0.000 1.158 228 F CA -0.438 57.650 58.000 0.147 0.000 1.147 228 F CB -0.148 38.946 39.000 0.157 0.000 1.137 228 F HN 0.251 nan 8.300 nan 0.000 0.516 229 A N 0.029 122.814 122.820 -0.059 0.000 2.610 229 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 229 A C -0.999 176.639 177.584 0.089 0.000 1.086 229 A CA -0.643 51.405 52.037 0.019 0.000 0.677 229 A CB 1.226 20.218 19.000 -0.014 0.000 1.278 229 A HN 0.148 nan 8.150 nan 0.000 0.414 230 T N 1.224 115.822 114.554 0.072 0.000 2.916 230 T HA 0.514 4.864 4.350 -0.000 0.000 0.298 230 T C -0.991 173.689 174.700 -0.033 0.000 1.031 230 T CA -0.407 61.675 62.100 -0.031 0.000 0.993 230 T CB 1.353 70.189 68.868 -0.054 0.000 1.045 230 T HN 0.610 nan 8.240 nan 0.000 0.454 231 L N 3.671 124.843 121.223 -0.085 0.000 2.265 231 L HA 0.636 4.976 4.340 -0.000 0.000 0.288 231 L C -1.021 175.773 176.870 -0.126 0.000 1.058 231 L CA -0.469 54.324 54.840 -0.078 0.000 0.809 231 L CB 0.724 42.779 42.059 -0.006 0.000 1.179 231 L HN 0.441 nan 8.230 nan 0.000 0.429 232 V N 5.638 125.468 119.914 -0.139 0.000 2.604 232 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 232 V C 0.098 176.153 176.094 -0.064 0.000 1.043 232 V CA -0.821 61.362 62.300 -0.195 0.000 0.888 232 V CB 2.103 33.642 31.823 -0.472 0.000 0.995 232 V HN 0.697 nan 8.190 nan 0.000 0.429 233 R N 2.840 123.315 120.500 -0.041 0.000 2.234 233 R HA 0.509 4.849 4.340 -0.000 0.000 0.324 233 R C -1.291 174.992 176.300 -0.028 0.000 1.054 233 R CA -0.193 55.909 56.100 0.003 0.000 0.912 233 R CB 0.534 30.835 30.300 0.002 0.000 1.030 233 R HN 0.792 nan 8.270 nan 0.000 0.455 234 C N 2.553 121.842 119.300 -0.019 0.000 2.369 234 C HA 0.462 4.922 4.460 -0.000 0.000 0.322 234 C C -0.409 174.532 174.990 -0.082 0.000 1.258 234 C CA -0.576 58.332 59.018 -0.183 0.000 1.487 234 C CB 1.495 29.173 27.740 -0.104 0.000 2.165 234 C HN 0.745 nan 8.230 nan 0.000 0.483 235 S N 4.081 119.653 115.700 -0.213 0.000 2.664 235 S HA 0.401 4.871 4.470 -0.000 0.000 0.262 235 S C -2.803 171.716 174.600 -0.135 0.000 1.229 235 S CA -0.573 57.580 58.200 -0.078 0.000 1.151 235 S CB 1.034 64.191 63.200 -0.072 0.000 1.054 235 S HN 0.610 nan 8.310 nan 0.000 0.483 236 P HA 0.201 nan 4.420 nan 0.000 0.279 236 P C 0.876 178.155 177.300 -0.036 0.000 1.318 236 P CA -0.235 62.811 63.100 -0.089 0.000 0.819 236 P CB 0.913 32.543 31.700 -0.116 0.000 0.927 237 V N 2.923 122.818 119.914 -0.033 0.000 2.237 237 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 237 V C 1.504 177.594 176.094 -0.006 0.000 1.046 237 V CA 2.493 64.786 62.300 -0.013 0.000 1.007 237 V CB -1.177 30.642 31.823 -0.006 0.000 0.638 237 V HN 0.551 nan 8.190 nan 0.000 0.445 238 T N -0.850 113.701 114.554 -0.004 0.000 2.813 238 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 238 T C 0.517 175.202 174.700 -0.025 0.000 1.036 238 T CA 0.066 62.160 62.100 -0.011 0.000 1.044 238 T CB 1.357 70.221 68.868 -0.006 0.000 0.993 238 T HN 0.422 nan 8.240 nan 0.000 0.535 239 