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 1dov_1_A DATA FIRST_RESID 82 DATA SEQUENCE ESQFLKEELV VAVEDVRKQG DLMKSAAGEF ADDPCSSVKR GNMVRAARAL DATA SEQUENCE LSAVTRLLIL ADMADVYKLL VQLKVVEDGI LKLRNAGNEQ DLGIQYKALK DATA SEQUENCE PEVDKLNIMA AKRQQELKDV GNRDQMAAAR GILQKNVPIL YTASQACLQH DATA SEQUENCE PDVAAYKANR DLIYKQLQQA VTGISNAAQA T 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 82 E HA 0.000 nan 4.350 nan 0.000 0.291 82 E C 0.000 176.735 176.600 0.224 0.000 1.382 82 E CA 0.000 56.498 56.400 0.163 0.000 0.976 82 E CB 0.000 29.761 29.700 0.102 0.000 0.812 83 S N 2.012 117.873 115.700 0.269 0.000 2.653 83 S HA 0.141 4.611 4.470 -0.000 0.000 0.268 83 S C -0.549 174.137 174.600 0.144 0.000 1.153 83 S CA -0.662 57.726 58.200 0.313 0.000 1.036 83 S CB 1.531 65.054 63.200 0.539 0.000 1.103 83 S HN 0.451 nan 8.310 nan 0.000 0.466 84 Q N 1.387 121.260 119.800 0.121 0.000 2.246 84 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 84 Q C 1.204 177.171 176.000 -0.054 0.000 0.883 84 Q CA 0.045 55.836 55.803 -0.019 0.000 0.952 84 Q CB -0.408 28.337 28.738 0.012 0.000 1.078 84 Q HN 0.912 nan 8.270 nan 0.000 0.493 85 F N -1.918 117.985 119.950 -0.077 0.000 2.269 85 F HA -0.091 4.436 4.527 0.000 0.000 0.301 85 F C 1.515 177.261 175.800 -0.091 0.000 1.082 85 F CA 0.745 58.698 58.000 -0.078 0.000 1.360 85 F CB -0.556 38.391 39.000 -0.088 0.000 1.041 85 F HN -0.037 nan 8.300 nan 0.000 0.512 86 L N 0.522 121.045 121.223 -1.168 0.000 2.179 86 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 86 L C 2.685 179.326 176.870 -0.382 0.000 1.096 86 L CA 1.215 55.547 54.840 -0.846 0.000 0.779 86 L CB -0.570 40.875 42.059 -1.024 0.000 0.922 86 L HN 0.197 nan 8.230 nan 0.000 0.443 87 K N 0.494 120.721 120.400 -0.289 0.000 2.155 87 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 87 K C 1.832 178.370 176.600 -0.103 0.000 1.052 87 K CA 1.120 57.317 56.287 -0.151 0.000 0.948 87 K CB 0.191 32.631 32.500 -0.100 0.000 0.728 87 K HN 0.293 nan 8.250 nan 0.000 0.448 88 E N 0.369 120.514 120.200 -0.091 0.000 2.046 88 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 88 E C 1.876 178.450 176.600 -0.043 0.000 0.982 88 E CA 0.955 57.329 56.400 -0.042 0.000 0.800 88 E CB 0.099 29.796 29.700 -0.005 0.000 0.756 88 E HN 0.344 nan 8.360 nan 0.000 0.449 89 E N 0.587 120.751 120.200 -0.061 0.000 2.085 89 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 89 E C 2.106 178.673 176.600 -0.054 0.000 0.994 89 E CA 0.612 56.985 56.400 -0.045 0.000 0.801 89 E CB 0.029 29.697 29.700 -0.054 0.000 0.743 89 E HN 0.071 nan 8.360 nan 0.000 0.453 90 L N 0.329 121.503 121.223 -0.081 0.000 2.127 90 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 90 L C 2.106 178.949 176.870 -0.045 0.000 1.089 90 L CA 1.301 56.100 54.840 -0.068 0.000 0.757 90 L CB -0.308 41.701 42.059 -0.084 0.000 0.899 90 L HN 0.044 nan 8.230 nan 0.000 0.434 91 V N -1.833 118.057 119.914 -0.040 0.000 2.323 91 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 91 V C 2.456 178.538 176.094 -0.021 0.000 1.041 91 V CA 1.393 63.677 62.300 -0.027 0.000 1.025 91 V CB -0.399 31.410 31.823 -0.023 0.000 0.656 91 V HN 0.267 nan 8.190 nan 0.000 0.451 92 V N 0.701 120.603 119.914 -0.019 0.000 2.324 92 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 92 V C 2.739 178.825 176.094 -0.014 0.000 1.060 92 V CA 2.199 64.491 62.300 -0.013 0.000 1.042 92 V CB -1.233 30.584 31.823 -0.009 0.000 0.650 92 V HN 0.567 nan 8.190 nan 0.000 0.450 93 A N -0.260 122.549 122.820 -0.018 0.000 1.902 93 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 93 A C 2.360 179.934 177.584 -0.016 0.000 1.181 93 A CA 2.061 54.087 52.037 -0.018 0.000 0.623 93 A CB -0.697 18.289 19.000 -0.024 0.000 0.818 93 A HN 0.364 nan 8.150 nan 0.000 0.443 94 V N 0.285 120.189 119.914 -0.018 0.000 2.594 94 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 94 V C 2.530 178.617 176.094 -0.012 0.000 1.069 94 V CA 2.019 64.310 62.300 -0.015 0.000 1.082 94 V CB -0.716 31.097 31.823 -0.016 0.000 0.680 94 V HN 0.493 nan 8.190 nan 0.000 0.469 95 E N 0.313 120.507 120.200 -0.011 0.000 2.028 95 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 95 E C 2.027 178.623 176.600 -0.007 0.000 0.988 95 E CA 1.455 57.850 56.400 -0.008 0.000 0.799 95 E CB -0.446 29.250 29.700 -0.007 0.000 0.755 95 E HN 0.605 nan 8.360 nan 0.000 0.447 96 D N 0.417 120.813 120.400 -0.008 0.000 2.149 96 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 96 D C 2.061 178.357 176.300 -0.007 0.000 0.990 96 D CA 0.712 54.708 54.000 -0.007 0.000 0.839 96 D CB -0.324 40.472 40.800 -0.007 0.000 0.948 96 D HN 0.020 nan 8.370 nan 0.000 0.460 97 V N 0.496 120.405 119.914 -0.009 0.000 2.626 97 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 97 V C 2.446 178.536 176.094 -0.007 0.000 1.067 97 V CA 1.298 63.593 62.300 -0.009 0.000 1.081 97 V CB -0.365 31.452 31.823 -0.010 0.000 0.686 97 V HN 0.135 nan 8.190 nan 0.000 0.468 98 R N 0.090 120.586 120.500 -0.007 0.000 2.075 98 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 98 R C 2.414 178.711 176.300 -0.004 0.000 1.114 98 R CA 1.121 57.218 56.100 -0.005 0.000 0.972 98 R CB -0.032 30.265 30.300 -0.005 0.000 0.869 98 R HN 0.468 nan 8.270 nan 0.000 0.437 99 K N 0.106 120.504 120.400 -0.004 0.000 1.985 99 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 99 K C 2.172 178.770 176.600 -0.003 0.000 1.047 99 K CA 1.316 57.601 56.287 -0.003 0.000 0.932 99 K CB -0.129 32.369 32.500 -0.003 0.000 0.716 99 K HN 0.126 nan 8.250 nan 0.000 0.439 100 Q N 0.087 119.884 119.800 -0.005 0.000 2.152 100 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 100 Q C 2.332 178.328 176.000 -0.005 0.000 0.985 100 Q CA 1.865 57.664 55.803 -0.006 0.000 0.863 100 Q CB -0.835 27.898 28.738 -0.008 0.000 0.904 100 Q HN 0.540 nan 8.270 nan 0.000 0.422 101 G N 1.375 110.172 108.800 -0.005 0.000 2.442 101 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 101 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 101 G C 1.092 175.991 174.900 -0.001 0.000 1.141 101 G CA 1.004 46.102 45.100 -0.004 0.000 0.763 101 G HN 0.275 nan 8.290 nan 0.000 0.554 102 D N 0.685 121.084 120.400 -0.001 0.000 2.075 102 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 102 D C 2.734 179.036 176.300 0.003 0.000 0.985 102 D CA 0.532 54.533 54.000 0.002 0.000 0.834 102 D CB -0.565 40.236 40.800 0.001 0.000 0.987 102 D HN 0.241 nan 8.370 nan 0.000 0.452 103 L N 0.293 121.516 121.223 0.001 0.000 2.151 103 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 103 L C 2.440 179.311 176.870 0.002 0.000 1.084 103 L CA 0.848 55.690 54.840 0.002 0.000 0.764 103 L CB -0.365 41.694 42.059 -0.001 0.000 0.891 103 L HN 0.096 nan 8.230 nan 0.000 0.435 104 M N 0.091 119.690 119.600 -0.001 0.000 2.123 104 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 104 M C 2.210 178.513 176.300 0.005 0.000 1.069 104 M CA 1.774 57.072 55.300 -0.003 0.000 1.133 104 M CB -0.349 32.246 32.600 -0.008 0.000 1.356 104 M HN -0.024 nan 8.290 nan 0.000 0.415 105 K N -0.442 119.963 120.400 0.008 0.000 2.044 105 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 105 K C 1.926 178.540 176.600 0.023 0.000 1.049 105 K CA 2.159 58.455 56.287 0.015 0.000 0.927 105 K CB -0.281 32.225 32.500 0.012 0.000 0.713 105 K HN 0.609 nan 8.250 nan 0.000 0.443 106 S N 0.231 115.943 115.700 0.020 0.000 2.345 106 S HA -0.080 4.390 4.470 -0.000 0.000 0.220 106 S C 2.264 176.887 174.600 0.038 0.000 1.031 106 S CA 0.892 59.107 58.200 0.025 0.000 0.996 106 S CB -0.542 62.669 63.200 0.019 0.000 0.882 106 S HN 0.389 nan 8.310 nan 0.000 0.445 107 A N 2.211 125.050 122.820 0.032 0.000 1.940 107 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 107 A C 2.503 180.133 177.584 0.076 0.000 1.176 107 A CA 1.956 54.019 52.037 0.043 0.000 0.631 107 A CB -1.463 17.547 19.000 0.016 0.000 0.814 107 A HN 0.908 nan 8.150 nan 0.000 0.446 108 A N -0.594 122.263 122.820 0.061 0.000 1.898 108 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 108 A C 2.391 180.063 177.584 0.147 0.000 1.181 108 A CA 1.815 53.910 52.037 0.096 0.000 0.620 108 A CB -1.293 17.739 19.000 0.054 0.000 0.819 108 A HN 0.679 nan 8.150 nan 0.000 0.442 109 G N -0.445 108.409 108.800 0.090 0.000 2.433 109 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 109 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 109 G C 1.394 176.337 174.900 0.072 0.000 1.186 109 G CA 0.915 46.057 45.100 0.071 0.000 0.779 109 G HN 0.614 nan 8.290 nan 0.000 0.543 110 E N -0.506 119.739 120.200 0.076 0.000 2.171 110 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 110 E C 2.019 178.669 176.600 0.084 0.000 0.997 110 E CA 0.849 57.288 56.400 0.065 0.000 0.810 110 E CB -0.196 29.544 29.700 0.066 0.000 0.738 110 E HN 0.509 nan 8.360 nan 0.000 0.467 111 F N 0.976 120.925 119.950 -0.001 0.000 2.163 111 F HA -0.009 4.518 4.527 -0.000 0.000 0.297 111 F C 2.155 177.955 175.800 -0.001 0.000 1.094 111 F CA 1.199 59.199 58.000 -0.001 0.000 1.290 111 F CB -0.274 38.725 39.000 -0.001 0.000 1.017 111 F HN -0.084 nan 8.300 nan 0.000 0.483 112 A N -0.026 122.756 122.820 -0.063 0.000 1.972 112 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 112 A C 1.861 179.335 177.584 -0.184 0.000 1.169 112 A CA 1.922 53.867 52.037 -0.154 0.000 0.635 112 A CB -0.844 18.164 19.000 0.014 0.000 0.810 112 A HN 0.489 nan 8.150 nan 0.000 0.446 113 D N -0.827 119.500 120.400 -0.122 0.000 2.249 113 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 113 D C 0.010 176.232 176.300 -0.130 0.000 0.962 113 D CA 0.896 54.837 54.000 -0.097 0.000 0.860 113 D CB 0.091 40.862 40.800 -0.049 0.000 0.955 113 D HN 0.354 nan 8.370 nan 0.000 0.505 114 D N -0.317 119.973 120.400 -0.183 0.000 2.879 114 D HA 0.088 4.728 4.640 -0.000 0.000 0.351 114 D C -1.734 174.384 176.300 -0.304 0.000 1.239 114 D CA -1.579 52.318 54.000 -0.172 0.000 0.771 114 D CB 1.018 41.769 40.800 -0.082 0.000 1.176 114 D HN -0.066 nan 8.370 nan 0.000 0.496 115 P HA -0.106 nan 4.420 nan 0.000 0.221 115 P C 1.139 178.255 177.300 -0.307 0.000 1.145 115 P CA 0.590 63.206 63.100 -0.806 0.000 0.795 115 P CB 0.237 31.546 31.700 -0.652 0.000 0.775 116 C N -0.249 118.961 119.300 -0.151 0.000 2.626 116 C HA 0.197 4.657 4.460 -0.000 0.000 0.266 116 C C 1.559 176.550 174.990 0.002 0.000 1.317 116 C CA -0.013 58.981 59.018 -0.041 0.000 1.716 116 C CB -1.858 25.861 27.740 -0.036 0.000 1.819 116 C HN 0.251 nan 8.230 nan 0.000 0.578 117 S N 0.388 116.088 115.700 -0.001 0.000 2.505 117 S HA 0.134 4.604 4.470 -0.000 0.000 0.276 117 S C 1.320 175.982 174.600 0.102 0.000 1.274 117 S CA 0.218 58.445 58.200 0.045 0.000 1.053 117 S CB 0.808 64.031 63.200 0.038 0.000 0.919 117 S HN 0.546 nan 8.310 nan 0.000 0.490 118 S N 4.402 120.143 115.700 0.069 0.000 2.349 118 S HA -0.113 4.357 4.470 -0.000 0.000 0.216 118 S C 1.833 176.475 174.600 0.070 0.000 1.033 118 S CA 1.839 60.079 58.200 0.066 0.000 1.021 118 S CB -0.742 62.482 63.200 0.040 0.000 0.968 118 S HN 0.654 nan 8.310 nan 0.000 0.426 119 V N 2.711 122.658 119.914 0.054 0.000 2.220 119 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 119 V C 2.576 178.711 176.094 0.069 0.000 1.056 119 V CA 2.487 64.816 62.300 0.048 0.000 1.016 119 V CB -0.908 30.937 31.823 0.036 0.000 0.639 119 V HN 0.535 nan 8.190 nan 0.000 0.446 120 K N -0.506 119.952 120.400 0.097 0.000 2.173 120 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 120 K C 2.351 179.069 176.600 0.197 0.000 1.046 120 K CA 1.854 58.225 56.287 0.141 0.000 0.929 120 K CB -0.308 32.286 32.500 0.157 0.000 0.720 120 K HN 0.387 nan 8.250 nan 0.000 0.453 121 R N 0.621 121.259 120.500 0.231 0.000 2.062 121 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 121 R C 2.426 178.684 176.300 -0.071 0.000 1.136 121 R CA 1.691 57.842 56.100 0.086 0.000 0.948 121 R CB -0.540 29.863 30.300 0.171 0.000 0.845 121 R HN 0.288 nan 8.270 nan 0.000 0.430 122 G N 1.096 109.888 108.800 -0.013 0.000 2.442 122 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 122 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 122 G C 1.156 176.035 174.900 -0.035 0.000 1.141 122 G CA 0.746 45.828 45.100 -0.031 0.000 0.763 122 G HN 0.367 nan 8.290 nan 0.000 0.554 123 N N 0.163 118.856 118.700 -0.013 0.000 2.223 123 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 123 N C 2.073 177.563 175.510 -0.034 0.000 1.016 123 N CA 1.032 54.076 53.050 -0.010 0.000 0.863 123 N CB -0.291 38.206 38.487 0.016 0.000 0.983 123 N HN 0.353 nan 8.380 nan 0.000 0.429 124 M N 0.656 120.213 119.600 -0.072 0.000 2.254 124 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 124 M C 1.596 177.816 176.300 -0.134 0.000 1.066 124 M CA 0.973 56.199 55.300 -0.124 0.000 1.123 124 M CB 0.148 32.580 32.600 -0.280 0.000 1.388 124 M HN -0.144 nan 8.290 nan 0.000 0.425 125 V N 0.731 120.564 119.914 -0.135 0.000 2.283 125 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 125 V C 2.292 178.346 176.094 -0.066 0.000 1.039 125 V CA 1.783 64.019 62.300 -0.107 0.000 1.016 125 V CB -0.691 31.073 31.823 -0.098 0.000 0.650 125 V HN 0.491 nan 8.190 nan 0.000 0.449 126 R N -0.082 120.388 120.500 -0.050 0.000 2.159 126 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 126 R C 2.309 178.591 176.300 -0.030 0.000 1.131 126 R CA 1.375 57.455 56.100 -0.033 0.000 0.982 126 R CB -0.497 29.789 30.300 -0.023 0.000 0.868 126 R HN 0.573 nan 8.270 nan 0.000 0.453 127 A N 1.088 123.887 122.820 -0.035 0.000 1.855 127 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 127 A C 2.377 179.942 177.584 -0.031 0.000 1.191 127 A CA 1.486 53.506 52.037 -0.028 0.000 0.613 127 A CB -0.812 18.172 19.000 -0.027 0.000 0.829 127 A HN 0.367 nan 8.150 nan 0.000 0.442 128 A N -0.269 122.525 122.820 -0.044 0.000 1.948 128 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 128 A C 2.238 179.803 177.584 -0.033 0.000 1.177 128 A CA 1.850 53.862 52.037 -0.042 0.000 0.636 128 A CB -0.495 18.470 19.000 -0.058 0.000 0.815 128 A HN 0.578 nan 8.150 nan 0.000 0.449 129 R N -0.774 119.707 120.500 -0.032 0.000 2.070 129 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 129 R C 2.558 178.846 176.300 -0.019 0.000 1.138 129 R CA 1.335 57.420 56.100 -0.025 0.000 0.936 129 R CB -0.561 29.725 30.300 -0.024 0.000 0.839 129 R HN 0.490 nan 8.270 nan 0.000 0.429 130 A N 1.099 123.908 122.820 -0.018 0.000 1.978 130 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 130 A C 2.049 179.625 177.584 -0.013 0.000 1.170 130 A CA 1.205 53.233 52.037 -0.014 0.000 0.636 130 A CB -0.443 18.549 19.000 -0.012 0.000 0.810 130 A HN 0.266 nan 8.150 nan 0.000 0.448 131 L N -1.140 120.074 121.223 -0.016 0.000 2.109 131 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 131 L C 2.131 178.993 176.870 -0.014 0.000 1.086 131 L CA 1.672 56.504 54.840 -0.014 0.000 0.760 131 L CB -0.564 41.486 42.059 -0.016 0.000 0.910 131 L HN 0.313 nan 8.230 nan 0.000 0.437 132 L N -1.003 120.210 121.223 -0.015 0.000 2.027 132 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 132 L C 2.502 179.365 176.870 -0.012 0.000 1.074 132 L CA 1.989 56.821 54.840 -0.014 0.000 0.745 132 L CB -0.791 41.259 42.059 -0.016 0.000 0.898 132 L HN 0.303 nan 8.230 nan 0.000 0.433 133 S N -0.092 115.601 115.700 -0.011 0.000 2.353 133 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 133 S C 2.121 176.715 174.600 -0.009 0.000 1.035 133 S CA 1.257 59.452 58.200 -0.009 0.000 1.025 133 S CB -0.841 62.354 63.200 -0.009 0.000 0.902 133 S HN 0.644 nan 8.310 nan 0.000 0.440 134 A N 1.196 124.011 122.820 -0.009 0.000 1.917 134 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 134 A C 2.370 179.948 177.584 -0.010 0.000 1.182 134 A CA 1.836 53.867 52.037 -0.009 0.000 0.633 134 A CB -0.994 18.001 19.000 -0.009 0.000 0.819 134 A HN 0.357 nan 8.150 nan 0.000 0.448 135 V N 0.446 120.354 119.914 -0.010 0.000 2.358 135 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 135 V C 2.987 179.076 176.094 -0.010 0.000 1.047 135 V CA 2.392 64.686 62.300 -0.010 0.000 1.035 135 V CB -1.433 30.384 31.823 -0.010 0.000 0.658 135 V HN 0.852 nan 8.190 nan 0.000 0.452 136 T N -1.033 113.515 114.554 -0.009 0.000 2.777 136 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 136 T C 2.005 176.700 174.700 -0.008 0.000 1.040 136 T CA 1.344 63.439 62.100 -0.008 0.000 1.141 136 T CB -0.451 68.413 68.868 -0.007 0.000 0.868 136 T HN 0.360 nan 8.240 nan 0.000 0.444 137 R N 0.525 121.020 120.500 -0.008 0.000 2.117 137 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 137 R C 2.393 178.685 176.300 -0.012 0.000 1.143 137 R CA 1.540 57.635 56.100 -0.009 0.000 0.968 137 R CB -0.598 29.697 30.300 -0.008 0.000 0.863 137 R HN 0.482 nan 8.270 nan 0.000 0.444 138 L N 1.081 122.296 121.223 -0.013 0.000 2.005 138 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 138 L C 2.218 179.077 176.870 -0.018 0.000 1.072 138 L CA 1.584 56.413 54.840 -0.017 0.000 0.744 138 L CB -0.576 41.473 42.059 -0.016 0.000 0.895 138 L HN 0.180 nan 8.230 nan 0.000 0.433 139 L N -0.729 120.486 121.223 -0.014 0.000 2.079 139 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 139 L C 2.553 179.416 176.870 -0.011 0.000 1.081 139 L CA 1.614 56.447 54.840 -0.012 0.000 0.752 139 L CB -0.542 41.511 42.059 -0.009 0.000 0.896 139 L HN 0.342 nan 8.230 nan 0.000 0.433 140 I N -0.632 119.932 120.570 -0.010 0.000 2.202 140 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 140 I C 2.510 178.620 176.117 -0.012 0.000 1.091 140 I CA 1.235 62.531 61.300 -0.007 0.000 1.368 140 I CB -0.189 37.808 38.000 -0.004 0.000 1.058 140 I HN 0.246 nan 8.210 nan 0.000 0.410 141 L N 0.732 121.943 121.223 -0.019 0.000 2.046 141 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 141 L C 2.740 179.584 176.870 -0.045 0.000 1.077 141 L CA 1.619 56.439 54.840 -0.035 0.000 0.747 141 L CB -0.315 41.719 42.059 -0.040 0.000 0.896 141 L HN 0.250 nan 8.230 nan 0.000 0.432 142 A N -0.677 122.121 122.820 -0.035 0.000 1.972 142 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 142 A C 1.865 179.434 177.584 -0.025 0.000 1.169 142 A CA 2.050 54.066 52.037 -0.035 0.000 0.635 142 A CB -0.615 18.369 19.000 -0.027 0.000 0.810 142 A HN 0.540 nan 8.150 nan 0.000 0.446 143 D N -0.982 119.409 120.400 -0.015 0.000 2.149 143 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 143 D C 2.041 178.345 176.300 0.007 0.000 0.972 143 D CA 1.285 55.283 54.000 -0.003 0.000 0.835 143 D CB -0.160 40.640 40.800 0.001 0.000 0.966 143 D HN 0.440 nan 8.370 nan 0.000 0.476 144 M N 0.086 119.688 119.600 0.002 0.000 2.065 144 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 144 M C 2.395 178.710 176.300 0.025 0.000 1.069 144 M CA 1.606 56.919 55.300 0.021 0.000 1.110 144 M CB -0.403 32.196 32.600 -0.002 0.000 1.328 144 M HN 0.091 nan 8.290 nan 0.000 0.405 145 A N 0.636 123.432 122.820 -0.040 0.000 1.896 145 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 145 A C 1.799 179.397 177.584 0.023 0.000 1.206 145 A CA 2.411 54.414 52.037 -0.057 0.000 0.647 145 A CB -1.094 17.850 19.000 -0.094 0.000 0.828 145 A HN 0.505 nan 8.150 nan 0.000 0.455 146 D N -0.504 119.905 120.400 0.015 0.000 2.078 146 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 146 D C 2.193 178.519 176.300 0.044 0.000 0.990 146 D CA 1.730 55.744 54.000 0.024 0.000 0.827 146 D CB -0.535 40.270 40.800 0.009 0.000 0.975 146 D HN 0.216 nan 8.370 nan 0.000 0.451 147 V N 0.901 120.845 119.914 0.049 0.000 2.282 147 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 147 V C 2.282 178.417 176.094 0.069 0.000 1.057 147 V CA 1.692 64.021 62.300 0.048 0.000 1.032 147 V CB -0.749 31.104 31.823 0.050 0.000 0.645 147 V HN 0.198 nan 8.190 nan 0.000 0.447 148 Y N 1.165 121.460 120.300 -0.009 0.000 2.081 148 Y HA -0.347 4.203 4.550 -0.000 0.000 0.280 148 Y C 2.735 178.635 175.900 -0.000 0.000 1.163 148 Y CA 2.589 60.692 58.100 0.004 0.000 1.135 148 Y CB -0.338 38.120 38.460 -0.003 0.000 0.970 148 Y HN 0.177 nan 8.280 nan 0.000 0.498 149 K N -0.173 120.336 