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 1qo3_1_D DATA FIRST_RESID 139 DATA SEQUENCE DKVYWFcYGM KcYYFVMDRK TWSGcKQTcQ SSSLSLLKID DEDELKFLQL DATA SEQUENCE VVPSDSCWVG LSYDNKKKDW AWIDNRPSKL ALNTRKYNIR DGGcMLLSKT DATA SEQUENCE RLDNGNcDQV FIcIcGKRLD K 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 139 D HA 0.000 nan 4.640 nan 0.000 0.175 139 D C 0.000 176.356 176.300 0.093 0.000 2.045 139 D CA 0.000 54.041 54.000 0.069 0.000 0.868 139 D CB 0.000 40.843 40.800 0.071 0.000 0.688 140 K N 0.650 121.118 120.400 0.113 0.000 2.218 140 K HA 0.580 4.921 4.320 0.036 0.000 0.276 140 K C -0.334 176.388 176.600 0.205 0.000 1.022 140 K CA -0.520 55.854 56.287 0.145 0.000 0.946 140 K CB 1.513 34.091 32.500 0.130 0.000 1.000 140 K HN 0.179 nan 8.250 nan 0.000 0.468 141 V N 3.760 123.833 119.914 0.266 0.000 2.525 141 V HA 0.142 4.284 4.120 0.036 0.000 0.299 141 V C -1.127 175.292 176.094 0.543 0.000 1.034 141 V CA -1.069 61.457 62.300 0.376 0.000 0.863 141 V CB 1.293 33.311 31.823 0.326 0.000 0.999 141 V HN 0.646 nan 8.190 nan 0.000 0.423 142 Y N 7.197 127.740 120.300 0.405 0.000 2.385 142 Y HA 0.716 5.287 4.550 0.035 0.000 0.341 142 Y C -0.789 175.417 175.900 0.510 0.000 0.965 142 Y CA -1.433 56.874 58.100 0.346 0.000 1.180 142 Y CB 0.864 39.435 38.460 0.184 0.000 1.139 142 Y HN 0.752 nan 8.280 nan 0.000 0.502 143 W N 7.317 128.667 121.300 0.084 0.000 3.038 143 W HA 0.769 5.450 4.660 0.035 0.000 0.347 143 W C -2.447 174.057 176.519 -0.025 0.000 1.219 143 W CA -1.896 55.323 57.345 -0.210 0.000 1.142 143 W CB 0.867 30.133 29.460 -0.325 0.000 1.484 143 W HN 0.651 nan 8.180 nan 0.000 0.586 144 F N -1.298 118.596 119.950 -0.095 0.000 2.878 144 F HA 0.592 5.139 4.527 0.033 0.000 0.322 144 F C -1.888 173.998 175.800 0.143 0.000 1.154 144 F CA -1.494 56.416 58.000 -0.149 0.000 0.896 144 F CB 0.099 39.017 39.000 -0.136 0.000 1.313 144 F HN 0.470 nan 8.300 nan 0.000 0.451 145 c N 1.341 120.173 118.600 0.388 0.000 2.634 145 c HA 0.818 5.409 4.570 0.036 0.000 0.313 145 c C -1.559 172.872 174.090 0.569 0.000 1.198 145 c CA -0.792 55.752 56.329 0.358 0.000 1.605 145 c CB 1.269 43.917 42.510 0.231 0.000 2.196 145 c HN 0.824 nan 8.230 nan 0.000 0.486 146 Y N 1.064 121.583 120.300 0.366 0.000 2.401 146 Y HA 0.576 5.142 4.550 0.027 0.000 0.330 146 Y C 0.468 176.435 175.900 0.112 0.000 1.071 146 Y CA 1.063 59.305 58.100 0.236 0.000 1.049 146 Y CB 1.238 39.860 38.460 0.270 0.000 1.239 146 Y HN 1.238 nan 8.280 nan 0.000 0.437 147 G N 4.513 113.134 108.800 -0.298 0.000 2.561 147 G HA2 -0.288 3.694 3.960 0.036 0.000 0.289 147 G HA3 -0.288 3.694 3.960 0.036 0.000 0.289 147 G C 0.311 175.164 174.900 -0.077 0.000 1.169 147 G CA 0.497 45.444 45.100 -0.254 0.000 0.980 147 G HN 0.580 nan 8.290 nan 0.000 0.550 148 M N 1.617 121.186 119.600 -0.051 0.000 2.549 148 M HA 0.368 4.870 4.480 0.036 0.000 0.273 148 M C 0.497 176.775 176.300 -0.037 0.000 1.213 148 M CA 0.635 55.916 55.300 -0.033 0.000 0.976 148 M CB -0.362 32.214 32.600 -0.039 0.000 1.457 148 M HN 0.406 nan 8.290 nan 0.000 0.485 149 K N -0.659 119.721 120.400 -0.032 0.000 2.477 149 K HA 0.588 4.930 4.320 0.036 0.000 0.255 149 K C -1.244 175.215 176.600 -0.236 0.000 0.952 149 K CA -0.562 55.620 56.287 -0.175 0.000 0.826 149 K CB 2.859 35.179 32.500 -0.299 0.000 1.331 149 K HN -0.015 nan 8.250 nan 0.000 0.437 150 c N 1.502 119.885 118.600 -0.361 0.000 2.493 150 c HA 0.589 5.181 4.570 0.036 0.000 0.326 150 c C -1.112 172.566 174.090 -0.686 0.000 1.200 150 c CA -0.870 55.258 56.329 -0.336 0.000 1.739 150 c CB -0.061 42.397 42.510 -0.087 0.000 2.300 150 c HN 0.680 nan 8.230 nan 0.000 0.500 151 Y N 0.641 120.561 120.300 -0.633 0.000 2.376 151 Y HA 0.553 5.126 4.550 0.037 0.000 0.340 151 Y C -0.597 174.841 175.900 -0.770 0.000 0.965 151 Y CA -0.681 57.036 58.100 -0.638 0.000 1.078 151 Y CB 0.801 38.837 38.460 -0.707 0.000 1.193 151 Y HN 0.590 nan 8.280 nan 0.000 0.452 152 Y N 2.886 123.106 120.300 -0.132 0.000 2.338 152 Y HA 0.459 5.032 4.550 0.037 0.000 0.328 152 Y C -1.155 174.709 175.900 -0.060 0.000 0.965 152 Y CA -1.388 56.708 58.100 -0.007 0.000 1.208 152 Y CB 0.718 39.150 38.460 -0.046 0.000 1.132 152 Y HN 0.458 nan 8.280 nan 0.000 0.469 153 F N 2.851 122.889 119.950 0.146 0.000 2.375 153 F HA 0.364 4.910 4.527 0.032 0.000 