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 3k3t_1_A DATA FIRST_RESID 153 DATA SEQUENCE AQAFVDATWP QAAKAAQSLG VPAHFLVAQA ALATGWGKSQ IRNKDGTPSY DATA SEQUENCE NLFNIKAGSN WTGKVVEART VXXXXXXXKV RVERFRAYDS YEQAFQDYAD DATA SEQUENCE LVGNSPRYAK VAGKTDGHAF ARALQEGGYA TDPSYADKLA RVINGNALRQ DATA SEQUENCE RLMASAASA 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 0.000 177.719 177.584 0.225 0.000 1.274 153 A CA 0.000 52.125 52.037 0.147 0.000 0.836 153 A CB 0.000 19.003 19.000 0.005 0.000 0.831 154 Q N 0.983 120.850 119.800 0.111 0.000 2.124 154 Q HA 0.045 4.372 4.340 -0.021 0.000 0.202 154 Q C 1.996 178.076 176.000 0.134 0.000 0.977 154 Q CA 2.671 58.535 55.803 0.101 0.000 0.850 154 Q CB -0.435 28.323 28.738 0.034 0.000 0.901 154 Q HN 0.839 nan 8.270 nan 0.000 0.429 155 A N -0.631 122.278 122.820 0.147 0.000 1.930 155 A HA -0.114 4.194 4.320 -0.021 0.000 0.217 155 A C 1.945 179.650 177.584 0.201 0.000 1.175 155 A CA 1.153 53.280 52.037 0.150 0.000 0.627 155 A CB -0.899 18.187 19.000 0.143 0.000 0.815 155 A HN 0.553 nan 8.150 nan 0.000 0.443 156 F N 0.788 120.809 119.950 0.117 0.000 2.095 156 F HA -0.177 4.340 4.527 -0.017 0.000 0.298 156 F C 2.210 178.059 175.800 0.081 0.000 1.104 156 F CA 2.083 60.146 58.000 0.105 0.000 1.232 156 F CB -0.363 38.716 39.000 0.131 0.000 0.987 156 F HN 0.031 nan 8.300 nan 0.000 0.475 157 V N 0.606 120.631 119.914 0.185 0.000 2.295 157 V HA -0.314 3.793 4.120 -0.021 0.000 0.246 157 V C 2.080 178.196 176.094 0.037 0.000 1.049 157 V CA 2.300 64.665 62.300 0.108 0.000 1.024 157 V CB -0.769 31.205 31.823 0.251 0.000 0.648 157 V HN 0.277 nan 8.190 nan 0.000 0.447 158 D N 0.377 120.807 120.400 0.049 0.000 2.117 158 D HA -0.122 4.505 4.640 -0.021 0.000 0.197 158 D C 2.168 178.492 176.300 0.040 0.000 0.987 158 D CA 1.669 55.694 54.000 0.041 0.000 0.829 158 D CB -0.362 40.459 40.800 0.035 0.000 0.961 158 D HN 0.448 nan 8.370 nan 0.000 0.460 159 A N 0.220 123.041 122.820 0.001 0.000 1.929 159 A HA -0.112 4.195 4.320 -0.021 0.000 0.216 159 A C 2.299 179.811 177.584 -0.120 0.000 1.176 159 A CA 2.234 54.279 52.037 0.014 0.000 0.628 159 A CB -0.867 18.213 19.000 0.134 0.000 0.816 159 A HN 0.381 nan 8.150 nan 0.000 0.444 160 T N -4.543 109.807 114.554 -0.340 0.000 2.985 160 T HA -0.155 4.182 4.350 -0.021 0.000 0.266 160 T C 1.782 176.232 174.700 -0.415 0.000 1.076 160 T CA 0.909 62.714 62.100 -0.492 0.000 1.135 160 T CB -0.481 67.969 68.868 -0.697 0.000 0.890 160 T HN 0.607 nan 8.240 nan 0.000 0.480 161 W N 3.248 124.349 121.300 -0.331 0.000 2.317 161 W HA -0.107 4.539 4.660 -0.022 0.000 0.318 161 W C -1.646 174.702 176.519 -0.284 0.000 1.227 161 W CA 1.723 58.915 57.345 -0.256 0.000 1.269 161 W CB -1.369 28.002 29.460 -0.147 0.000 1.155 161 W HN 0.298 nan 8.180 nan 0.000 0.484 162 P HA -0.175 nan 4.420 nan 0.000 0.219 162 P C 1.672 178.694 177.300 -0.464 0.000 1.150 162 P CA 1.906 64.822 63.100 -0.306 0.000 0.814 162 P CB -0.268 31.382 31.700 -0.084 0.000 0.787 163 Q N -0.383 119.074 119.800 -0.572 0.000 2.083 163 Q HA -0.011 4.316 4.340 -0.021 0.000 0.198 163 Q C 2.249 177.598 176.000 -1.086 0.000 0.969 163 Q CA 1.672 57.025 55.803 -0.750 0.000 0.838 163 Q CB -1.434 26.803 28.738 -0.835 0.000 0.900 163 Q HN 0.193 nan 8.270 nan 0.000 0.436 164 A N 1.415 123.430 122.820 -1.341 0.000 1.902 164 A HA -0.072 4.235 4.320 -0.021 0.000 0.217 164 A C 2.362 179.549 177.584 -0.662 0.000 1.181 164 A CA 1.987 53.468 52.037 -0.928 0.000 0.623 164 A CB -0.722 17.881 19.000 -0.661 0.000 0.818 164 A HN 0.355 nan 8.150 nan 0.000 0.443 165 A N -0.306 122.011 122.820 -0.839 0.000 1.902 165 A HA -0.175 4.132 4.320 -0.021 0.000 0.217 165 A C 2.116 179.462 177.584 -0.397 0.000 1.181 165 A CA 2.129 53.748 52.037 -0.697 0.000 0.623 165 A CB -0.472 18.044 19.000 -0.806 0.000 0.818 165 A HN 0.535 nan 8.150 nan 0.000 0.443 166 K N -0.417 119.773 120.400 -0.351 0.000 2.009 166 K HA -0.100 4.207 4.320 -0.021 0.000 0.210 166 K C 2.161 178.676 176.600 -0.142 0.000 1.049 166 K CA 1.448 57.611 56.287 -0.206 0.000 0.929 166 K CB -0.346 32.047 32.500 -0.179 0.000 0.714 166 K HN 0.382 nan 8.250 nan 0.000 0.440 167 A N 0.549 123.288 122.820 -0.135 0.000 1.898 167 A HA -0.045 4.263 4.320 -0.021 0.000 0.216 167 A C 2.286 179.859 177.584 -0.019 0.000 1.181 167 A CA 1.770 53.805 52.037 -0.003 0.000 0.620 167 A CB -0.817 18.272 19.000 0.148 0.000 0.819 167 A HN 0.452 nan 8.150 nan 0.000 0.442 168 A N -0.739 122.016 122.820 -0.109 0.000 1.930 168 A HA -0.171 4.136 4.320 -0.021 0.000 0.217 168 A C 2.095 179.608 177.584 -0.118 0.000 1.175 168 A CA 1.581 53.546 52.037 -0.121 0.000 0.627 168 A CB -0.525 18.335 19.000 -0.233 0.000 0.815 168 A HN 0.635 nan 8.150 nan 0.000 0.443 169 Q N 0.089 119.807 119.800 -0.135 0.000 2.124 169 Q HA -0.157 4.171 4.340 -0.021 0.000 0.202 169 Q C 2.423 178.386 176.000 -0.061 0.000 0.977 169 Q CA 1.918 57.659 55.803 -0.103 0.000 0.850 169 Q CB -0.269 28.404 28.738 -0.107 0.000 0.901 169 Q HN 0.855 nan 8.270 nan 0.000 0.429 170 S N 0.133 115.806 115.700 -0.045 0.000 2.423 170 S HA -0.070 4.387 4.470 -0.021 0.000 0.231 170 S C 1.704 176.301 174.600 -0.005 0.000 1.014 170 S CA 0.757 58.945 58.200 -0.019 0.000 0.965 170 S CB -0.145 63.051 63.200 -0.006 0.000 0.785 170 S HN 0.318 nan 8.310 nan 0.000 0.495 171 L N 0.827 122.050 121.223 0.001 