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 2zyc_1_A DATA FIRST_RESID 153 DATA SEQUENCE AQAFVDATWP QAAKAAQSLG VPAHFLVAQA ALETGWGKSQ IRNKDGTPSY DATA SEQUENCE NLFNIKAGSN WTGKVVEART VXXXXXXXKV RVERFRAYDS YEQAFQDYAD DATA SEQUENCE LVGNSPRYAK VAGKTDGHAF ARALQEGGYA TDPSYADKLA RVINGNALRQ DATA SEQUENCE RLMASAASAR GLE 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 153 A HA 0.000 nan 4.320 nan 0.000 0.244 153 A C 0.000 177.701 177.584 0.195 0.000 1.274 153 A CA 0.000 52.094 52.037 0.095 0.000 0.836 153 A CB 0.000 18.878 19.000 -0.203 0.000 0.831 154 Q N 1.100 120.954 119.800 0.091 0.000 2.084 154 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 154 Q C 1.997 178.091 176.000 0.156 0.000 0.978 154 Q CA 2.837 58.702 55.803 0.102 0.000 0.844 154 Q CB -0.469 28.291 28.738 0.037 0.000 0.898 154 Q HN 0.865 nan 8.270 nan 0.000 0.426 155 A N -0.601 122.318 122.820 0.164 0.000 1.969 155 A HA -0.126 4.194 4.320 0.001 0.000 0.218 155 A C 1.955 179.685 177.584 0.243 0.000 1.169 155 A CA 1.213 53.353 52.037 0.173 0.000 0.635 155 A CB -0.924 18.169 19.000 0.155 0.000 0.810 155 A HN 0.559 nan 8.150 nan 0.000 0.445 156 F N 0.797 120.852 119.950 0.175 0.000 2.069 156 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 156 F C 2.256 178.176 175.800 0.200 0.000 1.113 156 F CA 2.118 60.239 58.000 0.202 0.000 1.214 156 F CB -0.436 38.701 39.000 0.228 0.000 0.978 156 F HN 0.034 nan 8.300 nan 0.000 0.474 157 V N 0.732 120.824 119.914 0.296 0.000 2.287 157 V HA -0.334 3.786 4.120 0.001 0.000 0.248 157 V C 2.155 178.322 176.094 0.122 0.000 1.053 157 V CA 2.295 64.722 62.300 0.210 0.000 1.027 157 V CB -0.802 31.212 31.823 0.319 0.000 0.646 157 V HN 0.306 nan 8.190 nan 0.000 0.447 158 D N 0.408 120.876 120.400 0.114 0.000 2.123 158 D HA -0.152 4.488 4.640 0.001 0.000 0.196 158 D C 2.181 178.538 176.300 0.095 0.000 0.992 158 D CA 1.762 55.817 54.000 0.091 0.000 0.833 158 D CB -0.366 40.477 40.800 0.072 0.000 0.954 158 D HN 0.472 nan 8.370 nan 0.000 0.455 159 A N 0.428 123.291 122.820 0.071 0.000 1.897 159 A HA -0.118 4.202 4.320 0.001 0.000 0.215 159 A C 2.335 179.919 177.584 -0.001 0.000 1.181 159 A CA 2.359 54.448 52.037 0.086 0.000 0.620 159 A CB -0.815 18.299 19.000 0.191 0.000 0.821 159 A HN 0.385 nan 8.150 nan 0.000 0.443 160 T N -4.632 109.817 114.554 -0.174 0.000 3.014 160 T HA -0.142 4.209 4.350 0.001 0.000 0.263 160 T C 1.781 176.304 174.700 -0.295 0.000 1.078 160 T CA 0.862 62.767 62.100 -0.325 0.000 1.135 160 T CB -0.468 68.088 68.868 -0.520 0.000 0.895 160 T HN 0.603 nan 8.240 nan 0.000 0.480 161 W N 3.268 124.434 121.300 -0.224 0.000 2.301 161 W HA -0.120 4.542 4.660 0.003 0.000 0.325 161 W C -1.686 174.711 176.519 -0.204 0.000 1.250 161 W CA 1.792 59.039 57.345 -0.164 0.000 1.261 161 W CB -1.462 27.951 29.460 -0.079 0.000 1.157 161 W HN 0.291 nan 8.180 nan 0.000 0.473 162 P HA -0.179 nan 4.420 nan 0.000 0.217 162 P C 1.405 178.456 177.300 -0.416 0.000 1.150 162 P CA 2.308 65.250 63.100 -0.263 0.000 0.832 162 P CB -0.205 31.465 31.700 -0.049 0.000 0.787 163 Q N -0.577 118.915 119.800 -0.514 0.000 2.123 163 Q HA -0.000 4.341 4.340 0.001 0.000 0.199 163 Q C 2.274 177.700 176.000 -0.956 0.000 0.966 163 Q CA 1.694 57.080 55.803 -0.696 0.000 0.845 163 Q CB -1.357 26.888 28.738 -0.821 0.000 0.907 163 Q HN 0.133 nan 8.270 nan 0.000 0.439 164 A N 0.685 122.826 122.820 -1.131 0.000 1.902 164 A HA -0.138 4.183 4.320 0.001 0.000 0.217 164 A C 2.252 179.517 177.584 -0.532 0.000 1.181 164 A CA 1.787 53.427 52.037 -0.661 0.000 0.623 164 A CB -1.048 17.697 19.000 -0.425 0.000 0.818 164 A HN 0.379 nan 8.150 nan 0.000 0.443 165 A N -0.116 122.247 122.820 -0.762 0.000 1.883 165 A HA -0.203 4.117 4.320 0.001 0.000 0.217 165 A C 2.152 179.516 177.584 -0.366 0.000 1.186 165 A CA 2.142 53.781 52.037 -0.663 0.000 0.624 165 A CB -0.529 17.995 19.000 -0.793 0.000 0.822 165 A HN 0.582 nan 8.150 nan 0.000 0.444 166 K N -0.364 119.847 120.400 -0.314 0.000 2.009 166 K HA -0.129 4.191 4.320 0.001 0.000 0.210 166 K C 2.166 178.683 176.600 -0.138 0.000 1.049 166 K CA 1.457 57.632 56.287 -0.188 0.000 0.929 166 K CB -0.378 32.030 32.500 -0.153 0.000 0.714 166 K HN 0.352 nan 8.250 nan 0.000 0.440 167 A N 0.961 123.709 122.820 -0.120 0.000 1.902 167 A HA -0.074 4.247 4.320 0.001 0.000 0.217 167 A C 2.343 179.885 177.584 -0.071 0.000 1.181 167 A CA 1.841 53.859 52.037 -0.031 0.000 0.623 167 A CB -0.846 18.239 19.000 0.141 0.000 0.818 167 A HN 0.515 nan 8.150 nan 0.000 0.443 168 A N -0.711 122.035 122.820 -0.123 0.000 1.933 168 A HA -0.226 4.094 4.320 0.001 0.000 0.218 168 A C 2.100 179.598 177.584 -0.144 0.000 1.175 168 A CA 1.738 53.682 52.037 -0.154 0.000 0.628 168 A CB -0.558 18.299 19.000 -0.238 0.000 0.814 168 A HN 0.657 nan 8.150 nan 0.000 0.444 169 Q N -0.138 119.577 119.800 -0.142 0.000 2.167 169 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 169 Q C 2.375 178.327 176.000 -0.080 0.000 0.970 169 Q CA 1.751 57.489 55.803 -0.109 0.000 0.855 169 Q CB -0.198 28.477 28.738 -0.105 0.000 0.911 169 Q HN 0.853 nan 8.270 nan 0.000 0.438 170 S N -0.255 115.401 115.700 -0.074 0.000 2.461 170 S HA 0.018 4.488 4.470 0.001 0.000 0.228 170 S C 1.657 176.222 174.600 -0.058 0.000 1.005 170 S CA 0.414 58.579 58.200 -0.057 0.000 0.942 170 S CB -0.003 63.167 63.200 -0.050 0.000 0.776 170 S HN 0.295 nan 8.310 nan 0.000 0.514 171 L N 0.777 121.959 121.223 -0.068 0.000 2.585 171 L HA 0.375 4.715 4.340 0.001 0.000 0.226 171 L C 