0.362 153 F C 0.035 175.979 175.800 0.240 0.000 1.129 153 F CA -1.049 57.069 58.000 0.196 0.000 1.154 153 F CB 0.749 39.908 39.000 0.264 0.000 1.205 153 F HN 0.132 nan 8.300 nan 0.000 0.513 154 V N 5.774 125.870 119.914 0.302 0.000 2.370 154 V HA 0.022 4.164 4.120 0.036 0.000 0.257 154 V C 0.859 177.101 176.094 0.247 0.000 1.064 154 V CA -0.380 62.060 62.300 0.234 0.000 0.975 154 V CB 0.359 32.271 31.823 0.148 0.000 1.067 154 V HN 0.581 nan 8.190 nan 0.000 0.485 155 M N 3.330 123.077 119.600 0.245 0.000 3.168 155 M HA 0.238 4.740 4.480 0.036 0.000 0.202 155 M C 0.036 176.420 176.300 0.141 0.000 1.310 155 M CA 0.307 55.728 55.300 0.202 0.000 1.302 155 M CB -1.487 31.224 32.600 0.185 0.000 1.484 155 M HN 0.670 nan 8.290 nan 0.000 0.434 156 D N 0.359 120.841 120.400 0.137 0.000 2.787 156 D HA 0.357 5.019 4.640 0.036 0.000 0.246 156 D C -0.670 175.701 176.300 0.118 0.000 1.150 156 D CA -0.512 53.551 54.000 0.104 0.000 0.864 156 D CB 1.577 42.431 40.800 0.090 0.000 1.481 156 D HN 0.136 nan 8.370 nan 0.000 0.509 157 R N 3.027 123.581 120.500 0.090 0.000 2.267 157 R HA 0.480 4.841 4.340 0.036 0.000 0.319 157 R C -0.059 176.323 176.300 0.136 0.000 1.067 157 R CA -0.154 56.005 56.100 0.097 0.000 0.936 157 R CB 0.844 31.145 30.300 0.001 0.000 1.006 157 R HN 0.293 nan 8.270 nan 0.000 0.452 158 K N 0.797 121.343 120.400 0.243 0.000 2.444 158 K HA 0.306 4.648 4.320 0.036 0.000 0.252 158 K C -0.183 176.693 176.600 0.460 0.000 0.993 158 K CA -0.995 55.447 56.287 0.258 0.000 0.847 158 K CB 1.807 34.419 32.500 0.187 0.000 1.340 158 K HN 0.565 nan 8.250 nan 0.000 0.446 159 T N -2.457 112.294 114.554 0.328 0.000 2.802 159 T HA -0.032 4.340 4.350 0.036 0.000 0.305 159 T C 0.886 175.661 174.700 0.125 0.000 1.053 159 T CA -0.346 61.971 62.100 0.362 0.000 1.058 159 T CB 0.425 69.404 68.868 0.186 0.000 0.988 159 T HN 0.787 nan 8.240 nan 0.000 0.539 160 W N 1.022 122.000 121.300 -0.536 0.000 2.338 160 W HA -0.165 4.515 4.660 0.033 0.000 0.304 160 W C 2.897 179.148 176.519 -0.446 0.000 1.212 160 W CA 2.147 58.811 57.345 -1.135 0.000 1.264 160 W CB -0.661 28.015 29.460 -1.306 0.000 1.142 160 W HN 0.766 nan 8.180 nan 0.000 0.512 161 S N -0.248 115.422 115.700 -0.051 0.000 2.382 161 S HA -0.103 4.388 4.470 0.036 0.000 0.228 161 S C 2.066 176.564 174.600 -0.170 0.000 1.027 161 S CA 1.792 59.938 58.200 -0.091 0.000 0.991 161 S CB -1.119 62.114 63.200 0.054 0.000 0.823 161 S HN 0.381 nan 8.310 nan 0.000 0.469 162 G N 0.160 108.910 108.800 -0.083 0.000 2.418 162 G HA2 -0.210 3.771 3.960 0.036 0.000 0.217 162 G HA3 -0.210 3.771 3.960 0.036 0.000 0.217 162 G C 1.678 176.521 174.900 -0.095 0.000 1.158 162 G CA 1.115 46.187 45.100 -0.047 0.000 0.771 162 G HN 0.624 nan 8.290 nan 0.000 0.545 163 c N -0.102 118.413 118.600 -0.141 0.000 2.446 163 c HA 0.072 4.664 4.570 0.036 0.000 0.277 163 c C 2.744 176.661 174.090 -0.289 0.000 1.275 163 c CA 1.151 57.388 56.329 -0.153 0.000 1.727 163 c CB -0.595 41.856 42.510 -0.098 0.000 2.010 163 c HN 0.555 nan 8.230 nan 0.000 0.486 164 K N 0.403 120.493 120.400 -0.517 0.000 2.063 164 K HA -0.213 4.129 4.320 0.036 0.000 0.208 164 K C 2.156 178.591 176.600 -0.274 0.000 1.048 164 K CA 1.556 57.539 56.287 -0.506 0.000 0.928 164 K CB -0.176 31.879 32.500 -0.742 0.000 0.713 164 K HN 0.555 nan 8.250 nan 0.000 0.442 165 Q N -0.623 119.048 119.800 -0.215 0.000 2.079 165 Q HA -0.118 4.244 4.340 0.036 0.000 0.200 165 Q C 2.013 177.946 176.000 -0.111 0.000 0.974 165 Q CA 1.961 57.684 55.803 -0.133 0.000 0.840 165 Q CB 0.023 28.704 28.738 -0.095 0.000 0.898 165 Q HN 0.342 nan 8.270 nan 0.000 0.430 166 T N 0.129 114.620 114.554 -0.104 0.000 2.746 166 T HA -0.179 4.193 4.350 0.036 0.000 0.267 166 T C 1.995 176.633 174.700 -0.102 0.000 1.039 166 T CA 1.241 63.293 62.100 -0.080 0.000 1.142 166 T CB -0.321 68.519 68.868 -0.047 0.000 0.866 166 T HN 0.386 nan 8.240 nan 0.000 0.444 167 c N 1.883 120.409 118.600 -0.123 0.000 2.476 167 c HA -0.069 4.522 4.570 0.036 0.000 0.278 167 c C 2.908 176.917 174.090 -0.135 0.000 1.274 167 c CA 0.815 57.064 56.329 -0.133 0.000 1.713 167 c CB -1.249 41.182 42.510 -0.131 0.000 2.039 167 c HN 0.722 nan 8.230 nan 0.000 0.484 168 Q N 0.655 120.380 119.800 -0.124 0.000 2.369 168 Q HA -0.063 4.298 4.340 0.036 0.000 0.206 168 Q C 1.764 177.704 