120.400 0.182 0.000 2.034 149 K HA -0.295 4.025 4.320 -0.000 0.000 0.214 149 K C 2.087 178.675 176.600 -0.019 0.000 1.051 149 K CA 2.114 58.452 56.287 0.085 0.000 0.931 149 K CB -0.681 31.858 32.500 0.066 0.000 0.715 149 K HN 0.403 nan 8.250 nan 0.000 0.446 150 L N 1.717 122.927 121.223 -0.021 0.000 2.012 150 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 150 L C 2.085 178.906 176.870 -0.081 0.000 1.073 150 L CA 1.569 56.385 54.840 -0.041 0.000 0.748 150 L CB -0.500 41.544 42.059 -0.025 0.000 0.891 150 L HN 0.289 nan 8.230 nan 0.000 0.431 151 L N -1.665 119.481 121.223 -0.128 0.000 2.191 151 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 151 L C 2.337 179.083 176.870 -0.208 0.000 1.103 151 L CA 0.694 55.431 54.840 -0.171 0.000 0.769 151 L CB -0.622 41.306 42.059 -0.219 0.000 0.908 151 L HN 0.156 nan 8.230 nan 0.000 0.438 152 V N -0.780 118.985 119.914 -0.249 0.000 2.488 152 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 152 V C 2.372 178.409 176.094 -0.094 0.000 1.046 152 V CA 1.373 63.559 62.300 -0.190 0.000 1.053 152 V CB -0.298 31.430 31.823 -0.158 0.000 0.679 152 V HN 0.385 nan 8.190 nan 0.000 0.458 153 Q N -0.030 119.726 119.800 -0.073 0.000 2.167 153 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 153 Q C 1.896 177.866 176.000 -0.051 0.000 0.970 153 Q CA 1.600 57.374 55.803 -0.048 0.000 0.855 153 Q CB -0.504 28.211 28.738 -0.039 0.000 0.911 153 Q HN 0.492 nan 8.270 nan 0.000 0.438 154 L N 0.528 121.714 121.223 -0.062 0.000 1.994 154 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 154 L C 1.915 178.756 176.870 -0.049 0.000 1.071 154 L CA 1.941 56.748 54.840 -0.055 0.000 0.745 154 L CB -0.433 41.588 42.059 -0.063 0.000 0.892 154 L HN 0.116 nan 8.230 nan 0.000 0.431 155 K N -1.385 118.980 120.400 -0.058 0.000 2.211 155 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 155 K C 1.938 178.523 176.600 -0.025 0.000 1.047 155 K CA 1.128 57.391 56.287 -0.040 0.000 0.935 155 K CB -0.198 32.274 32.500 -0.048 0.000 0.728 155 K HN 0.222 nan 8.250 nan 0.000 0.452 156 V N 0.617 120.513 119.914 -0.030 0.000 2.244 156 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 156 V C 2.185 178.269 176.094 -0.016 0.000 1.042 156 V CA 1.504 63.792 62.300 -0.020 0.000 1.006 156 V CB -0.188 31.620 31.823 -0.024 0.000 0.641 156 V HN 0.057 nan 8.190 nan 0.000 0.446 157 V N -0.111 119.788 119.914 -0.024 0.000 2.469 157 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 157 V C 2.370 178.460 176.094 -0.007 0.000 1.064 157 V CA 1.957 64.244 62.300 -0.022 0.000 1.066 157 V CB -0.747 31.056 31.823 -0.032 0.000 0.667 157 V HN 0.625 nan 8.190 nan 0.000 0.461 158 E N 0.183 120.379 120.200 -0.007 0.000 2.005 158 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 158 E C 2.015 178.642 176.600 0.044 0.000 1.010 158 E CA 1.668 58.074 56.400 0.009 0.000 0.825 158 E CB -0.361 29.341 29.700 0.003 0.000 0.769 158 E HN 0.612 nan 8.360 nan 0.000 0.456 159 D N 0.028 120.449 120.400 0.035 0.000 2.228 159 D HA -0.137 4.503 4.640 -0.000 0.000 0.203 159 D C 1.892 178.224 176.300 0.053 0.000 0.988 159 D CA 1.194 55.221 54.000 0.046 0.000 0.864 159 D CB -0.542 40.274 40.800 0.027 0.000 0.928 159 D HN 0.301 nan 8.370 nan 0.000 0.469 160 G N 1.400 110.223 108.800 0.039 0.000 2.421 160 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 160 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 160 G C 1.622 176.570 174.900 0.080 0.000 1.171 160 G CA 0.204 45.327 45.100 0.039 0.000 0.775 160 G HN 0.166 nan 8.290 nan 0.000 0.543 161 I N 0.525 121.156 120.570 0.101 0.000 2.208 161 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 161 I C 2.623 178.911 176.117 0.286 0.000 1.097 161 I CA 0.875 62.280 61.300 0.176 0.000 1.363 161 I CB -1.049 37.026 38.000 0.124 0.000 1.051 161 I HN 0.147 nan 8.210 nan 0.000 0.413 162 L N 0.946 122.330 121.223 0.269 0.000 2.109 162 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 162 L C 2.364 179.265 176.870 0.053 0.000 1.086 162 L CA 1.724 56.663 54.840 0.164 0.000 0.760 162 L CB -0.597 41.543 42.059 0.136 0.000 0.910 162 L HN 0.094 nan 8.230 nan 0.000 0.437 163 K N -0.790 119.651 120.400 0.068 0.000 2.211 163 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 163 K C 2.066 178.703 176.600 0.061 0.000 1.050 163 K CA 1.222 57.537 56.287 0.046 0.000 0.945 163 K CB -0.203 32.323 32.500 0.043 0.000 0.732 163 K HN 0.348 nan 8.250 nan 0.000 0.451 164 L N 1.109 122.390 121.223 0.097 0.000 2.072 164 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 164 L C 2.720 179.646 176.870 0.094 0.000 1.079 164 L CA 1.097 56.015 54.840 0.129 0.000 0.752 164 L CB -0.153 42.019 42.059 0.187 0.000 0.906 164 L HN 0.142 nan 8.230 nan 0.000 0.436 165 R N 0.218 120.758 120.500 0.066 0.000 2.080 165 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 165 R C 1.523 177.801 176.300 -0.037 0.000 1.137 165 R CA 2.000 58.094 56.100 -0.010 0.000 0.943 165 R CB -0.273 29.930 30.300 -0.162 0.000 0.846 165 R HN 0.432 nan 8.270 nan 0.000 0.431 166 N N 1.017 119.689 118.700 -0.046 0.000 2.575 166 N HA -0.002 4.738 4.740 -0.000 0.000 0.192 166 N C -0.169 175.334 175.510 -0.011 0.000 1.200 166 N CA 0.712 53.739 53.050 -0.039 0.000 0.897 166 N CB 0.018 38.479 38.487 -0.042 0.000 0.990 166 N HN 0.279 nan 8.380 nan 0.000 0.449 167 A N 0.161 122.985 122.820 0.007 0.000 2.531 167 A HA 0.379 4.699 4.320 -0.000 0.000 0.236 167 A C 1.480 179.064 177.584 0.000 0.000 1.062 167 A CA 0.475 52.522 52.037 0.017 0.000 0.760 167 A CB 0.148 19.174 19.000 0.043 0.000 0.995 167 A HN 0.297 nan 8.150 nan 0.000 0.501 168 G N 1.643 110.444 108.800 0.001 0.000 2.762 168 G HA2 0.150 4.110 3.960 -0.000 0.000 0.209 168 G HA3 0.150 4.110 3.960 -0.000 0.000 0.209 168 G C 0.314 175.208 174.900 -0.009 0.000 1.134 168 G CA -0.127 44.969 45.100 -0.006 0.000 0.781 168 G HN 0.698 nan 8.290 nan 0.000 0.528 169 N N 0.068 118.767 118.700 -0.002 0.000 2.328 169 N HA 0.250 4.990 4.740 -0.000 0.000 0.299 169 N C -0.136 175.374 175.510 0.000 0.000 1.179 169 N CA -0.553 52.494 53.050 -0.004 0.000 0.793 169 N CB 1.871 40.360 38.487 0.004 0.000 1.366 169 N HN 0.011 nan 8.380 nan 0.000 0.493 170 E N 0.221 120.415 120.200 -0.010 0.000 2.511 170 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 170 E C 0.763 177.388 176.600 0.041 0.000 1.066 170 E CA 0.583 56.983 56.400 -0.000 0.000 0.871 170 E CB 0.270 29.953 29.700 -0.027 0.000 0.863 170 E HN 0.478 nan 8.360 nan 0.000 0.520 171 Q N 0.572 120.391 119.800 0.032 0.000 1.937 171 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 171 Q C 1.666 177.697 176.000 0.053 0.000 0.977 171 Q CA 0.842 56.667 55.803 0.038 0.000 0.836 171 