1.547 178.392 176.870 -0.041 0.000 1.113 171 L CA 0.252 55.056 54.840 -0.059 0.000 0.876 171 L CB -0.470 41.549 42.059 -0.067 0.000 1.072 171 L HN 0.533 nan 8.230 nan 0.000 0.468 172 G N 1.707 110.470 108.800 -0.061 0.000 2.272 172 G HA2 -0.202 3.758 3.960 0.001 0.000 0.280 172 G HA3 -0.202 3.758 3.960 0.001 0.000 0.280 172 G C -0.055 174.794 174.900 -0.085 0.000 1.067 172 G CA 0.396 45.460 45.100 -0.061 0.000 0.902 172 G HN 0.316 nan 8.290 nan 0.000 0.500 173 V N -4.066 115.754 119.914 -0.156 0.000 3.130 173 V HA 0.952 5.073 4.120 0.001 0.000 0.310 173 V C -2.562 173.263 176.094 -0.449 0.000 1.158 173 V CA -2.887 59.231 62.300 -0.304 0.000 1.029 173 V CB 2.189 33.835 31.823 -0.295 0.000 1.057 173 V HN 0.057 nan 8.190 nan 0.000 0.436 174 P HA 0.333 nan 4.420 nan 0.000 0.268 174 P C 0.761 177.785 177.300 -0.460 0.000 1.205 174 P CA 0.524 63.272 63.100 -0.587 0.000 0.771 174 P CB 1.144 32.394 31.700 -0.750 0.000 0.858 175 A N 3.660 126.319 122.820 -0.267 0.000 1.917 175 A HA -0.251 4.069 4.320 0.001 0.000 0.219 175 A C 1.901 179.416 177.584 -0.114 0.000 1.182 175 A CA 1.866 53.694 52.037 -0.349 0.000 0.633 175 A CB -1.654 16.836 19.000 -0.850 0.000 0.819 175 A HN 0.795 nan 8.150 nan 0.000 0.448 176 H N -2.314 116.782 119.070 0.044 0.000 2.521 176 H HA -0.057 4.500 4.556 0.002 0.000 0.286 176 H C 1.577 177.071 175.328 0.277 0.000 1.034 176 H CA 1.162 57.362 56.048 0.255 0.000 1.278 176 H CB -0.672 29.297 29.762 0.346 0.000 1.386 176 H HN 0.400 nan 8.280 nan 0.000 0.567 177 F N 1.094 120.697 119.950 -0.578 0.000 2.134 177 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 177 F C 2.375 178.046 175.800 -0.216 0.000 1.097 177 F CA 0.511 58.160 58.000 -0.585 0.000 1.264 177 F CB -0.817 37.513 39.000 -1.117 0.000 1.001 177 F HN 0.168 nan 8.300 nan 0.000 0.479 178 L N -0.959 120.322 121.223 0.097 0.000 2.109 178 L HA -0.113 4.228 4.340 0.001 0.000 0.207 178 L C 2.415 179.479 176.870 0.323 0.000 1.086 178 L CA 0.847 55.874 54.840 0.311 0.000 0.760 178 L CB -0.964 41.312 42.059 0.362 0.000 0.910 178 L HN -0.119 nan 8.230 nan 0.000 0.437 179 V N -0.290 119.751 119.914 0.212 0.000 2.287 179 V HA -0.332 3.789 4.120 0.001 0.000 0.248 179 V C 2.703 178.851 176.094 0.091 0.000 1.053 179 V CA 1.735 64.140 62.300 0.175 0.000 1.027 179 V CB -1.222 30.750 31.823 0.249 0.000 0.646 179 V HN 0.500 nan 8.190 nan 0.000 0.447 180 A N -0.897 121.970 122.820 0.078 0.000 1.883 180 A HA -0.328 3.993 4.320 0.001 0.000 0.217 180 A C 2.274 179.798 177.584 -0.100 0.000 1.186 180 A CA 2.257 54.263 52.037 -0.053 0.000 0.624 180 A CB -0.598 18.405 19.000 0.005 0.000 0.822 180 A HN 0.600 nan 8.150 nan 0.000 0.444 181 Q N -0.720 119.112 119.800 0.054 0.000 2.050 181 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 181 Q C 2.246 178.207 176.000 -0.064 0.000 0.980 181 Q CA 1.590 57.449 55.803 0.094 0.000 0.840 181 Q CB -0.333 28.600 28.738 0.325 0.000 0.898 181 Q HN 0.620 nan 8.270 nan 0.000 0.424 182 A N 0.684 123.389 122.820 -0.191 0.000 1.902 182 A HA -0.132 4.188 4.320 0.001 0.000 0.217 182 A C 2.261 179.688 177.584 -0.261 0.000 1.181 182 A CA 1.674 53.423 52.037 -0.480 0.000 0.623 182 A CB -0.930 17.765 19.000 -0.508 0.000 0.818 182 A HN 0.550 nan 8.150 nan 0.000 0.443 183 A N -0.450 122.203 122.820 -0.278 0.000 1.877 183 A HA -0.067 4.254 4.320 0.001 0.000 0.216 183 A C 2.144 179.278 177.584 -0.751 0.000 1.186 183 A CA 1.801 53.345 52.037 -0.822 0.000 0.620 183 A CB -0.662 17.403 19.000 -1.559 0.000 0.822 183 A HN 0.709 nan 8.150 nan 0.000 0.443 184 L N -0.271 120.665 121.223 -0.480 0.000 2.046 184 L HA -0.131 4.210 4.340 0.001 0.000 0.208 184 L C 2.122 178.886 176.870 -0.175 0.000 1.077 184 L CA 2.263 56.937 54.840 -0.277 0.000 0.747 184 L CB -0.601 41.356 42.059 -0.171 0.000 0.896 184 L HN 0.337 nan 8.230 nan 0.000 0.432 185 E N -0.578 119.530 120.200 -0.153 0.000 2.150 185 E HA -0.111 4.239 4.350 0.001 0.000 0.193 185 E C 1.683 178.185 176.600 -0.163 0.000 0.985 185 E CA 1.522 57.866 56.400 -0.094 0.000 0.814 185 E CB -0.304 29.350 29.700 -0.078 0.000 0.752 185 E HN 0.727 nan 8.360 nan 0.000 0.466 186 T N -3.907 110.490 114.554 -0.262 0.000 3.170 186 T HA 0.396 4.746 4.350 0.001 0.000 0.288 186 T C 1.011 175.547 174.700 -0.273 0.000 0.992 186 T CA 0.231 62.173 62.100 -0.262 0.000 0.909 186 T CB 0.482 69.175 68.868 -0.292 0.000 1.133 186 T HN 0.140 nan 8.240 nan 0.000 0.530 187 G N 1.686 110.339 108.800 -0.245 0.000 2.350 187 G HA2 -0.234 3.726 3.960 0.001 0.000 0.298 187 G HA3 -0.234 3.726 3.960 0.001 0.000 0.298 187 G C 0.188 175.034 174.900 -0.089 0.000 1.037 187 G CA -0.122 44.912 45.100 -0.110 0.000 1.074 187 G HN 0.713 nan 8.290 nan 0.000 0.511 188 W N -2.071 118.924 121.300 -0.508 0.000 5.770 188 W HA -0.074 4.588 4.660 0.004 0.000 0.389 188 W C 1.729 177.588 176.519 -1.100 0.000 1.469 188 W CA 1.623 58.469 57.345 -0.832 0.000 0.975 188 W CB -1.638 27.628 29.460 -0.324 0.000 2.622 188 W HN 2.125 nan 8.180 nan 0.000 1.500 189 G N -1.984 106.179 108.800 -1.063 0.000 2.217 189 G HA2 -0.421 3.539 3.960 0.001 0.000 0.246 189 G HA3 -0.421 3.539 3.960 0.001 0.000 0.246 189 G C 1.307 176.123 174.900 -0.140 0.000 0.990 189 G CA 0.568 45.389 45.100 -0.464 0.000 0.627 189 G HN 0.412 nan 8.290 nan 0.000 0.522 190 K N 0.575 120.897 120.400 -0.130 0.000 2.211 190 K HA 0.091 4.412 4.320 0.001 0.000 0.203 190 K C 1.967 178.532 176.600 -0.059 0.000 1.050 190 K CA 1.499 57.753 56.287 -0.055 0.000 0.945 190 K CB -0.065 32.417 32.500 -0.030 0.000 0.732 190 K HN 0.704 nan 8.250 nan 0.000 0.451 191 S N 0.633 116.279 115.700 -0.091 0.000 2.751 191 S HA 0.063 4.534 4.470 0.001 0.000 0.247 191 S C -0.198 174.334 174.600 -0.113 0.000 1.103 191 S CA -0.984 57.163 58.200 -0.088 0.000 1.090 191 S CB -0.033 63.118 63.200 -0.081 0.000 0.928 191 S HN 0.224 nan 8.310 nan 0.000 0.502 192 Q N 0.865 120.606 119.800 -0.099 0.000 2.354 192 Q HA 0.567 4.907 4.340 0.001 0.000 0.244 192 Q C -0.341 175.582 176.000 -0.128 0.000 0.969 192 Q CA -0.656 55.084 55.803 -0.106 0.000 0.885 192 Q CB 0.395 29.112 28.738 -0.034 0.000 1.241 192 Q HN 0.516 nan 8.270 nan 0.000 0.461 193 I N 1.867 122.329 120.570 -0.179 0.000 2.588 193 I HA 0.140 4.311 4.170 0.001 0.000 0.283 193 I C 0.295 176.338 176.117 -0.125 0.000 1.119 193 I CA 0.203 61.382 61.300 -0.202 0.000 1.419 193 I CB 0.475 38.262 38.000 -0.354 0.000 1.394 193 I HN 0.578 nan 8.210 nan 0.000 0.562 194 R N 4.620 125.063 120.500 -0.095 0.000 2.750 194 R HA 0.407 4.748 4.340 0.001 0.000 0.281 194 R C -0.686 175.591 176.300 -0.039 0.000 0.972 194 R CA -1.004 55.051 56.100 -0.074 0.000 0.912 194 R CB 1.302 31.560 30.300 -0.070 0.000 1.187 194 R HN 0.519 nan 8.270 nan 0.000 0.464 195 N N 1.601 120.285 118.700 -0.026 0.000 2.444 195 N HA 0.016 4.757 4.740 0.001 0.000 0.255 195 N C 0.604 176.115 175.510 0.002 0.000 1.255 195 N CA 0.077 53.130 53.050 0.004 0.000 0.933 195 N CB 0.812 39.311 38.487 0.021 0.000 1.143 195 N HN 0.437 nan 8.380 nan 0.000 0.453 196 K N 0.343 120.751 120.400 0.013 0.000 2.209 196 K HA -0.153 4.168 4.320 0.001 0.000 0.204 196 K C 0.621 177.227 176.600 0.009 0.000 1.048 196 K CA 1.244 57.537 56.287 0.010 0.000 0.940 196 K CB -0.035 32.475 32.500 0.015 0.000 0.729 196 K HN 0.583 nan 8.250 nan 0.000 0.451 197 D N -0.718 119.689 120.400 0.013 0.000 2.363 197 D HA -0.022 4.618 4.640 0.001 0.000 0.226 197 D C 1.115 177.419 176.300 0.007 0.000 1.020 197 D CA 0.900 54.908 54.000 0.013 0.000 0.892 197 D CB 0.123 40.935 40.800 0.021 0.000 0.900 197 D HN 0.284 nan 8.370 nan 0.000 0.531 198 G N 0.007 108.806 108.800 -0.003 0.000 2.217 198 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 198 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 198 G C 0.521 175.403 174.900 -0.029 0.000 0.990 198 G CA 0.451 45.542 45.100 -0.014 0.000 0.627 198 G HN 0.797 nan 8.290 nan 0.000 0.522 199 T N 0.994 115.536 114.554 -0.019 0.000 2.919 199 T HA 0.573 4.923 4.350 0.001 0.000 0.302 199 T C -1.836 172.789 174.700 -0.125 0.000 1.031 199 T CA -0.880 61.196 62.100 -0.040 0.000 1.127 199 T CB 2.213 71.103 68.868 0.037 0.000 0.952 199 T HN 0.258 nan 8.240 nan 0.000 0.540 200 P HA 0.169 nan 4.420 nan 0.000 0.274 200 P C 0.916 177.997 177.300 -0.366 0.000 1.237 200 P CA -0.553 62.296 63.100 -0.418 0.000 0.793 200 P CB 0.849 32.123 31.700 -0.711 0.000 0.977 201 S N 0.692 116.298 115.700 -0.157 0.000 2.453 201 S HA -0.160 4.311 4.470 0.001 0.000 0.231 201 S C 0.611 175.389 174.600 0.297 0.000 1.005 201 S CA 0.364 58.593 58.200 0.048 0.000 0.949 201 S CB -1.314 61.900 63.200 0.022 0.000 0.774 201 S HN 0.459 nan 8.310 nan 0.000 0.510 202 Y N 0.184 120.627 120.300 0.238 0.000 4.851 202 Y HA -0.191 4.358 4.550 -0.002 0.000 0.235 202 Y C 0.586 176.729 175.900 0.406 0.000 0.998 202 Y CA 0.413 58.748 58.100 0.391 0.000 1.980 202 Y CB -2.614 36.051 38.460 0.341 0.000 1.561 202 Y HN 0.436 nan 8.280 nan 0.000 0.585 203 N N 1.985 120.923 118.700 0.397 0.000 3.124 203 N HA 0.142 4.882 4.740 0.001 0.000 0.284 203 N C 1.002 176.542 175.510 0.050 0.000 1.209 203 N CA 0.247 53.489 53.050 0.319 0.000 1.149 203 N CB -0.303 38.312 38.487 0.212 0.000 1.434 203 N HN 0.661 nan 8.380 nan 0.000 0.529 204 L N -1.780 119.382 121.223 -0.101 0.000 2.610 204 L HA 0.254 4.594 4.340 0.001 0.000 0.232 204 L C 0.102 176.573 176.870 -0.664 0.000 1.149 204 L CA 0.744 55.355 54.840 -0.382 0.000 0.872 204 L CB -0.369 41.363 42.059 -0.546 0.000 0.992 204 L HN 0.036 nan 8.230 nan 0.000 0.447 205 F N 0.422 120.223 119.950 -0.249 0.000 2.664 205 F HA 0.307 4.832 4.527 -0.003 0.000 0.303 205 F C 0.676 176.466 175.800 -0.017 0.000 1.092 205 F CA -0.633 57.223 58.000 -0.240 0.000 1.305 205 F CB -0.160 38.449 39.000 -0.652 0.000 1.054 205 F HN 0.138 nan 8.300 nan 0.000 0.565 206 N N 1.115 119.854 118.700 0.066 0.000 2.735 206 N HA -0.174 4.567 4.740 0.001 0.000 0.248 206 N C -0.631 175.016 175.510 0.230 0.000 1.083 206 N CA 0.439 53.518 53.050 0.048 0.000 0.703 206 N CB -1.199 37.285 38.487 -0.004 0.000 1.005 206 N HN 0.069 nan 8.380 nan 0.000 0.550 207 I N 0.968 121.673 120.570 0.225 0.000 2.452 207 I HA 0.034 4.204 4.170 0.001 0.000 0.287 207 I C 1.251 177.429 176.117 0.102 0.000 1.079 207 I CA 0.027 61.423 61.300 0.160 0.000 1.387 207 I CB 0.235 38.324 38.000 0.148 0.000 1.404 207 I HN -0.101 nan 8.210 nan 0.000 0.522 208 K N 4.482 124.863 120.400 -0.031 0.000 2.355 208 K HA 0.361 4.681 4.320 0.001 0.000 0.270 208 K C 0.186 176.633 176.600 -0.255 0.000 1.003 208 K CA -0.312 55.828 56.287 -0.246 0.000 0.957 208 K CB 0.611 32.941 32.500 -0.284 0.000 0.939 208 K HN 0.735 nan 8.250 nan 0.000 0.482 209 A N 2.539 125.175 122.820 -0.306 0.000 2.391 209 A HA 0.410 4.731 4.320 0.001 0.000 0.316 209 A C 0.398 177.950 177.584 -0.054 0.000 1.381 209 A CA -0.292 51.595 52.037 -0.249 0.000 0.998 209 A CB 0.155 19.040 19.000 -0.192 0.000 1.147 209 A HN 0.802 nan 8.150 nan 0.000 0.545 210 G N 0.460 109.275 108.800 0.025 0.000 2.606 210 