0.000 2.567 171 L HA 0.358 4.685 4.340 -0.021 0.000 0.225 171 L C 1.734 178.611 176.870 0.012 0.000 1.119 171 L CA 0.262 55.116 54.840 0.025 0.000 0.871 171 L CB -0.509 41.594 42.059 0.073 0.000 1.036 171 L HN 0.546 nan 8.230 nan 0.000 0.459 172 G N 1.394 110.178 108.800 -0.026 0.000 2.225 172 G HA2 -0.250 3.698 3.960 -0.021 0.000 0.267 172 G HA3 -0.250 3.698 3.960 -0.021 0.000 0.267 172 G C 0.186 175.040 174.900 -0.076 0.000 1.024 172 G CA 0.484 45.558 45.100 -0.043 0.000 0.784 172 G HN 0.305 nan 8.290 nan 0.000 0.507 173 V N -3.738 116.100 119.914 -0.125 0.000 2.919 173 V HA 0.934 5.041 4.120 -0.021 0.000 0.316 173 V C -2.166 173.659 176.094 -0.449 0.000 1.077 173 V CA -3.056 59.075 62.300 -0.281 0.000 0.977 173 V CB 2.059 33.756 31.823 -0.210 0.000 1.039 173 V HN 0.011 nan 8.190 nan 0.000 0.441 174 P HA 0.276 nan 4.420 nan 0.000 0.268 174 P C 0.693 177.680 177.300 -0.522 0.000 1.205 174 P CA 0.468 63.177 63.100 -0.652 0.000 0.771 174 P CB 1.043 32.186 31.700 -0.928 0.000 0.858 175 A N 3.672 126.306 122.820 -0.309 0.000 1.940 175 A HA -0.244 4.064 4.320 -0.021 0.000 0.219 175 A C 1.898 179.369 177.584 -0.189 0.000 1.176 175 A CA 1.781 53.578 52.037 -0.401 0.000 0.631 175 A CB -1.640 16.851 19.000 -0.849 0.000 0.814 175 A HN 0.793 nan 8.150 nan 0.000 0.446 176 H N -2.351 116.726 119.070 0.012 0.000 2.491 176 H HA -0.075 4.467 4.556 -0.023 0.000 0.290 176 H C 1.593 177.056 175.328 0.225 0.000 1.050 176 H CA 1.216 57.394 56.048 0.216 0.000 1.309 176 H CB -0.658 29.288 29.762 0.307 0.000 1.392 176 H HN 0.400 nan 8.280 nan 0.000 0.554 177 F N 1.148 120.722 119.950 -0.627 0.000 2.134 177 F HA -0.091 4.424 4.527 -0.021 0.000 0.299 177 F C 2.355 177.967 175.800 -0.313 0.000 1.097 177 F CA 0.560 58.157 58.000 -0.673 0.000 1.264 177 F CB -0.747 37.509 39.000 -1.240 0.000 1.001 177 F HN 0.158 nan 8.300 nan 0.000 0.479 178 L N -0.976 120.238 121.223 -0.014 0.000 2.109 178 L HA -0.110 4.217 4.340 -0.021 0.000 0.207 178 L C 2.421 179.405 176.870 0.191 0.000 1.086 178 L CA 0.859 55.778 54.840 0.131 0.000 0.760 178 L CB -1.119 40.985 42.059 0.075 0.000 0.910 178 L HN -0.110 nan 8.230 nan 0.000 0.437 179 V N -0.183 119.793 119.914 0.103 0.000 2.287 179 V HA -0.329 3.778 4.120 -0.021 0.000 0.248 179 V C 2.724 178.836 176.094 0.031 0.000 1.053 179 V CA 1.746 64.095 62.300 0.083 0.000 1.027 179 V CB -1.267 30.656 31.823 0.167 0.000 0.646 179 V HN 0.491 nan 8.190 nan 0.000 0.447 180 A N -0.790 122.055 122.820 0.041 0.000 1.908 180 A HA -0.334 3.973 4.320 -0.021 0.000 0.218 180 A C 2.283 179.826 177.584 -0.067 0.000 1.181 180 A CA 2.278 54.279 52.037 -0.060 0.000 0.627 180 A CB -0.611 18.391 19.000 0.004 0.000 0.818 180 A HN 0.615 nan 8.150 nan 0.000 0.445 181 Q N -0.662 119.192 119.800 0.090 0.000 2.084 181 Q HA -0.145 4.182 4.340 -0.021 0.000 0.202 181 Q C 2.198 178.259 176.000 0.102 0.000 0.978 181 Q CA 1.656 57.574 55.803 0.192 0.000 0.844 181 Q CB -0.332 28.643 28.738 0.396 0.000 0.898 181 Q HN 0.616 nan 8.270 nan 0.000 0.426 182 A N 0.614 123.399 122.820 -0.059 0.000 1.898 182 A HA -0.073 4.235 4.320 -0.021 0.000 0.216 182 A C 2.265 179.765 177.584 -0.140 0.000 1.181 182 A CA 1.524 53.358 52.037 -0.338 0.000 0.620 182 A CB -0.885 17.817 19.000 -0.498 0.000 0.819 182 A HN 0.549 nan 8.150 nan 0.000 0.442 183 A N -0.406 122.295 122.820 -0.200 0.000 1.902 183 A HA -0.067 4.240 4.320 -0.021 0.000 0.217 183 A C 2.133 179.353 177.584 -0.607 0.000 1.181 183 A CA 1.792 53.442 52.037 -0.644 0.000 0.623 183 A CB -0.629 17.514 19.000 -1.428 0.000 0.818 183 A HN 0.681 nan 8.150 nan 0.000 0.443 184 L N -0.301 120.704 121.223 -0.363 0.000 2.046 184 L HA -0.022 4.305 4.340 -0.021 0.000 0.208 184 L C 2.630 179.465 176.870 -0.058 0.000 1.077 184 L CA 2.175 56.912 54.840 -0.171 0.000 0.747 184 L CB -0.757 41.263 42.059 -0.066 0.000 0.896 184 L HN 0.330 nan 8.230 nan 0.000 0.432 185 A N -1.613 121.202 122.820 -0.008 0.000 1.969 185 A HA -0.144 4.164 4.320 -0.021 0.000 0.218 185 A C 2.055 179.605 177.584 -0.056 0.000 1.169 185 A CA 1.969 54.034 52.037 0.046 0.000 0.635 185 A CB -0.920 18.156 19.000 0.127 0.000 0.810 185 A HN 0.598 nan 8.150 nan 0.000 0.445 186 T N -5.370 109.090 114.554 -0.158 0.000 3.084 186 T HA 0.436 4.774 4.350 -0.021 0.000 0.270 186 T C 1.020 175.587 174.700 -0.221 0.000 1.008 186 T CA 0.919 62.898 62.100 -0.200 0.000 0.900 186 T CB 0.022 68.724 68.868 -0.276 0.000 1.084 186 T HN 1.701 nan 8.240 nan 0.000 0.538 187 G N 1.566 110.254 108.800 -0.186 0.000 2.350 187 G HA2 -0.232 3.715 3.960 -0.021 0.000 0.298 187 G HA3 -0.232 3.715 3.960 -0.021 0.000 0.298 187 G C 0.172 175.060 174.900 -0.020 0.000 1.037 187 G CA -0.156 44.906 45.100 -0.064 0.000 1.074 187 G HN 0.670 nan 8.290 nan 0.000 0.511 188 W N -2.153 118.931 121.300 -0.360 0.000 5.121 188 W HA -0.081 4.578 4.660 -0.002 0.000 0.372 188 W C 1.737 177.694 176.519 -0.936 0.000 1.394 188 W CA 1.576 58.597 57.345 -0.540 0.000 0.885 188 W CB -1.634 27.710 29.460 -0.193 0.000 2.520 188 W HN 2.144 nan 8.180 nan 0.000 1.455 189 G N -1.764 106.373 108.800 -1.106 0.000 2.176 189 G HA2 -0.414 3.534 3.960 -0.021 0.000 0.253 189 G HA3 -0.414 3.534 3.960 -0.021 0.000 0.253 189 G C 1.272 176.030 174.900 -0.236 0.000 0.979 189 G CA 0.600 45.226 45.100 -0.790 0.000 0.641 189 G HN 0.421 nan 8.290 nan 0.000 0.530 190 