G N 0.945 109.729 108.800 -0.027 0.000 4.804 239 G HA2 0.429 4.389 3.960 -0.000 0.000 0.310 239 G HA3 0.429 4.389 3.960 -0.000 0.000 0.310 239 G C 0.027 174.903 174.900 -0.040 0.000 1.389 239 G CA -0.782 44.300 45.100 -0.029 0.000 1.106 239 G HN 0.525 nan 8.290 nan 0.000 0.595 240 R N 0.223 120.683 120.500 -0.065 0.000 2.528 240 R HA 0.527 4.867 4.340 -0.000 0.000 0.271 240 R C 0.557 176.809 176.300 -0.080 0.000 1.056 240 R CA -0.267 55.787 56.100 -0.077 0.000 1.117 240 R CB 0.435 30.675 30.300 -0.101 0.000 1.085 240 R HN 0.153 nan 8.270 nan 0.000 0.530 241 T N 2.159 116.659 114.554 -0.090 0.000 2.940 241 T HA 0.006 4.356 4.350 -0.000 0.000 0.309 241 T C 0.182 174.847 174.700 -0.058 0.000 1.056 241 T CA 0.092 62.128 62.100 -0.106 0.000 1.137 241 T CB -0.093 68.632 68.868 -0.238 0.000 0.976 241 T HN 0.769 nan 8.240 nan 0.000 0.547 242 H N -0.803 118.236 119.070 -0.052 0.000 2.884 242 H HA -0.257 4.299 4.556 0.000 0.000 0.289 242 H C 1.757 176.965 175.328 -0.199 0.000 1.142 242 H CA 0.702 56.703 56.048 -0.078 0.000 1.158 242 H CB -0.734 29.015 29.762 -0.021 0.000 1.325 242 H HN 0.764 nan 8.280 nan 0.000 0.366 243 Q N 1.458 121.199 119.800 -0.098 0.000 2.050 243 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 243 Q C 2.427 178.317 176.000 -0.183 0.000 0.980 243 Q CA 2.128 57.786 55.803 -0.242 0.000 0.840 243 Q CB 0.065 28.662 28.738 -0.236 0.000 0.898 243 Q HN 0.790 nan 8.270 nan 0.000 0.424 244 I N -1.422 119.075 120.570 -0.122 0.000 2.202 244 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 244 I C 2.266 178.433 176.117 0.084 0.000 1.091 244 I CA 1.334 62.624 61.300 -0.016 0.000 1.368 244 I CB -0.772 37.130 38.000 -0.163 0.000 1.058 244 I HN 0.113 nan 8.210 nan 0.000 0.410 245 R N 1.324 121.828 120.500 0.008 0.000 2.083 245 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 245 R C 2.497 178.769 176.300 -0.047 0.000 1.137 245 R CA 1.693 57.812 56.100 0.032 0.000 0.951 245 R CB -0.652 29.671 30.300 0.037 0.000 0.851 245 R HN 0.274 nan 8.270 nan 0.000 0.434 246 V N -0.010 119.765 119.914 -0.233 0.000 2.358 246 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 246 V C 1.944 178.097 176.094 0.099 0.000 1.047 246 V CA 1.800 63.961 62.300 -0.232 0.000 1.035 246 V CB -0.598 31.009 31.823 -0.360 0.000 0.658 246 V HN 0.411 nan 8.190 nan 0.000 0.452 247 H N 0.238 119.371 119.070 0.106 0.000 2.357 247 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 247 H C 2.540 178.083 175.328 0.359 0.000 1.082 247 H CA 1.670 57.873 56.048 0.258 0.000 1.342 247 H CB 0.089 30.051 29.762 0.334 0.000 1.389 247 H HN 0.626 nan 8.280 nan 0.000 0.511 248 T N -1.170 113.670 114.554 0.475 0.000 2.777 248 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 248 T C 1.959 176.847 174.700 0.312 0.000 1.040 248 T CA 1.416 63.772 62.100 0.426 0.000 1.141 248 T CB -0.264 68.802 68.868 0.330 0.000 0.868 248 T HN 0.404 nan 8.240 nan 0.000 0.444 249 Q N -0.369 119.573 119.800 0.236 0.000 2.050 