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 2d39_1_B DATA FIRST_RESID 114 DATA SEQUENCE FPRNcKDLLD RGYFLSGWHT IYLPDCRPLT VLcDMDTDGG GWTVFQRRMD DATA SEQUENCE GSVDFYRDWA AYKQGFGSQL GEFWLGNDNI HALTAQGSSE LRVDLVDFEG DATA SEQUENCE NHQFAKYKSF KVADEAEKYK LVLGAFVGGS AGNSLTGHNN NFFSTKDQDN DATA SEQUENCE DVSSSNcAEK FQGAWWYADc HASNLNGLYL XXXXXXXANG INWSXXXXXX DATA SEQUENCE YSYKVSEMKV RPA 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 114 F HA 0.000 nan 4.527 nan 0.000 0.279 114 F C 0.000 175.810 175.800 0.017 0.000 0.967 114 F CA 0.000 57.930 58.000 -0.117 0.000 1.383 114 F CB 0.000 38.960 39.000 -0.066 0.000 1.145 115 P HA 0.141 nan 4.420 nan 0.000 0.264 115 P C 0.334 177.754 177.300 0.199 0.000 1.193 115 P CA 0.398 63.608 63.100 0.183 0.000 0.763 115 P CB 0.891 32.656 31.700 0.108 0.000 0.810 116 R N 2.089 122.657 120.500 0.113 0.000 2.334 116 R HA 0.154 4.494 4.340 -0.000 0.000 0.212 116 R C 0.389 176.707 176.300 0.031 0.000 0.897 116 R CA 0.160 56.313 56.100 0.088 0.000 1.056 116 R CB -0.340 29.997 30.300 0.061 0.000 1.046 116 R HN 0.710 nan 8.270 nan 0.000 0.513 117 N N -3.254 115.452 118.700 0.009 0.000 3.356 117 N HA 0.000 4.740 4.740 -0.000 0.000 0.246 117 N C 0.088 175.572 175.510 -0.043 0.000 1.480 117 N CA -0.635 52.403 53.050 -0.021 0.000 0.877 117 N CB 0.004 38.475 38.487 -0.028 0.000 1.431 117 N HN -0.265 nan 8.380 nan 0.000 0.500 118 c N -0.908 117.661 118.600 -0.053 0.000 2.432 118 c HA 0.064 4.634 4.570 -0.000 0.000 0.282 118 c C 2.251 176.294 174.090 -0.078 0.000 1.388 118 c CA 1.029 57.317 56.329 -0.067 0.000 1.777 118 c CB -1.252 41.231 42.510 -0.045 0.000 1.882 118 c HN 0.834 nan 8.230 nan 0.000 0.520 119 K N 1.757 122.100 120.400 -0.095 0.000 2.097 119 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 119 K C 1.423 177.987 176.600 -0.060 0.000 1.050 119 K CA 1.703 57.925 56.287 -0.109 0.000 0.938 119 K CB -0.499 31.916 32.500 -0.141 0.000 0.718 119 K HN 0.353 nan 8.250 nan 0.000 0.442 120 D N 0.330 120.705 120.400 -0.041 0.000 2.117 120 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 120 D C 1.918 178.223 176.300 0.009 0.000 0.982 120 D CA 1.098 55.093 54.000 -0.009 0.000 0.828 120 D CB -0.072 40.736 40.800 0.012 0.000 0.967 120 D HN 0.210 nan 8.370 nan 0.000 0.464 121 L N 0.208 121.410 121.223 -0.034 0.000 2.056 121 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 121 L C 2.465 179.402 176.870 0.112 0.000 1.078 121 L CA 0.456 55.263 54.840 -0.055 0.000 0.749 121 L CB -0.388 41.466 42.059 -0.342 0.000 0.901 121 L HN 0.059 nan 8.230 nan 0.000 0.433 122 L N 0.087 121.336 121.223 0.044 0.000 2.012 122 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 122 L C 1.927 178.841 176.870 0.074 0.000 1.073 122 L CA 1.944 56.828 54.840 0.073 0.000 0.748 122 L CB -0.642 41.424 42.059 0.012 0.000 0.891 122 L HN 0.207 nan 8.230 nan 0.000 0.431 123 D N -0.444 119.979 120.400 0.038 0.000 2.309 123 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 123 D C 1.740 178.066 176.300 0.043 0.000 0.968 123 D CA 0.906 54.921 54.000 0.024 0.000 0.882 123 D CB -0.048 40.752 40.800 0.001 0.000 0.918 123 D HN 0.402 nan 8.370 nan 0.000 0.503 124 R N -1.004 119.553 120.500 0.094 0.000 2.427 124 R HA 0.322 4.662 4.340 -0.000 0.000 0.262 124 R C 1.056 177.378 176.300 0.036 0.000 0.943 124 R CA 0.356 56.515 56.100 0.098 0.000 1.081 124 R CB 0.817 31.222 30.300 0.175 0.000 1.166 124 R HN 0.105 nan 8.270 nan 0.000 0.534 125 G N -0.290 108.531 108.800 0.034 0.000 2.184 125 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.206 125 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.206 125 G C -0.379 174.518 174.900 -0.004 0.000 0.995 125 G CA -0.617 44.462 45.100 -0.035 0.000 0.651 125 G HN 0.279 nan 8.290 nan 0.000 0.511 126 Y N 1.793 122.140 120.300 0.077 0.000 2.613 126 Y HA 0.451 5.001 4.550 -0.000 0.000 0.354 126 Y C 1.539 177.491 175.900 0.087 0.000 1.063 126 Y CA -0.435 57.681 58.100 0.026 0.000 1.384 126 Y CB -0.238 38.093 38.460 -0.215 0.000 1.199 126 Y HN 0.290 nan 8.280 nan 0.000 0.517 127 F N -0.471 119.523 119.950 0.073 0.000 2.754 127 F HA 0.324 4.851 4.527 -0.000 0.000 0.297 127 F C -0.296 175.550 175.800 0.076 0.000 1.122 127 F CA -0.383 57.650 58.000 0.056 0.000 1.400 127 F CB -0.305 38.705 39.000 0.016 0.000 1.117 127 F HN 0.054 nan 8.300 nan 0.000 0.587 128 L N 1.050 121.944 121.223 -0.548 0.000 2.322 128 L HA 0.405 4.745 4.340 -0.000 0.000 0.279 128 L C 0.471 177.288 176.870 -0.089 0.000 1.036 128 L CA -0.956 53.677 54.840 -0.345 0.000 0.807 128 L CB 1.541 43.307 42.059 -0.489 0.000 1.226 128 L HN -0.070 nan 8.230 nan 0.000 0.433 129 S N 0.988 116.660 115.700 -0.046 0.000 2.568 129 S HA 0.587 5.057 4.470 -0.000 0.000 0.282 129 S C 0.363 174.933 174.600 -0.050 0.000 1.338 129 S CA 0.103 58.286 58.200 -0.028 0.000 1.045 129 S CB 1.149 64.330 63.200 -0.031 0.000 0.873 129 S HN 0.910 nan 8.310 nan 0.000 0.516 130 G N 0.711 109.444 108.800 -0.112 0.000 2.313 130 G HA2 0.341 4.301 3.960 -0.000 0.000 0.296 130 G HA3 0.341 4.301 3.960 -0.000 0.000 0.296 130 G C -2.223 172.430 174.900 -0.412 0.000 1.356 130 G CA -1.129 43.855 45.100 -0.193 0.000 0.833 130 G HN 0.558 nan 8.290 nan 0.000 0.552 131 W N 0.955 122.025 121.300 -0.384 0.000 2.315 131 W HA 0.744 5.404 4.660 -0.000 0.000 0.316 131 W C 0.405 176.531 176.519 -0.655 0.000 1.211 131 W CA 0.207 57.322 57.345 -0.385 0.000 1.201 131 W CB 0.986 30.275 29.460 -0.286 0.000 1.184 131 W HN 0.439 nan 8.180 nan 0.000 0.544 132 H N 0.554 119.632 119.070 0.012 0.000 3.016 132 H HA 0.313 4.869 4.556 -0.000 0.000 0.362 132 H C -0.783 174.487 175.328 -0.096 0.000 1.233 132 H CA -0.881 55.111 56.048 -0.093 0.000 1.124 132 H CB 1.771 31.381 29.762 -0.254 0.000 1.850 132 H HN 0.041 nan 8.280 nan 0.000 0.549 133 T N 3.455 118.015 114.554 0.010 0.000 2.771 133 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 133 T C 0.858 175.447 174.700 -0.184 0.000 0.954 133 T CA -0.497 61.524 62.100 -0.131 0.000 1.045 133 T CB -0.114 68.650 68.868 -0.173 0.000 0.917 133 T HN 0.386 nan 8.240 nan 0.000 0.484 134 I N -0.399 120.017 120.570 -0.258 0.000 3.067 134 I HA 0.722 4.892 4.170 -0.000 0.000 0.312 134 I C -1.520 174.360 176.117 -0.395 0.000 1.073 134 I CA -1.598 59.604 61.300 -0.164 0.000 1.016 134 I CB 1.831 39.792 38.000 -0.064 0.000 1.227 134 I HN 0.379 nan 8.210 nan 0.000 0.456 135 Y N 2.597 122.891 120.300 -0.010 0.000 2.328 135 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 135 Y C 0.032 175.929 175.900 -0.004 0.000 0.960 135 Y CA -0.641 57.455 58.100 -0.007 0.000 1.134 135 Y CB 1.560 40.018 38.460 -0.004 0.000 1.166 135 Y HN 0.372 nan 8.280 nan 0.000 0.464 136 L N 4.911 126.177 121.223 0.071 0.000 2.475 136 L HA 0.183 4.523 4.340 -0.000 0.000 0.250 136 L C -1.286 175.621 176.870 0.061 0.000 1.224 136 L CA -1.599 53.264 54.840 0.039 0.000 0.821 136 L CB 0.237 42.300 42.059 0.008 0.000 1.141 136 L HN 0.403 nan 8.230 nan 0.000 0.494 137 P HA -0.181 nan 4.420 nan 0.000 0.216 137 P C 0.524 177.850 177.300 0.043 0.000 1.150 137 P CA 1.274 64.391 63.100 0.029 0.000 0.843 137 P