K N -0.032 120.269 120.400 -0.166 0.000 2.217 190 K HA 0.148 4.455 4.320 -0.021 0.000 0.202 190 K C 0.660 177.221 176.600 -0.065 0.000 1.051 190 K CA 1.163 57.409 56.287 -0.068 0.000 0.952 190 K CB 0.113 32.596 32.500 -0.030 0.000 0.736 190 K HN 0.298 nan 8.250 nan 0.000 0.453 191 S N 1.734 117.379 115.700 -0.092 0.000 2.252 191 S HA 0.239 4.697 4.470 -0.021 0.000 0.187 191 S C -0.942 173.600 174.600 -0.096 0.000 1.587 191 S CA -0.608 57.544 58.200 -0.079 0.000 1.215 191 S CB 0.986 64.145 63.200 -0.068 0.000 1.085 191 S HN 0.123 nan 8.310 nan 0.000 0.466 192 Q N 1.495 121.248 119.800 -0.078 0.000 2.345 192 Q HA 0.526 4.853 4.340 -0.021 0.000 0.268 192 Q C -0.551 175.392 176.000 -0.096 0.000 1.054 192 Q CA -0.817 54.944 55.803 -0.070 0.000 0.835 192 Q CB 2.036 30.770 28.738 -0.007 0.000 1.339 192 Q HN 0.539 nan 8.270 nan 0.000 0.447 193 I N 2.034 122.526 120.570 -0.129 0.000 2.598 193 I HA 0.105 4.263 4.170 -0.021 0.000 0.284 193 I C 0.330 176.385 176.117 -0.104 0.000 1.140 193 I CA 0.361 61.568 61.300 -0.156 0.000 1.420 193 I CB 0.173 38.018 38.000 -0.259 0.000 1.387 193 I HN 0.336 nan 8.210 nan 0.000 0.553 194 R N 5.866 126.316 120.500 -0.083 0.000 2.637 194 R HA 0.362 4.689 4.340 -0.021 0.000 0.291 194 R C -0.354 175.924 176.300 -0.037 0.000 0.963 194 R CA -0.776 55.283 56.100 -0.069 0.000 0.901 194 R CB 1.059 31.322 30.300 -0.061 0.000 1.160 194 R HN 0.589 nan 8.270 nan 0.000 0.457 195 N N 2.168 120.852 118.700 -0.027 0.000 2.371 195 N HA -0.017 4.711 4.740 -0.021 0.000 0.243 195 N C 0.481 175.991 175.510 0.001 0.000 1.287 195 N CA 0.127 53.178 53.050 0.000 0.000 0.911 195 N CB 0.686 39.181 38.487 0.012 0.000 1.142 195 N HN 0.544 nan 8.380 nan 0.000 0.451 196 K N 0.273 120.680 120.400 0.012 0.000 2.147 196 K HA -0.154 4.153 4.320 -0.021 0.000 0.205 196 K C 0.720 177.324 176.600 0.007 0.000 1.049 196 K CA 1.352 57.645 56.287 0.010 0.000 0.936 196 K CB -0.047 32.462 32.500 0.016 0.000 0.722 196 K HN 0.578 nan 8.250 nan 0.000 0.446 197 D N -0.962 119.444 120.400 0.009 0.000 2.363 197 D HA -0.028 4.599 4.640 -0.021 0.000 0.226 197 D C 1.082 177.383 176.300 0.003 0.000 1.020 197 D CA 0.949 54.955 54.000 0.009 0.000 0.892 197 D CB 0.119 40.928 40.800 0.015 0.000 0.900 197 D HN 0.286 nan 8.370 nan 0.000 0.531 198 G N -0.083 108.714 108.800 -0.005 0.000 2.175 198 G HA2 -0.257 3.690 3.960 -0.021 0.000 0.244 198 G HA3 -0.257 3.690 3.960 -0.021 0.000 0.244 198 G C 0.477 175.361 174.900 -0.028 0.000 0.982 198 G CA 0.435 45.526 45.100 -0.014 0.000 0.641 198 G HN 0.794 nan 8.290 nan 0.000 0.527 199 T N -0.195 114.344 114.554 -0.024 0.000 2.904 199 T HA 0.627 4.964 4.350 -0.021 0.000 0.290 199 T C -2.354 172.282 174.700 -0.107 0.000 1.018 199 T CA -1.447 60.626 62.100 -0.044 0.000 1.075 199 T CB 2.196 71.067 68.868 0.004 0.000 0.986 199 T HN 0.090 nan 8.240 nan 0.000 0.523 200 P HA 0.195 nan 4.420 nan 0.000 0.275 200 P C 0.826 177.950 177.300 -0.293 0.000 1.228 200 P CA -0.524 62.329 63.100 -0.412 0.000 0.786 200 P CB 0.727 31.856 31.700 -0.951 0.000 0.927 201 S N 1.715 117.325 115.700 -0.150 0.000 2.461 201 S HA -0.134 4.324 4.470 -0.021 0.000 0.228 201 S C 0.610 175.350 174.600 0.233 0.000 1.005 201 S CA 0.296 58.517 58.200 0.035 0.000 0.942 201 S CB -1.178 62.035 63.200 0.021 0.000 0.776 201 S HN 0.432 nan 8.310 nan 0.000 0.514 202 Y N 0.402 120.756 120.300 0.090 0.000 4.851 202 Y HA -0.193 4.345 4.550 -0.021 0.000 0.235 202 Y C 0.577 176.676 175.900 0.331 0.000 0.998 202 Y CA 0.415 58.577 58.100 0.103 0.000 1.980 202 Y CB -2.583 35.876 38.460 -0.002 0.000 1.561 202 Y HN 0.436 nan 8.280 nan 0.000 0.585 203 N N 1.941 120.886 118.700 0.409 0.000 3.050 203 N HA 0.123 4.851 4.740 -0.021 0.000 0.289 203 N C 1.047 176.676 175.510 0.198 0.000 1.209 203 N CA 0.372 53.661 53.050 0.399 0.000 1.154 203 N CB -0.357 38.281 38.487 0.252 0.000 1.444 203 N HN 0.665 nan 8.380 nan 0.000 0.529 204 L N -1.754 119.548 121.223 0.132 0.000 2.552 204 L HA 0.253 4.581 4.340 -0.021 0.000 0.227 204 L C 0.276 176.949 176.870 -0.328 0.000 1.146 204 L CA 0.795 55.585 54.840 -0.084 0.000 0.858 204 L CB -0.330 41.644 42.059 -0.142 0.000 0.969 204 L HN 0.035 nan 8.230 nan 0.000 0.451 205 F N 0.565 120.560 119.950 0.075 0.000 2.695 205 F HA 0.288 4.804 4.527 -0.019 0.000 0.303 205 F C 0.623 176.561 175.800 0.229 0.000 1.091 205 F CA -0.644 57.459 58.000 0.172 0.000 1.300 205 F CB -0.166 38.946 39.000 0.186 0.000 1.071 205 F HN 0.147 nan 8.300 nan 0.000 0.578 206 N N 1.114 119.953 118.700 0.231 0.000 2.740 206 N HA -0.178 4.549 4.740 -0.021 0.000 0.248 206 N C -0.635 175.047 175.510 0.287 0.000 1.062 206 N CA 0.440 53.560 53.050 0.116 0.000 0.704 206 N CB -1.373 37.125 38.487 0.019 0.000 0.968 206 N HN 0.086 nan 8.380 nan 0.000 0.547 207 I N 0.741 121.489 120.570 0.296 0.000 2.471 207 I HA 0.050 4.208 4.170 -0.021 0.000 0.286 207 I C 1.286 177.480 176.117 0.129 0.000 1.079 207 I CA -0.001 61.415 61.300 0.193 0.000 1.398 207 I CB 0.315 38.402 38.000 0.144 0.000 1.403 207 I HN -0.085 nan 8.210 nan 0.000 0.530 208 K N 4.242 124.635 120.400 -0.012 0.000 2.355 208 K HA 0.398 4.705 4.320 -0.021 0.000 0.270 208 K C 0.103 176.539 176.600 -0.274 0.000 1.003 208 K CA -0.346 55.797 56.287 -0.240 0.000 0.957 208 K CB 0.670 32.999 32.500 -0.285 0.000 0.939 208 K HN 0.748 nan 8.250 nan 0.000 0.482 