249 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 249 Q C 2.246 178.331 176.000 0.142 0.000 0.980 249 Q CA 1.511 57.414 55.803 0.168 0.000 0.840 249 Q CB -0.483 28.352 28.738 0.161 0.000 0.898 249 Q HN 0.681 nan 8.270 nan 0.000 0.424 250 Y N 0.692 121.036 120.300 0.074 0.000 2.207 250 Y HA -0.178 4.373 4.550 0.000 0.000 0.287 250 Y C 2.011 177.907 175.900 -0.007 0.000 1.156 250 Y CA 1.747 59.876 58.100 0.049 0.000 1.182 250 Y CB -0.446 38.078 38.460 0.105 0.000 0.979 250 Y HN 0.264 nan 8.280 nan 0.000 0.521 251 A N -0.330 122.521 122.820 0.051 0.000 2.239 251 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 251 A C 1.897 179.283 177.584 -0.330 0.000 1.171 251 A CA 0.950 52.887 52.037 -0.166 0.000 0.768 251 A CB -1.570 17.326 19.000 -0.173 0.000 0.790 251 A HN 1.002 nan 8.150 nan 0.000 0.478 252 G N -1.055 107.566 108.800 -0.297 0.000 2.153 252 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 252 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 252 G C -0.014 174.515 174.900 -0.618 0.000 0.994 252 G CA 0.440 45.281 45.100 -0.431 0.000 0.698 252 G HN 0.780 nan 8.290 nan 0.000 0.521 253 H N 0.165 119.197 119.070 -0.063 0.000 2.448 253 H HA 0.264 4.820 4.556 -0.000 0.000 0.237 253 H C -2.551 172.827 175.328 0.083 0.000 1.391 253 H CA -1.217 54.828 56.048 -0.005 0.000 1.477 253 H CB 1.576 31.411 29.762 0.121 0.000 1.520 253 H HN 0.290 nan 8.280 nan 0.000 0.502 254 P HA 0.109 nan 4.420 nan 0.000 0.274 254 P C 0.702 178.161 177.300 0.265 0.000 1.256 254 P CA -0.316 62.901 63.100 0.194 0.000 0.795 254 P CB 1.619 33.422 31.700 0.172 0.000 1.038 255 I N 0.106 120.853 120.570 0.294 0.000 2.428 255 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 255 I C 0.927 177.292 176.117 0.414 0.000 1.019 255 I CA -0.897 60.602 61.300 0.331 0.000 1.351 255 I CB 0.983 39.147 38.000 0.272 0.000 1.412 255 I HN 0.353 nan 8.210 nan 0.000 0.513 256 A N 5.610 128.717 122.820 0.479 0.000 2.561 256 A HA 0.102 4.422 4.320 -0.000 0.000 0.251 256 A C 0.256 178.092 177.584 0.420 0.000 1.062 256 A CA 0.247 52.496 52.037 0.353 0.000 0.761 256 A CB -0.778 18.370 19.000 0.248 0.000 0.986 256 A HN 0.760 nan 8.150 nan 0.000 0.510 257 F N -0.175 119.817 119.950 0.070 0.000 3.043 257 F HA -0.159 4.368 4.527 -0.000 0.000 0.290 257 F C 0.434 176.278 175.800 0.073 0.000 0.844 257 F CA 1.337 59.369 58.000 0.054 0.000 1.184 257 F CB -1.224 37.796 39.000 0.034 0.000 1.246 257 F HN 0.736 nan 8.300 nan 0.000 0.536 258 D N 0.937 121.455 120.400 0.198 0.000 2.339 258 D HA 0.107 4.747 4.640 -0.000 0.000 0.241 258 D C 1.122 177.452 176.300 0.050 0.000 1.183 258 D CA 0.014 54.098 54.000 0.139 0.000 0.859 258 D CB 0.806 41.725 40.800 0.198 0.000 1.067 258 D HN 0.127 nan 8.370 nan 0.000 0.484 259 D N 3.514 123.912 120.400 -0.005 0.000 2.097 259 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 259 D C 1.785 178.007 176.300 -0.131 0.000 0.989 259 D CA 1.060 55.026 54.000 -0.057 0.000 0.827 259 D CB 