176.000 -0.100 0.000 0.963 168 Q CA 1.564 57.303 55.803 -0.107 0.000 0.894 168 Q CB -0.411 28.272 28.738 -0.093 0.000 0.965 168 Q HN 0.508 nan 8.270 nan 0.000 0.475 169 S N 0.740 116.380 115.700 -0.099 0.000 2.453 169 S HA 0.004 4.496 4.470 0.036 0.000 0.231 169 S C 1.259 175.798 174.600 -0.103 0.000 1.005 169 S CA 0.896 59.043 58.200 -0.088 0.000 0.949 169 S CB 0.105 63.259 63.200 -0.076 0.000 0.774 169 S HN 0.356 nan 8.310 nan 0.000 0.510 170 S N 1.026 116.647 115.700 -0.132 0.000 2.574 170 S HA 0.267 4.759 4.470 0.036 0.000 0.242 170 S C 0.390 174.879 174.600 -0.184 0.000 0.982 170 S CA -0.206 57.893 58.200 -0.168 0.000 0.977 170 S CB 0.259 63.328 63.200 -0.219 0.000 0.814 170 S HN 0.342 nan 8.310 nan 0.000 0.464 171 S N 0.984 116.599 115.700 -0.143 0.000 3.698 171 S HA -0.134 4.358 4.470 0.036 0.000 0.338 171 S C -0.059 174.453 174.600 -0.146 0.000 1.089 171 S CA 0.574 58.696 58.200 -0.129 0.000 0.991 171 S CB -1.767 61.360 63.200 -0.121 0.000 0.909 171 S HN 0.542 nan 8.310 nan 0.000 0.485 172 L N -0.134 120.996 121.223 -0.154 0.000 2.194 172 L HA 0.863 5.224 4.340 0.036 0.000 0.248 172 L C 0.230 177.035 176.870 -0.108 0.000 1.071 172 L CA -0.793 53.958 54.840 -0.148 0.000 0.901 172 L CB 1.911 43.844 42.059 -0.210 0.000 1.497 172 L HN 0.297 nan 8.230 nan 0.000 0.442 173 S N 0.076 115.725 115.700 -0.086 0.000 2.540 173 S HA 0.527 5.018 4.470 0.036 0.000 0.275 173 S C -1.040 173.529 174.600 -0.051 0.000 1.123 173 S CA -0.709 57.452 58.200 -0.065 0.000 0.907 173 S CB 1.800 64.980 63.200 -0.032 0.000 1.081 173 S HN 0.426 nan 8.310 nan 0.000 0.476 174 L N 3.077 124.258 121.223 -0.071 0.000 2.628 174 L HA 0.235 4.597 4.340 0.036 0.000 0.274 174 L C 0.139 177.048 176.870 0.064 0.000 1.209 174 L CA -0.182 54.626 54.840 -0.053 0.000 0.930 174 L CB -0.508 41.444 42.059 -0.179 0.000 1.183 174 L HN 0.836 nan 8.230 nan 0.000 0.492 175 L N 5.495 126.766 121.223 0.080 0.000 2.742 175 L HA -0.117 4.245 4.340 0.036 0.000 0.297 175 L C 0.179 177.196 176.870 0.244 0.000 1.238 175 L CA 1.083 56.002 54.840 0.133 0.000 0.895 175 L CB -0.154 41.989 42.059 0.141 0.000 1.166 175 L HN 0.787 nan 8.230 nan 0.000 0.494 176 K N 5.973 126.453 120.400 0.133 0.000 2.323 176 K HA 0.523 4.865 4.320 0.036 0.000 0.259 176 K C -0.967 175.526 176.600 -0.178 0.000 0.947 176 K CA -0.615 55.665 56.287 -0.012 0.000 0.819 176 K CB 0.769 33.201 32.500 -0.114 0.000 1.109 176 K HN 0.658 nan 8.250 nan 0.000 0.429 177 I N 4.417 124.744 120.570 -0.405 0.000 2.342 177 I HA 0.078 4.270 4.170 0.036 0.000 0.291 177 I C 0.371 176.264 176.117 -0.374 0.000 1.010 177 I CA -0.491 60.699 61.300 -0.184 0.000 1.308 177 I CB 1.413 39.451 38.000 0.063 0.000 1.400 177 I HN 0.722 nan 8.210 nan 0.000 0.488 178 D N 4.218 124.519 120.400 -0.164 0.000 2.327 178 D HA 0.036 4.697 4.640 0.036 0.000 0.205 178 D C -0.151 176.103 176.300 -0.077 0.000 0.989 178 D CA 0.745 54.648 54.000 -0.161 0.000 0.873 178 D CB 0.278 41.024 40.800 -0.090 0.000 0.955 178 D HN 0.752 nan 8.370 nan 0.000 0.515 179 D N -1.789 118.606 120.400 -0.008 0.000 2.725 179 D HA 0.087 4.749 4.640 0.036 0.000 0.292 179 D C 0.606 176.947 176.300 0.068 0.000 1.288 179 D CA -0.619 53.399 54.000 0.029 0.000 0.784 179 D CB 1.143 41.960 40.800 0.028 0.000 1.308 179 D HN -0.426 nan 8.370 nan 0.000 0.429 180 E N 0.074 120.316 120.200 0.070 0.000 2.085 180 E HA -0.175 4.197 4.350 0.036 0.000 0.194 180 E C 0.866 177.523 176.600 0.095 0.000 0.994 180 E CA 1.380 57.828 56.400 0.081 0.000 0.801 180 E CB -0.151 29.589 29.700 0.066 0.000 0.743 180 E HN 0.481 nan 8.360 nan 0.000 0.453 181 D N 0.432 120.887 120.400 0.092 0.000 2.144 181 D HA -0.160 4.502 4.640 0.036 0.000 0.200 181 D C 1.894 178.297 176.300 0.172 0.000 0.978 181 D CA 0.808 54.876 54.000 0.114 0.000 0.833 181 D CB -0.115 40.739 40.800 0.090 0.000 0.961 181 D HN 0.359 nan 8.370 nan 0.000 0.470 182 E N 0.267 120.569 120.200 0.171 0.000 2.107 182 E HA -0.144 4.228 4.350 0.036 0.000 0.191 182 E C 2.156 178.899 176.600 0.238 0.000 0.982 182 E CA 0.225 56.774 56.400 0.248 0.000 0.809 182 E CB 0.016 29.847 29.700 0.218 0.000 0.756 182 E HN 0.045 nan 8.360 nan 0.000 0.459 183 L N 1.540 122.864 121.223 0.168 0.000 1.994 183 L HA -0.178 4.184 4.340 0.036 0.000 0.208 183 L C 1.975 178.912 176.870 0.113 0.000 1.071 183 