209 A N 2.250 124.876 122.820 -0.324 0.000 2.316 209 A HA 0.461 4.768 4.320 -0.021 0.000 0.311 209 A C 0.306 177.844 177.584 -0.076 0.000 1.339 209 A CA -0.285 51.590 52.037 -0.271 0.000 0.960 209 A CB 0.356 19.232 19.000 -0.207 0.000 1.152 209 A HN 0.798 nan 8.150 nan 0.000 0.547 210 G N 0.452 109.259 108.800 0.012 0.000 2.702 210 G HA2 0.416 4.364 3.960 -0.021 0.000 0.254 210 G HA3 0.416 4.364 3.960 -0.021 0.000 0.254 210 G C 1.182 176.137 174.900 0.093 0.000 1.380 210 G CA 0.386 45.503 45.100 0.029 0.000 1.042 210 G HN 1.068 nan 8.290 nan 0.000 0.557 211 S N -0.113 115.622 115.700 0.059 0.000 2.423 211 S HA -0.150 4.307 4.470 -0.021 0.000 0.231 211 S C 1.650 176.295 174.600 0.075 0.000 1.014 211 S CA 1.535 59.768 58.200 0.055 0.000 0.965 211 S CB -0.300 62.916 63.200 0.027 0.000 0.785 211 S HN 0.668 nan 8.310 nan 0.000 0.495 212 N N 0.445 119.207 118.700 0.103 0.000 2.336 212 N HA -0.035 4.692 4.740 -0.021 0.000 0.189 212 N C -0.033 175.582 175.510 0.173 0.000 1.113 212 N CA -0.382 52.733 53.050 0.108 0.000 0.858 212 N CB -0.463 38.081 38.487 0.096 0.000 0.970 212 N HN 0.741 nan 8.380 nan 0.000 0.471 213 W N 2.376 123.676 121.300 -0.001 0.000 2.335 213 W HA 0.282 4.931 4.660 -0.019 0.000 0.307 213 W C -0.219 176.298 176.519 -0.004 0.000 1.117 213 W CA -0.274 57.072 57.345 0.002 0.000 1.228 213 W CB 1.138 30.595 29.460 -0.005 0.000 1.240 213 W HN 0.081 nan 8.180 nan 0.000 0.468 214 T N 1.531 115.708 114.554 -0.629 0.000 3.044 214 T HA 0.244 4.581 4.350 -0.021 0.000 0.260 214 T C 0.756 175.017 174.700 -0.732 0.000 1.019 214 T CA 0.114 61.908 62.100 -0.509 0.000 0.921 214 T CB 0.605 69.293 68.868 -0.300 0.000 1.053 214 T HN 0.335 nan 8.240 nan 0.000 0.533 215 G N 1.306 109.179 108.800 -1.546 0.000 2.509 215 G HA2 0.487 4.434 3.960 -0.021 0.000 0.269 215 G HA3 0.487 4.434 3.960 -0.021 0.000 0.269 215 G C -0.622 174.107 174.900 -0.284 0.000 1.416 215 G CA -1.107 43.387 45.100 -1.010 0.000 1.052 215 G HN 0.399 nan 8.290 nan 0.000 0.542 216 K N -1.055 119.388 120.400 0.071 0.000 2.382 216 K HA 0.372 4.679 4.320 -0.021 0.000 0.275 216 K C -0.636 176.188 176.600 0.373 0.000 1.009 216 K CA -0.018 56.378 56.287 0.182 0.000 0.970 216 K CB 1.303 33.886 32.500 0.139 0.000 0.934 216 K HN 0.080 nan 8.250 nan 0.000 0.479 217 V N 3.057 123.111 119.914 0.233 0.000 2.604 217 V HA 0.378 4.486 4.120 -0.021 0.000 0.305 217 V C -0.900 175.264 176.094 0.117 0.000 1.043 217 V CA -0.907 61.514 62.300 0.201 0.000 0.888 217 V CB 1.895 33.831 31.823 0.188 0.000 0.995 217 V HN 0.511 nan 8.190 nan 0.000 0.429 218 V N 4.163 124.142 119.914 0.108 0.000 2.588 218 V HA 0.573 4.680 4.120 -0.021 0.000 0.304 218 V C -0.327 175.862 176.094 0.157 0.000 1.042 218 V CA -0.285 62.078 62.300 0.106 0.000 0.877 218 V CB 2.044 33.914 31.823 0.078 0.000 0.996 218 V HN 1.003 nan 8.190 nan 0.000 0.425 219 E N 4.370 124.644 120.200 0.123 0.000 2.266 219 E HA 0.740 5.077 4.350 -0.021 0.000 0.277 219 E C -0.465 176.236 176.600 0.169 0.000 1.018 219 E CA -0.381 56.104 56.400 0.142 0.000 0.840 219 E CB 1.966 31.711 29.700 0.075 0.000 1.082 219 E HN 0.935 nan 8.360 nan 0.000 0.395 220 A N 3.214 126.192 122.820 0.263 0.000 2.549 220 A HA 0.504 4.811 4.320 -0.021 0.000 0.297 220 A C -0.873 176.832 177.584 0.201 0.000 1.061 220 A CA -0.821 51.327 52.037 0.186 0.000 0.690 220 A CB 1.243 20.277 19.000 0.057 0.000 1.287 220 A HN 0.590 nan 8.150 nan 0.000 0.402 221 R N 0.998 121.558 120.500 0.100 0.000 2.340 221 R HA 0.506 4.833 4.340 -0.021 0.000 0.300 221 R C 0.029 176.380 176.300 0.085 0.000 1.069 221 R CA 0.198 56.346 56.100 0.080 0.000 0.984 221 R CB 0.953 31.278 30.300 0.041 0.000 1.003 221 R HN 0.817 nan 8.270 nan 0.000 0.459 222 T N -1.206 113.401 114.554 0.089 0.000 2.940 222 T HA 0.532 4.870 4.350 -0.021 0.000 0.288 222 T C 0.373 175.098 174.700 0.041 0.000 1.033 222 T CA -0.876 61.271 62.100 0.078 0.000 1.033 222 T CB 1.571 70.500 68.868 0.101 0.000 1.079 222 T HN 0.130 nan 8.240 nan 0.000 0.496 232 V N 2.885 122.803 119.914 0.007 0.000 2.398 232 V HA 0.525 4.632 4.120 -0.021 0.000 0.286 232 V C -0.268 175.833 176.094 0.011 0.000 1.026 232 V CA -0.745 61.562 62.300 0.012 0.000 0.868 232 V CB 1.200 33.030 31.823 0.012 0.000 0.982 232 V HN 0.568 nan 8.190 nan 0.000 0.443 233 R N 3.205 123.715 120.500 0.016 0.000 2.803 233 R HA 0.699 5.026 4.340 -0.021 0.000 0.276 233 R C -1.295 175.019 176.300 0.023 0.000 0.978 233 R CA -0.885 55.221 56.100 0.011 0.000 0.939 233 R CB 2.092 32.392 30.300 0.001 0.000 1.179 233 R HN 0.405 nan 8.270 nan 0.000 0.472 234 V N 1.772 121.694 119.914 0.013 0.000 2.350 234 V HA 0.221 4.329 4.120 -0.021 0.000 0.276 234 V C 0.167 176.252 176.094 -0.014 0.000 1.028 234 V CA -0.530 61.783 62.300 0.022 0.000 0.860 234 V CB 1.148 32.981 31.823 0.017 0.000 0.990 234 V HN 0.664 nan 8.190 nan 0.000 0.453 235 E N 4.284 124.478 120.200 -0.010 0.000 2.202 235 E HA 0.550 4.888 4.350 -0.021 0.000 0.272 235 E C -0.417 176.008 176.600 -0.292 0.000 0.951 235 E CA -0.722 55.551 56.400 -0.212 0.000 0.813 235 E CB 1.356 30.846 29.700 -0.351 0.000 1.151 235 E HN 0.545 nan 8.360 nan 0.000 0.398 236 R N 2.909 123.162 120.500 -0.412 0.000 2.265 236 R HA 0.408 4.735 4.340 -0.021 0.000 0.319 236 R C -0.926 175.060 176.300 -0.523 0.000 1.006 236 R CA -0.337 55.591 56.100 -0.287 0.000 0.880 236 