0.241 41.010 40.800 -0.053 0.000 0.966 259 D HN 0.505 nan 8.370 nan 0.000 0.456 260 R N -0.797 119.523 120.500 -0.301 0.000 2.090 260 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 260 R C 1.659 177.652 176.300 -0.511 0.000 1.110 260 R CA 0.861 56.639 56.100 -0.536 0.000 0.973 260 R CB -0.078 29.625 30.300 -0.997 0.000 0.869 260 R HN 0.362 nan 8.270 nan 0.000 0.440 261 Y N -0.743 119.575 120.300 0.031 0.000 2.426 261 Y HA 0.334 4.884 4.550 -0.000 0.000 0.249 261 Y C 1.375 177.317 175.900 0.069 0.000 1.103 261 Y CA -0.630 57.502 58.100 0.053 0.000 1.256 261 Y CB 0.752 39.245 38.460 0.054 0.000 1.208 261 Y HN 0.024 nan 8.280 nan 0.000 0.519 262 G N -0.109 108.788 108.800 0.162 0.000 2.537 262 G HA2 0.261 4.221 3.960 -0.000 0.000 0.297 262 G HA3 0.261 4.221 3.960 -0.000 0.000 0.297 262 G C -1.462 173.506 174.900 0.114 0.000 1.310 262 G CA -0.244 44.954 45.100 0.163 0.000 1.027 262 G HN 0.031 nan 8.290 nan 0.000 0.505 263 D N -1.302 119.185 120.400 0.145 0.000 2.461 263 D HA 0.308 4.948 4.640 -0.000 0.000 0.240 263 D C 1.398 177.742 176.300 0.073 0.000 1.094 263 D CA -0.759 53.312 54.000 0.119 0.000 0.868 263 D CB 1.372 42.266 40.800 0.156 0.000 1.062 263 D HN 0.091 nan 8.370 nan 0.000 0.530 264 R N 2.213 122.706 120.500 -0.012 0.000 2.154 264 R HA -0.167 4.173 4.340 -0.000 0.000 0.248 264 R C 1.214 177.474 176.300 -0.066 0.000 1.155 264 R CA 1.545 57.593 56.100 -0.087 0.000 0.979 264 R CB -0.057 30.203 30.300 -0.066 0.000 0.869 264 R HN 0.535 nan 8.270 nan 0.000 0.452 265 E N -1.381 118.824 120.200 0.009 0.000 2.106 265 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 265 E C 1.512 178.171 176.600 0.098 0.000 0.984 265 E CA 1.077 57.495 56.400 0.031 0.000 0.806 265 E CB -0.300 29.424 29.700 0.040 0.000 0.750 265 E HN 0.250 nan 8.360 nan 0.000 0.458 266 F N 2.204 122.142 119.950 -0.020 0.000 2.113 266 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 266 F C 1.324 177.143 175.800 0.031 0.000 1.103 266 F CA 1.480 59.509 58.000 0.048 0.000 1.248 266 F CB -0.453 38.594 39.000 0.080 0.000 0.999 266 F HN -0.099 nan 8.300 nan 0.000 0.475 267 D N 0.380 120.587 120.400 -0.322 0.000 2.116 267 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 267 D C 2.443 178.568 176.300 -0.291 0.000 0.998 267 D CA 1.644 55.268 54.000 -0.626 0.000 0.836 267 D CB -0.630 39.554 40.800 -1.025 0.000 0.951 267 D HN 0.304 nan 8.370 nan 0.000 0.449 268 R N 0.657 121.055 120.500 -0.171 0.000 2.096 268 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 268 R C 2.211 178.493 176.300 -0.030 0.000 1.139 268 R CA 1.878 57.937 56.100 -0.069 0.000 0.952 268 R CB -0.252 30.018 30.300 -0.050 0.000 0.854 268 R HN 0.233 nan 8.270 nan 0.000 0.436 269 Q N 0.311 120.092 119.800 -0.032 0.000 2.124 269 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 269 Q C 2.251 178.274 176.000 0.037 0.000 0.977 269 Q CA 1.619 57.382 55.803 -0.066 0.000 0.850 269 Q CB -0.047 28.627 28.738 -0.106 0.000 0.901 269 