Q CB 0.014 28.766 28.738 0.023 0.000 0.899 171 Q HN 0.201 nan 8.270 nan 0.000 0.437 172 D N 1.062 121.489 120.400 0.044 0.000 2.158 172 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 172 D C 2.023 178.373 176.300 0.084 0.000 0.995 172 D CA 0.874 54.905 54.000 0.051 0.000 0.846 172 D CB -0.151 40.671 40.800 0.037 0.000 0.941 172 D HN 0.052 nan 8.370 nan 0.000 0.456 173 L N 1.179 122.461 121.223 0.099 0.000 1.990 173 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 173 L C 2.356 179.390 176.870 0.274 0.000 1.072 173 L CA 2.300 57.244 54.840 0.173 0.000 0.755 173 L CB -0.902 41.235 42.059 0.130 0.000 0.889 173 L HN 0.054 nan 8.230 nan 0.000 0.432 174 G N -0.813 108.128 108.800 0.234 0.000 2.422 174 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 174 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 174 G C 1.608 176.574 174.900 0.111 0.000 1.140 174 G CA 1.008 46.219 45.100 0.185 0.000 0.775 174 G HN 0.476 nan 8.290 nan 0.000 0.545 175 I N 0.078 120.703 120.570 0.092 0.000 2.142 175 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 175 I C 3.034 179.184 176.117 0.056 0.000 1.078 175 I CA 0.978 62.313 61.300 0.058 0.000 1.343 175 I CB -0.212 37.815 38.000 0.046 0.000 1.046 175 I HN 0.124 nan 8.210 nan 0.000 0.405 176 Q N 0.170 120.018 119.800 0.080 0.000 2.002 176 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 176 Q C 2.186 178.218 176.000 0.053 0.000 0.988 176 Q CA 2.016 57.861 55.803 0.069 0.000 0.843 176 Q CB -1.063 27.736 28.738 0.102 0.000 0.908 176 Q HN 0.524 nan 8.270 nan 0.000 0.420 177 Y N 1.839 122.129 120.300 -0.017 0.000 2.181 177 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 177 Y C 2.082 177.912 175.900 -0.117 0.000 1.179 177 Y CA 1.907 59.944 58.100 -0.105 0.000 1.179 177 Y CB 0.029 38.280 38.460 -0.348 0.000 0.973 177 Y HN 0.094 nan 8.280 nan 0.000 0.519 178 K N -0.664 119.711 120.400 -0.042 0.000 2.025 178 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 178 K C 2.400 178.926 176.600 -0.122 0.000 1.049 178 K CA 1.086 57.324 56.287 -0.082 0.000 0.933 178 K CB -0.425 32.068 32.500 -0.013 0.000 0.714 178 K HN 0.332 nan 8.250 nan 0.000 0.438 179 A N 1.342 124.114 122.820 -0.080 0.000 1.933 179 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 179 A C 2.073 179.595 177.584 -0.104 0.000 1.175 179 A CA 1.170 53.165 52.037 -0.070 0.000 0.628 179 A CB -0.376 18.603 19.000 -0.034 0.000 0.814 179 A HN 0.237 nan 8.150 nan 0.000 0.444 180 L N -0.688 120.445 121.223 -0.151 0.000 2.095 180 L HA 0.061 4.401 4.340 -0.000 0.000 0.204 180 L C 2.118 178.840 176.870 -0.246 0.000 1.080 180 L CA 2.363 57.100 54.840 -0.171 0.000 0.759 180 L CB -0.627 41.342 42.059 -0.150 0.000 0.914 180 L HN 0.240 nan 8.230 nan 0.000 0.439 181 K N 0.685 120.833 120.400 -0.420 0.000 2.077 181 K HA -0.155 4.165 4.320 -0.000 0.000 0.213 181 K C -0.633 175.843 176.600 -0.206 0.000 1.051 181 K CA 2.455 58.497 56.287 -0.409 0.000 0.929 181 K CB -1.572 30.624 32.500 -0.506 0.000 0.715 181 K HN 0.362 nan 8.250 nan 0.000 0.451 182 P HA -0.154 nan 4.420 nan 0.000 0.215 182 P C 0.594 177.845 177.300 -0.081 0.000 1.157 182 P CA 1.370 64.412 63.100 -0.097 0.000 0.863 182 P CB -0.020 31.634 31.700 -0.078 0.000 0.787 183 E N -0.113 120.037 120.200 -0.084 0.000 2.209 183 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 183 E C 2.157 178.719 176.600 -0.063 0.000 0.993 183 E CA 0.768 57.130 56.400 -0.064 0.000 0.819 183 E CB -0.873 28.791 29.700 -0.059 0.000 0.745 183 E HN 0.209 nan 8.360 nan 0.000 0.477 184 V N 1.654 121.519 119.914 -0.081 0.000 2.488 184 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 184 V C 1.707 177.768 176.094 -0.055 0.000 1.046 184 V CA 1.514 63.773 62.300 -0.069 0.000 1.053 184 V CB -0.293 31.478 31.823 -0.086 0.000 0.679 184 V HN 0.065 nan 8.190 nan 0.000 0.458 185 D N 0.375 120.739 120.400 -0.060 0.000 2.097 185 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 185 D C 2.227 178.506 176.300 -0.035 0.000 0.984 185 D CA 1.125 55.099 54.000 -0.045 0.000 0.826 185 D CB -0.158 40.614 40.800 -0.047 0.000 0.973 185 D HN 0.392 nan 8.370 nan 0.000 0.460 186 K N 0.261 120.639 120.400 -0.037 0.000 2.009 186 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 186 K C 2.107 178.691 176.600 -0.028 0.000 1.049 186 K CA 0.577 56.846 56.287 -0.029 0.000 0.929 186 K CB -0.386 32.096 32.500 -0.029 0.000 0.714 186 K HN 0.048 nan 8.250 nan 0.000 0.440 187 L N 2.325 123.529 121.223 -0.032 0.000 2.081 187 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 187 L C 1.891 178.744 176.870 -0.027 0.000 1.080 187 L CA 1.850 56.672 54.840 -0.031 0.000 0.754 187 L CB -0.794 41.243 42.059 -0.035 0.000 0.893 187 L HN 0.183 nan 8.230 nan 0.000 0.433 188 N N -0.341 118.343 118.700 -0.027 0.000 2.120 188 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 188 N C 1.763 177.263 175.510 -0.018 0.000 1.024 188 N CA 2.000 55.037 53.050 -0.022 0.000 0.852 188 N CB -0.271 38.203 38.487 -0.022 0.000 1.003 188 N HN 0.530 nan 8.380 nan 0.000 0.424 189 I N 0.134 120.693 120.570 -0.018 0.000 2.113 189 I HA -0.294 3.876 4.170 -0.000 0.000 0.238 189 I C 2.273 178.382 176.117 -0.014 0.000 1.070 189 I CA 1.252 62.543 61.300 -0.015 0.000 1.332 189 I CB -0.317 37.673 38.000 -0.015 0.000 1.044 189 I HN 0.209 nan 8.210 nan 0.000 0.402 190 M N 0.502 120.093 119.600 -0.015 0.000 2.106 190 M HA -0.243 4.237 4.480 -0.000 0.000 0.259 190 M C 2.551 178.843 176.300 -0.013 0.000 1.068 190 M CA 2.119 57.411 55.300 -0.013 0.000 1.100 190 M CB -0.693 31.898 32.600 -0.015 0.000 1.351 190 M HN 0.362 nan 8.290 nan 0.000 0.404 191 A N 0.674 123.485 122.820 -0.016 0.000 1.865 191 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 191 A C 2.450 180.027 177.584 -0.012 0.000 1.191 191 A CA 2.290 54.318 52.037 -0.015 0.000 0.623 191 A CB -1.201 17.789 19.000 -0.017 0.000 0.826 191 A HN 0.511 nan 8.150 nan 0.000 0.444 192 A N -0.103 122.711 122.820 -0.011 0.000 1.869 192 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 192 A C 2.077 179.657 177.584 -0.008 0.000 1.203 192 A CA 2.240 54.271 52.037 -0.009 0.000 0.638 192 A CB -0.680 18.315 19.000 -0.009 0.000 0.831 192 A HN 0.599 nan 8.150 nan 0.000 0.450 193 K N -1.149 119.246 120.400 -0.008 0.000 1.980 193 K HA -0.224 4.096 4.320 -0.000 0.000 0.223 193 K C 2.280 178.876 176.600 -0.006 0.000 1.052 193 K CA 1.662 57.945 56.287 -0.007 0.000 0.974 193 K CB -0.362 32.134 32.500 -0.007 0.000 0.734 193 K HN 0.208 nan 8.250 nan 0.000 0.447 194 R N 1.258 121.755 120.500 -0.006 0.000 2.134 194 R HA -0.252 4.088 4.340 -0.000 0.000 0.248 194 R C 2.333 178.630 176.300 -0.005 0.000 1.143 194 R CA 1.647 57.745 