G HA2 0.400 4.360 3.960 0.001 0.000 0.262 210 G HA3 0.400 4.360 3.960 0.001 0.000 0.262 210 G C 1.042 176.005 174.900 0.106 0.000 1.394 210 G CA 0.344 45.470 45.100 0.042 0.000 1.044 210 G HN 0.524 nan 8.290 nan 0.000 0.553 211 S N 0.812 116.553 115.700 0.069 0.000 2.399 211 S HA -0.155 4.316 4.470 0.001 0.000 0.231 211 S C 2.051 176.703 174.600 0.086 0.000 1.022 211 S CA 1.515 59.754 58.200 0.064 0.000 0.983 211 S CB -0.251 62.970 63.200 0.035 0.000 0.803 211 S HN 0.751 nan 8.310 nan 0.000 0.480 212 N N 0.196 118.963 118.700 0.113 0.000 2.383 212 N HA -0.068 4.673 4.740 0.001 0.000 0.192 212 N C -0.129 175.497 175.510 0.192 0.000 1.141 212 N CA -0.025 53.096 53.050 0.119 0.000 0.851 212 N CB -0.249 38.303 38.487 0.109 0.000 0.976 212 N HN 0.564 nan 8.380 nan 0.000 0.465 213 W N 2.178 123.486 121.300 0.013 0.000 2.314 213 W HA 0.309 4.938 4.660 -0.051 0.000 0.310 213 W C -0.330 176.193 176.519 0.006 0.000 1.075 213 W CA -0.409 56.945 57.345 0.015 0.000 1.253 213 W CB 1.265 30.731 29.460 0.011 0.000 1.238 213 W HN 0.066 nan 8.180 nan 0.000 0.440 214 T N 1.484 115.685 114.554 -0.589 0.000 3.084 214 T HA 0.248 4.598 4.350 0.001 0.000 0.270 214 T C 0.754 175.033 174.700 -0.702 0.000 1.008 214 T CA 0.032 61.849 62.100 -0.472 0.000 0.900 214 T CB 0.535 69.242 68.868 -0.268 0.000 1.084 214 T HN 0.334 nan 8.240 nan 0.000 0.538 215 G N 1.147 109.028 108.800 -1.532 0.000 2.516 215 G HA2 0.388 4.348 3.960 0.001 0.000 0.276 215 G HA3 0.388 4.348 3.960 0.001 0.000 0.276 215 G C -0.419 174.333 174.900 -0.247 0.000 1.390 215 G CA -0.961 43.515 45.100 -1.039 0.000 1.050 215 G HN 0.503 nan 8.290 nan 0.000 0.519 216 K N -1.159 119.300 120.400 0.098 0.000 2.436 216 K HA 0.316 4.637 4.320 0.001 0.000 0.275 216 K C -0.788 176.047 176.600 0.392 0.000 0.999 216 K CA -0.141 56.269 56.287 0.204 0.000 0.980 216 K CB 0.472 33.068 32.500 0.161 0.000 0.919 216 K HN 0.078 nan 8.250 nan 0.000 0.484 217 V N 4.596 124.657 119.914 0.245 0.000 2.604 217 V HA 0.367 4.488 4.120 0.001 0.000 0.305 217 V C -0.901 175.266 176.094 0.122 0.000 1.043 217 V CA -0.915 61.508 62.300 0.204 0.000 0.888 217 V CB 1.727 33.663 31.823 0.189 0.000 0.995 217 V HN 0.587 nan 8.190 nan 0.000 0.429 218 V N 4.387 124.368 119.914 0.112 0.000 2.540 218 V HA 0.568 4.689 4.120 0.001 0.000 0.302 218 V C -0.252 175.936 176.094 0.156 0.000 1.035 218 V CA -0.268 62.097 62.300 0.109 0.000 0.873 218 V CB 1.949 33.821 31.823 0.081 0.000 0.992 218 V HN 1.011 nan 8.190 nan 0.000 0.428 219 E N 4.466 124.738 120.200 0.119 0.000 2.283 219 E HA 0.739 5.090 4.350 0.001 0.000 0.278 219 E C -0.397 176.300 176.600 0.162 0.000 1.027 219 E CA -0.241 56.238 56.400 0.131 0.000 0.843 219 E CB 1.845 31.586 29.700 0.068 0.000 1.062 219 E HN 0.965 nan 8.360 nan 0.000 0.401 220 A N 3.304 126.274 122.820 0.250 0.000 2.520 220 A HA 0.497 4.818 4.320 0.001 0.000 0.298 220 A C -0.874 176.832 177.584 0.204 0.000 1.051 220 A CA -0.809 51.346 52.037 0.197 0.000 0.690 220 A CB 1.235 20.308 19.000 0.121 0.000 1.281 220 A HN 0.593 nan 8.150 nan 0.000 0.402 221 R N 0.796 121.360 120.500 0.107 0.000 2.390 221 R HA 0.526 4.867 4.340 0.001 0.000 0.291 221 R C 0.417 176.773 176.300 0.093 0.000 1.070 221 R CA 0.408 56.557 56.100 0.082 0.000 1.014 221 R CB 0.991 31.316 30.300 0.042 0.000 1.007 221 R HN 0.874 nan 8.270 nan 0.000 0.466 222 T N -1.784 112.821 114.554 0.086 0.000 2.905 222 T HA 0.505 4.856 4.350 0.001 0.000 0.283 222 T C 0.355 175.077 174.700 0.036 0.000 1.031 222 T CA -0.875 61.270 62.100 0.075 0.000 1.002 222 T CB 1.154 70.081 68.868 0.097 0.000 1.200 222 T HN 0.146 nan 8.240 nan 0.000 0.560 232 V N 2.439 122.355 119.914 0.003 0.000 2.444 232 V HA 0.525 4.645 4.120 0.001 0.000 0.294 232 V C -0.847 175.251 176.094 0.005 0.000 1.022 232 V CA -0.622 61.683 62.300 0.007 0.000 0.850 232 V CB 1.359 33.188 31.823 0.009 0.000 0.992 232 V HN 0.393 nan 8.190 nan 0.000 0.426 233 R N 2.646 123.150 120.500 0.007 0.000 2.668 233 R HA 0.719 5.060 4.340 0.001 0.000 0.279 233 R C -1.119 175.186 176.300 0.010 0.000 0.976 233 R CA -0.776 55.324 56.100 -0.000 0.000 0.978 233 R CB 2.387 32.679 30.300 -0.013 0.000 1.133 233 R HN 0.501 nan 8.270 nan 0.000 0.484 234 V N 2.521 122.436 119.914 0.001 0.000 2.406 234 V HA 0.141 4.261 4.120 0.001 0.000 0.272 234 V C 0.031 176.107 176.094 -0.029 0.000 1.043 234 V CA -0.252 62.053 62.300 0.009 0.000 0.915 234 V CB 1.152 32.980 31.823 0.008 0.000 0.988 234 V HN 0.655 nan 8.190 nan 0.000 0.466 235 E N 4.452 124.633 120.200 -0.032 0.000 2.207 235 E HA 0.513 4.864 4.350 0.001 0.000 0.270 235 E C -0.541 175.883 176.600 -0.294 0.000 0.927 235 E CA -0.730 55.534 56.400 -0.226 0.000 0.799 235 E CB 1.354 30.829 29.700 -0.375 0.000 1.172 235 E HN 0.532 nan 8.360 nan 0.000 0.404 236 R N 3.102 123.360 120.500 -0.404 0.000 2.255 236 R HA 0.413 4.754 4.340 0.001 0.000 0.326 236 R C -0.804 175.206 176.300 -0.482 0.000 0.986 236 R CA -0.405 55.531 56.100 -0.273 0.000 0.847 236 R CB 0.625 30.844 30.300 -0.135 0.000 1.111 236 R HN 0.364 nan 8.270 nan 0.000 0.452 237 F N 1.128 121.024 119.950 -0.091 0.000 2.507 237 F HA 0.469 5.025 4.527 0.047 0.000 0.327 237 F C 0.943 176.584 175.800 -0.264 0.000 1.068 237 F CA -1.024 56.880 58.000 -0.160 0.000 0.965 237 F CB 1.261 40.194 39.000 -0.112 0.000 1.192 237 F HN 0.169 nan 8.300 nan 0.000 0.476 238 R N 1.291 121.608 120.500 -0.305 0.000 2.643 238 R HA 0.611 4.952 4.340 0.001 0.000 0.270 238 R C -0.603 175.413 176.300 -0.474 