Q HN 0.456 nan 8.270 nan 0.000 0.429 270 L N -0.435 120.871 121.223 0.138 0.000 2.046 270 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 270 L C 2.459 179.436 176.870 0.179 0.000 1.077 270 L CA 1.497 56.481 54.840 0.240 0.000 0.747 270 L CB -0.562 41.573 42.059 0.127 0.000 0.896 270 L HN 0.255 nan 8.230 nan 0.000 0.432 271 T N -0.749 113.896 114.554 0.152 0.000 2.746 271 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 271 T C 1.750 176.494 174.700 0.073 0.000 1.039 271 T CA 1.429 63.604 62.100 0.125 0.000 1.142 271 T CB -0.153 68.797 68.868 0.135 0.000 0.866 271 T HN 0.392 nan 8.240 nan 0.000 0.444 272 E N 0.994 121.221 120.200 0.046 0.000 2.072 272 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 272 E C 2.429 179.047 176.600 0.030 0.000 0.985 272 E CA 0.851 57.261 56.400 0.017 0.000 0.801 272 E CB -0.190 29.497 29.700 -0.022 0.000 0.750 272 E HN 0.446 nan 8.360 nan 0.000 0.452 273 A N 0.516 123.374 122.820 0.063 0.000 2.225 273 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 273 A C 1.731 179.372 177.584 0.095 0.000 1.164 273 A CA 1.126 53.232 52.037 0.116 0.000 0.710 273 A CB -0.665 18.515 19.000 0.300 0.000 0.780 273 A HN 0.380 nan 8.150 nan 0.000 0.473 274 G N -1.569 107.274 108.800 0.072 0.000 2.137 274 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 274 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 274 G C 0.856 175.778 174.900 0.036 0.000 1.002 274 G CA 1.244 46.372 45.100 0.046 0.000 0.702 274 G HN 1.282 nan 8.290 nan 0.000 0.515 275 T N -2.677 111.905 114.554 0.046 0.000 3.023 275 T HA 0.348 4.698 4.350 -0.000 0.000 0.266 275 T C 2.628 177.322 174.700 -0.010 0.000 1.093 275 T CA 1.646 63.755 62.100 0.016 0.000 1.129 275 T CB -0.050 68.831 68.868 0.022 0.000 0.899 275 T HN 2.187 nan 8.240 nan 0.000 0.491 276 G N 0.982 109.777 108.800 -0.009 0.000 2.175 276 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.265 276 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.265 276 G C -0.004 174.828 174.900 -0.113 0.000 0.979 276 G CA 0.230 45.304 45.100 -0.043 0.000 0.663 276 G HN 0.799 nan 8.290 nan 0.000 0.533 277 L N 1.404 122.544 121.223 -0.137 0.000 2.525 277 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 277 L C 0.782 177.282 176.870 -0.618 0.000 1.218 277 L CA 1.115 55.768 54.840 -0.313 0.000 0.878 277 L CB 0.222 42.130 42.059 -0.251 0.000 1.127 277 L HN 0.531 nan 8.230 nan 0.000 0.492 278 N N 3.774 122.109 118.700 -0.609 0.000 2.636 278 N HA 0.403 5.143 4.740 -0.000 0.000 0.287 278 N C -1.055 174.163 175.510 -0.486 0.000 1.817 278 N CA -0.920 51.708 53.050 -0.704 0.000 0.842 278 N CB 0.455 38.761 38.487 -0.302 0.000 1.353 278 N HN 0.723 nan 8.380 nan 0.000 0.500 279 R N -0.679 119.491 120.500 -0.550 0.000 2.687 279 R HA 0.298 4.638 4.340 -0.000 0.000 0.265 279 R C -1.432 174.831 176.300 -0.062 0.000 1.048 279 R CA -1.085 54.895 56.100 -0.200 0.000 0.884 279 R CB 0.436 30.637 30.300 -0.164 0.000 1.258 279 R HN 0.034 