R CB 0.643 30.855 30.300 -0.146 0.000 1.077 236 R HN 0.383 nan 8.270 nan 0.000 0.454 237 F N 0.805 120.701 119.950 -0.090 0.000 2.579 237 F HA 0.489 5.004 4.527 -0.019 0.000 0.324 237 F C 0.812 176.453 175.800 -0.265 0.000 1.058 237 F CA -1.079 56.826 58.000 -0.159 0.000 0.944 237 F CB 1.302 40.240 39.000 -0.103 0.000 1.245 237 F HN 0.170 nan 8.300 nan 0.000 0.477 238 R N 1.094 121.420 120.500 -0.291 0.000 2.641 238 R HA 0.669 4.996 4.340 -0.021 0.000 0.269 238 R C -0.702 175.331 176.300 -0.445 0.000 1.074 238 R CA -0.384 55.267 56.100 -0.748 0.000 1.133 238 R CB 0.578 30.037 30.300 -1.402 0.000 1.029 238 R HN 0.707 nan 8.270 nan 0.000 0.488 239 A N 2.248 124.846 122.820 -0.370 0.000 2.435 239 A HA 0.676 4.983 4.320 -0.021 0.000 0.304 239 A C -1.566 175.854 177.584 -0.272 0.000 1.064 239 A CA -0.638 51.264 52.037 -0.224 0.000 0.727 239 A CB 1.014 20.028 19.000 0.023 0.000 1.284 239 A HN 0.636 nan 8.150 nan 0.000 0.415 240 Y N -0.395 120.072 120.300 0.279 0.000 2.662 240 Y HA 0.446 4.983 4.550 -0.022 0.000 0.335 240 Y C 0.415 176.450 175.900 0.225 0.000 1.066 240 Y CA -0.825 57.432 58.100 0.262 0.000 1.116 240 Y CB 1.392 39.993 38.460 0.235 0.000 1.308 240 Y HN 0.614 nan 8.280 nan 0.000 0.502 241 D N -0.206 120.359 120.400 0.276 0.000 2.346 241 D HA 0.098 4.725 4.640 -0.021 0.000 0.206 241 D C -0.133 176.005 176.300 -0.270 0.000 1.001 241 D CA 0.825 54.882 54.000 0.094 0.000 0.871 241 D CB 0.348 41.185 40.800 0.062 0.000 0.943 241 D HN 0.423 nan 8.370 nan 0.000 0.518 242 S N -1.676 113.697 115.700 -0.544 0.000 2.615 242 S HA 0.180 4.637 4.470 -0.021 0.000 0.268 242 S C 0.057 174.269 174.600 -0.647 0.000 1.146 242 S CA -0.740 56.759 58.200 -1.167 0.000 0.818 242 S CB 0.352 63.260 63.200 -0.488 0.000 1.111 242 S HN -0.178 nan 8.310 nan 0.000 0.465 243 Y N 0.898 120.976 120.300 -0.370 0.000 2.224 243 Y HA 0.015 4.552 4.550 -0.021 0.000 0.289 243 Y C 2.627 178.595 175.900 0.113 0.000 1.146 243 Y CA 1.638 59.780 58.100 0.070 0.000 1.182 243 Y CB -0.564 38.008 38.460 0.188 0.000 0.983 243 Y HN 0.966 nan 8.280 nan 0.000 0.524 244 E N 0.216 120.494 120.200 0.131 0.000 2.049 244 E HA -0.353 3.985 4.350 -0.021 0.000 0.198 244 E C 2.273 178.918 176.600 0.075 0.000 1.007 244 E CA 1.840 58.288 56.400 0.079 0.000 0.809 244 E CB -0.172 29.531 29.700 0.004 0.000 0.749 244 E HN 0.587 nan 8.360 nan 0.000 0.450 245 Q N -0.383 119.426 119.800 0.014 0.000 2.119 245 Q HA -0.153 4.175 4.340 -0.021 0.000 0.201 245 Q C 2.071 177.962 176.000 -0.181 0.000 0.972 245 Q CA 1.250 57.064 55.803 0.018 0.000 0.847 245 Q CB -0.163 28.646 28.738 0.118 0.000 0.903 245 Q HN 0.369 nan 8.270 nan 0.000 0.433 246 A N 0.087 122.663 122.820 -0.407 0.000 1.883 246 A HA -0.191 4.116 4.320 -0.021 0.000 0.217 246 A C 1.725 179.097 177.584 -0.354 0.000 1.186 246 A CA 1.372 52.867 52.037 -0.904 0.000 0.624 246 A CB -0.940 17.796 19.000 -0.439 0.000 0.822 246 A HN 0.492 nan 8.150 nan 0.000 0.444 247 F N -0.068 119.832 119.950 -0.083 0.000 2.259 247 F HA -0.124 4.389 4.527 -0.023 0.000 0.298 247 F C 2.719 178.525 175.800 0.009 0.000 1.088 247 F CA 1.631 59.630 58.000 -0.003 0.000 1.358 247 F CB -0.272 38.704 39.000 -0.040 0.000 1.040 247 F HN 0.291 nan 8.300 nan 0.000 0.505 248 Q N -0.263 119.626 119.800 0.148 0.000 2.084 248 Q HA -0.249 4.078 4.340 -0.021 0.000 0.202 248 Q C 1.750 177.807 176.000 0.096 0.000 0.978 248 Q CA 1.846 57.712 55.803 0.105 0.000 0.844 248 Q CB -0.315 28.473 28.738 0.083 0.000 0.898 248 Q HN 0.305 nan 8.270 nan 0.000 0.426 249 D N -0.360 120.084 120.400 0.074 0.000 2.117 249 D HA -0.193 4.435 4.640 -0.021 0.000 0.198 249 D C 1.606 177.942 176.300 0.059 0.000 0.982 249 D CA 0.927 55.005 54.000 0.130 0.000 0.828 249 D CB -0.151 40.807 40.800 0.263 0.000 0.967 249 D HN 0.294 nan 8.370 nan 0.000 0.464 250 Y N 0.681 120.894 120.300 -0.145 0.000 2.128 250 Y HA -0.232 4.305 4.550 -0.020 0.000 0.284 250 Y C 2.176 177.944 175.900 -0.220 0.000 1.154 250 Y CA 2.252 60.183 58.100 -0.282 0.000 1.149 250 Y CB -0.427 37.713 38.460 -0.533 0.000 0.976 250 Y HN 0.025 nan 8.280 nan 0.000 0.505 251 A N -0.205 122.695 122.820 0.132 0.000 1.933 251 A HA -0.229 4.078 4.320 -0.021 0.000 0.218 251 A C 1.896 179.453 177.584 -0.046 0.000 1.175 251 A CA 2.019 54.095 52.037 0.065 0.000 0.628 251 A CB -1.070 17.996 19.000 0.111 0.000 0.814 251 A HN 0.641 nan 8.150 nan 0.000 0.444 252 D N -0.529 119.860 120.400 -0.020 0.000 2.084 252 D HA -0.157 4.470 4.640 -0.021 0.000 0.194 252 D C 1.794 178.051 176.300 -0.073 0.000 0.990 252 D CA 1.500 55.491 54.000 -0.016 0.000 0.826 252 D CB -0.254 40.570 40.800 0.040 0.000 0.971 252 D HN 0.227 nan 8.370 nan 0.000 0.453 253 L N 0.059 121.199 121.223 -0.138 0.000 1.976 253 L HA -0.100 4.227 4.340 -0.021 0.000 0.209 253 L C 2.339 179.004 176.870 -0.342 0.000 1.071 253 L CA 1.598 56.316 54.840 -0.203 0.000 0.746 253 L CB -0.725 41.174 42.059 -0.266 0.000 0.890 253 L HN 0.073 nan 8.230 nan 0.000 0.432 254 V N -0.147 119.398 119.914 -0.615 0.000 2.548 254 V HA -0.066 4.042 4.120 -0.021 0.000 0.249 254 V C 2.518 178.455 176.094 -0.262 0.000 1.055 254 V CA 1.460 63.332 62.300 -0.713 0.000 1.065 254 V CB -1.254 29.944 31.823 -1.043 0.000 0.681 254 V HN 0.625 nan 8.190 nan 0.000 0.462 255 G N -0.170 108.524 108.800 -0.177 0.000 2.448 255 G HA2 -0.174 3.773 3.960 -0.021 0.000 0.218 255 G HA3 -0.174 3.773 3.960 -0.021 0.000 0.218 255 G C 1.318 176.205 174.900 -0.021 0.000 1.135 255 G CA 0.942 46.005 45.100 -0.061 0.000 0.784 255 G HN 0.620 nan 8.290 nan 0.000 0.543 256 N N -0.620 118.067 118.700 -0.022 0.000 2.463 256 N HA 0.098 4.825 4.740 -0.021 0.000 0.183 256 N C 0.277 175.806 175.510 0.031 0.000 1.064 256 N CA -0.167 52.888 53.050 0.008 0.000 0.879 256 N CB 0.533 39.025 38.487 0.008 0.000 1.148 256 N HN 0.008 nan 8.380 nan 0.000 0.451 257 S N 2.347 118.081 115.700 0.057 0.000 2.498 257 S HA 0.079 4.537 4.470 -0.021 0.000 0.281 257 S C -1.703 172.950 174.600 0.088 0.000 1.265 257 S CA -0.877 57.382 58.200 0.099 0.000 1.071 257 S CB 1.185 64.509 63.200 0.207 0.000 0.894 257 S HN 0.112 nan 8.310 nan 0.000 0.491 258 P HA -0.158 nan 4.420 nan 0.000 0.218 258 P C 1.554 178.843 177.300 -0.018 0.000 1.148 258 P CA 0.818 63.925 63.100 0.012 0.000 0.822 258 P CB 0.072 31.771 31.700 -0.001 0.000 0.784 259 R N -1.471 118.988 120.500 -0.069 0.000 2.189 259 R HA -0.113 4.215 4.340 -0.021 0.000 0.223 259 R C 1.024 177.170 176.300 -0.256 0.000 1.092 259 R CA 1.389 57.379 56.100 -0.184 0.000 0.989 259 R CB -1.321 28.817 30.300 -0.270 0.000 0.876 259 R HN 0.218 nan 8.270 nan 0.000 0.457 260 Y N 0.846 121.109 120.300 -0.061 0.000 2.461 260 Y HA 0.326 4.863 4.550 -0.022 0.000 0.277 260 Y C 2.271 178.138 175.900 -0.056 0.000 1.182 260 Y CA -0.003 58.049 58.100 -0.079 0.000 1.276 260 Y CB 0.291 38.679 38.460 -0.119 0.000 1.087 260 Y HN 0.198 nan 8.280 nan 0.000 0.519 261 A N 0.122 122.983 122.820 0.069 0.000 2.076 261 A HA -0.155 4.152 4.320 -0.021 0.000 0.220 261 A C 2.161 179.776 177.584 0.051 0.000 1.160 261 A CA 1.289 53.357 52.037 0.051 0.000 0.653 261 A CB -0.188 18.828 19.000 0.026 0.000 0.801 261 A HN 0.128 nan 8.150 nan 0.000 0.455 262 K N -0.224 120.202 120.400 0.044 0.000 2.432 262 K HA 0.072 4.379 4.320 -0.021 0.000 0.196 262 K C 1.741 178.390 176.600 0.081 0.000 1.038 262 K CA 0.648 56.965 56.287 0.049 0.000 0.986 262 K CB -0.389 32.127 32.500 0.027 0.000 0.782 262 K HN 0.395 nan 8.250 nan 0.000 0.485 263 V N 1.965 121.937 119.914 0.096 0.000 2.307 263 V HA -0.127 3.981 4.120 -0.021 0.000 0.245 263 V C 1.288 177.498 176.094 0.193 0.000 1.045 263 V CA 1.150 63.538 62.300 0.148 0.000 1.024 263 V CB -0.657 31.235 31.823 0.116 0.000 0.651 263 V HN 0.241 nan 8.190 nan 0.000 0.449 264 A N 0.037 122.933 122.820 0.126 0.000 2.540 264 A HA 0.399 4.706 4.320 -0.021 0.000 0.239 264 A C 1.611 179.250 177.584 0.093 0.000 1.061 264 A CA 0.754 52.850 52.037 0.098 0.000 0.758 264 A CB -0.652 18.384 19.000 0.060 0.000 0.991 264 A HN 1.500 nan 8.150 nan 0.000 0.502 265 G N 1.367 110.210 108.800 0.072 0.000 2.205 265 G HA2 -0.224 3.723 3.960 -0.021 0.000 0.261 265 G HA3 -0.224 3.723 3.960 -0.021 0.000 0.261 265 G C 0.327 175.274 174.900 0.079 0.000 0.980 265 G CA 0.522 45.654 45.100 0.053 0.000 0.632 265 G HN 0.758 nan 8.290 nan 0.000 0.533 266 K N 1.240 121.729 120.400 0.149 0.000 2.368 266 K HA 0.412 4.719 4.320 -0.021 0.000 0.282 266 K C 1.380 178.101 176.600 0.202 0.000 1.035 266 K CA 0.859 57.280 56.287 0.223 0.000 0.973 266 K CB 1.109 33.825 32.500 0.361 0.000 0.957 266 K HN 0.527 nan 8.250 nan 0.000 0.474 267 T N -2.037 112.636 114.554 0.199 0.000 3.043 267 T HA 0.070 4.407 4.350 -0.021 0.000 0.272 267 T C 0.012 174.945 174.700 0.388 0.000 0.990 267 T CA -0.459 61.724 62.100 0.138 0.000 0.897 267 T CB 0.143 69.034 68.868 0.038 0.000 1.111 267 T HN 0.421 nan 8.240 nan 0.000 0.529 268 D N 0.310 120.960 120.400 0.418 0.000 2.217 268 D HA 0.589 5.217 4.640 -0.021 0.000 0.243 268 D C 1.563 177.966 176.300 0.173 0.000 1.054 268 D CA -0.259 53.934 54.000 0.322 0.000 0.838 268 D CB 1.395 42.316 40.800 0.201 0.000 1.162 268 D HN 0.011 nan 8.370 nan 0.000 0.472 269 G N 2.240 110.978 108.800 -0.103 0.000 2.491 269 G HA2 -0.348 3.600 3.960 -0.021 0.000 0.218 269 G HA3 -0.348 3.600 3.960 -0.021 0.000 0.218 269 G C 1.375 176.184 174.900 -0.151 0.000 1.180 269 G CA 0.761 45.550 45.100 -0.517 0.000 0.774 269 G HN 0.718 nan 8.290 nan 0.000 0.562 270 H N 1.056 120.085 119.070 -0.068 0.000 2.357 270 H HA 0.040 4.583 4.556 -0.023 0.000 0.301 270 H C 2.851 178.193 175.328 0.023 0.000 1.082 270 H CA 1.424 57.459 56.048 -0.022 0.000 1.342 270 H CB -0.115 29.644 29.762 -0.004 0.000 1.389 270 H HN 0.320 nan 8.280 nan 0.000 0.511 271 A N 0.722 123.649 122.820 0.180 0.000 1.902 271 A HA -0.193 4.114 4.320 -0.021 0.000 0.217 271 A C 2.335 180.003 177.584 0.139 0.000 1.181 271 A CA 1.383 53.516 52.037 0.160 0.000 0.623 271 A CB -1.166 17.940 19.000 0.178 0.000 0.818 271 A HN 0.496 nan 8.150 nan 0.000 0.443 272 F N 1.132 121.087 119.950 0.009 0.000 2.102 272 F HA -0.087 4.426 4.527 -0.023 0.000 0.298 272 F C 2.460 178.248 175.800 -0.021 0.000 1.105 272 F CA 1.344 59.355 58.000 0.018 0.000 1.239 272 F CB -0.528 38.459 39.000 -0.021 0.000 0.991 272 F HN 0.239 nan 8.300 nan 0.000 0.474 273 A N 0.832 123.547 122.820 -0.174 0.000 1.902 273 A HA -0.168 4.139 4.320 -0.021 0.000 0.217 273 A C 2.343 179.840 177.584 -0.145 0.000 1.181 273 A CA 1.646 53.538 52.037 -0.242 0.000 0.623 273 A CB -0.752 18.071 19.000 -0.296 0.000 0.818 273 A HN 0.478 nan 8.150 nan 0.000 0.443 274 R N -0.522 119.888 120.500 -0.150 0.000 2.105 274 R HA -0.110 4.218 4.340 -0.021 