0.000 1.061 238 R CA -0.276 55.357 56.100 -0.778 0.000 1.107 238 R CB 0.444 29.881 30.300 -1.438 0.000 0.999 238 R HN 0.708 nan 8.270 nan 0.000 0.460 239 A N 2.408 125.004 122.820 -0.374 0.000 2.435 239 A HA 0.685 5.006 4.320 0.001 0.000 0.304 239 A C -1.546 175.897 177.584 -0.234 0.000 1.064 239 A CA -0.640 51.271 52.037 -0.211 0.000 0.727 239 A CB 1.033 20.059 19.000 0.044 0.000 1.284 239 A HN 0.630 nan 8.150 nan 0.000 0.415 240 Y N -0.450 120.050 120.300 0.332 0.000 2.665 240 Y HA 0.429 4.984 4.550 0.008 0.000 0.336 240 Y C 0.394 176.443 175.900 0.247 0.000 1.085 240 Y CA -0.851 57.429 58.100 0.301 0.000 1.096 240 Y CB 1.487 40.109 38.460 0.270 0.000 1.301 240 Y HN 0.631 nan 8.280 nan 0.000 0.493 241 D N -0.139 120.404 120.400 0.240 0.000 2.354 241 D HA 0.100 4.741 4.640 0.001 0.000 0.209 241 D C -0.188 175.795 176.300 -0.528 0.000 1.015 241 D CA 0.692 54.687 54.000 -0.008 0.000 0.867 241 D CB 0.379 41.193 40.800 0.024 0.000 0.933 241 D HN 0.410 nan 8.370 nan 0.000 0.520 242 S N -1.467 113.827 115.700 -0.677 0.000 2.595 242 S HA 0.164 4.635 4.470 0.001 0.000 0.270 242 S C 0.136 174.559 174.600 -0.295 0.000 1.145 242 S CA -0.738 56.900 58.200 -0.936 0.000 0.825 242 S CB 0.548 63.520 63.200 -0.381 0.000 1.107 242 S HN -0.213 nan 8.310 nan 0.000 0.461 243 Y N 1.013 121.258 120.300 -0.093 0.000 2.165 243 Y HA -0.029 4.520 4.550 -0.001 0.000 0.286 243 Y C 2.623 178.644 175.900 0.201 0.000 1.155 243 Y CA 1.685 59.894 58.100 0.182 0.000 1.164 243 Y CB -0.792 37.819 38.460 0.251 0.000 0.978 243 Y HN 0.993 nan 8.280 nan 0.000 0.513 244 E N 0.164 120.498 120.200 0.223 0.000 2.049 244 E HA -0.325 4.026 4.350 0.001 0.000 0.198 244 E C 2.052 178.718 176.600 0.110 0.000 1.007 244 E CA 1.993 58.472 56.400 0.132 0.000 0.809 244 E CB -0.113 29.610 29.700 0.037 0.000 0.749 244 E HN 0.542 nan 8.360 nan 0.000 0.450 245 Q N -0.376 119.450 119.800 0.042 0.000 2.119 245 Q HA -0.113 4.227 4.340 0.001 0.000 0.201 245 Q C 2.064 177.933 176.000 -0.219 0.000 0.972 245 Q CA 1.415 57.228 55.803 0.016 0.000 0.847 245 Q CB -0.110 28.694 28.738 0.110 0.000 0.903 245 Q HN 0.401 nan 8.270 nan 0.000 0.433 246 A N -0.082 122.486 122.820 -0.420 0.000 1.877 246 A HA -0.172 4.149 4.320 0.001 0.000 0.216 246 A C 1.736 179.122 177.584 -0.330 0.000 1.186 246 A CA 1.156 52.652 52.037 -0.902 0.000 0.620 246 A CB -0.762 17.974 19.000 -0.441 0.000 0.822 246 A HN 0.359 nan 8.150 nan 0.000 0.443 247 F N -0.003 119.913 119.950 -0.057 0.000 2.186 247 F HA -0.172 4.359 4.527 0.007 0.000 0.299 247 F C 2.788 178.593 175.800 0.007 0.000 1.090 247 F CA 1.647 59.680 58.000 0.055 0.000 1.307 247 F CB -0.085 38.946 39.000 0.052 0.000 1.019 247 F HN 0.185 nan 8.300 nan 0.000 0.489 248 Q N -0.114 119.774 119.800 0.146 0.000 2.119 248 Q HA -0.213 4.128 4.340 0.001 0.000 0.201 248 Q C 1.814 177.854 176.000 0.067 0.000 0.972 248 Q CA 1.642 57.497 55.803 0.087 0.000 0.847 248 Q CB -0.694 28.087 28.738 0.072 0.000 0.903 248 Q HN 0.394 nan 8.270 nan 0.000 0.433 249 D N -0.582 119.850 120.400 0.054 0.000 2.144 249 D HA -0.174 4.467 4.640 0.001 0.000 0.200 249 D C 1.702 178.057 176.300 0.091 0.000 0.978 249 D CA 0.726 54.804 54.000 0.131 0.000 0.833 249 D CB -0.095 40.861 40.800 0.259 0.000 0.961 249 D HN 0.187 nan 8.370 nan 0.000 0.470 250 Y N 0.819 121.033 120.300 -0.143 0.000 2.200 250 Y HA -0.040 4.506 4.550 -0.005 0.000 0.290 250 Y C 2.160 177.922 175.900 -0.231 0.000 1.137 250 Y CA 1.552 59.485 58.100 -0.278 0.000 1.163 250 Y CB -0.704 37.395 38.460 -0.602 0.000 0.988 250 Y HN 0.026 nan 8.280 nan 0.000 0.518 251 A N -0.273 122.464 122.820 -0.138 0.000 1.902 251 A HA -0.232 4.089 4.320 0.001 0.000 0.217 251 A C 2.007 179.505 177.584 -0.144 0.000 1.181 251 A CA 2.039 53.980 52.037 -0.160 0.000 0.623 251 A CB -1.023 17.954 19.000 -0.038 0.000 0.818 251 A HN 0.549 nan 8.150 nan 0.000 0.443 252 D N -0.533 119.827 120.400 -0.067 0.000 2.084 252 D HA -0.151 4.490 4.640 0.001 0.000 0.194 252 D C 1.792 178.061 176.300 -0.052 0.000 0.990 252 D CA 1.445 55.429 54.000 -0.025 0.000 0.826 252 D CB -0.268 40.558 40.800 0.043 0.000 0.971 252 D HN 0.235 nan 8.370 nan 0.000 0.453 253 L N 0.020 121.192 121.223 -0.085 0.000 1.970 253 L HA -0.112 4.228 4.340 0.001 0.000 0.212 253 L C 2.358 179.119 176.870 -0.182 0.000 1.071 253 L CA 1.575 56.362 54.840 -0.087 0.000 0.751 253 L CB -0.666 41.339 42.059 -0.089 0.000 0.889 253 L HN 0.045 nan 8.230 nan 0.000 0.432 254 V N -0.251 119.374 119.914 -0.482 0.000 2.591 254 V HA -0.062 4.059 4.120 0.001 0.000 0.249 254 V C 2.474 178.439 176.094 -0.214 0.000 1.053 254 V CA 1.453 63.404 62.300 -0.582 0.000 1.068 254 V CB -1.120 30.122 31.823 -0.969 0.000 0.689 254 V HN 0.628 nan 8.190 nan 0.000 0.462 255 G N -0.211 108.483 108.800 -0.177 0.000 2.430 255 G HA2 -0.160 3.800 3.960 0.001 0.000 0.216 255 G HA3 -0.160 3.800 3.960 0.001 0.000 0.216 255 G C 1.343 176.227 174.900 -0.027 0.000 1.146 255 G CA 0.829 45.879 45.100 -0.084 0.000 0.793 255 G HN 0.593 nan 8.290 nan 0.000 0.537 256 N N -0.657 118.035 118.700 -0.013 0.000 2.454 256 N HA 0.112 4.853 4.740 0.001 0.000 0.177 256 N C 0.817 176.350 175.510 0.039 0.000 1.049 256 N CA 0.002 53.060 53.050 0.014 0.000 0.887 256 N CB 0.429 38.924 38.487 0.015 0.000 1.095 256 N HN 0.132 nan 8.380 nan 0.000 0.446 257 S N 1.417 117.164 115.700 0.078 0.000 2.488 257 S HA 0.138 4.609 4.470 0.001 0.000 0.278 257 S C -1.681 172.957 174.600 0.062 0.000 1.259 257 S CA -1.481 56.777 58.200 