nan 8.270 nan 0.000 0.469 280 L N 1.897 123.180 121.223 0.100 0.000 2.706 280 L HA 0.027 4.367 4.340 -0.000 0.000 0.282 280 L C -0.651 176.326 176.870 0.178 0.000 1.219 280 L CA 0.733 55.687 54.840 0.190 0.000 0.935 280 L CB -0.168 41.980 42.059 0.148 0.000 1.204 280 L HN 0.627 nan 8.230 nan 0.000 0.491 281 F N 7.251 127.276 119.950 0.125 0.000 2.605 281 F HA 0.418 4.945 4.527 -0.000 0.000 0.352 281 F C -0.615 175.272 175.800 0.144 0.000 1.236 281 F CA -0.591 57.472 58.000 0.105 0.000 1.267 281 F CB 0.201 39.261 39.000 0.100 0.000 1.632 281 F HN 0.404 nan 8.300 nan 0.000 0.639 282 L N 5.141 126.572 121.223 0.346 0.000 2.439 282 L HA 0.420 4.760 4.340 -0.000 0.000 0.270 282 L C -1.724 175.348 176.870 0.337 0.000 0.972 282 L CA -0.503 54.545 54.840 0.346 0.000 0.836 282 L CB 1.363 43.571 42.059 0.248 0.000 1.255 282 L HN 0.416 nan 8.230 nan 0.000 0.404 283 H N 4.270 123.496 119.070 0.260 0.000 2.782 283 H HA 0.641 5.197 4.556 -0.000 0.000 0.347 283 H C -1.177 174.204 175.328 0.088 0.000 1.038 283 H CA -0.518 55.616 56.048 0.143 0.000 1.255 283 H CB 2.104 31.903 29.762 0.063 0.000 1.623 283 H HN 0.824 nan 8.280 nan 0.000 0.525 284 A N 3.943 126.467 122.820 -0.492 0.000 2.544 284 A HA 0.426 4.745 4.320 -0.000 0.000 0.301 284 A C 1.067 178.213 177.584 -0.730 0.000 1.368 284 A CA 0.399 51.933 52.037 -0.838 0.000 1.045 284 A CB -0.419 18.143 19.000 -0.729 0.000 1.129 284 A HN 0.820 nan 8.150 nan 0.000 0.540 285 A N 2.409 124.969 122.820 -0.433 0.000 1.935 285 A HA 0.552 4.872 4.320 -0.000 0.000 0.214 285 A C 1.208 178.723 177.584 -0.116 0.000 1.178 285 A CA 1.376 53.324 52.037 -0.147 0.000 0.640 285 A CB -0.023 19.017 19.000 0.067 0.000 0.825 285 A HN 1.894 nan 8.150 nan 0.000 0.447 286 A N -1.469 121.253 122.820 -0.163 0.000 2.594 286 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 286 A C -1.681 175.840 177.584 -0.105 0.000 1.071 286 A CA -0.399 51.582 52.037 -0.093 0.000 0.685 286 A CB 1.171 20.143 19.000 -0.046 0.000 1.285 286 A HN 0.803 nan 8.150 nan 0.000 0.405 287 L N 0.720 121.927 121.223 -0.028 0.000 2.431 287 L HA 0.706 5.045 4.340 -0.000 0.000 0.266 287 L C -0.626 176.311 176.870 0.112 0.000 0.978 287 L CA -0.321 54.540 54.840 0.034 0.000 0.822 287 L CB 1.892 43.993 42.059 0.070 0.000 1.310 287 L HN 0.748 nan 8.230 nan 0.000 0.409 288 K N 4.851 125.318 120.400 0.112 0.000 2.376 288 K HA 0.722 5.042 4.320 -0.000 0.000 0.257 288 K C -1.638 175.071 176.600 0.181 0.000 0.939 288 K CA -0.469 55.857 56.287 0.065 0.000 0.809 288 K CB 1.191 33.693 32.500 0.004 0.000 1.121 288 K HN 0.569 nan 8.250 nan 0.000 0.425 289 F N -1.155 118.775 119.950 -0.033 0.000 2.779 289 F HA 0.453 4.980 4.527 -0.000 0.000 0.316 289 F C -1.247 174.545 175.800 -0.014 0.000 1.164 289 F CA -1.044 56.943 58.000 -0.022 0.000 0.924 289 F CB 1.308 40.296 39.000 -0.019 0.000 1.348 289 F HN 0.151 nan 8.300 nan 0.000 0.467 290 T N 1.116 115.740 114.554 0.116 0.000 2.767 290 T HA 0.173 4.523 4.350 -0.000 