L CA 1.956 56.880 54.840 0.140 0.000 0.745 183 L CB -0.305 41.830 42.059 0.127 0.000 0.892 183 L HN -0.035 nan 8.230 nan 0.000 0.431 184 K N -1.305 119.164 120.400 0.116 0.000 2.097 184 K HA -0.206 4.136 4.320 0.036 0.000 0.206 184 K C 2.087 178.735 176.600 0.080 0.000 1.049 184 K CA 1.757 58.096 56.287 0.087 0.000 0.933 184 K CB -0.502 32.053 32.500 0.091 0.000 0.717 184 K HN 0.337 nan 8.250 nan 0.000 0.442 185 F N 1.889 121.838 119.950 -0.001 0.000 2.075 185 F HA -0.144 4.396 4.527 0.021 0.000 0.297 185 F C 1.773 177.520 175.800 -0.089 0.000 1.113 185 F CA 1.268 59.231 58.000 -0.062 0.000 1.218 185 F CB -0.355 38.615 39.000 -0.050 0.000 0.984 185 F HN -0.126 nan 8.300 nan 0.000 0.472 186 L N 0.104 121.172 121.223 -0.260 0.000 2.083 186 L HA -0.256 4.106 4.340 0.036 0.000 0.209 186 L C 2.532 179.290 176.870 -0.187 0.000 1.083 186 L CA 1.540 56.199 54.840 -0.301 0.000 0.752 186 L CB -0.754 41.287 42.059 -0.030 0.000 0.899 186 L HN 0.281 nan 8.230 nan 0.000 0.433 187 Q N -0.361 119.381 119.800 -0.097 0.000 2.226 187 Q HA -0.181 4.180 4.340 0.036 0.000 0.204 187 Q C 2.257 178.185 176.000 -0.121 0.000 0.975 187 Q CA 1.076 56.843 55.803 -0.060 0.000 0.866 187 Q CB -0.049 28.679 28.738 -0.016 0.000 0.915 187 Q HN 0.571 nan 8.270 nan 0.000 0.440 188 L N -0.104 120.993 121.223 -0.211 0.000 2.156 188 L HA -0.081 4.281 4.340 0.036 0.000 0.208 188 L C 2.078 178.779 176.870 -0.281 0.000 1.095 188 L CA 0.689 55.390 54.840 -0.231 0.000 0.770 188 L CB -0.202 41.703 42.059 -0.256 0.000 0.914 188 L HN 0.184 nan 8.230 nan 0.000 0.439 189 V N -4.634 115.055 119.914 -0.374 0.000 3.621 189 V HA 0.206 4.348 4.120 0.036 0.000 0.285 189 V C 0.998 176.968 176.094 -0.206 0.000 1.346 189 V CA -0.435 61.670 62.300 -0.325 0.000 1.104 189 V CB -0.013 31.511 31.823 -0.499 0.000 0.913 189 V HN -0.040 nan 8.190 nan 0.000 0.432 190 V N 4.141 123.973 119.914 -0.137 0.000 2.673 190 V HA 0.157 4.298 4.120 0.036 0.000 0.303 190 V C -1.230 174.780 176.094 -0.140 0.000 1.046 190 V CA -0.441 61.814 62.300 -0.075 0.000 1.126 190 V CB 0.932 32.792 31.823 0.061 0.000 0.934 190 V HN 0.476 nan 8.190 nan 0.000 0.487 191 P HA 0.073 nan 4.420 nan 0.000 0.231 191 P C 0.152 177.398 177.300 -0.089 0.000 1.756 191 P CA 0.023 63.011 63.100 -0.186 0.000 0.990 191 P CB -0.081 31.490 31.700 -0.215 0.000 1.973 192 S N -0.452 115.203 115.700 -0.074 0.000 3.477 192 S HA -0.192 4.300 4.470 0.036 0.000 0.371 192 S C 0.140 174.735 174.600 -0.007 0.000 0.965 192 S CA 1.311 59.486 58.200 -0.043 0.000 1.239 192 S CB -1.512 61.652 63.200 -0.059 0.000 0.918 192 S HN 0.635 nan 8.310 nan 0.000 0.498 193 D N -1.292 119.123 120.400 0.024 0.000 2.671 193 D HA 0.491 5.152 4.640 0.036 0.000 0.273 193 D C -0.819 175.527 176.300 0.077 0.000 1.264 193 D CA -0.317 53.718 54.000 0.059 0.000 0.788 193 D CB 1.288 42.133 40.800 0.076 0.000 1.324 193 D HN 0.025 nan 8.370 nan 0.000 0.424 194 S N 0.078 115.838 115.700 0.100 0.000 2.537 194 S HA 0.627 5.119 4.470 0.036 0.000 0.275 194 S C -0.609 173.986 174.600 -0.008 0.000 1.272 194 S CA -0.368 57.834 58.200 0.005 0.000 1.050 194 S CB 0.323 63.478 63.200 -0.075 0.000 0.961 194 S HN 0.443 nan 8.310 nan 0.000 0.496 195 C N 2.563 121.821 119.300 -0.069 0.000 2.547 195 C HA 0.447 4.929 4.460 0.036 0.000 0.313 195 C C -0.403 174.596 174.990 0.016 0.000 1.191 195 C CA -1.440 57.585 59.018 0.012 0.000 1.474 195 C CB 0.017 27.884 27.740 0.212 0.000 2.081 195 C HN 0.986 nan 8.230 nan 0.000 0.476 196 W N 2.366 123.731 121.300 0.108 0.000 2.251 196 W HA 0.477 5.158 4.660 0.034 0.000 0.327 196 W C 0.530 177.127 176.519 0.130 0.000 1.361 196 W CA -0.289 57.138 57.345 0.138 0.000 1.234 196 W CB 0.694 30.254 29.460 0.167 0.000 1.212 196 W HN 0.671 nan 8.180 nan 0.000 0.557 197 V N 0.738 120.963 119.914 0.520 0.000 3.126 197 V HA 0.777 4.919 4.120 0.036 0.000 0.314 197 V C 0.463 176.845 176.094 0.479 0.000 1.138 197 V CA -1.019 61.513 62.300 0.386 0.000 1.034 197 V CB 1.388 33.425 31.823 0.357 0.000 1.075 197 V HN 0.666 nan 8.190 nan 0.000 0.442 198 G N 1.023 110.091 108.800 0.447 0.000 3.392 198 G HA2 0.407 4.389 3.960 0.036 0.000 0.247 198 G HA3 0.407 4.389 3.960 0.036 0.000 0.247 198 G C -0.469 174.706 174.900 0.459 0.000 1.161 198 G CA 0.281 45.679 45.100 0.498 0.000 1.739 198 G HN 0.838 nan 8.290 