0.096 0.000 1.061 257 S CB 0.710 64.027 63.200 0.196 0.000 0.910 257 S HN -0.000 nan 8.310 nan 0.000 0.491 258 P HA -0.169 nan 4.420 nan 0.000 0.217 258 P C 1.309 178.576 177.300 -0.055 0.000 1.148 258 P CA 1.039 64.132 63.100 -0.011 0.000 0.828 258 P CB 0.006 31.695 31.700 -0.019 0.000 0.783 259 R N -1.499 118.922 120.500 -0.132 0.000 2.152 259 R HA -0.138 4.203 4.340 0.001 0.000 0.232 259 R C 0.988 177.084 176.300 -0.340 0.000 1.117 259 R CA 1.481 57.416 56.100 -0.275 0.000 0.981 259 R CB -1.352 28.697 30.300 -0.418 0.000 0.870 259 R HN 0.224 nan 8.270 nan 0.000 0.451 260 Y N 0.622 120.895 120.300 -0.045 0.000 2.493 260 Y HA 0.401 4.947 4.550 -0.007 0.000 0.275 260 Y C 2.117 177.988 175.900 -0.048 0.000 1.183 260 Y CA -0.288 57.775 58.100 -0.062 0.000 1.258 260 Y CB 0.315 38.716 38.460 -0.098 0.000 1.108 260 Y HN 0.184 nan 8.280 nan 0.000 0.521 261 A N 0.151 123.008 122.820 0.062 0.000 2.076 261 A HA -0.152 4.169 4.320 0.001 0.000 0.220 261 A C 2.193 179.805 177.584 0.047 0.000 1.160 261 A CA 1.329 53.392 52.037 0.044 0.000 0.653 261 A CB -0.166 18.845 19.000 0.017 0.000 0.801 261 A HN 0.102 nan 8.150 nan 0.000 0.455 262 K N -0.239 120.189 120.400 0.048 0.000 2.432 262 K HA 0.085 4.405 4.320 0.001 0.000 0.196 262 K C 1.754 178.402 176.600 0.081 0.000 1.038 262 K CA 0.608 56.926 56.287 0.052 0.000 0.986 262 K CB -0.317 32.205 32.500 0.036 0.000 0.782 262 K HN 0.396 nan 8.250 nan 0.000 0.485 263 V N 1.844 121.815 119.914 0.095 0.000 2.307 263 V HA -0.133 3.988 4.120 0.001 0.000 0.245 263 V C 1.264 177.457 176.094 0.165 0.000 1.045 263 V CA 1.158 63.543 62.300 0.142 0.000 1.024 263 V CB -0.672 31.213 31.823 0.104 0.000 0.651 263 V HN 0.228 nan 8.190 nan 0.000 0.449 264 A N 0.116 122.993 122.820 0.095 0.000 2.546 264 A HA 0.399 4.719 4.320 0.001 0.000 0.243 264 A C 1.586 179.210 177.584 0.067 0.000 1.063 264 A CA 0.766 52.841 52.037 0.064 0.000 0.757 264 A CB -0.686 18.333 19.000 0.031 0.000 0.991 264 A HN 1.519 nan 8.150 nan 0.000 0.503 265 G N 1.491 110.319 108.800 0.046 0.000 2.179 265 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 265 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 265 G C 0.275 175.215 174.900 0.067 0.000 0.977 265 G CA 0.463 45.585 45.100 0.036 0.000 0.641 265 G HN 0.752 nan 8.290 nan 0.000 0.533 266 K N 1.152 121.631 120.400 0.131 0.000 2.368 266 K HA 0.450 4.771 4.320 0.001 0.000 0.282 266 K C 1.309 178.025 176.600 0.194 0.000 1.035 266 K CA 0.778 57.191 56.287 0.209 0.000 0.973 266 K CB 1.186 33.891 32.500 0.341 0.000 0.957 266 K HN 0.531 nan 8.250 nan 0.000 0.474 267 T N -2.027 112.650 114.554 0.204 0.000 3.091 267 T HA 0.083 4.434 4.350 0.001 0.000 0.277 267 T C -0.086 174.853 174.700 0.398 0.000 0.996 267 T CA -0.496 61.692 62.100 0.146 0.000 0.897 267 T CB 0.076 68.973 68.868 0.048 0.000 1.109 267 T HN 0.449 nan 8.240 nan 0.000 0.534 268 D N 0.085 120.746 120.400 0.434 0.000 2.278 268 D HA 0.596 5.237 4.640 0.001 0.000 0.245 268 D C 1.569 177.964 176.300 0.159 0.000 1.052 268 D CA -0.328 53.869 54.000 0.329 0.000 0.834 268 D CB 1.437 42.358 40.800 0.203 0.000 1.194 268 D HN 0.002 nan 8.370 nan 0.000 0.481 269 G N 2.110 110.819 108.800 -0.150 0.000 2.476 269 G HA2 -0.344 3.616 3.960 0.001 0.000 0.218 269 G HA3 -0.344 3.616 3.960 0.001 0.000 0.218 269 G C 1.356 176.160 174.900 -0.160 0.000 1.164 269 G CA 0.751 45.507 45.100 -0.573 0.000 0.768 269 G HN 0.722 nan 8.290 nan 0.000 0.560 270 H N 1.071 120.094 119.070 -0.078 0.000 2.357 270 H HA 0.046 4.603 4.556 0.003 0.000 0.301 270 H C 2.848 178.186 175.328 0.016 0.000 1.082 270 H CA 1.419 57.450 56.048 -0.029 0.000 1.342 270 H CB -0.132 29.625 29.762 -0.009 0.000 1.389 270 H HN 0.312 nan 8.280 nan 0.000 0.511 271 A N 0.853 123.779 122.820 0.176 0.000 1.908 271 A HA -0.208 4.112 4.320 0.001 0.000 0.218 271 A C 2.352 180.013 177.584 0.129 0.000 1.181 271 A CA 1.515 53.645 52.037 0.156 0.000 0.627 271 A CB -1.223 17.885 19.000 0.180 0.000 0.818 271 A HN 0.503 nan 8.150 nan 0.000 0.445 272 F N 1.107 121.059 119.950 0.004 0.000 2.102 272 F HA -0.083 4.446 4.527 0.002 0.000 0.298 272 F C 2.478 178.258 175.800 -0.033 0.000 1.105 272 F CA 1.377 59.384 58.000 0.012 0.000 1.239 272 F CB -0.618 38.384 39.000 0.002 0.000 0.991 272 F HN 0.239 nan 8.300 nan 0.000 0.474 273 A N 0.836 123.504 122.820 -0.253 0.000 1.902 273 A HA -0.169 4.152 4.320 0.001 0.000 0.217 273 A C 2.351 179.822 177.584 -0.188 0.000 1.181 273 A CA 1.646 53.499 52.037 -0.307 0.000 0.623 273 A CB -0.769 18.065 19.000 -0.276 0.000 0.818 273 A HN 0.481 nan 8.150 nan 0.000 0.443 274 R N -0.519 119.871 120.500 -0.183 0.000 2.091 274 R HA -0.132 4.209 4.340 0.001 0.000 0.238 274 R C 2.447 178.717 176.300 -0.049 0.000 1.136 274 R CA 1.251 57.297 56.100 -0.090 0.000 0.959 274 R CB -0.494 29.785 30.300 -0.035 0.000 0.856 274 R HN 0.526 nan 8.270 nan 0.000 0.437 275 A N 1.182 123.963 122.820 -0.064 0.000 1.933 275 A HA -0.116 4.204 4.320 0.001 0.000 0.218 275 A C 2.183 179.753 177.584 -0.023 0.000 1.175 275 A CA 1.087 53.104 52.037 -0.034 0.000 0.628 275 A CB -0.444 18.554 19.000 -0.004 0.000 0.814 275 A HN 0.170 nan 8.150 nan 0.000 0.444 276 L N -1.006 120.145 121.223 -0.119 0.000 2.056 276 L HA -0.241 4.100 4.340 0.001 0.000 0.207 276 L C 2.897 179.841 176.870 0.122 0.000 1.078 276 L CA 1.856 56.702 54.840 0.010 0.000 0.749 276 L CB -0.509 41.414 42.059 -0.226 0.000 0.901 276 L HN 0.627 nan 8.230 nan 0.000 0.433 277 Q N 0.506 120.334 119.800 0.047 