0.000 0.284 290 T C -0.715 174.082 174.700 0.161 0.000 0.973 290 T CA -0.243 61.867 62.100 0.016 0.000 0.996 290 T CB 0.109 69.006 68.868 0.050 0.000 0.927 290 T HN 0.687 nan 8.240 nan 0.000 0.456 291 H N 6.358 125.378 119.070 -0.084 0.000 3.046 291 H HA 0.047 4.603 4.556 -0.000 0.000 0.303 291 H C -1.607 173.726 175.328 0.008 0.000 1.002 291 H CA -1.563 54.505 56.048 0.035 0.000 1.460 291 H CB 1.301 31.008 29.762 -0.092 0.000 1.493 291 H HN 0.340 nan 8.280 nan 0.000 0.559 292 P HA -0.035 nan 4.420 nan 0.000 0.229 292 P C 1.167 178.439 177.300 -0.046 0.000 1.160 292 P CA 1.150 64.224 63.100 -0.043 0.000 0.777 292 P CB 0.240 31.907 31.700 -0.055 0.000 0.814 293 G N -0.949 107.765 108.800 -0.143 0.000 2.576 293 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.210 293 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.210 293 G C 1.449 176.327 174.900 -0.036 0.000 1.143 293 G CA 0.609 45.554 45.100 -0.258 0.000 0.819 293 G HN 0.173 nan 8.290 nan 0.000 0.534 294 T N -0.090 114.514 114.554 0.084 0.000 3.044 294 T HA 0.318 4.668 4.350 -0.000 0.000 0.255 294 T C 1.954 176.640 174.700 -0.024 0.000 1.073 294 T CA 1.299 63.358 62.100 -0.069 0.000 1.125 294 T CB -0.076 68.600 68.868 -0.320 0.000 0.908 294 T HN 0.813 nan 8.240 nan 0.000 0.480 295 G N 1.921 110.739 108.800 0.031 0.000 2.189 295 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 295 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 295 G C -0.094 174.794 174.900 -0.021 0.000 0.975 295 G CA 0.269 45.375 45.100 0.010 0.000 0.644 295 G HN 0.549 nan 8.290 nan 0.000 0.537 296 E N 0.182 120.351 120.200 -0.052 0.000 2.301 296 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 296 E C 1.110 177.631 176.600 -0.131 0.000 1.030 296 E CA -0.695 55.651 56.400 -0.090 0.000 0.852 296 E CB 1.900 31.530 29.700 -0.117 0.000 1.060 296 E HN 0.149 nan 8.360 nan 0.000 0.401 300 I N 3.000 123.573 120.570 0.005 0.000 2.509 300 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 300 I C -0.026 176.105 176.117 0.022 0.000 1.020 300 I CA -0.624 60.696 61.300 0.034 0.000 1.088 300 I CB 2.015 40.080 38.000 0.108 0.000 1.267 300 I HN 0.534 nan 8.210 nan 0.000 0.430 301 E N 4.010 124.225 120.200 0.024 0.000 2.238 301 E HA 0.759 5.109 4.350 -0.000 0.000 0.267 301 E C -1.013 175.615 176.600 0.046 0.000 0.887 301 E CA -0.981 55.434 56.400 0.025 0.000 0.769 301 E CB 3.122 32.840 29.700 0.029 0.000 1.187 301 E HN 0.664 nan 8.360 nan 0.000 0.416 302 A N 3.554 126.410 122.820 0.060 0.000 2.319 302 A HA 0.619 4.939 4.320 -0.000 0.000 0.310 302 A C -2.432 175.291 177.584 0.233 0.000 1.152 302 A CA -1.494 50.611 52.037 0.113 0.000 0.783 302 A CB 0.666 19.697 19.000 0.052 0.000 1.184 302 A HN 0.298 nan 8.150 nan 0.000 0.474 306 E N 0.037 120.169 120.200 -0.114 0.000 2.150 306 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 306 E C 1.935 178.471 176.600 -0.107 0.000 0.985 306 E CA 1.559 57.904 56.400 -0.092 0.000 0.814 306 E CB -0.506 