0.000 0.239 274 R C 2.436 178.709 176.300 -0.044 0.000 1.135 274 R CA 1.220 57.281 56.100 -0.065 0.000 0.967 274 R CB -0.462 29.835 30.300 -0.005 0.000 0.861 274 R HN 0.524 nan 8.270 nan 0.000 0.442 275 A N 1.194 123.976 122.820 -0.063 0.000 1.898 275 A HA -0.094 4.213 4.320 -0.021 0.000 0.216 275 A C 2.181 179.724 177.584 -0.068 0.000 1.181 275 A CA 0.980 52.986 52.037 -0.053 0.000 0.620 275 A CB -0.437 18.552 19.000 -0.018 0.000 0.819 275 A HN 0.162 nan 8.150 nan 0.000 0.442 276 L N -0.956 120.180 121.223 -0.144 0.000 2.046 276 L HA -0.257 4.071 4.340 -0.021 0.000 0.208 276 L C 2.895 179.789 176.870 0.039 0.000 1.077 276 L CA 1.911 56.733 54.840 -0.030 0.000 0.747 276 L CB -0.465 41.489 42.059 -0.174 0.000 0.896 276 L HN 0.602 nan 8.230 nan 0.000 0.432 277 Q N 0.296 120.101 119.800 0.009 0.000 2.079 277 Q HA -0.276 4.052 4.340 -0.021 0.000 0.200 277 Q C 2.114 178.066 176.000 -0.080 0.000 0.974 277 Q CA 1.840 57.632 55.803 -0.018 0.000 0.840 277 Q CB -0.036 28.722 28.738 0.034 0.000 0.898 277 Q HN 0.423 nan 8.270 nan 0.000 0.430 278 E N -0.908 119.240 120.200 -0.086 0.000 2.097 278 E HA -0.198 4.139 4.350 -0.021 0.000 0.196 278 E C 1.715 178.175 176.600 -0.233 0.000 1.000 278 E CA 1.292 57.619 56.400 -0.121 0.000 0.804 278 E CB -0.412 29.236 29.700 -0.088 0.000 0.740 278 E HN 0.565 nan 8.360 nan 0.000 0.454 279 G N -0.687 107.888 108.800 -0.376 0.000 2.509 279 G HA2 -0.025 3.922 3.960 -0.021 0.000 0.218 279 G HA3 -0.025 3.922 3.960 -0.021 0.000 0.218 279 G C 1.072 175.522 174.900 -0.751 0.000 1.124 279 G CA 0.547 45.103 45.100 -0.905 0.000 0.776 279 G HN 0.575 nan 8.290 nan 0.000 0.547 280 G N -1.289 107.308 108.800 -0.338 0.000 2.130 280 G HA2 -0.324 3.624 3.960 -0.021 0.000 0.216 280 G HA3 -0.324 3.624 3.960 -0.021 0.000 0.216 280 G C 0.658 175.515 174.900 -0.072 0.000 0.999 280 G CA 0.673 45.660 45.100 -0.189 0.000 0.686 280 G HN 0.492 nan 8.290 nan 0.000 0.515 281 Y N 0.572 120.833 120.300 -0.063 0.000 2.145 281 Y HA 0.356 4.892 4.550 -0.023 0.000 0.286 281 Y C 1.409 177.189 175.900 -0.199 0.000 1.145 281 Y CA 2.562 60.647 58.100 -0.025 0.000 1.148 281 Y CB 0.139 38.594 38.460 -0.009 0.000 0.981 281 Y HN 1.057 nan 8.280 nan 0.000 0.507 282 A N -1.266 121.311 122.820 -0.406 0.000 2.520 282 A HA 0.486 4.793 4.320 -0.021 0.000 0.298 282 A C 0.410 177.826 177.584 -0.280 0.000 1.051 282 A CA 0.003 51.738 52.037 -0.503 0.000 0.690 282 A CB 0.532 19.017 19.000 -0.858 0.000 1.281 282 A HN 0.302 nan 8.150 nan 0.000 0.402 283 T N -1.472 112.974 114.554 -0.181 0.000 3.001 283 T HA 0.117 4.455 4.350 -0.021 0.000 0.251 283 T C 0.174 174.852 174.700 -0.037 0.000 1.040 283 T CA 0.514 62.557 62.100 -0.094 0.000 0.985 283 T CB -0.500 68.318 68.868 -0.084 0.000 1.011 283 T HN 0.734 nan 8.240 nan 0.000 0.509 284 D N 3.472 123.860 120.400 -0.020 0.000 2.493 284 D HA 0.023 4.650 4.640 -0.021 0.000 0.240 284 D C -1.603 174.743 176.300 0.076 0.000 1.142 284 D CA -1.337 52.686 54.000 0.037 0.000 0.872 284 D CB 1.057 41.897 40.800 0.067 0.000 1.173 284 D HN 0.145 nan 8.370 nan 0.000 0.467 285 P HA -0.157 nan 4.420 nan 0.000 0.222 285 P C 1.126 178.476 177.300 0.084 0.000 1.147 285 P CA 1.011 64.148 63.100 0.062 0.000 0.790 285 P CB 0.050 31.776 31.700 0.043 0.000 0.780 286 S N -2.861 112.894 115.700 0.092 0.000 2.575 286 S HA -0.036 4.422 4.470 -0.021 0.000 0.215 286 S C 1.829 176.485 174.600 0.092 0.000 0.966 286 S CA -0.528 57.722 58.200 0.084 0.000 0.911 286 S CB -1.192 62.047 63.200 0.066 0.000 0.780 286 S HN -0.014 nan 8.310 nan 0.000 0.514 287 Y N 2.781 123.087 120.300 0.010 0.000 2.128 287 Y HA -0.075 4.463 4.550 -0.019 0.000 0.284 287 Y C 2.537 178.417 175.900 -0.033 0.000 1.154 287 Y CA 1.338 59.443 58.100 0.007 0.000 1.149 287 Y CB -0.947 37.526 38.460 0.021 0.000 0.976 287 Y HN 0.368 nan 8.280 nan 0.000 0.505 288 A N 0.041 122.801 122.820 -0.099 0.000 1.908 288 A HA -0.210 4.098 4.320 -0.021 0.000 0.218 288 A C 1.961 179.345 177.584 -0.334 0.000 1.181 288 A CA 2.079 53.899 52.037 -0.363 0.000 0.627 288 A CB -0.917 17.785 19.000 -0.496 0.000 0.818 288 A HN 0.536 nan 8.150 nan 0.000 0.445 289 D N -0.327 120.044 120.400 -0.050 0.000 2.117 289 D HA -0.113 4.515 4.640 -0.021 0.000 0.197 289 D C 1.980 178.270 176.300 -0.017 0.000 0.987 289 D CA 1.397 55.448 54.000 0.085 0.000 0.829 289 D CB -0.239 40.628 40.800 0.111 0.000 0.961 289 D HN 0.498 nan 8.370 nan 0.000 0.460 290 K N -0.110 120.237 120.400 -0.090 0.000 2.026 290 K HA -0.108 4.199 4.320 -0.021 0.000 0.208 290 K C 2.019 178.517 176.600 -0.169 0.000 1.048 290 K CA 0.482 56.707 56.287 -0.102 0.000 0.929 290 K CB -0.184 32.261 32.500 -0.093 0.000 0.713 290 K HN 0.039 nan 8.250 nan 0.000 0.439 291 L N 1.030 122.042 121.223 -0.351 0.000 2.056 291 L HA -0.048 4.279 4.340 -0.021 0.000 0.207 291 L C 2.161 178.924 176.870 -0.178 0.000 1.078 291 L CA 1.677 56.316 54.840 -0.334 0.000 0.749 291 L CB -0.695 41.027 42.059 -0.561 0.000 0.901 291 L HN 0.110 nan 8.230 nan 0.000 0.433 292 A N -0.330 122.401 122.820 -0.149 0.000 1.940 292 A HA -0.271 4.036 4.320 -0.021 0.000 0.219 292 A C 2.542 180.127 177.584 0.001 0.000 1.176 292 A CA 1.873 53.878 52.037 -0.053 0.000 0.631 292 A CB -0.683 18.370 19.000 0.088 0.000 0.814 292 A HN 0.519 nan 8.150 nan 0.000 0.446 293 R N -0.442 120.065 120.500 0.011 0.000 2.096 293 R