nan 0.000 0.619 199 L N 1.327 122.664 121.223 0.190 0.000 2.381 199 L HA 0.778 5.140 4.340 0.036 0.000 0.274 199 L C -0.282 176.527 176.870 -0.102 0.000 0.988 199 L CA -0.779 53.882 54.840 -0.299 0.000 0.824 199 L CB 2.075 43.515 42.059 -1.032 0.000 1.263 199 L HN 0.130 nan 8.230 nan 0.000 0.410 200 S N 3.110 118.717 115.700 -0.155 0.000 2.607 200 S HA 0.533 5.025 4.470 0.036 0.000 0.273 200 S C -1.235 172.962 174.600 -0.671 0.000 1.148 200 S CA -0.729 57.184 58.200 -0.479 0.000 0.833 200 S CB 0.932 63.438 63.200 -1.157 0.000 1.130 200 S HN 0.537 nan 8.310 nan 0.000 0.470 201 Y N 1.748 121.201 120.300 -1.411 0.000 2.316 201 Y HA 0.492 5.063 4.550 0.035 0.000 0.331 201 Y C -0.314 175.145 175.900 -0.734 0.000 1.083 201 Y CA -0.182 57.065 58.100 -1.421 0.000 1.206 201 Y CB 0.948 38.426 38.460 -1.636 0.000 1.195 201 Y HN 0.826 nan 8.280 nan 0.000 0.497 202 D N 5.350 125.127 120.400 -1.039 0.000 2.412 202 D HA 0.066 4.728 4.640 0.036 0.000 0.224 202 D C 0.540 176.296 176.300 -0.906 0.000 1.093 202 D CA -0.386 53.186 54.000 -0.713 0.000 0.850 202 D CB 0.415 40.939 40.800 -0.459 0.000 1.046 202 D HN 0.771 nan 8.370 nan 0.000 0.507 203 N N 3.631 121.971 118.700 -0.599 0.000 2.364 203 N HA -0.185 4.577 4.740 0.036 0.000 0.183 203 N C 0.836 176.190 175.510 -0.260 0.000 1.022 203 N CA 0.817 53.645 53.050 -0.369 0.000 0.883 203 N CB 0.142 38.552 38.487 -0.128 0.000 0.965 203 N HN 0.410 nan 8.380 nan 0.000 0.438 204 K N 0.373 120.625 120.400 -0.247 0.000 2.284 204 K HA 0.163 4.504 4.320 0.036 0.000 0.198 204 K C 1.656 178.158 176.600 -0.165 0.000 1.048 204 K CA 0.408 56.598 56.287 -0.161 0.000 0.987 204 K CB 0.337 32.763 32.500 -0.123 0.000 0.800 204 K HN 0.128 nan 8.250 nan 0.000 0.486 205 K N 0.764 121.025 120.400 -0.232 0.000 2.379 205 K HA 0.091 4.433 4.320 0.036 0.000 0.194 205 K C -0.285 176.190 176.600 -0.209 0.000 1.031 205 K CA 0.130 56.305 56.287 -0.186 0.000 1.037 205 K CB 0.403 32.796 32.500 -0.178 0.000 0.824 205 K HN -0.032 nan 8.250 nan 0.000 0.516 206 K N 2.034 122.225 120.400 -0.348 0.000 3.257 206 K HA -0.215 4.127 4.320 0.036 0.000 0.270 206 K C -0.886 175.615 176.600 -0.165 0.000 0.984 206 K CA 0.805 56.925 56.287 -0.279 0.000 0.739 206 K CB -1.036 31.449 32.500 -0.025 0.000 1.351 206 K HN 0.303 nan 8.250 nan 0.000 0.463 207 D N -1.522 118.624 120.400 -0.424 0.000 2.683 207 D HA 0.346 5.008 4.640 0.036 0.000 0.246 207 D C -1.323 174.870 176.300 -0.179 0.000 1.238 207 D CA -0.545 53.419 54.000 -0.059 0.000 0.759 207 D CB 0.610 41.425 40.800 0.024 0.000 1.349 207 D HN 0.074 nan 8.370 nan 0.000 0.426 208 W N 1.582 122.894 121.300 0.019 0.000 2.261 208 W HA 0.694 5.381 4.660 0.044 0.000 0.323 208 W C 0.197 176.638 176.519 -0.130 0.000 1.243 208 W CA -0.201 57.102 57.345 -0.070 0.000 1.210 208 W CB 1.460 30.873 29.460 -0.078 0.000 1.149 208 W HN 0.454 nan 8.180 nan 0.000 0.562 209 A N 2.918 125.744 122.820 0.011 0.000 2.488 209 A HA 0.645 4.986 4.320 0.036 0.000 0.298 209 A C -1.649 175.924 177.584 -0.018 0.000 1.044 209 A CA -1.001 51.043 52.037 0.012 0.000 0.693 209 A CB 0.347 19.359 19.000 0.019 0.000 1.272 209 A HN 0.636 nan 8.150 nan 0.000 0.402 210 W N 1.844 123.220 121.300 0.127 0.000 2.093 210 W HA 0.231 4.911 4.660 0.033 0.000 0.352 210 W C 1.620 178.215 176.519 0.127 0.000 1.294 210 W CA -0.179 57.248 57.345 0.137 0.000 1.290 210 W CB 0.367 29.894 29.460 0.111 0.000 1.149 210 W HN 0.621 nan 8.180 nan 0.000 0.606 211 I N 2.408 123.240 120.570 0.437 0.000 2.248 211 I HA -0.294 3.898 4.170 0.036 0.000 0.248 211 I C 1.702 177.937 176.117 0.196 0.000 1.107 211 I CA 2.170 63.642 61.300 0.287 0.000 1.373 211 I CB -0.840 37.306 38.000 0.243 0.000 1.055 211 I HN 0.561 nan 8.210 nan 0.000 0.418 212 D N -0.559 119.960 120.400 0.199 0.000 2.328 212 D HA -0.128 4.534 4.640 0.036 0.000 0.226 212 D C 1.011 177.382 176.300 0.118 0.000 1.066 212 D CA 0.325 54.397 54.000 0.120 0.000 0.861 212 D CB -1.058 39.791 40.800 0.080 0.000 0.912 212 D HN 0.426 nan 8.370 nan 0.000 0.521 213 N N 0.029 118.825 118.700 0.159 0.000 2.725 213 N HA -0.229 4.533 4.740 0.036 0.000 0.249 213 N C -1.063 174.522 175.510 0.125 0.000 1.103 213 N CA 0.708 53.836 53.050 0.130 0.000 0.707 213 N CB -0.741 37.791 38.487 0.076 0.000 1.043 213 N HN 0.387 nan 8.380 nan 0.000 0.553 214 R N -0.409 120.183 120.500 0.154 0.000 2.837 214 R HA 0.532 4.893 4.340 0.036 0.000 0.271 214 R C -2.364 174.028 176.300 0.154 0.000 0.993 214 R CA -1.690 54.479 56.100 0.115 0.000 0.931 214 R CB 1.611 31.948 30.300 0.060 0.000 1.206 214 R HN 0.068 nan 8.270 nan 0.000 0.474 215 P HA 0.029 nan 4.420 nan 0.000 0.274 215 P C -0.728 176.569 177.300 -0.005 0.000 1.260 215 P CA -0.185 62.992 63.100 0.130 0.000 0.793 215 P CB 0.980 32.740 31.700 0.101 0.000 1.048 216 S N -0.506 115.182 115.700 -0.021 0.000 2.570 216 S HA 0.324 4.815 4.470 0.036 0.000 0.286 216 S C 0.712 175.295 174.600 -0.028 0.000 1.099 216 S CA -0.743 57.361 58.200 -0.160 0.000 0.913 216 S CB 1.034 63.975 63.200 -0.433 0.000 1.085 216 S HN 0.169 nan 8.310 nan 0.000 0.480 217 K N 1.588 121.963 120.400 -0.042 0.000 2.486 217 K HA 0.127 4.469 4.320 0.036 0.000 0.194 217 K C 0.424 177.043 176.600 0.032 0.000 1.033 217 K CA 0.178 56.468 56.287 0.004 0.000 1.004 217 K CB -0.872 31.626 32.500 -0.003 0.000 0.798 217 K HN 0.513 nan 8.250 nan 0.000 0.495 218 L N 2.140 123.383 121.223 0.034 0.000 2.433 218 L HA 0.136 4.497 4.340 0.036 0.000 0.284 218 L C -0.317 176.638 176.870 0.142 0.000 1.120 218 L CA -0.248 54.647 54.840 0.091 0.000 0.879 218 L CB -0.141 41.987 42.059 0.115 0.000 1.232 218 L HN 0.076 nan 8.230 nan 0.000 0.454 219 A N 7.066 129.952 122.820 0.109 0.000 2.515 219 A HA 0.390 4.732 4.320 0.036 0.000 0.263 219 A C -0.384 177.273 177.584 0.122 0.000 1.096 219 A CA 0.139 52.239 52.037 0.105 0.000 0.769 219 A CB -0.492 18.550 19.000 0.070 0.000 1.040 219 A HN 0.738 nan 8.150 nan 0.000 0.505 220 L N 3.522 124.832 121.223 0.144 0.000 2.406 220 L HA 0.294 4.656 4.340 0.036 0.000 0.272 220 L C -0.009 176.914 176.870 0.089 0.000 0.980 220 L CA -0.723 54.199 54.840 0.137 0.000 0.831 220 L CB 1.882 44.070 42.059 0.216 0.000 1.253 220 L HN 0.756 nan 8.230 nan 0.000 0.406 221 N N 1.930 120.635 118.700 0.008 0.000 2.663 221 N HA 0.001 4.763 4.740 0.036 0.000 0.250 221 N C 1.199 176.664 175.510 -0.075 0.000 1.129 221 N CA 0.015 53.049 53.050 -0.027 0.000 0.995 221 N CB 1.112 39.556 38.487 -0.073 0.000 1.324 221 N HN 0.744 nan 8.380 nan 0.000 0.512 222 T N 0.616 115.199 114.554 0.048 0.000 2.969 222 T HA -0.093 4.279 4.350 0.036 0.000 0.271 222 T C 1.480 176.238 174.700 0.097 0.000 1.127 222 T CA 0.754 62.919 62.100 0.109 0.000 1.102 222 T CB 0.017 69.055 68.868 0.282 0.000 0.855 222 T HN 0.282 nan 8.240 nan 0.000 0.536 223 R N 1.201 121.710 120.500 0.016 0.000 2.236 223 R HA 0.157 4.518 4.340 0.036 0.000 0.208 223 R C 2.092 178.329 176.300 -0.105 0.000 1.036 223 R CA 0.584 56.691 56.100 0.012 0.000 1.001 223 R CB -0.222 30.081 30.300 0.007 0.000 0.896 223 R HN 0.545 nan 8.270 nan 0.000 0.464 224 K N -0.009 120.205 120.400 -0.309 0.000 2.555 224 K HA -0.044 4.298 4.320 0.036 0.000 0.193 224 K C -0.394 175.865 176.600 -0.568 0.000 1.032 224 K CA 0.627 56.630 56.287 -0.474 0.000 1.004 224 K CB 0.134 32.249 32.500 -0.641 0.000 0.804 224 K HN 0.089 nan 8.250 nan 0.000 0.496 225 Y N 0.508 120.724 120.300 -0.140 0.000 2.345 225 Y HA 0.221 4.790 4.550 0.032 0.000 0.331 225 Y C -0.005 175.906 175.900 0.019 0.000 0.959 225 Y CA -1.590 56.425 58.100 -0.141 0.000 1.204 225 Y CB 0.591 38.776 38.460 -0.457 0.000 1.135 225 Y HN -0.110 nan 8.280 nan 0.000 0.477 226 N N 3.014 121.788 118.700 0.122 0.000 2.444 226 N HA 0.036 4.798 4.740 0.036 0.000 0.271 226 N C 1.020 176.549 175.510 0.031 0.000 1.069 226 N CA -0.070 53.013 53.050 0.056 0.000 0.965 226 N CB 1.079 39.576 38.487 0.017 0.000 1.092 226 N HN 0.851 nan 8.380 nan 0.000 0.476 227 I N 4.244 124.743 120.570 -0.118 0.000 2.761 227 I HA -0.196 3.996 4.170 0.036 0.000 0.266 227 I C 2.169 178.236 176.117 -0.082 0.000 1.239 227 I CA 1.216 62.380 61.300 -0.227 0.000 1.451 227 I CB -0.171 37.560 38.000 -0.448 0.000 1.096 227 I HN 0.595 nan 8.210 nan 0.000 0.465 228 R N 0.169 120.648 120.500 -0.035 0.000 2.152 228 R HA -0.130 4.231 4.340 0.036 0.000 0.232 228 R C 0.929 177.242 176.300 0.021 0.000 1.117 228 R CA 1.540 57.636 56.100 -0.006 0.000 0.981 228 R CB -0.111 30.189 30.300 0.000 0.000 0.870 228 R HN 0.420 nan 8.270 nan 0.000 0.451 229 D N -0.724 119.702 120.400 0.043 0.000 2.349 229 D HA 0.192 4.854 4.640 0.036 0.000 0.214 229 D C 0.293 176.649 176.300 0.092 0.000 1.063 