56.100 -0.005 0.000 0.957 194 R CB -0.821 29.476 30.300 -0.005 0.000 0.867 194 R HN 0.490 nan 8.270 nan 0.000 0.441 195 Q N 0.695 120.492 119.800 -0.006 0.000 2.118 195 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 195 Q C 2.079 178.077 176.000 -0.004 0.000 0.998 195 Q CA 2.202 58.001 55.803 -0.006 0.000 0.872 195 Q CB -0.017 28.717 28.738 -0.006 0.000 0.925 195 Q HN 0.512 nan 8.270 nan 0.000 0.414 196 Q N -0.246 119.551 119.800 -0.004 0.000 2.096 196 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 196 Q C 1.888 177.886 176.000 -0.003 0.000 0.982 196 Q CA 1.766 57.566 55.803 -0.004 0.000 0.850 196 Q CB -0.026 28.709 28.738 -0.004 0.000 0.901 196 Q HN 0.507 nan 8.270 nan 0.000 0.422 197 E N 0.451 120.649 120.200 -0.003 0.000 2.216 197 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 197 E C 0.134 176.733 176.600 -0.002 0.000 0.988 197 E CA -0.063 56.336 56.400 -0.003 0.000 0.834 197 E CB 0.014 29.712 29.700 -0.003 0.000 0.772 197 E HN 0.282 nan 8.360 nan 0.000 0.479 198 L N 2.097 123.319 121.223 -0.002 0.000 2.559 198 L HA -0.083 4.257 4.340 -0.000 0.000 0.282 198 L C 1.442 178.311 176.870 -0.002 0.000 1.232 198 L CA 0.282 55.121 54.840 -0.002 0.000 0.885 198 L CB 0.311 42.369 42.059 -0.002 0.000 1.131 198 L HN 0.028 nan 8.230 nan 0.000 0.498 199 K N 1.452 121.851 120.400 -0.001 0.000 2.019 199 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 199 K C 0.297 176.896 176.600 -0.001 0.000 1.032 199 K CA 0.444 56.730 56.287 -0.001 0.000 0.947 199 K CB -0.076 32.424 32.500 -0.001 0.000 0.757 199 K HN 0.614 nan 8.250 nan 0.000 0.444 200 D N 1.148 121.547 120.400 -0.001 0.000 2.487 200 D HA -0.070 4.570 4.640 -0.000 0.000 0.243 200 D C 1.177 177.476 176.300 -0.001 0.000 1.154 200 D CA -0.045 53.955 54.000 -0.001 0.000 0.876 200 D CB 1.237 42.036 40.800 -0.001 0.000 1.161 200 D HN 0.046 nan 8.370 nan 0.000 0.478 201 V N 2.754 122.667 119.914 -0.001 0.000 2.469 201 V HA -0.094 4.026 4.120 -0.000 0.000 0.251 201 V C 2.127 178.220 176.094 -0.002 0.000 1.064 201 V CA 1.815 64.114 62.300 -0.002 0.000 1.066 201 V CB -1.410 30.413 31.823 -0.001 0.000 0.667 201 V HN 0.608 nan 8.190 nan 0.000 0.461 202 G N 1.141 109.940 108.800 -0.002 0.000 2.491 202 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 202 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 202 G C 1.432 176.331 174.900 -0.002 0.000 1.180 202 G CA 1.215 46.314 45.100 -0.002 0.000 0.774 202 G HN 0.578 nan 8.290 nan 0.000 0.562 203 N N 0.953 119.651 118.700 -0.002 0.000 2.104 203 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 203 N C 2.301 177.809 175.510 -0.004 0.000 1.024 203 N CA 1.107 54.156 53.050 -0.003 0.000 0.853 203 N CB -0.379 38.107 38.487 -0.002 0.000 1.008 203 N HN 0.410 nan 8.380 nan 0.000 0.424 204 R N 0.724 121.222 120.500 -0.003 0.000 2.159 204 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 204 R C 1.214 177.512 176.300 -0.004 0.000 1.131 204 R CA 0.955 57.053 56.100 -0.004 0.000 0.982 204 R CB -0.093 30.205 30.300 -0.003 0.000 0.868 204 R HN 0.317 nan 8.270 nan 0.000 0.453 205 D N 0.760 121.158 120.400 -0.004 0.000 2.120 205 D HA -0.097 4.542 4.640 -0.000 0.000 0.202 205 D C 1.990 178.287 176.300 -0.005 0.000 0.972 205 D CA 0.972 54.969 54.000 -0.004 0.000 0.837 205 D CB -0.057 40.742 40.800 -0.003 0.000 0.989 205 D HN 0.298 nan 8.370 nan 0.000 0.469 206 Q N 0.096 119.893 119.800 -0.005 0.000 2.045 206 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 206 Q C 2.277 178.272 176.000 -0.008 0.000 0.991 206 Q CA 1.130 56.929 55.803 -0.007 0.000 0.851 206 Q CB -0.092 28.642 28.738 -0.007 0.000 0.911 206 Q HN 0.204 nan 8.270 nan 0.000 0.418 207 M N 0.192 119.788 119.600 -0.008 0.000 2.073 207 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 207 M C 2.343 178.638 176.300 -0.009 0.000 1.070 207 M CA 1.894 57.188 55.300 -0.009 0.000 1.103 207 M CB -1.180 31.415 32.600 -0.008 0.000 1.321 207 M HN 0.330 nan 8.290 nan 0.000 0.405 208 A N -0.107 122.709 122.820 -0.007 0.000 1.865 208 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 208 A C 2.395 179.976 177.584 -0.006 0.000 1.191 208 A CA 2.641 54.674 52.037 -0.006 0.000 0.623 208 A CB -1.152 17.845 19.000 -0.005 0.000 0.826 208 A HN 0.529 nan 8.150 nan 0.000 0.444 209 A N -0.188 122.628 122.820 -0.006 0.000 1.865 209 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 209 A C 2.577 180.156 177.584 -0.008 0.000 1.191 209 A CA 2.594 54.627 52.037 -0.006 0.000 0.623 209 A CB -1.279 17.718 19.000 -0.006 0.000 0.826 209 A HN 1.214 nan 8.150 nan 0.000 0.444 210 A N -0.239 122.574 122.820 -0.011 0.000 1.892 210 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 210 A C 2.229 179.804 177.584 -0.016 0.000 1.188 210 A CA 1.792 53.820 52.037 -0.015 0.000 0.631 210 A CB -0.546 18.443 19.000 -0.018 0.000 0.822 210 A HN 0.575 nan 8.150 nan 0.000 0.447 211 R N -0.931 119.561 120.500 -0.014 0.000 2.152 211 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 211 R C 2.304 178.599 176.300 -0.009 0.000 1.117 211 R CA 0.898 56.991 56.100 -0.013 0.000 0.981 211 R CB -0.486 29.807 30.300 -0.012 0.000 0.870 211 R HN 0.557 nan 8.270 nan 0.000 0.451 212 G N 1.263 110.059 108.800 -0.007 0.000 2.404 212 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 212 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 212 G C 1.436 176.335 174.900 -0.001 0.000 1.189 212 G CA 0.357 45.455 45.100 -0.003 0.000 0.789 212 G HN 0.116 nan 8.290 nan 0.000 0.533 213 I N 0.522 121.089 120.570 -0.004 0.000 2.163 213 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 213 I C 2.679 178.794 176.117 -0.004 0.000 1.085 213 I CA 0.763 62.060 61.300 -0.004 0.000 1.347 213 I CB -0.253 37.740 38.000 -0.011 0.000 1.044 213 I HN 0.152 nan 8.210 nan 0.000 0.408 214 L N 0.398 121.615 121.223 -0.011 0.000 1.990 214 L HA -0.324 4.016 4.340 -0.000 0.000 0.213 214 L C 2.711 179.581 176.870 0.001 0.000 1.072 214 L CA 1.754 56.586 54.840 -0.013 0.000 0.755 214 L CB -0.293 41.754 42.059 -0.021 0.000 0.889 214 L HN 0.277 nan 8.230 nan 0.000 0.432 215 Q N 0.474 120.275 119.800 0.001 0.000 2.061 215 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 215 Q C 2.187 178.201 176.000 0.024 0.000 0.984 215 Q CA 2.465 58.273 55.803 0.008 0.000 0.846 215 Q CB -0.222 28.519 28.738 0.004 0.000 0.902 215 Q HN 0.440 nan 8.270 nan 0.000 0.421 216 K N -0.764 119.650 120.400 0.022 0.000 2.025 216 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 216 K C 1.463 178.090 176.600 0.044 0.000 1.049 216 K CA 1.457 57.762 56.287 0.030 0.000 0.933 216 K CB -0.050 32.463 32.500 0.021 0.000 0.714 216 K HN 0.242 nan 8.250 nan 0.000 0.438 217 N N 0.599 