29.154 29.700 -0.066 0.000 0.752 306 E HN 0.636 nan 8.360 nan 0.000 0.466 307 G N 0.896 109.614 108.800 -0.137 0.000 2.408 307 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 307 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 307 G C 1.549 176.333 174.900 -0.193 0.000 1.150 307 G CA 0.201 45.209 45.100 -0.153 0.000 0.776 307 G HN 0.127 nan 8.290 nan 0.000 0.542 308 L N 0.871 121.919 121.223 -0.292 0.000 2.017 308 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 308 L C 2.785 179.588 176.870 -0.111 0.000 1.073 308 L CA 1.566 56.154 54.840 -0.420 0.000 0.745 308 L CB -0.807 40.870 42.059 -0.636 0.000 0.894 308 L HN 0.206 nan 8.230 nan 0.000 0.432 309 K N -0.908 119.434 120.400 -0.097 0.000 2.097 309 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 309 K C 2.169 178.762 176.600 -0.011 0.000 1.049 309 K CA 1.306 57.577 56.287 -0.027 0.000 0.933 309 K CB -0.189 32.286 32.500 -0.042 0.000 0.717 309 K HN 0.243 nan 8.250 nan 0.000 0.442 310 R N 0.990 121.469 120.500 -0.035 0.000 2.090 310 R HA -0.125 4.215 4.340 -0.000 0.000 0.228 310 R C 2.485 178.773 176.300 -0.020 0.000 1.110 310 R CA 1.414 57.497 56.100 -0.028 0.000 0.973 310 R CB -0.531 29.745 30.300 -0.040 0.000 0.869 310 R HN 0.291 nan 8.270 nan 0.000 0.440 311 C N 0.746 120.043 119.300 -0.005 0.000 2.442 311 C HA -0.041 4.419 4.460 -0.000 0.000 0.279 311 C C 2.582 177.550 174.990 -0.037 0.000 1.237 311 C CA 0.827 59.854 59.018 0.015 0.000 1.722 311 C CB -1.111 26.699 27.740 0.118 0.000 2.056 311 C HN 0.626 nan 8.230 nan 0.000 0.469 312 L N 0.498 121.737 121.223 0.025 0.000 2.013 312 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 312 L C 3.054 179.862 176.870 -0.103 0.000 1.073 312 L CA 1.846 56.637 54.840 -0.082 0.000 0.753 312 L CB -1.016 41.102 42.059 0.098 0.000 0.890 312 L HN 0.458 nan 8.230 nan 0.000 0.432 313 Q N 0.353 120.138 119.800 -0.025 0.000 2.096 313 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 313 Q C 1.278 177.261 176.000 -0.028 0.000 0.982 313 Q CA 1.266 57.064 55.803 -0.008 0.000 0.850 313 Q CB -0.162 28.578 28.738 0.002 0.000 0.901 313 Q HN 0.290 nan 8.270 nan 0.000 0.422 317 N N 1.629 120.359 118.700 0.051 0.000 2.244 317 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 317 N C 1.284 176.830 175.510 0.060 0.000 1.016 317 N CA 1.570 54.650 53.050 0.049 0.000 0.866 317 N CB -0.056 38.451 38.487 0.034 0.000 0.980 317 N HN 0.285 nan 8.380 nan 0.000 0.430 318 A N 0.726 123.587 122.820 0.068 0.000 2.238 318 A HA 0.088 4.408 4.320 -0.000 0.000 0.208 318 A C 1.115 178.770 177.584 0.118 0.000 1.177 318 A CA -0.044 52.049 52.037 0.093 0.000 0.804 318 A CB -0.091 18.979 19.000 0.116 0.000 0.823 318 A HN 0.136 nan 8.150 nan 0.000 0.482 319 R N 0.000 120.570 120.500 0.117 0.000 2.786 319 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 319 R CA 0.000 56.175 56.100 0.124 0.000 0.921 319 R CB 0.000 30.371 30.300 0.119 0.000 0.687 319 R HN 0.000 nan 8.270 nan 0.000 0.535