CB -0.041 31.661 31.700 0.003 0.000 0.787 138 D N -2.309 118.118 120.400 0.045 0.000 2.352 138 D HA -0.045 4.595 4.640 -0.000 0.000 0.232 138 D C 0.380 176.718 176.300 0.064 0.000 1.055 138 D CA -0.227 53.803 54.000 0.050 0.000 0.891 138 D CB -1.380 39.448 40.800 0.047 0.000 0.897 138 D HN 0.111 nan 8.370 nan 0.000 0.529 139 C N -0.073 119.281 119.300 0.089 0.000 4.784 139 C HA -0.210 4.250 4.460 -0.000 0.000 0.261 139 C C 0.790 175.893 174.990 0.189 0.000 1.492 139 C CA 0.366 59.468 59.018 0.140 0.000 1.622 139 C CB -2.648 25.144 27.740 0.087 0.000 1.855 139 C HN 0.701 nan 8.230 nan 0.000 0.662 140 R N 2.085 122.651 120.500 0.108 0.000 2.490 140 R HA 0.500 4.840 4.340 -0.000 0.000 0.280 140 R C -2.326 173.971 176.300 -0.004 0.000 1.077 140 R CA -0.788 55.353 56.100 0.068 0.000 1.065 140 R CB 0.294 30.610 30.300 0.028 0.000 1.003 140 R HN 0.335 nan 8.270 nan 0.000 0.470 141 P HA 0.109 nan 4.420 nan 0.000 0.275 141 P C -1.223 175.925 177.300 -0.253 0.000 1.228 141 P CA -0.443 62.411 63.100 -0.411 0.000 0.786 141 P CB 1.125 32.596 31.700 -0.381 0.000 0.927 142 L N 2.195 123.247 121.223 -0.285 0.000 2.470 142 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 142 L C -0.645 176.148 176.870 -0.129 0.000 0.964 142 L CA -0.079 54.668 54.840 -0.154 0.000 0.839 142 L CB 1.976 43.972 42.059 -0.105 0.000 1.276 142 L HN 0.229 nan 8.230 nan 0.000 0.403 143 T N 4.730 119.245 114.554 -0.064 0.000 2.749 143 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 143 T C -0.161 174.645 174.700 0.177 0.000 0.936 143 T CA -0.157 61.961 62.100 0.029 0.000 1.060 143 T CB 0.603 69.476 68.868 0.008 0.000 0.904 143 T HN 0.568 nan 8.240 nan 0.000 0.500 144 V N 2.034 122.014 119.914 0.111 0.000 3.074 144 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 144 V C -0.695 175.066 176.094 -0.556 0.000 1.117 144 V CA -1.494 60.750 62.300 -0.094 0.000 1.014 144 V CB 1.827 33.582 31.823 -0.112 0.000 1.057 144 V HN 0.609 nan 8.190 nan 0.000 0.438 145 L N 2.918 123.410 121.223 -1.218 0.000 2.260 145 L HA 0.639 4.979 4.340 -0.000 0.000 0.289 145 L C -0.229 176.315 176.870 -0.544 0.000 1.057 145 L CA 0.191 54.184 54.840 -1.411 0.000 0.811 145 L CB 0.118 41.209 42.059 -1.614 0.000 1.184 145 L HN 0.930 nan 8.230 nan 0.000 0.429 146 c N 4.029 122.418 118.600 -0.352 0.000 2.307 146 c HA 0.378 4.948 4.570 -0.000 0.000 0.340 146 c C 0.010 174.061 174.090 -0.065 0.000 1.275 146 c CA -0.772 55.487 56.329 -0.116 0.000 1.811 146 c CB 0.499 43.007 42.510 -0.004 0.000 2.372 146 c HN 0.735 nan 8.230 nan 0.000 0.531 147 D N 3.783 124.196 120.400 0.022 0.000 2.396 147 D HA 0.249 4.889 4.640 -0.000 0.000 0.225 147 D C 0.508 176.888 176.300 0.132 0.000 1.121 147 D CA -0.285 53.751 54.000 0.060 0.000 0.853 147 D CB 0.741 41.583 40.800 0.070 0.000 1.043 147 D HN 0.353 nan 8.370 nan 0.000 0.500 148 M N 2.239 121.888 119.600 0.081 0.000 2.428 148 M HA 0.062 4.542 4.480 -0.000 0.000 0.239 148 M C 0.898 177.258 176.300 0.101 0.000 1.121 148 M CA 0.063 55.418 55.300 0.091 0.000 1.019 148 M CB -0.012 32.634 32.600 0.077 0.000 1.485 148 M HN 0.357 nan 8.290 nan 0.000 0.484 149 D N 0.467 120.921 120.400 0.090 0.000 2.566 149 D HA 0.036 4.676 4.640 -0.000 0.000 0.253 149 D C -0.099 176.238 176.300 0.061 0.000 0.992 149 D CA 0.826 54.865 54.000 0.066 0.000 0.940 149 D CB 0.486 41.305 40.800 0.033 0.000 1.095 149 D HN 0.099 nan 8.370 nan 0.000 0.480 150 T N 1.915 116.496 114.554 0.045 0.000 2.867 150 T HA 0.035 4.385 4.350 -0.000 0.000 0.297 150 T C -0.050 174.709 174.700 0.098 0.000 0.989 150 T CA 0.170 62.253 62.100 -0.028 0.000 1.159 150 T CB 0.505 69.258 68.868 -0.192 0.000 0.928 150 T HN 0.165 nan 8.240 nan 0.000 0.538 151 D N 2.067 122.472 120.400 0.007 0.000 2.802 151 D HA -0.199 4.440 4.640 -0.000 0.000 0.229 151 D C 1.251 177.700 176.300 0.249 0.000 1.203 151 D CA 1.940 55.992 54.000 0.087 0.000 0.712 151 D CB -1.293 39.510 40.800 0.005 0.000 0.973 151 D HN 1.122 nan 8.370 nan 0.000 0.407 152 G N -0.718 108.156 108.800 0.124 0.000 2.225 152 G HA2 0.053 4.013 3.960 -0.000 0.000 0.254 152 G HA3 0.053 4.013 3.960 -0.000 0.000 0.254 152 G C 1.448 176.375 174.900 0.045 0.000 0.988 152 G CA 0.686 45.823 45.100 0.062 0.000 0.625 152 G HN 1.910 nan 8.290 nan 0.000 0.527 153 G N -0.969 107.925 108.800 0.157 0.000 2.855 153 G HA2 0.436 4.396 3.960 -0.000 0.000 0.352 153 G HA3 0.436 4.396 3.960 -0.000 0.000 0.352 153 G C 1.565 176.389 174.900 -0.127 0.000 1.415 153 G CA 1.310 46.484 45.100 0.123 0.000 0.871 153 G HN 2.561 nan 8.290 nan 0.000 0.543 154 G N -2.411 106.344 108.800 -0.075 0.000 2.136 154 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.242 154 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.242 154 G C 0.321 175.067 174.900 -0.257 0.000 0.989 154 G CA 0.948 45.938 45.100 -0.183 0.000 0.682 154 G HN 1.523 nan 8.290 nan 0.000 0.522 155 W N 0.513 121.789 121.300 -0.041 0.000 2.315 155 W HA 0.599 5.259 4.660 -0.000 0.000 0.316 155 W C 0.565 177.051 176.519 -0.055 0.000 1.211 155 W CA -0.372 56.948 57.345 -0.043 0.000 1.201 155 W CB 1.169 30.592 29.460 -0.063 0.000 1.184 155 W HN 0.026 nan 8.180 nan 0.000 0.544 156 T N 3.209 117.886 114.554 0.205 0.000 2.738 156 T HA 0.288 4.638 4.350 -0.000 0.000 0.298 156 T C -0.214 174.569 174.700 0.138 0.000 0.962 156 T CA -0.603 61.559 62.100 0.103 0.000 0.972 156 T CB 0.281 69.199 68.868 0.083 0.000 0.928 156 T HN 0.086 nan 8.240 nan 0.000 0.474 157 V N 6.042 125.974 119.914 0.030 0.000 2.455 157 V HA 0.193 4.313 4.120 -0.000 0.000 0.273 157 V C 0.735 176.904 176.094 0.126 0.000 1.045 157 V CA -0.173 62.122 62.300 -0.008 0.000 0.976 157 V CB -0.334 31.470 31.823 -0.033 0.000 0.993 157 V HN 0.964 nan 8.190 nan 0.000 0.475 158 F N 1.387 121.325 119.950 -0.021 0.000 2.704 158 F HA 0.489 5.016 4.527 -0.000 0.000 0.304 158 F C 0.548 176.170 175.800 -0.296 0.000 1.094 158 F CA -0.137 57.806 58.000 -0.096 0.000 1.275 158 F CB 0.402 39.244 39.000 -0.262 0.000 1.073 158 F HN 0.439 nan 8.300 nan 0.000 0.586 159 Q N 1.996 121.400 119.800 -0.659 0.000 2.309 159 Q HA 0.440 4.780 4.340 -0.000 0.000 0.273 159 Q C -1.729 173.886 176.000 -0.642 0.000 1.040 159 Q CA -0.524 54.964 55.803 -0.525 0.000 0.834 159 Q CB 2.811 31.498 28.738 -0.085 0.000 1.345 159 Q HN 0.551 nan 8.270 nan 0.000 0.414 160 R N 2.970 123.039 120.500 -0.718 0.000 2.522 160 R HA 0.523 4.863 4.340 -0.000 0.000 0.283 160 R C -1.315 174.859 176.300 -0.210 0.000 1.074 160 R CA -0.518 55.301 56.100 -0.468 0.000 0.925 160 R CB 1.233 31.236 30.300 -0.495 0.000 1.205 160 R HN 0.542 nan 8.270 nan 0.000 0.436 161 R N 4.771 125.189 120.500 -0.137 0.000 2.750 161 R HA 0.458 4.798 4.340 -0.000 0.000 0.281 161 R C 0.379 176.682 176.300 0.005 0.000 0.972 161 R CA -0.662 55.398 56.100 -0.066 0.000 0.912 161 R CB 1.921 32.182 30.300 -0.066 0.000 1.187 161 R HN 0.901 nan 8.270 nan 0.000 0.464 162 M N -1.566 118.044 119.600 0.017 0.000 1.837 162 M HA 0.234 4.714 4.480 -0.000 0.000 0.365 162 M C -0.515 175.753 176.300 -0.054 0.000 0.826 162 M CA 0.147 55.458 55.300 0.018 0.000 1.170 162 M CB 0.708 33.309 32.600 