119.323 118.700 0.040 0.000 2.409 217 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 217 N C 1.752 177.315 175.510 0.088 0.000 1.032 217 N CA 0.630 53.712 53.050 0.053 0.000 0.898 217 N CB 0.016 38.522 38.487 0.032 0.000 0.971 217 N HN 0.008 nan 8.380 nan 0.000 0.441 218 V N 2.188 122.159 119.914 0.096 0.000 2.380 218 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 218 V C -0.603 175.665 176.094 0.290 0.000 1.063 218 V CA 1.884 64.275 62.300 0.153 0.000 1.055 218 V CB -1.363 30.519 31.823 0.098 0.000 0.657 218 V HN 0.248 nan 8.190 nan 0.000 0.455 219 P HA -0.035 nan 4.420 nan 0.000 0.215 219 P C 1.877 179.266 177.300 0.147 0.000 1.157 219 P CA 1.235 64.472 63.100 0.228 0.000 0.856 219 P CB -0.010 31.779 31.700 0.149 0.000 0.786 220 I N -0.846 119.787 120.570 0.104 0.000 2.208 220 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 220 I C 2.386 178.541 176.117 0.063 0.000 1.097 220 I CA 1.299 62.636 61.300 0.061 0.000 1.363 220 I CB -0.583 37.444 38.000 0.046 0.000 1.051 220 I HN -0.067 nan 8.210 nan 0.000 0.413 221 L N -0.178 121.111 121.223 0.109 0.000 2.079 221 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 221 L C 2.725 179.659 176.870 0.106 0.000 1.081 221 L CA 1.606 56.516 54.840 0.116 0.000 0.752 221 L CB -0.412 41.744 42.059 0.163 0.000 0.896 221 L HN 0.250 nan 8.230 nan 0.000 0.433 222 Y N 1.081 121.393 120.300 0.019 0.000 2.070 222 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 222 Y C 2.926 178.762 175.900 -0.106 0.000 1.148 222 Y CA 2.630 60.690 58.100 -0.067 0.000 1.125 222 Y CB -0.934 37.332 38.460 -0.323 0.000 0.975 222 Y HN 0.411 nan 8.280 nan 0.000 0.492 223 T N -1.167 113.228 114.554 -0.265 0.000 2.803 223 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 223 T C 1.990 176.520 174.700 -0.283 0.000 1.052 223 T CA 1.465 63.360 62.100 -0.341 0.000 1.136 223 T CB -1.004 67.781 68.868 -0.138 0.000 0.864 223 T HN 0.425 nan 8.240 nan 0.000 0.467 224 A N 2.447 125.164 122.820 -0.173 0.000 1.840 224 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 224 A C 2.741 180.236 177.584 -0.147 0.000 1.198 224 A CA 2.100 54.055 52.037 -0.136 0.000 0.608 224 A CB -1.215 17.758 19.000 -0.045 0.000 0.839 224 A HN 0.784 nan 8.150 nan 0.000 0.443 225 S N -0.438 115.193 115.700 -0.114 0.000 2.537 225 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 225 S C 1.833 176.331 174.600 -0.170 0.000 0.981 225 S CA 1.329 59.472 58.200 -0.096 0.000 0.948 225 S CB -0.323 62.854 63.200 -0.037 0.000 0.759 225 S HN 0.698 nan 8.310 nan 0.000 0.531 226 Q N 1.342 120.965 119.800 -0.295 0.000 2.033 226 Q HA 0.076 4.416 4.340 -0.000 0.000 0.196 226 Q C 2.357 178.195 176.000 -0.271 0.000 0.970 226 Q CA 0.997 56.593 55.803 -0.346 0.000 0.828 226 Q CB -0.564 27.847 28.738 -0.544 0.000 0.895 226 Q HN 0.628 nan 8.270 nan 0.000 0.440 227 A N 0.619 123.265 122.820 -0.291 0.000 1.892 227 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 227 A C 2.377 179.838 177.584 -0.206 0.000 1.188 227 A CA 1.737 53.581 52.037 -0.321 0.000 0.631 227 A CB -1.298 17.419 19.000 -0.472 0.000 0.822 227 A HN 0.672 nan 8.150 nan 0.000 0.447 228 C N -0.854 118.387 119.300 -0.098 0.000 2.413 228 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 228 C C 2.572 177.555 174.990 -0.012 0.000 1.265 228 C CA 1.072 60.115 59.018 0.042 0.000 1.752 228 C CB -1.576 26.186 27.740 0.036 0.000 1.998 228 C HN 0.625 nan 8.230 nan 0.000 0.489 229 L N 0.061 121.232 121.223 -0.086 0.000 2.201 229 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 229 L C 2.664 179.459 176.870 -0.124 0.000 1.105 229 L CA 1.343 56.130 54.840 -0.088 0.000 0.775 229 L CB -0.547 41.453 42.059 -0.098 0.000 0.913 229 L HN 0.508 nan 8.230 nan 0.000 0.440 230 Q N -1.315 118.343 119.800 -0.237 0.000 2.250 230 Q HA 0.023 4.362 4.340 -0.000 0.000 0.200 230 Q C 0.180 175.936 176.000 -0.407 0.000 0.941 230 Q CA 0.642 56.211 55.803 -0.390 0.000 0.872 230 Q CB 0.477 28.836 28.738 -0.633 0.000 0.965 230 Q HN 0.509 nan 8.270 nan 0.000 0.480 231 H N -0.658 118.461 119.070 0.081 0.000 2.317 231 H HA 0.226 4.782 4.556 -0.000 0.000 0.231 231 H C -2.035 173.361 175.328 0.112 0.000 1.442 231 H CA -2.303 53.821 56.048 0.127 0.000 1.336 231 H CB 0.728 30.656 29.762 0.277 0.000 1.533 231 H HN 0.082 nan 8.280 nan 0.000 0.522 232 P HA -0.143 nan 4.420 nan 0.000 0.219 232 P C 0.806 178.142 177.300 0.059 0.000 1.144 232 P CA 1.331 64.473 63.100 0.070 0.000 0.806 232 P CB 0.449 32.171 31.700 0.036 0.000 0.771 233 D N -1.518 118.918 120.400 0.059 0.000 2.368 233 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 233 D C -0.147 176.135 176.300 -0.029 0.000 1.112 233 D CA 0.259 54.267 54.000 0.014 0.000 0.834 233 D CB 0.532 41.336 40.800 0.007 0.000 0.953 233 D HN 0.044 nan 8.370 nan 0.000 0.505 234 V N 1.883 121.773 119.914 -0.041 0.000 2.247 234 V HA 0.235 4.355 4.120 -0.000 0.000 0.262 234 V C 1.565 177.561 176.094 -0.163 0.000 1.096 234 V CA -0.416 61.756 62.300 -0.213 0.000 0.895 234 V CB 0.601 32.079 31.823 -0.575 0.000 1.141 234 V HN 0.038 nan 8.190 nan 0.000 0.478 235 A N 4.005 126.763 122.820 -0.103 0.000 1.986 235 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 235 A C 2.381 179.933 177.584 -0.054 0.000 1.171 235 A CA 2.216 54.221 52.037 -0.052 0.000 0.640 235 A CB -0.280 18.694 19.000 -0.043 0.000 0.811 235 A HN 1.020 nan 8.150 nan 0.000 0.451 236 A N -1.197 121.544 122.820 -0.132 0.000 1.940 236 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 236 A C 2.058 179.665 177.584 0.038 0.000 1.176 236 A CA 1.759 53.739 52.037 -0.096 0.000 0.631 236 A CB -0.752 18.137 19.000 -0.184 0.000 0.814 236 A HN 0.591 nan 8.150 nan 0.000 0.446 237 Y N 0.227 120.535 120.300 0.014 0.000 2.200 237 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 237 Y C 2.312 178.218 175.900 0.010 0.000 1.137 237 Y CA 1.064 59.174 58.100 0.017 0.000 1.163 237 Y CB -0.677 37.802 38.460 0.031 0.000 0.988 237 Y HN 0.326 nan 8.280 nan 0.000 0.518 238 K N -0.035 120.466 120.400 0.167 0.000 2.026 238 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 238 K C 2.406 179.048 176.600 0.070 0.000 1.048 238 K CA 1.240 57.580 56.287 0.089 0.000 0.929 238 K CB -0.432 32.098 32.500 0.050 0.000 0.713 238 K HN 0.229 nan 8.250 nan 0.000 0.439 239 A N 2.001 124.859 122.820 0.063 0.000 1.883 239 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 239 A C 2.003 179.628 177.584 0.068 0.000 1.186 239 A CA 2.175 54.244 52.037 0.052 0.000 0.624 239 A CB -0.838 18.184 19.000 0.037 0.000 0.822 239 A HN 0.365 nan 8.150 nan 0.000 0.444 240 N N -0.343 118.411 118.700 0.089 0.000 2.043 240 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 