0.000 2.084 277 Q HA -0.288 4.053 4.340 0.001 0.000 0.202 277 Q C 2.089 178.084 176.000 -0.008 0.000 0.978 277 Q CA 2.039 57.860 55.803 0.030 0.000 0.844 277 Q CB -0.122 28.645 28.738 0.047 0.000 0.898 277 Q HN 0.462 nan 8.270 nan 0.000 0.426 278 E N -0.850 119.337 120.200 -0.020 0.000 2.110 278 E HA -0.163 4.188 4.350 0.001 0.000 0.193 278 E C 1.711 178.237 176.600 -0.124 0.000 0.988 278 E CA 1.180 57.548 56.400 -0.053 0.000 0.804 278 E CB -0.449 29.227 29.700 -0.040 0.000 0.745 278 E HN 0.569 nan 8.360 nan 0.000 0.458 279 G N -0.325 108.368 108.800 -0.178 0.000 2.559 279 G HA2 -0.019 3.942 3.960 0.001 0.000 0.216 279 G HA3 -0.019 3.942 3.960 0.001 0.000 0.216 279 G C 1.073 175.706 174.900 -0.445 0.000 1.126 279 G CA 0.457 45.231 45.100 -0.543 0.000 0.778 279 G HN 0.556 nan 8.290 nan 0.000 0.543 280 G N -1.159 107.554 108.800 -0.146 0.000 2.132 280 G HA2 -0.348 3.613 3.960 0.001 0.000 0.228 280 G HA3 -0.348 3.613 3.960 0.001 0.000 0.228 280 G C 0.659 175.569 174.900 0.016 0.000 1.000 280 G CA 0.692 45.743 45.100 -0.082 0.000 0.693 280 G HN 0.533 nan 8.290 nan 0.000 0.515 281 Y N 0.455 120.786 120.300 0.051 0.000 2.145 281 Y HA 0.342 4.896 4.550 0.006 0.000 0.286 281 Y C 1.421 177.236 175.900 -0.142 0.000 1.145 281 Y CA 2.612 60.745 58.100 0.055 0.000 1.148 281 Y CB 0.117 38.605 38.460 0.048 0.000 0.981 281 Y HN 1.085 nan 8.280 nan 0.000 0.507 282 A N -1.389 121.230 122.820 -0.334 0.000 2.572 282 A HA 0.479 4.799 4.320 0.001 0.000 0.295 282 A C 0.442 177.885 177.584 -0.235 0.000 1.072 282 A CA -0.013 51.760 52.037 -0.440 0.000 0.691 282 A CB 0.450 18.998 19.000 -0.754 0.000 1.291 282 A HN 0.301 nan 8.150 nan 0.000 0.404 283 T N -2.125 112.335 114.554 -0.157 0.000 3.022 283 T HA 0.158 4.509 4.350 0.001 0.000 0.250 283 T C 0.363 175.049 174.700 -0.023 0.000 1.060 283 T CA 0.714 62.769 62.100 -0.075 0.000 1.013 283 T CB -0.357 68.472 68.868 -0.065 0.000 0.982 283 T HN 0.660 nan 8.240 nan 0.000 0.508 284 D N 3.621 124.019 120.400 -0.004 0.000 2.581 284 D HA 0.064 4.705 4.640 0.001 0.000 0.238 284 D C -1.502 174.849 176.300 0.086 0.000 1.145 284 D CA -1.681 52.353 54.000 0.057 0.000 0.866 284 D CB 1.210 42.077 40.800 0.112 0.000 1.151 284 D HN 0.070 nan 8.370 nan 0.000 0.500 285 P HA -0.107 nan 4.420 nan 0.000 0.220 285 P C 0.744 178.094 177.300 0.083 0.000 1.148 285 P CA 0.995 64.133 63.100 0.063 0.000 0.803 285 P CB 0.051 31.777 31.700 0.045 0.000 0.782 286 S N -3.252 112.501 115.700 0.089 0.000 2.575 286 S HA -0.013 4.458 4.470 0.001 0.000 0.215 286 S C 1.708 176.357 174.600 0.081 0.000 0.966 286 S CA -0.404 57.843 58.200 0.079 0.000 0.911 286 S CB -1.300 61.935 63.200 0.059 0.000 0.780 286 S HN 0.022 nan 8.310 nan 0.000 0.514 287 Y N 2.896 123.198 120.300 0.002 0.000 2.114 287 Y HA -0.165 4.389 4.550 0.007 0.000 0.282 287 Y C 2.550 178.420 175.900 -0.049 0.000 1.165 287 Y CA 1.400 59.497 58.100 -0.005 0.000 1.148 287 Y CB -0.889 37.580 38.460 0.014 0.000 0.972 287 Y HN 0.378 nan 8.280 nan 0.000 0.504 288 A N -0.125 122.649 122.820 -0.076 0.000 1.902 288 A HA -0.196 4.124 4.320 0.001 0.000 0.217 288 A C 1.963 179.377 177.584 -0.282 0.000 1.181 288 A CA 2.008 53.845 52.037 -0.332 0.000 0.623 288 A CB -0.845 17.821 19.000 -0.556 0.000 0.818 288 A HN 0.524 nan 8.150 nan 0.000 0.443 289 D N -0.239 120.140 120.400 -0.035 0.000 2.097 289 D HA -0.111 4.530 4.640 0.001 0.000 0.195 289 D C 1.980 178.270 176.300 -0.018 0.000 0.989 289 D CA 1.431 55.485 54.000 0.090 0.000 0.827 289 D CB -0.246 40.616 40.800 0.104 0.000 0.966 289 D HN 0.499 nan 8.370 nan 0.000 0.456 290 K N -0.069 120.273 120.400 -0.096 0.000 2.057 290 K HA -0.096 4.224 4.320 0.001 0.000 0.206 290 K C 2.006 178.489 176.600 -0.194 0.000 1.050 290 K CA 0.428 56.641 56.287 -0.123 0.000 0.935 290 K CB -0.143 32.282 32.500 -0.126 0.000 0.715 290 K HN 0.028 nan 8.250 nan 0.000 0.439 291 L N 1.086 122.090 121.223 -0.364 0.000 2.056 291 L HA -0.039 4.302 4.340 0.001 0.000 0.207 291 L C 2.173 178.930 176.870 -0.188 0.000 1.078 291 L CA 1.646 56.279 54.840 -0.345 0.000 0.749 291 L CB -0.726 41.007 42.059 -0.542 0.000 0.901 291 L HN 0.115 nan 8.230 nan 0.000 0.433 292 A N -0.378 122.353 122.820 -0.149 0.000 1.940 292 A HA -0.273 4.048 4.320 0.001 0.000 0.219 292 A C 2.545 180.122 177.584 -0.012 0.000 1.176 292 A CA 1.885 53.886 52.037 -0.059 0.000 0.631 292 A CB -0.687 18.362 19.000 0.082 0.000 0.814 292 A HN 0.502 nan 8.150 nan 0.000 0.446 293 R N -0.460 120.039 120.500 -0.002 0.000 2.105 293 R HA -0.111 4.230 4.340 0.001 0.000 0.239 293 R C 1.922 178.252 176.300 0.050 0.000 1.135 293 R CA 1.801 57.917 56.100 0.028 0.000 0.967 293 R CB -0.345 29.970 30.300 0.025 0.000 0.861 293 R HN 0.359 nan 8.270 nan 0.000 0.442 294 V N 0.958 120.888 119.914 0.028 0.000 2.323 294 V HA -0.225 3.895 4.120 0.001 0.000 0.244 294 V C 2.313 178.473 176.094 0.110 0.000 1.041 294 V CA 1.680 64.028 62.300 0.080 0.000 1.025 294 V CB -0.345 31.474 31.823 -0.008 0.000 0.656 294 V HN 0.319 nan 8.190 nan 0.000 0.451 295 I N 0.791 121.383 120.570 0.038 0.000 2.208 295 I HA -0.286 3.885 4.170 0.001 0.000 0.245 295 I C 1.847 178.081 176.117 0.194 0.000 1.097 295 I CA 2.124 63.464 61.300 0.066 0.000 1.363 295 I CB -0.447 37.436 38.000 -0.195 0.000 1.051 295 I HN 0.425 nan 8.210 nan 0.000 0.413 296 N N -0.004 118.771 118.700 0.126 0.000 2.336 296 N HA 0.081 4.821 4.740 0.001 0.000 0.189 296 N C 0.736 176.319 175.510 0.122 0.000 1.113 296 N CA -0.148 52.983 53.050 0.136 