0.003 0.000 2.310 162 M HN 0.378 nan 8.290 nan 0.000 0.814 163 D N -0.218 119.971 120.400 -0.352 0.000 2.475 163 D HA 0.269 4.908 4.640 -0.000 0.000 0.306 163 D C 1.143 176.862 176.300 -0.969 0.000 1.304 163 D CA 0.678 54.371 54.000 -0.511 0.000 0.862 163 D CB 0.127 40.824 40.800 -0.172 0.000 1.306 163 D HN 0.550 nan 8.370 nan 0.000 0.494 164 G N 0.824 108.899 108.800 -1.209 0.000 2.143 164 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 164 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 164 G C 1.158 175.946 174.900 -0.186 0.000 0.991 164 G CA 0.999 45.669 45.100 -0.717 0.000 0.689 164 G HN 0.862 nan 8.290 nan 0.000 0.522 165 S N -1.795 113.833 115.700 -0.120 0.000 2.453 165 S HA 0.364 4.834 4.470 -0.000 0.000 0.231 165 S C 0.932 175.587 174.600 0.090 0.000 1.005 165 S CA 0.964 59.164 58.200 -0.001 0.000 0.949 165 S CB 0.487 63.692 63.200 0.007 0.000 0.774 165 S HN 0.905 nan 8.310 nan 0.000 0.510 166 V N 2.764 122.787 119.914 0.183 0.000 2.435 166 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 166 V C -0.417 175.911 176.094 0.390 0.000 1.030 166 V CA -0.992 61.486 62.300 0.297 0.000 0.881 166 V CB 1.534 33.630 31.823 0.456 0.000 0.983 166 V HN 0.268 nan 8.190 nan 0.000 0.445 167 D N 2.665 123.201 120.400 0.226 0.000 2.339 167 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 167 D C 0.081 176.470 176.300 0.148 0.000 1.214 167 D CA 0.094 54.211 54.000 0.196 0.000 0.877 167 D CB 0.808 41.645 40.800 0.062 0.000 1.111 167 D HN 0.365 nan 8.370 nan 0.000 0.478 168 F N 2.673 122.710 119.950 0.144 0.000 2.695 168 F HA 0.120 4.647 4.527 -0.000 0.000 0.303 168 F C 0.458 176.405 175.800 0.245 0.000 1.091 168 F CA -0.415 57.711 58.000 0.209 0.000 1.300 168 F CB -0.134 39.113 39.000 0.413 0.000 1.071 168 F HN 0.405 nan 8.300 nan 0.000 0.578 169 Y N 3.542 123.954 120.300 0.187 0.000 2.623 169 Y HA 0.322 4.872 4.550 -0.000 0.000 0.341 169 Y C 0.353 176.285 175.900 0.055 0.000 1.292 169 Y CA -0.727 57.465 58.100 0.154 0.000 1.840 169 Y CB -0.857 37.672 38.460 0.115 0.000 1.865 169 Y HN -0.081 nan 8.280 nan 0.000 0.440 170 R N 1.451 121.914 120.500 -0.061 0.000 2.902 170 R HA 0.327 4.667 4.340 -0.000 0.000 0.258 170 R C -0.380 175.918 176.300 -0.003 0.000 1.071 170 R CA -0.992 54.996 56.100 -0.187 0.000 1.024 170 R CB 0.969 30.952 30.300 -0.528 0.000 1.184 170 R HN 0.454 nan 8.270 nan 0.000 0.492 171 D N -0.721 119.676 120.400 -0.005 0.000 2.433 171 D HA -0.081 4.559 4.640 -0.000 0.000 0.255 171 D C 0.763 177.243 176.300 0.300 0.000 1.226 171 D CA -0.608 53.461 54.000 0.116 0.000 1.015 171 D CB 0.444 41.293 40.800 0.082 0.000 1.091 171 D HN 0.526 nan 8.370 nan 0.000 0.527 172 W N 0.199 121.586 121.300 0.145 0.000 2.338 172 W HA -0.246 4.413 4.660 -0.000 0.000 0.304 172 W C 1.824 178.483 176.519 0.234 0.000 1.212 172 W CA 2.154 59.632 57.345 0.221 0.000 1.264 172 W CB -0.417 29.141 29.460 0.163 0.000 1.142 172 W HN 0.520 nan 8.180 nan 0.000 0.512 173 A N 0.801 123.823 122.820 0.336 0.000 1.902 173 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 173 A C 2.171 179.828 177.584 0.122 0.000 1.181 173 A CA 2.750 54.915 52.037 0.213 0.000 0.623 173 A CB -1.316 17.791 19.000 0.179 0.000 0.818 173 A HN 0.298 nan 8.150 nan 0.000 0.443 174 A N -1.520 121.362 122.820 0.103 0.000 1.877 174 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 174 A C 2.102 179.774 177.584 0.147 0.000 1.186 174 A CA 1.591 53.668 52.037 0.066 0.000 0.620 174 A CB -0.855 18.067 19.000 -0.130 0.000 0.822 174 A HN 0.571 nan 8.150 nan 0.000 0.443 175 Y N 0.094 120.457 120.300 0.105 0.000 2.352 175 Y HA -0.160 4.390 4.550 -0.000 0.000 0.292 175 Y C 2.420 178.261 175.900 -0.099 0.000 1.136 175 Y CA 1.862 59.978 58.100 0.027 0.000 1.227 175 Y CB -0.054 38.322 38.460 -0.141 0.000 0.991 175 Y HN 0.390 nan 8.280 nan 0.000 0.545 176 K N 0.397 120.744 120.400 -0.089 0.000 2.025 176 K HA -0.275 4.045 4.320 -0.000 0.000 0.207 176 K C 2.141 178.722 176.600 -0.032 0.000 1.049 176 K CA 1.893 58.079 56.287 -0.168 0.000 0.933 176 K CB -0.123 32.353 32.500 -0.040 0.000 0.714 176 K HN 0.366 nan 8.250 nan 0.000 0.438 177 Q N -0.502 119.324 119.800 0.043 0.000 2.250 177 Q HA 0.100 4.440 4.340 -0.000 0.000 0.200 177 Q C -0.042 175.984 176.000 0.043 0.000 0.941 177 Q CA 0.822 56.653 55.803 0.047 0.000 0.872 177 Q CB 0.514 29.288 28.738 0.061 0.000 0.965 177 Q HN 0.438 nan 8.270 nan 0.000 0.480 178 G N -0.308 108.551 108.800 0.099 0.000 2.539 178 G HA2 0.122 4.082 3.960 -0.000 0.000 0.686 178 G HA3 0.122 4.082 3.960 -0.000 0.000 0.686 178 G C -0.878 174.071 174.900 0.082 0.000 1.258 178 G CA -0.463 44.659 45.100 0.036 0.000 0.846 178 G HN 0.550 nan 8.290 nan 0.000 0.647 179 F N -1.466 118.492 119.950 0.013 0.000 2.770 179 F HA 0.926 5.453 4.527 -0.000 0.000 0.313 179 F C 0.573 176.374 175.800 0.002 0.000 1.154 179 F CA -0.019 57.945 58.000 -0.059 0.000 0.923 179 F CB 1.026 39.913 39.000 -0.187 0.000 1.301 179 F HN 2.513 nan 8.300 nan 0.000 0.449 180 G N 0.533 109.494 108.800 0.269 0.000 2.352 180 G HA2 0.442 4.402 3.960 -0.000 0.000 0.324 180 G HA3 0.442 4.402 3.960 -0.000 0.000 0.324 180 G C -1.515 173.466 174.900 0.134 0.000 1.249 180 G CA -0.400 44.848 45.100 0.247 0.000 1.053 180 G HN 1.754 nan 8.290 nan 0.000 0.492 181 S N -1.197 114.600 115.700 0.160 0.000 2.538 181 S HA 0.574 5.044 4.470 -0.000 0.000 0.288 181 S C 0.906 175.473 174.600 -0.056 0.000 1.108 181 S CA 0.321 58.524 58.200 0.006 0.000 0.971 181 S CB 1.881 65.097 63.200 0.028 0.000 1.041 181 S HN 0.693 nan 8.310 nan 0.000 0.483 182 Q N 2.698 122.231 119.800 -0.445 0.000 2.291 182 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 182 Q C 1.260 177.128 176.000 -0.221 0.000 0.976 182 Q CA 1.202 56.466 55.803 -0.898 0.000 0.875 182 Q CB -0.202 27.443 28.738 -1.823 0.000 0.927 182 Q HN 0.716 nan 8.270 nan 0.000 0.450 183 L N -0.969 120.183 121.223 -0.118 0.000 2.554 183 L HA 0.090 4.430 4.340 -0.000 0.000 0.226 183 L C 1.199 178.142 176.870 0.123 0.000 1.137 183 L CA 0.383 55.233 54.840 0.017 0.000 0.863 183 L CB 0.077 42.121 42.059 -0.025 0.000 0.985 183 L HN 0.220 nan 8.230 nan 0.000 0.451 184 G N -0.870 108.046 108.800 0.194 0.000 3.508 184 G HA2 0.200 4.159 3.960 -0.000 0.000 0.172 184 G HA3 0.200 4.159 3.960 -0.000 0.000 0.172 184 G C -0.868 174.241 174.900 0.348 0.000 1.231 184 G CA -0.430 44.803 45.100 0.223 0.000 1.218 184 G HN 0.060 nan 8.290 nan 0.000 0.709 185 E N 0.250 120.629 120.200 0.298 0.000 2.301 185 E HA 0.556 4.906 4.350 -0.000 0.000 0.275 185 E C -1.060 175.833 176.600 0.487 0.000 1.030 185 E CA -0.231 56.367 56.400 0.331 0.000 0.852 185 E CB 1.498 31.402 29.700 0.341 0.000 1.060 185 E HN 0.441 nan 8.360 nan 0.000 0.401 186 F N -0.866 119.308 119.950 0.374 0.000 2.773 186 F HA 0.503 5.030 4.527 -0.000 0.000 0.314 186 F C -2.006 173.873 175.800 0.131 0.000 1.160 186 F CA -1.284 56.804 58.000 0.146 0.000 0.920 186 F CB 1.231 40.295 39.000 0.107 0.000 1.323 186 F HN 0.513 nan 8.300 nan 0.000 0.457 187 W N 4.529 125.596 121.300 -0.388 0.000 2.647 187 W HA 0.396 5.056 4.660 -0.000 0.000 0.328 187 W C -0.511 