229 D CA 0.828 54.868 54.000 0.068 0.000 0.847 229 D CB 1.105 41.951 40.800 0.076 0.000 0.933 229 D HN 0.418 nan 8.370 nan 0.000 0.513 230 G N -0.722 108.122 108.800 0.073 0.000 2.406 230 G HA2 0.149 4.130 3.960 0.036 0.000 0.680 230 G HA3 0.149 4.130 3.960 0.036 0.000 0.680 230 G C 0.308 175.244 174.900 0.061 0.000 1.338 230 G CA -0.429 44.719 45.100 0.080 0.000 0.941 230 G HN 0.088 nan 8.290 nan 0.000 0.633 231 G N -1.281 107.484 108.800 -0.058 0.000 3.575 231 G HA2 0.469 4.451 3.960 0.036 0.000 0.273 231 G HA3 0.469 4.451 3.960 0.036 0.000 0.273 231 G C 0.292 174.957 174.900 -0.390 0.000 1.053 231 G CA 0.753 45.664 45.100 -0.315 0.000 0.803 231 G HN 1.050 nan 8.290 nan 0.000 0.528 232 c N -0.048 118.511 118.600 -0.069 0.000 2.634 232 c HA 0.733 5.324 4.570 0.036 0.000 0.313 232 c C -0.183 174.048 174.090 0.235 0.000 1.198 232 c CA -0.845 55.352 56.329 -0.219 0.000 1.605 232 c CB 1.535 43.554 42.510 -0.819 0.000 2.196 232 c HN 0.352 nan 8.230 nan 0.000 0.486 233 M N 2.729 122.438 119.600 0.183 0.000 2.318 233 M HA 0.687 5.189 4.480 0.036 0.000 0.347 233 M C -1.069 175.389 176.300 0.264 0.000 1.175 233 M CA -0.115 55.233 55.300 0.080 0.000 1.075 233 M CB 0.550 33.034 32.600 -0.192 0.000 1.614 233 M HN 0.529 nan 8.290 nan 0.000 0.456 234 L N 4.472 125.708 121.223 0.021 0.000 2.362 234 L HA 0.671 5.032 4.340 0.036 0.000 0.271 234 L C -1.385 175.454 176.870 -0.050 0.000 1.002 234 L CA -1.085 53.687 54.840 -0.113 0.000 0.818 234 L CB 1.996 43.779 42.059 -0.460 0.000 1.298 234 L HN 0.595 nan 8.230 nan 0.000 0.420 235 L N 2.351 123.571 121.223 -0.005 0.000 2.333 235 L HA 0.696 5.058 4.340 0.036 0.000 0.280 235 L C -0.162 176.731 176.870 0.038 0.000 1.004 235 L CA 0.241 55.110 54.840 0.048 0.000 0.820 235 L CB 1.749 43.879 42.059 0.119 0.000 1.247 235 L HN 0.739 nan 8.230 nan 0.000 0.416 236 S N 2.997 118.714 115.700 0.028 0.000 2.745 236 S HA 0.551 5.043 4.470 0.036 0.000 0.306 236 S C 0.596 175.210 174.600 0.025 0.000 1.137 236 S CA -0.860 57.355 58.200 0.026 0.000 0.900 236 S CB 1.398 64.602 63.200 0.006 0.000 1.176 236 S HN 0.601 nan 8.310 nan 0.000 0.520 237 K N 0.441 120.846 120.400 0.008 0.000 2.209 237 K HA -0.037 4.305 4.320 0.036 0.000 0.204 237 K C 1.312 177.908 176.600 -0.007 0.000 1.048 237 K CA 1.706 57.987 56.287 -0.010 0.000 0.940 237 K CB -0.388 32.095 32.500 -0.029 0.000 0.729 237 K HN 0.872 nan 8.250 nan 0.000 0.451 238 T N -2.660 111.895 114.554 0.001 0.000 3.058 238 T HA 0.260 4.632 4.350 0.036 0.000 0.278 238 T C 0.388 175.096 174.700 0.012 0.000 0.974 238 T CA -0.622 61.480 62.100 0.003 0.000 0.893 238 T CB 0.425 69.293 68.868 -0.001 0.000 1.138 238 T HN -0.053 nan 8.240 nan 0.000 0.529 239 R N -0.192 120.317 120.500 0.016 0.000 2.799 239 R HA 0.761 5.123 4.340 0.036 0.000 0.270 239 R C -2.278 174.040 176.300 0.030 0.000 1.010 239 R CA -1.035 55.078 56.100 0.022 0.000 0.916 239 R CB 1.832 32.141 30.300 0.014 0.000 1.228 239 R HN 0.131 nan 8.270 nan 0.000 0.469 240 L N 1.271 122.521 121.223 0.044 0.000 2.446 240 L HA 0.526 4.888 4.340 0.036 0.000 0.268 240 L C -1.757 175.145 176.870 0.054 0.000 0.975 240 L CA -0.061 54.806 54.840 0.046 0.000 0.848 240 L CB 1.600 43.709 42.059 0.084 0.000 1.225 240 L HN 0.637 nan 8.230 nan 0.000 0.410 241 D N 2.069 122.462 120.400 -0.012 0.000 2.602 241 D HA 0.399 5.061 4.640 0.036 0.000 0.236 241 D C -1.212 175.025 176.300 -0.105 0.000 1.209 241 D CA -0.352 53.651 54.000 0.005 0.000 0.831 241 D CB 1.781 42.592 40.800 0.018 0.000 1.478 241 D HN 0.572 nan 8.370 nan 0.000 0.438 242 N N 0.641 119.285 118.700 -0.093 0.000 2.524 242 N HA 0.606 5.367 4.740 0.036 0.000 0.283 242 N C -0.006 175.534 175.510 0.051 0.000 1.142 242 N CA -0.491 52.526 53.050 -0.055 0.000 0.984 242 N CB 1.647 40.121 38.487 -0.022 0.000 1.155 242 N HN 0.382 nan 8.380 nan 0.000 0.467 243 G N -0.065 108.814 108.800 0.132 0.000 2.798 243 G HA2 0.176 4.158 3.960 0.036 0.000 0.286 243 G HA3 0.176 4.158 3.960 0.036 0.000 0.286 243 G C -1.032 174.052 174.900 0.307 0.000 1.389 243 G CA -0.761 44.427 45.100 0.147 0.000 0.894 243 G HN 0.654 nan 8.290 nan 0.000 0.488 244 N N -0.037 118.868 118.700 0.342 0.000 2.416 244 N HA 0.027 4.788 4.740 0.036 0.000 0.265 244 N C 1.543 177.342 175.510 0.482 0.000 1.195 244 N CA -0.360 52.886 53.050 0.327 