HA -0.099 4.228 4.340 -0.021 0.000 0.235 293 R C 1.892 178.233 176.300 0.067 0.000 1.127 293 R CA 1.770 57.896 56.100 0.043 0.000 0.968 293 R CB -0.348 29.976 30.300 0.041 0.000 0.861 293 R HN 0.335 nan 8.270 nan 0.000 0.440 294 V N 0.997 120.940 119.914 0.049 0.000 2.307 294 V HA -0.232 3.876 4.120 -0.021 0.000 0.245 294 V C 2.329 178.497 176.094 0.125 0.000 1.045 294 V CA 1.772 64.133 62.300 0.101 0.000 1.024 294 V CB -0.372 31.458 31.823 0.011 0.000 0.651 294 V HN 0.325 nan 8.190 nan 0.000 0.449 295 I N 0.781 121.382 120.570 0.052 0.000 2.208 295 I HA -0.292 3.865 4.170 -0.021 0.000 0.245 295 I C 1.842 178.079 176.117 0.201 0.000 1.097 295 I CA 2.146 63.498 61.300 0.086 0.000 1.363 295 I CB -0.434 37.459 38.000 -0.178 0.000 1.051 295 I HN 0.436 nan 8.210 nan 0.000 0.413 296 N N -0.108 118.669 118.700 0.129 0.000 2.280 296 N HA 0.091 4.819 4.740 -0.021 0.000 0.192 296 N C 0.747 176.326 175.510 0.115 0.000 1.109 296 N CA -0.139 52.990 53.050 0.132 0.000 0.855 296 N CB 0.335 38.880 38.487 0.096 0.000 0.974 296 N HN 0.248 nan 8.380 nan 0.000 0.482 297 G N -0.004 108.875 108.800 0.132 0.000 2.537 297 G HA2 0.016 3.963 3.960 -0.021 0.000 0.273 297 G HA3 0.016 3.963 3.960 -0.021 0.000 0.273 297 G C 0.608 175.572 174.900 0.106 0.000 1.189 297 G CA -0.411 44.760 45.100 0.118 0.000 0.881 297 G HN 0.068 nan 8.290 nan 0.000 0.535 298 N N 0.550 119.291 118.700 0.068 0.000 2.244 298 N HA -0.127 4.600 4.740 -0.021 0.000 0.183 298 N C 2.503 178.027 175.510 0.024 0.000 1.016 298 N CA 1.173 54.245 53.050 0.036 0.000 0.866 298 N CB -0.256 38.239 38.487 0.013 0.000 0.980 298 N HN 0.550 nan 8.380 nan 0.000 0.430 299 A N 1.210 124.045 122.820 0.026 0.000 1.883 299 A HA -0.120 4.188 4.320 -0.021 0.000 0.217 299 A C 2.244 179.825 177.584 -0.005 0.000 1.186 299 A CA 1.093 53.089 52.037 -0.067 0.000 0.624 299 A CB -0.785 18.131 19.000 -0.140 0.000 0.822 299 A HN 0.229 nan 8.150 nan 0.000 0.444 300 L N -0.277 121.090 121.223 0.241 0.000 2.027 300 L HA -0.097 4.230 4.340 -0.021 0.000 0.206 300 L C 2.477 179.452 176.870 0.174 0.000 1.074 300 L CA 2.382 57.450 54.840 0.381 0.000 0.745 300 L CB -0.660 41.671 42.059 0.454 0.000 0.898 300 L HN 0.472 nan 8.230 nan 0.000 0.433 301 R N -0.909 119.651 120.500 0.100 0.000 2.096 301 R HA -0.229 4.099 4.340 -0.021 0.000 0.240 301 R C 2.303 178.596 176.300 -0.011 0.000 1.139 301 R CA 2.168 58.281 56.100 0.021 0.000 0.952 301 R CB -0.243 30.062 30.300 0.009 0.000 0.854 301 R HN 0.555 nan 8.270 nan 0.000 0.436 302 Q N -0.479 119.312 119.800 -0.015 0.000 2.084 302 Q HA -0.160 4.168 4.340 -0.021 0.000 0.202 302 Q C 2.239 178.210 176.000 -0.048 0.000 0.978 302 Q CA 1.728 57.506 55.803 -0.042 0.000 0.844 302 Q CB -0.006 28.698 28.738 -0.055 0.000 0.898 302 Q HN 0.328 nan 8.270 nan 0.000 0.426 303 R N 0.091 120.573 120.500 -0.030 0.000 2.115 303 R HA -0.050 4.277 4.340 -0.021 0.000 0.226 303 R C 2.215 178.497 176.300 -0.030 0.000 1.100 303 R CA 0.831 56.922 56.100 -0.015 0.000 0.980 303 R CB -0.138 30.185 30.300 0.038 0.000 0.875 303 R HN 0.216 nan 8.270 nan 0.000 0.445 304 L N -0.070 121.133 121.223 -0.034 0.000 2.056 304 L HA -0.147 4.180 4.340 -0.021 0.000 0.207 304 L C 2.423 179.169 176.870 -0.207 0.000 1.078 304 L CA 1.314 56.064 54.840 -0.150 0.000 0.749 304 L CB -0.312 41.673 42.059 -0.122 0.000 0.901 304 L HN 0.213 nan 8.230 nan 0.000 0.433 305 M N -0.508 119.010 119.600 -0.135 0.000 2.117 305 M HA -0.191 4.276 4.480 -0.021 0.000 0.262 305 M C 2.533 178.758 176.300 -0.124 0.000 1.065 305 M CA 1.917 57.141 55.300 -0.127 0.000 1.114 305 M CB -0.527 32.020 32.600 -0.088 0.000 1.361 305 M HN 0.314 nan 8.290 nan 0.000 0.408 306 A N 0.283 123.041 122.820 -0.102 0.000 1.972 306 A HA -0.172 4.135 4.320 -0.021 0.000 0.219 306 A C 2.284 179.801 177.584 -0.110 0.000 1.169 306 A CA 2.143 54.127 52.037 -0.088 0.000 0.635 306 A CB -0.899 18.062 19.000 -0.066 0.000 0.810 306 A HN 0.602 nan 8.150 nan 0.000 0.446 307 S N 0.090 115.696 115.700 -0.156 0.000 2.406 307 S HA 0.327 4.784 4.470 -0.021 0.000 0.228 307 S C 1.166 175.619 174.600 -0.245 0.000 1.020 307 S CA 0.530 58.609 58.200 -0.201 0.000 0.965 307 S CB -0.789 62.241 63.200 -0.284 0.000 0.798 307 S HN 1.012 nan 8.310 nan 0.000 0.488 308 A N 1.164 123.824 122.820 -0.267 0.000 2.462 308 A HA 0.711 5.018 4.320 -0.021 0.000 0.243 308 A C 1.494 178.989 177.584 -0.148 0.000 1.076 308 A CA 0.158 52.050 52.037 -0.243 0.000 0.773 308 A CB -0.127 18.738 19.000 -0.224 0.000 1.010 308 A HN 0.784 nan 8.150 nan 0.000 0.493 309 A N 1.965 124.713 122.820 -0.120 0.000 2.066 309 A HA 0.281 4.588 4.320 -0.021 0.000 0.218 309 A C 1.362 178.908 177.584 -0.063 0.000 1.157 309 A CA 1.491 53.482 52.037 -0.076 0.000 0.670 309 A CB -0.522 18.445 19.000 -0.055 0.000 0.804 309 A HN 1.681 nan 8.150 nan 0.000 0.453 310 S N -2.567 113.091 115.700 -0.070 0.000 2.634 310 S HA 0.863 5.321 4.470 -0.021 0.000 0.296 310 S C -0.425 174.139 174.600 -0.061 0.000 1.104 310 S CA -0.114 58.053 58.200 -0.055 0.000 0.920 310 S CB 1.845 65.019 63.200 -0.044 0.000 1.111 310 S HN 1.261 nan 8.310 nan 0.000 0.493 311 A N 0.000 122.791 122.820 -0.048 0.000 2.254 311 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 311 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 311 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486