240 N C 1.957 177.514 175.510 0.078 0.000 1.037 240 N CA 1.995 55.097 53.050 0.087 0.000 0.851 240 N CB -0.364 38.190 38.487 0.113 0.000 1.027 240 N HN 0.494 nan 8.380 nan 0.000 0.422 241 R N 0.341 120.888 120.500 0.078 0.000 2.112 241 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 241 R C 0.965 177.327 176.300 0.104 0.000 1.137 241 R CA 2.214 58.356 56.100 0.070 0.000 0.944 241 R CB -0.527 29.802 30.300 0.047 0.000 0.857 241 R HN 0.382 nan 8.270 nan 0.000 0.435 242 D N 0.585 121.039 120.400 0.090 0.000 2.218 242 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 242 D C 2.022 178.421 176.300 0.165 0.000 0.976 242 D CA 0.908 54.981 54.000 0.122 0.000 0.853 242 D CB -0.103 40.734 40.800 0.062 0.000 0.939 242 D HN 0.349 nan 8.370 nan 0.000 0.481 243 L N 0.396 121.684 121.223 0.110 0.000 2.093 243 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 243 L C 2.472 179.391 176.870 0.083 0.000 1.085 243 L CA 0.547 55.440 54.840 0.088 0.000 0.755 243 L CB -0.120 41.975 42.059 0.062 0.000 0.904 243 L HN -0.008 nan 8.230 nan 0.000 0.435 244 I N -1.441 119.184 120.570 0.091 0.000 2.252 244 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 244 I C 2.501 178.663 176.117 0.075 0.000 1.102 244 I CA 1.303 62.647 61.300 0.073 0.000 1.385 244 I CB -0.339 37.707 38.000 0.076 0.000 1.064 244 I HN 0.217 nan 8.210 nan 0.000 0.414 245 Y N 2.082 122.399 120.300 0.027 0.000 2.145 245 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 245 Y C 2.500 178.413 175.900 0.022 0.000 1.145 245 Y CA 1.653 59.770 58.100 0.027 0.000 1.148 245 Y CB -0.190 38.286 38.460 0.026 0.000 0.981 245 Y HN -0.064 nan 8.280 nan 0.000 0.507 246 K N -0.025 120.400 120.400 0.041 0.000 2.009 246 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 246 K C 2.166 178.691 176.600 -0.124 0.000 1.049 246 K CA 2.216 58.479 56.287 -0.040 0.000 0.929 246 K CB -0.257 32.290 32.500 0.079 0.000 0.714 246 K HN 0.517 nan 8.250 nan 0.000 0.440 247 Q N 0.390 120.152 119.800 -0.064 0.000 2.084 247 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 247 Q C 2.152 178.095 176.000 -0.095 0.000 0.978 247 Q CA 1.066 56.834 55.803 -0.058 0.000 0.844 247 Q CB -0.137 28.588 28.738 -0.022 0.000 0.898 247 Q HN 0.160 nan 8.270 nan 0.000 0.426 248 L N 0.993 122.136 121.223 -0.133 0.000 2.017 248 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 248 L C 2.418 179.171 176.870 -0.194 0.000 1.073 248 L CA 1.993 56.748 54.840 -0.141 0.000 0.745 248 L CB -0.603 41.374 42.059 -0.136 0.000 0.894 248 L HN 0.174 nan 8.230 nan 0.000 0.432 249 Q N -0.507 119.090 119.800 -0.339 0.000 2.124 249 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 249 Q C 2.278 178.184 176.000 -0.156 0.000 0.977 249 Q CA 2.147 57.770 55.803 -0.299 0.000 0.850 249 Q CB -0.408 28.068 28.738 -0.436 0.000 0.901 249 Q HN 0.670 nan 8.270 nan 0.000 0.429 250 Q N -0.986 118.736 119.800 -0.130 0.000 2.084 250 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 250 Q C 1.857 177.821 176.000 -0.059 0.000 0.978 250 Q CA 1.589 57.347 55.803 -0.074 0.000 0.844 250 Q CB -0.330 28.375 28.738 -0.055 0.000 0.898 250 Q HN 0.501 nan 8.270 nan 0.000 0.426 251 A N -0.111 122.671 122.820 -0.063 0.000 1.902 251 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 251 A C 2.220 179.776 177.584 -0.046 0.000 1.181 251 A CA 1.516 53.525 52.037 -0.046 0.000 0.623 251 A CB -0.815 18.159 19.000 -0.043 0.000 0.818 251 A HN 0.310 nan 8.150 nan 0.000 0.443 252 V N -0.159 119.719 119.914 -0.060 0.000 2.287 252 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 252 V C 2.755 178.823 176.094 -0.044 0.000 1.053 252 V CA 2.580 64.848 62.300 -0.053 0.000 1.027 252 V CB -1.220 30.564 31.823 -0.064 0.000 0.646 252 V HN 0.625 nan 8.190 nan 0.000 0.447 253 T N 0.009 114.536 114.554 -0.045 0.000 2.867 253 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 253 T C 1.865 176.549 174.700 -0.027 0.000 1.057 253 T CA 1.285 63.365 62.100 -0.033 0.000 1.136 253 T CB -0.532 68.318 68.868 -0.030 0.000 0.874 253 T HN 0.630 nan 8.240 nan 0.000 0.466 254 G N 1.347 110.130 108.800 -0.028 0.000 2.418 254 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 254 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 254 G C 1.515 176.403 174.900 -0.020 0.000 1.158 254 G CA 0.360 45.447 45.100 -0.021 0.000 0.771 254 G HN 0.470 nan 8.290 nan 0.000 0.545 255 I N 0.679 121.235 120.570 -0.023 0.000 2.179 255 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 255 I C 3.031 179.135 176.117 -0.021 0.000 1.088 255 I CA 1.399 62.686 61.300 -0.022 0.000 1.357 255 I CB -0.267 37.718 38.000 -0.026 0.000 1.051 255 I HN 0.289 nan 8.210 nan 0.000 0.409 256 S N 0.961 116.647 115.700 -0.024 0.000 2.370 256 S HA -0.262 4.208 4.470 -0.000 0.000 0.226 256 S C 1.833 176.424 174.600 -0.015 0.000 1.033 256 S CA 2.296 60.482 58.200 -0.023 0.000 1.011 256 S CB -0.427 62.757 63.200 -0.027 0.000 0.852 256 S HN 0.447 nan 8.310 nan 0.000 0.457 257 N N 1.033 119.725 118.700 -0.013 0.000 2.084 257 N HA 0.030 4.770 4.740 -0.000 0.000 0.190 257 N C 1.750 177.257 175.510 -0.006 0.000 1.030 257 N CA 1.677 54.722 53.050 -0.008 0.000 0.849 257 N CB -0.604 37.877 38.487 -0.009 0.000 1.012 257 N HN 0.429 nan 8.380 nan 0.000 0.423 258 A N 0.303 123.118 122.820 -0.008 0.000 1.898 258 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 258 A C 2.310 179.891 177.584 -0.005 0.000 1.181 258 A CA 1.634 53.667 52.037 -0.006 0.000 0.620 258 A CB -1.237 17.758 19.000 -0.008 0.000 0.819 258 A HN 0.415 nan 8.150 nan 0.000 0.442 259 A N -0.568 122.248 122.820 -0.007 0.000 2.032 259 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 259 A C 1.813 179.397 177.584 -0.000 0.000 1.165 259 A CA 1.682 53.715 52.037 -0.005 0.000 0.645 259 A CB -0.474 18.520 19.000 -0.010 0.000 0.807 259 A HN 0.677 nan 8.150 nan 0.000 0.453 260 Q N -1.016 118.785 119.800 0.001 0.000 2.217 260 Q HA 0.473 4.813 4.340 -0.000 0.000 0.226 260 Q C 1.500 177.503 176.000 0.005 0.000 0.875 260 Q CA 0.119 55.925 55.803 0.006 0.000 0.974 260 Q CB 0.229 28.973 28.738 0.009 0.000 1.079 260 Q HN 0.650 nan 8.270 nan 0.000 0.463 261 A N 0.554 123.375 122.820 0.003 0.000 1.831 261 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 261 A C 1.498 179.084 177.584 0.003 0.000 1.223 261 A CA 1.057 53.095 52.037 0.002 0.000 0.604 261 A CB -0.514 18.486 19.000 0.000 0.000 0.878 261 A HN 0.341 nan 8.150 nan 0.000 0.450 262 T N 0.000 114.555 114.554 0.002 0.000 3.816 262 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 262 T CA 0.000 62.101 62.100 0.002 0.000 1.349 262 T CB 0.000 68.868 68.868 0.001 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658