175.942 176.519 -0.110 0.000 1.018 187 W CA -0.920 56.180 57.345 -0.408 0.000 1.245 187 W CB 2.131 30.884 29.460 -1.179 0.000 1.356 187 W HN 0.837 nan 8.180 nan 0.000 0.443 188 L N 5.361 126.444 121.223 -0.233 0.000 2.265 188 L HA 0.155 4.495 4.340 -0.000 0.000 0.215 188 L C 0.846 177.576 176.870 -0.233 0.000 1.117 188 L CA 2.465 57.240 54.840 -0.107 0.000 0.782 188 L CB -0.698 41.355 42.059 -0.009 0.000 0.914 188 L HN 0.682 nan 8.230 nan 0.000 0.441 189 G N -1.507 107.026 108.800 -0.444 0.000 3.055 189 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.685 189 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.685 189 G C 0.127 174.895 174.900 -0.221 0.000 1.212 189 G CA -0.147 44.872 45.100 -0.136 0.000 0.822 189 G HN 0.086 nan 8.290 nan 0.000 0.610 190 N N 0.744 119.311 118.700 -0.221 0.000 2.166 190 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 190 N C 1.661 176.913 175.510 -0.431 0.000 1.019 190 N CA 1.534 54.203 53.050 -0.634 0.000 0.856 190 N CB -0.034 37.428 38.487 -1.708 0.000 0.993 190 N HN 0.652 nan 8.380 nan 0.000 0.426 191 D N 0.703 120.985 120.400 -0.196 0.000 2.117 191 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 191 D C 1.442 177.768 176.300 0.044 0.000 0.987 191 D CA 0.731 54.778 54.000 0.079 0.000 0.829 191 D CB -0.255 40.611 40.800 0.110 0.000 0.961 191 D HN 0.240 nan 8.370 nan 0.000 0.460 192 N N 0.633 119.304 118.700 -0.049 0.000 2.142 192 N HA -0.053 4.686 4.740 -0.000 0.000 0.186 192 N C 2.144 177.590 175.510 -0.106 0.000 1.023 192 N CA 0.391 53.401 53.050 -0.066 0.000 0.852 192 N CB -0.145 38.292 38.487 -0.083 0.000 0.998 192 N HN 0.288 nan 8.380 nan 0.000 0.424 193 I N 0.364 120.824 120.570 -0.183 0.000 2.226 193 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 193 I C 2.406 178.431 176.117 -0.154 0.000 1.100 193 I CA 1.119 62.261 61.300 -0.263 0.000 1.374 193 I CB -0.335 37.390 38.000 -0.459 0.000 1.057 193 I HN 0.168 nan 8.210 nan 0.000 0.413 194 H N 1.467 120.463 119.070 -0.123 0.000 2.321 194 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 194 H C 2.167 177.470 175.328 -0.041 0.000 1.087 194 H CA 1.838 57.859 56.048 -0.046 0.000 1.319 194 H CB -0.159 29.653 29.762 0.085 0.000 1.379 194 H HN 0.258 nan 8.280 nan 0.000 0.501 195 A N 0.740 123.442 122.820 -0.197 0.000 1.908 195 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 195 A C 2.561 180.034 177.584 -0.185 0.000 1.181 195 A CA 1.734 53.646 52.037 -0.207 0.000 0.627 195 A CB -0.998 17.968 19.000 -0.057 0.000 0.818 195 A HN 0.506 nan 8.150 nan 0.000 0.445 196 L N -0.414 120.726 121.223 -0.137 0.000 2.275 196 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 196 L C 2.275 179.089 176.870 -0.094 0.000 1.119 196 L CA 1.584 56.370 54.840 -0.090 0.000 0.790 196 L CB -0.327 41.699 42.059 -0.056 0.000 0.919 196 L HN 0.664 nan 8.230 nan 0.000 0.443 197 T N -5.433 109.026 114.554 -0.159 0.000 3.040 197 T HA 0.318 4.668 4.350 -0.000 0.000 0.266 197 T C 1.550 176.137 174.700 -0.189 0.000 1.005 197 T CA 0.337 62.350 62.100 -0.144 0.000 0.906 197 T CB 0.559 69.317 68.868 -0.184 0.000 1.082 197 T HN 0.128 nan 8.240 nan 0.000 0.531 198 A N 1.184 123.830 122.820 -0.290 0.000 2.015 198 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 198 A C 1.357 178.865 177.584 -0.127 0.000 1.163 198 A CA 0.722 52.585 52.037 -0.288 0.000 0.646 198 A CB -0.156 18.560 19.000 -0.475 0.000 0.806 198 A HN 0.505 nan 8.150 nan 0.000 0.448 199 Q N -1.251 118.489 119.800 -0.100 0.000 2.266 199 Q HA 0.474 4.814 4.340 -0.000 0.000 0.261 199 Q C 0.709 176.685 176.000 -0.040 0.000 0.985 199 Q CA 0.425 56.195 55.803 -0.054 0.000 0.873 199 Q CB 1.464 30.176 28.738 -0.043 0.000 1.306 199 Q HN 0.673 nan 8.270 nan 0.000 0.447 200 G N 1.943 110.728 108.800 -0.026 0.000 2.578 200 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.275 200 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.275 200 G C -0.329 174.562 174.900 -0.014 0.000 1.271 200 G CA 0.156 45.245 45.100 -0.018 0.000 0.941 200 G HN 0.640 nan 8.290 nan 0.000 0.564 201 S N -0.957 114.740 115.700 -0.005 0.000 2.503 201 S HA 0.767 5.237 4.470 -0.000 0.000 0.301 201 S C -0.179 174.436 174.600 0.026 0.000 1.087 201 S CA 0.531 58.738 58.200 0.012 0.000 1.042 201 S CB 1.531 64.743 63.200 0.020 0.000 1.043 201 S HN 1.363 nan 8.310 nan 0.000 0.489 202 S N 2.766 118.504 115.700 0.064 0.000 2.536 202 S HA 0.459 4.929 4.470 -0.000 0.000 0.287 202 S C -1.105 173.620 174.600 0.208 0.000 1.101 202 S CA -0.909 57.359 58.200 0.113 0.000 0.950 202 S CB 1.571 64.855 63.200 0.141 0.000 1.056 202 S HN 0.804 nan 8.310 nan 0.000 0.481 203 E N 0.908 121.243 120.200 0.224 0.000 2.283 203 E HA 0.506 4.855 4.350 -0.000 0.000 0.271 203 E C -1.044 175.833 176.600 0.461 0.000 1.031 203 E CA -0.746 55.853 56.400 0.333 0.000 0.868 203 E CB 1.247 31.152 29.700 0.342 0.000 1.094 203 E HN 0.315 nan 8.360 nan 0.000 0.401 204 L N 1.978 123.433 121.223 0.386 0.000 2.346 204 L HA 0.493 4.833 4.340 -0.000 0.000 0.276 204 L C -1.035 175.908 176.870 0.122 0.000 1.006 204 L CA -0.322 54.622 54.840 0.174 0.000 0.817 204 L CB 1.434 43.415 42.059 -0.130 0.000 1.272 204 L HN 0.455 nan 8.230 nan 0.000 0.421 205 R N 3.659 124.072 120.500 -0.145 0.000 2.628 205 R HA 0.767 5.107 4.340 -0.000 0.000 0.288 205 R C -2.013 174.086 176.300 -0.335 0.000 0.980 205 R CA -0.683 55.205 56.100 -0.354 0.000 0.891 205 R CB 2.066 31.736 30.300 -1.049 0.000 1.188 205 R HN 0.552 nan 8.270 nan 0.000 0.450 206 V N 4.330 124.088 119.914 -0.260 0.000 2.350 206 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 206 V C -0.769 175.076 176.094 -0.415 0.000 1.014 206 V CA -0.710 61.348 62.300 -0.402 0.000 0.831 206 V CB 1.583 33.048 31.823 -0.596 0.000 1.000 206 V HN 0.742 nan 8.190 nan 0.000 0.433 207 D N 5.490 125.646 120.400 -0.406 0.000 2.256 207 D HA 0.665 5.305 4.640 -0.000 0.000 0.240 207 D C -0.576 175.497 176.300 -0.378 0.000 1.062 207 D CA -0.094 53.713 54.000 -0.322 0.000 0.832 207 D CB 2.575 43.210 40.800 -0.275 0.000 1.135 207 D HN 0.309 nan 8.370 nan 0.000 0.484 208 L N 0.918 121.904 121.223 -0.394 0.000 2.333 208 L HA 0.650 4.990 4.340 -0.000 0.000 0.263 208 L C -0.626 176.076 176.870 -0.279 0.000 1.014 208 L CA -1.143 53.420 54.840 -0.462 0.000 0.820 208 L CB 2.470 43.944 42.059 -0.976 0.000 1.352 208 L HN -0.024 nan 8.230 nan 0.000 0.421 209 V N 0.413 120.213 119.914 -0.190 0.000 2.524 209 V HA 0.243 4.363 4.120 -0.000 0.000 0.297 209 V C -0.791 175.283 176.094 -0.033 0.000 1.035 209 V CA -0.866 61.309 62.300 -0.209 0.000 0.867 209 V CB 1.701 33.262 31.823 -0.436 0.000 1.004 209 V HN 0.861 nan 8.190 nan 0.000 0.426 210 D N 3.032 123.458 120.400 0.043 0.000 2.380 210 D HA 0.124 4.764 4.640 -0.000 0.000 0.254 210 D C 0.590 176.762 176.300 -0.213 0.000 1.288 210 D CA -0.419 53.508 54.000 -0.122 0.000 1.008 210 D CB 0.511 41.249 40.800 -0.104 0.000 1.099 210 D HN 0.297 nan 8.370 nan 0.000 0.537 211 F N -1.112 118.795 119.950 -0.072 0.000 2.805 211 F HA 0.106 4.633 4.527 -0.000 0.000 0.301 211 F C 1.666 177.455 175.800 -0.018 0.000 1.196 211 F CA 0.446 