0.000 0.943 244 N CB 0.522 39.173 38.487 0.274 0.000 1.115 244 N HN 0.365 nan 8.380 nan 0.000 0.481 245 c N 2.004 120.739 118.600 0.226 0.000 2.403 245 c HA -0.118 4.474 4.570 0.036 0.000 0.282 245 c C 1.563 175.771 174.090 0.197 0.000 1.297 245 c CA 0.488 56.839 56.329 0.037 0.000 1.785 245 c CB -0.452 41.962 42.510 -0.160 0.000 1.963 245 c HN 0.690 nan 8.230 nan 0.000 0.507 246 D N -0.163 120.372 120.400 0.225 0.000 2.349 246 D HA 0.019 4.681 4.640 0.036 0.000 0.215 246 D C 1.056 177.527 176.300 0.286 0.000 1.016 246 D CA 0.484 54.610 54.000 0.210 0.000 0.870 246 D CB -0.162 40.716 40.800 0.131 0.000 0.917 246 D HN 0.663 nan 8.370 nan 0.000 0.524 247 Q N 0.483 120.542 119.800 0.431 0.000 2.317 247 Q HA 0.345 4.707 4.340 0.036 0.000 0.229 247 Q C 0.058 176.330 176.000 0.452 0.000 0.984 247 Q CA -0.557 55.458 55.803 0.353 0.000 0.911 247 Q CB 2.382 31.323 28.738 0.338 0.000 1.217 247 Q HN -0.018 nan 8.270 nan 0.000 0.501 248 V N -1.001 118.949 119.914 0.060 0.000 2.435 248 V HA 0.724 4.866 4.120 0.036 0.000 0.290 248 V C -0.928 174.934 176.094 -0.386 0.000 1.030 248 V CA -0.464 61.882 62.300 0.077 0.000 0.881 248 V CB 0.361 32.205 31.823 0.034 0.000 0.983 248 V HN 0.564 nan 8.190 nan 0.000 0.445 249 F N 3.362 123.316 119.950 0.006 0.000 2.662 249 F HA 0.669 5.220 4.527 0.039 0.000 0.312 249 F C 0.174 175.957 175.800 -0.028 0.000 1.113 249 F CA -1.084 56.790 58.000 -0.211 0.000 0.951 249 F CB 1.740 40.296 39.000 -0.740 0.000 1.344 249 F HN 0.792 nan 8.300 nan 0.000 0.462 250 I N -0.179 120.517 120.570 0.211 0.000 2.938 250 I HA 0.453 4.645 4.170 0.036 0.000 0.285 250 I C -0.652 175.627 176.117 0.271 0.000 1.182 250 I CA -0.442 61.000 61.300 0.236 0.000 1.388 250 I CB 0.519 38.670 38.000 0.252 0.000 1.390 250 I HN 0.432 nan 8.210 nan 0.000 0.600 251 c N 5.121 123.874 118.600 0.255 0.000 2.366 251 c HA 0.649 5.241 4.570 0.036 0.000 0.345 251 c C 0.245 174.380 174.090 0.075 0.000 1.209 251 c CA -0.691 55.763 56.329 0.208 0.000 2.050 251 c CB 0.503 43.098 42.510 0.142 0.000 2.359 251 c HN 0.615 nan 8.230 nan 0.000 0.527 252 I N 1.689 122.249 120.570 -0.018 0.000 2.390 252 I HA 0.283 4.475 4.170 0.036 0.000 0.283 252 I C -0.366 175.684 176.117 -0.112 0.000 1.016 252 I CA 0.131 61.263 61.300 -0.279 0.000 1.151 252 I CB 0.589 38.364 38.000 -0.375 0.000 1.293 252 I HN 0.630 nan 8.210 nan 0.000 0.458 253 c N 4.476 123.029 118.600 -0.077 0.000 2.370 253 c HA 0.828 5.419 4.570 0.036 0.000 0.354 253 c C 0.943 175.044 174.090 0.019 0.000 1.218 253 c CA -0.316 56.001 56.329 -0.020 0.000 2.154 253 c CB 0.860 43.353 42.510 -0.028 0.000 2.391 253 c HN 0.925 nan 8.230 nan 0.000 0.540 254 G N 1.499 110.288 108.800 -0.018 0.000 2.533 254 G HA2 0.714 4.696 3.960 0.036 0.000 0.304 254 G HA3 0.714 4.696 3.960 0.036 0.000 0.304 254 G C -1.646 173.211 174.900 -0.072 0.000 1.263 254 G CA -0.388 44.660 45.100 -0.087 0.000 0.964 254 G HN 0.751 nan 8.290 nan 0.000 0.479 255 K N 0.901 121.235 120.400 -0.109 0.000 2.553 255 K HA 0.352 4.694 4.320 0.036 0.000 0.250 255 K C -0.758 175.776 176.600 -0.109 0.000 0.953 255 K CA -0.706 55.540 56.287 -0.068 0.000 0.800 255 K CB 1.942 34.456 32.500 0.024 0.000 1.243 255 K HN 0.539 nan 8.250 nan 0.000 0.435 256 R N 4.127 124.575 120.500 -0.087 0.000 2.297 256 R HA 0.290 4.652 4.340 0.036 0.000 0.308 256 R C 1.030 177.300 176.300 -0.050 0.000 1.029 256 R CA -0.232 55.821 56.100 -0.079 0.000 0.929 256 R CB 0.905 31.166 30.300 -0.066 0.000 1.046 256 R HN 0.560 nan 8.270 nan 0.000 0.461 257 L N 1.533 122.732 121.223 -0.041 0.000 2.249 257 L HA -0.042 4.320 4.340 0.036 0.000 0.207 257 L C 1.045 177.903 176.870 -0.021 0.000 1.090 257 L CA 0.660 55.488 54.840 -0.021 0.000 0.802 257 L CB -0.112 41.943 42.059 -0.007 0.000 0.947 257 L HN 0.688 nan 8.230 nan 0.000 0.453 258 D N 0.714 121.098 120.400 -0.027 0.000 2.352 258 D HA -0.032 4.630 4.640 0.036 0.000 0.236 258 D C 0.594 176.879 176.300 -0.025 0.000 1.148 258 D CA -0.193 53.792 54.000 -0.024 0.000 0.844 258 D CB -0.355 40.429 40.800 -0.027 0.000 0.933 258 D HN 0.370 nan 8.370 nan 0.000 0.507 259 K N 0.000 120.384 120.400 -0.026 0.000 2.780 259 K HA 0.000 4.342 4.320 0.036 0.000 0.191 259 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 259 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543