0.000 0.858 296 N CB 0.290 38.834 38.487 0.094 0.000 0.970 296 N HN 0.253 nan 8.380 nan 0.000 0.471 297 G N 0.224 109.105 108.800 0.135 0.000 2.507 297 G HA2 -0.037 3.923 3.960 0.001 0.000 0.271 297 G HA3 -0.037 3.923 3.960 0.001 0.000 0.271 297 G C 0.535 175.505 174.900 0.115 0.000 1.189 297 G CA -0.342 44.830 45.100 0.121 0.000 0.859 297 G HN 0.035 nan 8.290 nan 0.000 0.542 298 N N 0.493 119.240 118.700 0.077 0.000 2.331 298 N HA -0.059 4.681 4.740 0.001 0.000 0.180 298 N C 2.395 177.931 175.510 0.043 0.000 1.019 298 N CA 1.510 54.590 53.050 0.051 0.000 0.881 298 N CB -0.034 38.469 38.487 0.025 0.000 0.972 298 N HN 0.504 nan 8.380 nan 0.000 0.435 299 A N 0.478 123.328 122.820 0.049 0.000 1.865 299 A HA -0.125 4.196 4.320 0.001 0.000 0.217 299 A C 2.117 179.723 177.584 0.037 0.000 1.191 299 A CA 1.383 53.410 52.037 -0.016 0.000 0.623 299 A CB -1.032 17.939 19.000 -0.048 0.000 0.826 299 A HN 0.372 nan 8.150 nan 0.000 0.444 300 L N -0.226 121.147 121.223 0.250 0.000 2.017 300 L HA -0.117 4.224 4.340 0.001 0.000 0.208 300 L C 2.475 179.465 176.870 0.200 0.000 1.073 300 L CA 2.484 57.553 54.840 0.382 0.000 0.745 300 L CB -0.713 41.629 42.059 0.471 0.000 0.894 300 L HN 0.489 nan 8.230 nan 0.000 0.432 301 R N -1.110 119.469 120.500 0.132 0.000 2.096 301 R HA -0.216 4.125 4.340 0.001 0.000 0.240 301 R C 2.257 178.566 176.300 0.015 0.000 1.139 301 R CA 1.904 58.037 56.100 0.055 0.000 0.952 301 R CB -0.188 30.135 30.300 0.038 0.000 0.854 301 R HN 0.458 nan 8.270 nan 0.000 0.436 302 Q N 0.141 119.946 119.800 0.008 0.000 2.119 302 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 302 Q C 2.153 178.137 176.000 -0.026 0.000 0.972 302 Q CA 1.516 57.307 55.803 -0.021 0.000 0.847 302 Q CB -0.172 28.546 28.738 -0.033 0.000 0.903 302 Q HN 0.429 nan 8.270 nan 0.000 0.433 303 R N 0.062 120.559 120.500 -0.006 0.000 2.092 303 R HA 0.006 4.347 4.340 0.001 0.000 0.231 303 R C 2.478 178.780 176.300 0.004 0.000 1.119 303 R CA 0.668 56.774 56.100 0.009 0.000 0.970 303 R CB -0.251 30.081 30.300 0.052 0.000 0.864 303 R HN 0.186 nan 8.270 nan 0.000 0.440 304 L N -0.062 121.164 121.223 0.006 0.000 2.046 304 L HA -0.183 4.158 4.340 0.001 0.000 0.208 304 L C 2.421 179.182 176.870 -0.181 0.000 1.077 304 L CA 0.944 55.722 54.840 -0.105 0.000 0.747 304 L CB -0.342 41.665 42.059 -0.087 0.000 0.896 304 L HN 0.184 nan 8.230 nan 0.000 0.432 305 M N -0.290 119.238 119.600 -0.119 0.000 2.086 305 M HA -0.149 4.332 4.480 0.001 0.000 0.261 305 M C 2.611 178.845 176.300 -0.110 0.000 1.067 305 M CA 1.977 57.206 55.300 -0.118 0.000 1.116 305 M CB -1.482 31.071 32.600 -0.079 0.000 1.348 305 M HN 0.283 nan 8.290 nan 0.000 0.407 306 A N 0.496 123.266 122.820 -0.083 0.000 1.978 306 A HA -0.146 4.175 4.320 0.001 0.000 0.220 306 A C 2.438 179.971 177.584 -0.085 0.000 1.170 306 A CA 2.327 54.322 52.037 -0.069 0.000 0.636 306 A CB -0.886 18.085 19.000 -0.048 0.000 0.810 306 A HN 0.633 nan 8.150 nan 0.000 0.448 307 S N -0.083 115.545 115.700 -0.119 0.000 2.428 307 S HA 0.361 4.832 4.470 0.001 0.000 0.230 307 S C 1.114 175.595 174.600 -0.199 0.000 1.014 307 S CA 0.522 58.633 58.200 -0.147 0.000 0.957 307 S CB -0.713 62.376 63.200 -0.186 0.000 0.784 307 S HN 0.978 nan 8.310 nan 0.000 0.499 308 A N 1.051 123.733 122.820 -0.230 0.000 2.462 308 A HA 0.732 5.053 4.320 0.001 0.000 0.243 308 A C 1.482 178.986 177.584 -0.132 0.000 1.076 308 A CA 0.126 52.029 52.037 -0.222 0.000 0.773 308 A CB -0.076 18.792 19.000 -0.220 0.000 1.010 308 A HN 0.763 nan 8.150 nan 0.000 0.493 309 A N 1.829 124.584 122.820 -0.108 0.000 2.066 309 A HA 0.280 4.601 4.320 0.001 0.000 0.218 309 A C 1.365 178.915 177.584 -0.057 0.000 1.157 309 A CA 1.466 53.463 52.037 -0.066 0.000 0.670 309 A CB -0.533 18.439 19.000 -0.047 0.000 0.804 309 A HN 1.637 nan 8.150 nan 0.000 0.453 310 S N -2.364 113.297 115.700 -0.066 0.000 2.638 310 S HA 0.856 5.327 4.470 0.001 0.000 0.302 310 S C -0.546 174.018 174.600 -0.059 0.000 1.096 310 S CA -0.079 58.089 58.200 -0.053 0.000 0.953 310 S CB 1.903 65.077 63.200 -0.043 0.000 1.107 310 S HN 1.463 nan 8.310 nan 0.000 0.503 311 A N 1.104 123.896 122.820 -0.047 0.000 2.594 311 A HA 0.791 5.112 4.320 0.001 0.000 0.295 311 A C -1.057 176.506 177.584 -0.035 0.000 1.071 311 A CA -1.028 50.982 52.037 -0.045 0.000 0.685 311 A CB 1.323 20.296 19.000 -0.045 0.000 1.285 311 A HN 0.833 nan 8.150 nan 0.000 0.405 312 R N 0.443 120.923 120.500 -0.032 0.000 2.407 312 R HA 0.546 4.887 4.340 0.001 0.000 0.303 312 R C 0.639 176.926 176.300 -0.022 0.000 0.981 312 R CA -0.132 55.953 56.100 -0.025 0.000 0.905 312 R CB 1.858 32.144 30.300 -0.023 0.000 1.099 312 R HN 0.955 nan 8.270 nan 0.000 0.459 313 G N 1.878 110.667 108.800 -0.019 0.000 2.544 313 G HA2 0.081 4.041 3.960 0.001 0.000 0.242 313 G HA3 0.081 4.041 3.960 0.001 0.000 0.242 313 G C 1.153 176.044 174.900 -0.015 0.000 1.247 313 G CA -0.558 44.532 45.100 -0.016 0.000 0.840 313 G HN 0.754 nan 8.290 nan 0.000 0.578 314 L N -1.836 119.378 121.223 -0.014 0.000 2.201 314 L HA 0.231 4.572 4.340 0.001 0.000 0.212 314 L C 0.484 177.348 176.870 -0.010 0.000 1.105 314 L CA 0.974 55.807 54.840 -0.012 0.000 0.775 314 L CB -0.242 41.810 42.059 -0.011 0.000 0.913 314 L HN 0.305 nan 8.230 nan 0.000 0.440 315 E N 0.000 120.194 120.200 -0.010 0.000 2.725 315 E HA 0.000 4.351 4.350 0.001 0.000 0.291 315 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 315 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440