58.424 58.000 -0.038 0.000 1.439 211 F CB -0.133 38.833 39.000 -0.056 0.000 1.117 211 F HN 0.357 nan 8.300 nan 0.000 0.581 212 E N -1.306 118.951 120.200 0.095 0.000 2.562 212 E HA 0.260 4.610 4.350 -0.000 0.000 0.214 212 E C 1.582 178.220 176.600 0.062 0.000 0.979 212 E CA 0.437 56.884 56.400 0.077 0.000 1.002 212 E CB 0.787 30.525 29.700 0.062 0.000 1.048 212 E HN 0.268 nan 8.360 nan 0.000 0.488 213 G N 1.799 110.624 108.800 0.041 0.000 2.168 213 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.197 213 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.197 213 G C -0.210 174.778 174.900 0.146 0.000 0.997 213 G CA -0.580 44.562 45.100 0.071 0.000 0.658 213 G HN 0.093 nan 8.290 nan 0.000 0.513 214 N N 1.437 120.201 118.700 0.106 0.000 2.401 214 N HA 0.333 5.073 4.740 -0.000 0.000 0.255 214 N C -0.467 175.142 175.510 0.165 0.000 1.110 214 N CA 0.090 53.237 53.050 0.161 0.000 0.949 214 N CB 0.417 38.977 38.487 0.122 0.000 1.110 214 N HN 0.358 nan 8.380 nan 0.000 0.490 215 H N 1.334 120.438 119.070 0.057 0.000 2.646 215 H HA 0.258 4.814 4.556 -0.000 0.000 0.325 215 H C 0.176 175.550 175.328 0.078 0.000 1.075 215 H CA 0.197 56.271 56.048 0.044 0.000 1.421 215 H CB 0.889 30.661 29.762 0.016 0.000 1.461 215 H HN 0.335 nan 8.280 nan 0.000 0.525 216 Q N 2.200 122.077 119.800 0.129 0.000 2.451 216 Q HA 0.537 4.877 4.340 -0.000 0.000 0.281 216 Q C -1.138 174.869 176.000 0.012 0.000 1.099 216 Q CA -1.095 54.757 55.803 0.081 0.000 0.806 216 Q CB 2.982 31.761 28.738 0.069 0.000 1.419 216 Q HN 0.612 nan 8.270 nan 0.000 0.427 217 F N -1.464 118.392 119.950 -0.157 0.000 2.685 217 F HA 0.930 5.457 4.527 -0.000 0.000 0.315 217 F C -1.907 173.804 175.800 -0.149 0.000 1.126 217 F CA -1.139 56.715 58.000 -0.244 0.000 0.950 217 F CB 1.237 40.100 39.000 -0.228 0.000 1.360 217 F HN 0.543 nan 8.300 nan 0.000 0.469 218 A N 2.154 124.944 122.820 -0.051 0.000 2.398 218 A HA 0.722 5.041 4.320 -0.000 0.000 0.301 218 A C -1.609 176.036 177.584 0.102 0.000 1.041 218 A CA -0.834 51.256 52.037 0.087 0.000 0.711 218 A CB 1.784 21.049 19.000 0.442 0.000 1.240 218 A HN 0.933 nan 8.150 nan 0.000 0.420 219 K N 1.884 122.182 120.400 -0.169 0.000 2.397 219 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 219 K C -2.039 174.326 176.600 -0.392 0.000 0.932 219 K CA -0.439 55.772 56.287 -0.127 0.000 0.795 219 K CB 1.273 33.773 32.500 -0.001 0.000 1.159 219 K HN 0.656 nan 8.250 nan 0.000 0.424 220 Y N 2.266 122.639 120.300 0.123 0.000 2.393 220 Y HA 0.231 4.780 4.550 -0.000 0.000 0.341 220 Y C 1.102 177.094 175.900 0.154 0.000 0.988 220 Y CA -0.778 57.421 58.100 0.165 0.000 1.078 220 Y CB 2.058 40.652 38.460 0.225 0.000 1.203 220 Y HN 0.651 nan 8.280 nan 0.000 0.453 221 K N 0.987 121.528 120.400 0.234 0.000 2.097 221 K HA -0.064 4.255 4.320 -0.000 0.000 0.206 221 K C 0.296 177.015 176.600 0.198 0.000 1.049 221 K CA 1.204 57.596 56.287 0.176 0.000 0.933 221 K CB 0.167 32.739 32.500 0.119 0.000 0.717 221 K HN 0.478 nan 8.250 nan 0.000 0.442 222 S N -0.811 115.030 115.700 0.235 0.000 2.538 222 S HA 0.541 5.011 4.470 -0.000 0.000 0.288 222 S C -1.743 173.021 174.600 0.274 0.000 1.108 222 S CA -0.907 57.413 58.200 0.201 0.000 0.971 222 S CB 0.884 64.158 63.200 0.123 0.000 1.041 222 S HN 0.218 nan 8.310 nan 0.000 0.483 223 F N 3.946 123.930 119.950 0.056 0.000 2.604 223 F HA 0.719 5.246 4.527 -0.000 0.000 0.316 223 F C -1.081 174.698 175.800 -0.034 0.000 1.136 223 F CA -0.410 57.589 58.000 -0.002 0.000 0.989 223 F CB 1.421 40.447 39.000 0.042 0.000 1.258 223 F HN 0.719 nan 8.300 nan 0.000 0.451 224 K N 4.882 124.689 120.400 -0.987 0.000 2.562 224 K HA 0.720 5.040 4.320 -0.000 0.000 0.267 224 K C -2.397 173.701 176.600 -0.837 0.000 0.938 224 K CA -0.755 55.073 56.287 -0.765 0.000 0.840 224 K CB 2.413 34.732 32.500 -0.303 0.000 1.390 224 K HN 0.492 nan 8.250 nan 0.000 0.428 225 V N 2.942 122.549 119.914 -0.512 0.000 2.409 225 V HA 0.533 4.652 4.120 -0.000 0.000 0.291 225 V C 0.237 176.425 176.094 0.157 0.000 1.020 225 V CA -0.678 61.515 62.300 -0.178 0.000 0.848 225 V CB 1.073 32.849 31.823 -0.078 0.000 0.990 225 V HN 0.975 nan 8.190 nan 0.000 0.430 226 A N 4.133 127.045 122.820 0.153 0.000 2.346 226 A HA 0.463 4.783 4.320 -0.000 0.000 0.255 226 A C 0.336 177.834 177.584 -0.143 0.000 1.113 226 A CA -0.178 51.928 52.037 0.115 0.000 0.798 226 A CB 0.109 19.157 19.000 0.081 0.000 1.073 226 A HN 1.000 nan 8.150 nan 0.000 0.502 227 D N -1.063 118.965 120.400 -0.621 0.000 2.393 227 D HA 0.046 4.686 4.640 -0.000 0.000 0.246 227 D C 0.852 176.850 176.300 -0.503 0.000 1.275 227 D CA 0.261 53.791 54.000 -0.782 0.000 0.979 227 D CB 0.203 40.626 40.800 -0.628 0.000 1.101 227 D HN 0.679 nan 8.370 nan 0.000 0.505 228 E N -0.529 119.319 120.200 -0.586 0.000 2.153 228 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 228 E C 1.944 178.339 176.600 -0.342 0.000 0.988 228 E CA 1.124 57.048 56.400 -0.794 0.000 0.811 228 E CB -0.323 29.167 29.700 -0.350 0.000 0.746 228 E HN 0.538 nan 8.360 nan 0.000 0.466 229 A N 0.977 123.666 122.820 -0.217 0.000 1.978 229 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 229 A C 1.721 179.219 177.584 -0.144 0.000 1.170 229 A CA 1.473 53.424 52.037 -0.144 0.000 0.636 229 A CB -0.321 18.622 19.000 -0.094 0.000 0.810 229 A HN 0.305 nan 8.150 nan 0.000 0.448 230 E N -0.600 119.528 120.200 -0.120 0.000 2.368 230 E HA 0.114 4.464 4.350 -0.000 0.000 0.188 230 E C -0.546 176.078 176.600 0.040 0.000 1.061 230 E CA -0.258 56.145 56.400 0.004 0.000 0.933 230 E CB -0.106 29.647 29.700 0.087 0.000 1.091 230 E HN 0.488 nan 8.360 nan 0.000 0.458 231 K N -0.142 120.193 120.400 -0.109 0.000 3.035 231 K HA -0.244 4.076 4.320 -0.000 0.000 0.262 231 K C -0.943 175.909 176.600 0.420 0.000 1.024 231 K CA 0.497 56.850 56.287 0.111 0.000 0.748 231 K CB -1.742 30.657 32.500 -0.169 0.000 1.247 231 K HN 0.360 nan 8.250 nan 0.000 0.482 232 Y N -1.793 118.703 120.300 0.327 0.000 3.305 232 Y HA -0.316 4.234 4.550 -0.000 0.000 0.212 232 Y C 0.863 177.047 175.900 0.473 0.000 1.248 232 Y CA 1.258 59.517 58.100 0.266 0.000 1.359 232 Y CB -1.543 36.969 38.460 0.087 0.000 1.407 232 Y HN 0.277 nan 8.280 nan 0.000 0.572 233 K N 0.917 121.634 120.400 0.528 0.000 2.527 233 K HA 0.145 4.465 4.320 -0.000 0.000 0.278 233 K C 0.155 176.877 176.600 0.204 0.000 0.981 233 K CA -0.371 56.200 56.287 0.474 0.000 1.009 233 K CB 0.390 33.093 32.500 0.340 0.000 0.895 233 K HN 0.315 nan 8.250 nan 0.000 0.493 234 L N 5.380 126.596 121.223 -0.013 0.000 2.281 234 L HA 0.196 4.536 4.340 -0.000 0.000 0.285 234 L C -1.096 175.604 176.870 -0.284 0.000 1.074 234 L CA -0.044 54.510 54.840 -0.477 0.000 0.817 234 L CB 1.269 42.741 42.059 -0.979 0.000 1.168 234 L HN 0.285 nan 8.230 nan 0.000 0.434 235 V N 7.103 126.825 119.914 -0.320 0.000 2.304 235 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 235 V C -0.431 175.551 176.094 -0.186 0.000 1.018 235 V CA -0.480 61.701 62.300 -0.197 0.000 0.814 235 V CB 1.106 32.833 31.823 -0.160 0.000 1.021 235 V HN 0.634 nan 8.190 nan 0.000 0.440 236 L N 4.840 126.007 121.223 -0.093 0.000 2.341 236 L HA 0.917 5.257 4.340 -0.000 0.000 0.278 236 L C 0.658 177.579 176.870 0.085 0.000 1.005 236 L CA 0.385 55.226 54.840 0.002 0.000 0.818 236 L CB 1.707 43.727 42.059 -0.065 0.000 1.259 236 L HN 0.589 nan 8.230 nan 0.000 0.418 237 G N 2.684 111.584 108.800 0.168 0.000 2.494 237 G HA2 0.573 4.533 3.960 -0.000 0.000 0.270 237 G HA3 0.573 4.533 3.960 -0.000 0.000 0.270 237 G C -0.602 174.463 174.900 0.275 0.000 1.423 237 G CA -0.256 44.956 45.100 0.185 0.000 1.055 237 G HN 0.961 nan 8.290 nan 0.000 0.536 238 A N -1.025 121.933 122.820 0.231 0.000 2.407 238 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 238 A C -0.424 177.331 177.584 0.284 0.000 1.082 238 A CA -0.442 51.741 52.037 0.243 0.000 0.785 238 A CB 0.110 19.197 19.000 0.146 0.000 1.020 238 A HN 0.700 nan 8.150 nan 0.000 0.489 239 F N 3.654 123.656 119.950 0.087 0.000 2.487 239 F HA 0.275 4.802 4.527 -0.000 0.000 0.364 239 F C 0.956 176.678 175.800 -0.130 0.000 1.126 239 F CA -0.176 57.708 58.000 -0.193 0.000 1.135 239 F CB 0.431 39.345 39.000 -0.144 0.000 1.127 239 F HN 0.208 nan 8.300 nan 0.000 0.559 240 V N 5.723 125.333 119.914 -0.507 0.000 2.809 240 V HA 0.175 4.294 4.120 -0.000 0.000 0.256 240 V C 1.381 177.125 176.094 -0.584 0.000 1.080 240 V CA 1.258 63.333 62.300 -0.375 0.000 1.102 240 V CB -1.227 30.483 31.823 -0.188 0.000 0.705 240 V HN 1.114 nan 8.190 nan 0.000 0.475 241 G N -1.875 106.130 108.800 -1.325 0.000 2.357 241 G HA2 0.530 4.490 3.960 -0.000 0.000 0.289 241 G HA3 0.530 4.490 3.960 -0.000 0.000 0.289 241 G C -0.398 173.863 174.900 -1.065 0.000 1.302 241 G CA -0.045 44.387 45.100 -1.113 0.000 0.936 241 G HN 1.216 nan 8.290 nan 0.000 0.513 242 G N -2.035 106.344 108.800 -0.702 0.000 2.351 242 G HA2 0.532 4.492 3.960 -0.000 0.000 0.472 242 G HA3 0.532 4.492 3.960 -0.000 0.000 0.472 242 G C 0.749 175.263 174.900 -0.643 0.000 1.570 242 G CA 0.736 45.072 45.100 -1.274 0.000 0.921 242 G HN 2.159 nan 8.290 nan 0.000 0.674 243 S N -0.082 115.153 115.700 -0.776 0.000 2.447 243 S HA 0.179 4.649 4.470 -0.000 0.000 0.233 243 S C 2.338 176.868 174.600 -0.117 0.000 1.006 243 S CA 1.758 59.798 58.200 -0.267 0.000 0.957 243 S CB 0.186 63.304 63.200 -0.138 0.000 0.773 243 S HN 1.993 nan 8.310 nan 0.000 0.507 244 A N 1.327 124.059 122.820 -0.147 0.000 2.169 244 A HA 0.551 4.871 4.320 -0.000 0.000 0.212 244 A C 1.353 179.056 177.584 0.198 0.000 1.153 244 A CA 0.426 52.486 52.037 0.038 0.000 0.756 244 A CB -1.110 17.793 19.000 -0.162 0.000 0.813 244 A HN 1.547 nan 8.150 nan 0.000 0.471 245 G N -0.403 108.485 108.800 0.147 0.000 2.731 245 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.686 245 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.686 245 G C -0.406 174.421 174.900 -0.120 0.000 1.395 245 G CA -0.172 44.922 45.100 -0.011 0.000 0.870 245 G HN 0.508 nan 8.290 nan 0.000 0.591 246 N N 0.550 118.785 118.700 -0.776 0.000 2.466 246 N HA 0.246 4.985 4.740 -0.000 0.000 0.263 246 N C 1.434 176.698 175.510 -0.410 0.000 1.178 246 N CA 0.813 53.418 53.050 -0.740 0.000 0.983 246 N CB 0.885 38.696 38.487 -1.127 0.000 1.331 246 N HN 0.618 nan 8.380 nan 0.000 0.500 247 S N 2.876 118.205 115.700 -0.617 0.000 2.496 247 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 247 S C 1.483 175.736 174.600 -0.580 0.000 0.996 247 S CA 0.108 57.706 58.200 -1.004 0.000 0.927 247 S CB 0.127 61.905 63.200 -2.370 0.000 0.774 247 S HN 0.637 nan 8.310 nan 0.000 0.524 248 L N 1.814 122.857 121.223 -0.299 0.000 2.629 248 L HA 0.187 4.527 4.340 -0.000 0.000 0.230 248 L C 0.944 177.921 176.870 0.177 0.000 1.151 248 L CA -0.093 54.712 54.840 -0.058 0.000 0.924 248 L CB -0.168 41.814 42.059 -0.129 0.000 1.137 248 L HN 0.202 nan 8.230 nan 0.000 0.457 249 T N -0.010 114.604 114.554 0.101 0.000 2.831 249 T HA 0.190 4.539 4.350 -0.000 0.000 0.291 249 T C 1.301 176.043 174.700 0.070 0.000 0.981 249 T CA 0.973 63.114 62.100 0.068 0.000 1.174 249 T CB 0.254 69.089 68.868 -0.055 0.000 0.929 249 T HN 0.671 nan 8.240 nan 0.000 0.532 250 G N 4.447 113.268 108.800 0.035 0.000 2.153 250 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 250 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 250 G C 0.546 175.372 174.900 -0.124 0.000 0.994 250 G CA 0.546 45.617 45.100 -0.049 0.000 0.698 250 G HN 0.881 nan 8.290 nan 0.000 0.521 251 H N -0.548 118.521 119.070 -0.002 0.000 2.551 251 H HA 0.109 4.665 4.556 -0.000 0.000 0.271 251 H C 1.513 176.811 175.328 -0.050 0.000 0.984 251 H CA 0.279 56.332 56.048 0.009 0.000 1.164 251 H CB 0.352 30.136 29.762 0.036 0.000 1.437 251 H HN 0.530 nan 8.280 nan 0.000 0.550 252 N N 1.572 120.284 118.700 0.020 0.000 2.353 252 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 252 N C 0.625 176.102 175.510 -0.055 0.000 1.240 252 N CA 0.654 53.681 53.050 -0.038 0.000 0.862 252 N CB 0.280 38.756 38.487 -0.018 0.000 1.086 252 N HN 0.103 nan 8.380 nan 0.000 0.453 253 N N 0.323 118.973 118.700 -0.083 0.000 2.936 253 N HA -0.261 4.479 4.740 -0.000 0.000 0.236 253 N C -1.380 174.025 175.510 -0.174 0.000 0.930 253 N CA 1.154 54.136 53.050 -0.115 0.000 0.966 253 N CB -1.707 36.714 38.487 -0.110 0.000 1.090 253 N HN 0.752 nan 8.380 nan 0.000 0.592 254 N N -0.264 118.402 118.700 -0.056 0.000 2.525 254 N HA 0.209 4.949 4.740 -0.000 0.000 0.271 254 N C -0.316 175.326 175.510 0.221 0.000 1.194 254 N CA -0.261 52.809 53.050 0.033 0.000 0.964 254 N CB 0.291 38.919 38.487 0.235 0.000 1.126 254 N HN -0.031 nan 8.380 nan 0.000 0.452 255 F N 1.246 121.399 119.950 0.337 0.000 2.380 255 F HA 0.271 4.798 4.527 -0.000 0.000 0.325 255 F C 0.464 176.561 175.800 0.495 0.000 1.136 255 F CA -0.682 57.560 58.000 0.404 0.000 1.171 255 F CB 0.233 39.401 39.000 0.279 0.000 1.230 255 F HN 0.316 nan 8.300 nan 0.000 0.554 256 F N 0.782 121.076 119.950 0.573 0.000 2.384 256 F HA 0.492 5.019 4.527 -0.000 0.000 0.338 256 F C -0.001 176.019 175.800 0.367 0.000 1.103 256 F CA -0.098 57.986 58.000 0.141 0.000 1.157 256 F CB 0.741 39.726 39.000 -0.024 0.000 1.167 256 F HN 0.249 nan 8.300 nan 0.000 0.529 257 S N 2.300 117.854 115.700 -0.244 0.000 2.536 257 S HA 0.655 5.125 4.470 -0.000 0.000 0.287 257 S C -0.607 173.906 174.600 -0.145 0.000 1.101 257 S CA -0.724 57.515 58.200 0.065 0.000 0.950 257 S CB 1.845 65.168 63.200 0.204 0.000 1.056 257 S HN 0.787 nan 8.310 nan 0.000 0.481 258 T N -1.244 113.382 114.554 0.119 0.000 2.888 258 T HA 0.454 4.804 4.350 -0.000 0.000 0.288 258 T C 1.060 175.794 174.700 0.056 0.000 1.063 258 T CA -1.090 61.039 62.100 0.048 0.000 1.010 258 T CB 1.163 70.169 68.868 0.230 0.000 1.214 258 T HN 0.586 nan 8.240 nan 0.000 0.533 259 K N 0.538 120.923 120.400 -0.026 0.000 2.160 259 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 259 K C 0.972 177.566 176.600 -0.010 0.000 1.047 259 K CA 2.011 58.271 56.287 -0.045 0.000 0.930 259 K CB -0.478 31.858 32.500 -0.273 0.000 0.720 259 K HN 0.728 nan 8.250 nan 0.000 0.450 260 D N -0.120 120.289 120.400 0.015 0.000 2.369 260 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 260 D C -0.110 176.195 176.300 0.009 0.000 1.077 260 D CA 0.019 54.030 54.000 0.018 0.000 0.842 260 D CB 0.360 41.178 40.800 0.030 0.000 0.947 260 D HN 0.157 nan 8.370 nan 0.000 0.509 261 Q N 1.279 121.101 119.800 0.037 0.000 2.786 261 Q HA 0.164 4.504 4.340 -0.000 0.000 0.240 261 Q C -1.824 174.178 176.000 0.003 0.000 0.928 261 Q CA -0.371 55.401 55.803 -0.051 0.000 0.721 261 Q CB 0.924 29.566 28.738 -0.162 0.000 1.318 261 Q HN -0.092 nan 8.270 nan 0.000 0.474 262 D N 2.278 122.668 120.400 -0.017 0.000 2.374 262 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 262 D C -0.409 175.910 176.300 0.031 0.000 1.229 262 D CA 0.161 54.173 54.000 0.020 0.000 0.895 262 D CB 0.616 41.417 40.800 0.003 0.000 1.046 262 D HN 0.457 nan 8.370 nan 0.000 0.498 263 N N 2.974 121.738 118.700 0.106 0.000 2.234 263 N HA 0.049 4.788 4.740 -0.000 0.000 0.227 263 N C -0.262 175.428 175.510 0.300 0.000 1.151 263 N CA -0.312 52.837 53.050 0.165 0.000 0.865 263 N CB 0.578 39.160 38.487 0.159 0.000 1.066 263 N HN 0.551 nan 8.380 nan 0.000 0.515 264 D N -0.829 119.705 120.400 0.224 0.000 2.478 264 D HA 0.095 4.735 4.640 -0.000 0.000 0.269 264 D C 1.468 177.866 176.300 0.163 0.000 1.232 264 D CA -0.673 53.464 54.000 0.228 0.000 1.059 264 D CB 0.757 41.678 40.800 0.201 0.000 1.104 264 D HN -0.122 nan 8.370 nan 0.000 0.566 265 V N -3.493 116.501 119.914 0.134 0.000 3.643 265 V HA 0.199 4.319 4.120 -0.000 0.000 0.280 265 V C 0.827 176.958 176.094 0.062 0.000 1.351 265 V CA 0.130 62.486 62.300 0.093 0.000 1.073 265 V CB -0.266 31.604 31.823 0.079 0.000 0.863 265 V HN 0.509 nan 8.190 nan 0.000 0.436 266 S N 1.607 117.340 115.700 0.056 0.000 2.585 266 S HA 0.202 4.672 4.470 -0.000 0.000 0.273 266 S C 1.693 176.297 174.600 0.008 0.000 1.339 266 S CA 0.423 58.636 58.200 0.021 0.000 1.028 266 S CB 1.303 64.503 63.200 -0.000 0.000 0.906 266 S HN 0.886 nan 8.310 nan 0.000 0.528 267 S N 3.071 118.768 115.700 -0.004 0.000 2.399 267 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 267 S C 1.004 175.592 174.600 -0.021 0.000 1.022 267 S CA 0.781 58.976 58.200 -0.009 0.000 0.983 267 S CB -0.830 62.363 63.200 -0.012 0.000 0.803 267 S HN 0.886 nan 8.310 nan 0.000 0.480 268 S N 1.664 117.342 115.700 -0.037 0.000 2.707 268 S HA 0.373 4.843 4.470 -0.000 0.000 0.276 268 S C -0.126 174.438 174.600 -0.060 0.000 1.179 268 S CA -0.889 57.277 58.200 -0.056 0.000 0.992 268 S CB 0.304 63.454 63.200 -0.084 0.000 1.030 268 S HN 0.317 nan 8.310 nan 0.000 0.554 269 N N 0.128 118.783 118.700 -0.074 0.000 2.719 269 N HA 0.147 4.887 4.740 -0.000 0.000 0.243 269 N C 0.830 176.255 175.510 -0.142 0.000 1.104 269 N CA -0.324 52.680 53.050 -0.075 0.000 0.981 269 N CB -0.373 38.087 38.487 -0.045 0.000 1.290 269 N HN 0.632 nan 8.380 nan 0.000 0.513 270 c N 2.247 120.721 118.600 -0.211 0.000 2.385 270 c HA -0.228 4.342 4.570 -0.000 0.000 0.275 270 c C 2.642 176.375 174.090 -0.594 0.000 1.207 270 c CA 1.465 57.523 56.329 -0.452 0.000 1.760 270 c CB -1.265 40.808 42.510 -0.728 0.000 2.051 270 c HN 0.835 nan 8.230 nan 0.000 0.467 271 A N 0.250 122.827 122.820 -0.406 0.000 1.908 271 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 271 A C 2.032 179.711 177.584 0.158 0.000 1.181 271 A CA 1.950 53.980 52.037 -0.012 0.000 0.627 271 A CB -0.540 18.524 19.000 0.107 0.000 0.818 271 A HN 0.764 nan 8.150 nan 0.000 0.445 272 E N -0.632 119.623 120.200 0.091 0.000 2.046 272 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 272 E C 2.104 178.666 176.600 -0.063 0.000 0.982 272 E CA 1.200 57.691 56.400 0.152 0.000 0.800 272 E CB -0.177 29.577 29.700 0.090 0.000 0.756 272 E HN 0.659 nan 8.360 nan 0.000 0.449 273 K N 0.336 120.617 120.400 -0.197 0.000 2.103 273 K HA -0.141 4.178 4.320 -0.000 0.000 0.207 273 K C 1.010 177.234 176.600 -0.626 0.000 1.048 273 K CA 1.288 57.309 56.287 -0.442 0.000 0.930 273 K CB -0.003 32.155 32.500 -0.569 0.000 0.716 273 K HN 0.020 nan 8.250 nan 0.000 0.444 274 F N 1.348 121.239 119.950 -0.099 0.000 2.639 274 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 274 F C -0.359 175.446 175.800 0.007 0.000 1.097 274 F CA -0.313 57.666 58.000 -0.035 0.000 1.294 274 F CB 0.252 39.264 39.000 0.020 0.000 1.027 274 F HN -0.013 nan 8.300 nan 0.000 0.550 275 Q N 0.989 120.822 119.800 0.055 0.000 2.423 275 Q HA -0.133 4.207 4.340 -0.000 0.000 0.368 275 Q C 0.258 176.439 176.000 0.302 0.000 1.371 275 Q CA 0.794 56.548 55.803 -0.080 0.000 1.106 275 Q CB -1.542 26.893 28.738 -0.505 0.000 1.263 275 Q HN 0.608 nan 8.270 nan 0.000 0.325 276 G N -1.137 107.966 108.800 0.504 0.000 2.429 276 G HA2 0.522 4.481 3.960 -0.000 0.000 0.300 276 G HA3 0.522 4.481 3.960 -0.000 0.000 0.300 276 G C -1.514 173.561 174.900 0.292 0.000 1.598 276 G CA -0.345 45.010 45.100 0.426 0.000 0.863 276 G HN 0.509 nan 8.290 nan 0.000 0.614 277 A N 1.490 124.277 122.820 -0.055 0.000 2.309 277 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 277 A C -0.409 176.750 177.584 -0.709 0.000 1.165 277 A CA -0.419 51.254 52.037 -0.608 0.000 0.821 277 A CB 0.826 18.925 19.000 -1.501 0.000 1.102 277 A HN 1.408 nan 8.150 nan 0.000 0.500 278 W N 2.220 122.650 121.300 -1.450 0.000 2.881 278 W HA 0.298 4.958 4.660 -0.000 0.000 0.380 278 W C -1.588 174.215 176.519 -1.194 0.000 1.170 278 W CA -0.875 55.646 57.345 -1.373 0.000 1.171 278 W CB 0.739 29.466 29.460 -1.223 0.000 1.464 278 W HN 0.693 nan 8.180 nan 0.000 0.574 279 W N 4.259 125.172 121.300 -0.644 0.000 1.864 279 W HA 0.203 4.863 4.660 0.000 0.000 0.425 279 W C -0.933 175.657 176.519 0.118 0.000 0.791 279 W CA -0.339 56.912 57.345 -0.157 0.000 1.650 279 W CB -0.933 28.446 29.460 -0.135 0.000 1.791 279 W HN 0.044 nan 8.180 nan 0.000 0.266 280 Y N 0.976 121.498 120.300 0.369 0.000 2.346 280 Y HA 0.270 4.819 4.550 -0.000 0.000 0.330 280 Y C 0.978 177.044 175.900 0.276 0.000 1.178 280 Y CA 0.199 58.516 58.100 0.362 0.000 1.331 280 Y CB 0.767 39.366 38.460 0.231 0.000 1.253 280 Y HN 0.305 nan 8.280 nan 0.000 0.529 281 A N 1.075 124.131 122.820 0.392 0.000 2.392 281 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 281 A C -0.055 177.639 177.584 0.183 0.000 2.391 281 A CA 0.348 52.508 52.037 0.204 0.000 1.329 281 A CB 0.025 19.067 19.000 0.069 0.000 1.199 281 A HN 0.622 nan 8.150 nan 0.000 0.527 282 D N 1.209 121.703 120.400 0.157 0.000 2.456 282 D HA 0.317 4.957 4.640 -0.000 0.000 0.287 282 D C -0.016 176.318 176.300 0.056 0.000 1.186 282 D CA -0.264 53.793 54.000 0.094 0.000 0.916 282 D CB 0.114 40.973 40.800 0.098 0.000 1.029 282 D HN 0.581 nan 8.370 nan 0.000 0.498 283 c N 1.647 120.311 118.600 0.106 0.000 2.430 283 c HA 0.013 4.583 4.570 -0.000 0.000 0.393 283 c C 1.158 175.171 174.090 -0.129 0.000 1.414 283 c CA -0.080 56.318 56.329 0.115 0.000 1.606 283 c CB -0.510 42.119 42.510 0.199 0.000 2.562 283 c HN 0.686 nan 8.230 nan 0.000 0.593 284 H N 0.459 119.499 119.070 -0.049 0.000 3.899 284 H HA 0.535 5.091 4.556 -0.000 0.000 0.260 284 H C 0.585 175.757 175.328 -0.260 0.000 1.122 284 H CA 0.832 56.871 56.048 -0.015 0.000 1.165 284 H CB 0.402 30.160 29.762 -0.006 0.000 1.503 284 H HN 1.096 nan 8.280 nan 0.000 0.671 285 A N 0.314 122.725 122.820 -0.682 0.000 2.602 285 A HA 0.617 4.937 4.320 -0.000 0.000 0.290 285 A C -0.515 176.446 177.584 -1.039 0.000 1.114 285 A CA -0.291 51.304 52.037 -0.737 0.000 0.683 285 A CB 0.816 19.662 19.000 -0.256 0.000 1.281 285 A HN 0.181 nan 8.150 nan 0.000 0.416 286 S N 0.212 115.626 115.700 -0.478 0.000 2.645 286 S HA 0.629 5.099 4.470 -0.000 0.000 0.266 286 S C 0.030 174.444 174.600 -0.310 0.000 1.258 286 S CA 0.172 58.240 58.200 -0.221 0.000 0.990 286 S CB 0.493 63.713 63.200 0.033 0.000 0.967 286 S HN 1.259 nan 8.310 nan 0.000 0.556 287 N N -0.504 117.976 118.700 -0.368 0.000 3.229 287 N HA 0.378 5.118 4.740 -0.000 0.000 0.315 287 N C 0.434 175.676 175.510 -0.445 0.000 1.520 287 N CA -1.090 51.571 53.050 -0.649 0.000 0.769 287 N CB -0.085 37.444 38.487 -1.596 0.000 1.766 287 N HN 0.400 nan 8.380 nan 0.000 0.618 288 L N -1.057 119.857 121.223 -0.515 0.000 2.349 288 L HA -0.022 4.318 4.340 -0.000 0.000 0.220 288 L C 0.485 177.313 176.870 -0.071 0.000 1.130 288 L CA 1.071 55.819 54.840 -0.153 0.000 0.791 288 L CB -0.589 41.517 42.059 0.079 0.000 0.918 288 L HN 0.536 nan 8.230 nan 0.000 0.444 289 N N -0.085 118.585 118.700 -0.050 0.000 2.235 289 N HA 0.109 4.849 4.740 -0.000 0.000 0.209 289 N C 0.707 176.335 175.510 0.196 0.000 1.122 289 N CA 0.177 53.347 53.050 0.200 0.000 0.845 289 N CB 0.554 39.309 38.487 0.446 0.000 1.004 289 N HN 0.174 nan 8.380 nan 0.000 0.499 290 G N -0.223 108.610 108.800 0.054 0.000 2.535 290 G HA2 0.429 4.389 3.960 -0.000 0.000 0.282 290 G HA3 0.429 4.389 3.960 -0.000 0.000 0.282 290 G C -0.040 174.938 174.900 0.130 0.000 1.350 290 G CA -0.604 44.565 45.100 0.116 0.000 1.039 290 G HN 0.142 nan 8.290 nan 0.000 0.509 291 L N -0.099 121.195 121.223 0.119 0.000 2.499 291 L HA 0.032 4.372 4.340 -0.000 0.000 0.273 291 L C -0.343 176.607 176.870 0.134 0.000 1.195 291 L CA -0.295 54.621 54.840 0.126 0.000 0.882 291 L CB 0.390 42.487 42.059 0.063 0.000 1.133 291 L HN 0.466 nan 8.230 nan 0.000 0.483 292 Y N 4.796 125.130 120.300 0.057 0.000 2.600 292 Y HA 0.288 4.838 4.550 -0.000 0.000 0.351 292 Y C 0.290 176.232 175.900 0.070 0.000 1.042 292 Y CA -0.351 57.785 58.100 0.061 0.000 1.333 292 Y CB 0.065 38.559 38.460 0.056 0.000 1.172 292 Y HN 0.365 nan 8.280 nan 0.000 0.517 302 N N -0.190 118.349 118.700 -0.269 0.000 2.592 302 N HA 0.810 5.550 4.740 -0.000 0.000 0.292 302 N C 0.743 176.226 175.510 -0.044 0.000 1.260 302 N CA 0.564 53.444 53.050 -0.284 0.000 0.910 302 N CB 1.051 39.117 38.487 -0.702 0.000 1.257 302 N HN 2.034 nan 8.380 nan 0.000 0.569 303 G N -0.160 108.569 108.800 -0.118 0.000 2.574 303 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.282 303 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.282 303 G C -0.310 174.307 174.900 -0.471 0.000 1.257 303 G CA 0.437 45.102 45.100 -0.724 0.000 0.956 303 G HN 0.842 nan 8.290 nan 0.000 0.560 304 I N -1.697 118.666 120.570 -0.345 0.000 2.750 304 I HA 0.764 4.934 4.170 -0.000 0.000 0.308 304 I C -0.180 175.969 176.117 0.052 0.000 1.016 304 I CA -1.041 60.187 61.300 -0.119 0.000 1.098 304 I CB 2.127 40.064 38.000 -0.105 0.000 1.279 304 I HN 0.651 nan 8.210 nan 0.000 0.454 305 N N 3.635 122.371 118.700 0.059 0.000 2.443 305 N HA 0.410 5.149 4.740 -0.000 0.000 0.295 305 N C -1.789 173.851 175.510 0.216 0.000 1.076 305 N CA -0.559 52.582 53.050 0.151 0.000 0.919 305 N CB 1.562 40.081 38.487 0.052 0.000 1.176 305 N HN 0.811 nan 8.380 nan 0.000 0.487 306 W N 4.642 126.021 121.300 0.131 0.000 2.835 306 W HA 0.332 4.991 4.660 -0.000 0.000 0.326 306 W C -0.792 175.776 176.519 0.081 0.000 1.024 306 W CA -0.504 56.864 57.345 0.038 0.000 1.267 306 W CB 0.846 30.268 29.460 -0.064 0.000 1.267 306 W HN 0.547 nan 8.180 nan 0.000 0.412 315 S N 2.362 117.979 115.700 -0.138 0.000 2.541 315 S HA 0.871 5.341 4.470 -0.000 0.000 0.283 315 S C -1.242 173.164 174.600 -0.322 0.000 1.196 315 S CA -0.539 57.618 58.200 -0.071 0.000 1.062 315 S CB 1.286 64.501 63.200 0.024 0.000 1.009 315 S HN 0.417 nan 8.310 nan 0.000 0.502 316 Y N 0.480 120.786 120.300 0.011 0.000 2.499 316 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 316 Y C 1.138 176.683 175.900 -0.593 0.000 0.987 316 Y CA -1.074 56.886 58.100 -0.233 0.000 1.044 316 Y CB 2.209 40.569 38.460 -0.167 0.000 1.245 316 Y HN 0.761 nan 8.280 nan 0.000 0.461 317 K N 0.587 120.481 120.400 -0.844 0.000 2.211 317 K HA 0.262 4.582 4.320 -0.000 0.000 0.201 317 K C -0.654 175.815 176.600 -0.219 0.000 1.052 317 K CA 0.798 56.529 56.287 -0.927 0.000 0.973 317 K CB 0.441 32.238 32.500 -1.170 0.000 0.766 317 K HN 0.434 nan 8.250 nan 0.000 0.466 318 V N 1.273 121.070 119.914 -0.194 0.000 2.709 318 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 318 V C -0.988 175.008 176.094 -0.164 0.000 1.062 318 V CA -0.879 61.347 62.300 -0.123 0.000 0.901 318 V CB 1.742 33.471 31.823 -0.157 0.000 1.003 318 V HN 0.321 nan 8.190 nan 0.000 0.425 319 S N 2.926 118.531 115.700 -0.158 0.000 2.540 319 S HA 0.806 5.276 4.470 -0.000 0.000 0.275 319 S C -1.281 173.175 174.600 -0.239 0.000 1.123 319 S CA -0.796 57.267 58.200 -0.229 0.000 0.907 319 S CB 2.477 65.562 63.200 -0.192 0.000 1.081 319 S HN 0.718 nan 8.310 nan 0.000 0.476 320 E N 1.864 121.884 120.200 -0.300 0.000 2.278 320 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 320 E C -1.349 174.999 176.600 -0.420 0.000 0.890 320 E CA -0.451 55.748 56.400 -0.335 0.000 0.770 320 E CB 2.252 31.783 29.700 -0.282 0.000 1.212 320 E HN 0.684 nan 8.360 nan 0.000 0.415 321 M N 3.462 122.719 119.600 -0.571 0.000 2.227 321 M HA 0.422 4.902 4.480 -0.000 0.000 0.335 321 M C -0.474 175.270 176.300 -0.927 0.000 1.053 321 M CA -0.567 54.271 55.300 -0.769 0.000 0.973 321 M CB 1.531 33.548 32.600 -0.973 0.000 1.623 321 M HN 0.336 nan 8.290 nan 0.000 0.434 322 K N 1.668 121.777 120.400 -0.485 0.000 2.512 322 K HA 0.868 5.188 4.320 -0.000 0.000 0.263 322 K C -1.337 175.419 176.600 0.261 0.000 0.966 322 K CA -0.967 55.263 56.287 -0.094 0.000 0.851 322 K CB 2.317 34.768 32.500 -0.082 0.000 1.395 322 K HN 0.549 nan 8.250 nan 0.000 0.440 323 V N -2.002 118.201 119.914 0.482 0.000 3.040 323 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 323 V C -0.992 175.326 176.094 0.373 0.000 1.115 323 V CA -0.994 61.611 62.300 0.508 0.000 0.998 323 V CB 1.917 33.987 31.823 0.412 0.000 1.042 323 V HN 1.006 nan 8.190 nan 0.000 0.433 324 R N 2.506 123.090 120.500 0.141 0.000 2.561 324 R HA 0.521 4.861 4.340 -0.000 0.000 0.266 324 R C -3.179 173.033 176.300 -0.147 0.000 1.091 324 R CA -1.545 54.416 56.100 -0.232 0.000 0.927 324 R CB 2.992 32.694 30.300 -0.996 0.000 1.240 324 R HN 0.717 nan 8.270 nan 0.000 0.449 325 P HA 0.086 nan 4.420 nan 0.000 0.268 325 P C -0.860 176.381 177.300 -0.098 0.000 1.204 325 P CA 0.075 63.131 63.100 -0.074 0.000 0.768 325 P CB 1.346 33.005 31.700 -0.068 0.000 0.842 326 A N 0.000 122.793 122.820 -0.045 0.000 2.254 326 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 326 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 326 A CB 0.000 19.005 19.000 0.009 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486