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 2jki_1_U DATA FIRST_RESID 151 DATA SEQUENCE KYRHEYYQKP EEVVVTVFAK GIPKQNVNID FGEQILSVVI EVPGEDAYYL DATA SEQUENCE QPRLFGKIIP DKCKYEVLST KIEICLAKAD IITWASLEHG 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.761 176.600 0.268 0.000 0.988 151 K CA 0.000 56.487 56.287 0.334 0.000 0.838 151 K CB 0.000 32.760 32.500 0.433 0.000 1.064 152 Y N 0.585 120.976 120.300 0.151 0.000 2.457 152 Y HA 0.314 4.865 4.550 0.002 0.000 0.322 152 Y C -0.817 175.147 175.900 0.108 0.000 1.218 152 Y CA -0.743 57.335 58.100 -0.036 0.000 1.116 152 Y CB 2.122 40.268 38.460 -0.523 0.000 1.335 152 Y HN 0.322 nan 8.280 nan 0.000 0.452 153 R N 2.271 122.940 120.500 0.282 0.000 2.441 153 R HA 0.443 4.784 4.340 0.002 0.000 0.284 153 R C -1.068 175.500 176.300 0.446 0.000 1.070 153 R CA -0.402 55.881 56.100 0.304 0.000 1.047 153 R CB 0.563 30.983 30.300 0.199 0.000 1.016 153 R HN 0.815 nan 8.270 nan 0.000 0.477 154 H N -0.080 119.191 119.070 0.335 0.000 2.747 154 H HA 0.538 5.095 4.556 0.002 0.000 0.371 154 H C -1.184 174.329 175.328 0.309 0.000 1.161 154 H CA -0.932 55.290 56.048 0.291 0.000 1.167 154 H CB 1.712 31.619 29.762 0.241 0.000 1.732 154 H HN 0.519 nan 8.280 nan 0.000 0.544 155 E N 0.748 121.173 120.200 0.376 0.000 2.445 155 E HA 0.343 4.694 4.350 0.002 0.000 0.273 155 E C -1.621 175.203 176.600 0.374 0.000 0.961 155 E CA -1.331 55.261 56.400 0.320 0.000 0.807 155 E CB 2.870 32.775 29.700 0.342 0.000 1.362 155 E HN 0.713 nan 8.360 nan 0.000 0.453 156 Y N -1.155 119.255 120.300 0.182 0.000 2.581 156 Y HA 0.601 5.152 4.550 0.002 0.000 0.337 156 Y C -1.660 174.323 175.900 0.139 0.000 1.108 156 Y CA -1.148 57.004 58.100 0.088 0.000 1.033 156 Y CB 0.776 39.283 38.460 0.079 0.000 1.318 156 Y HN 0.592 nan 8.280 nan 0.000 0.459 157 Y N 0.738 121.099 120.300 0.102 0.000 2.634 157 Y HA 0.819 5.370 4.550 0.002 0.000 0.340 157 Y C -1.404 174.568 175.900 0.120 0.000 1.058 157 Y CA -1.295 56.815 58.100 0.016 0.000 1.081 157 Y CB 1.971 40.426 38.460 -0.008 0.000 1.295 157 Y HN 0.824 nan 8.280 nan 0.000 0.487 158 Q N 1.052 121.044 119.800 0.320 0.000 2.345 158 Q HA 0.604 4.945 4.340 0.002 0.000 0.275 158 Q C -1.867 174.229 176.000 0.160 0.000 1.063 158 Q CA -1.212 54.673 55.803 0.138 0.000 0.819 158 Q CB 3.187 31.947 28.738 0.037 0.000 1.356 158 Q HN 0.761 nan 8.270 nan 0.000 0.418 159 K N 1.065 121.513 120.400 0.079 0.000 2.210 159 K HA 0.394 4.716 4.320 0.002 0.000 0.236 159 K C -1.787 174.810 176.600 -0.004 0.000 1.016 159 K CA -2.249 54.070 56.287 0.054 0.000 0.913 159 K CB 0.980 33.513 32.500 0.056 0.000 1.141 159 K HN 0.417 nan 8.250 nan 0.000 0.462 160 P HA -0.156 nan 4.420 nan 0.000 0.222 160 P C 0.033 177.315 177.300 -0.030 0.000 1.147 160 P CA 1.523 64.620 63.100 -0.005 0.000 0.790 160 P CB 0.365 32.069 31.700 0.007 0.000 0.780 161 E N -0.306 119.869 120.200 -0.042 0.000 2.399 161 E HA 0.054 4.406 4.350 0.002 0.000 0.205 161 E C 0.767 177.307 176.600 -0.100 0.000 0.906 161 E CA 0.235 56.602 56.400 -0.054 0.000 0.998 161 E CB 0.557 30.237 29.700 -0.034 0.000 1.002 161 E HN 0.545 nan 8.360 nan 0.000 0.501 162 E N 0.404 120.532 120.200 -0.120 0.000 2.359 162 E HA 0.596 4.948 4.350 0.002 0.000 0.266 162 E C -0.828 175.605 176.600 -0.278 0.000 0.920 162 E CA -0.877 55.413 56.400 -0.184 0.000 0.788 162 E CB 2.486 32.108 29.700 -0.129 0.000 1.279 162 E HN -0.245 nan 8.360 nan 0.000 0.438 163 V N 1.385 121.068 119.914 -0.384 0.000 2.555 163 V HA 0.336 4.457 4.120 0.002 0.000 0.302 163 V C -0.804 175.084 176.094 -0.342 0.000 1.038 163 V CA -0.807 61.228 62.300 -0.442 0.000 0.887 163 V CB 1.898 33.261 31.823 -0.768 0.000 0.991 163 V HN 0.585 nan 8.190 nan 0.000 0.434 164 V N 5.473 125.133 119.914 -0.424 0.000 2.305 164 V HA 0.334 4.455 4.120 0.002 0.000 0.275 164 V C -0.149 175.759 176.094 -0.311 0.000 1.020 164 V CA -0.577 61.429 62.300 -0.491 0.000 0.811 164 V CB 1.561 32.779 31.823 -1.008 0.000 1.031 164 V HN 0.587 nan 8.190 nan 0.000 0.439 165 V N 4.163 124.010 119.914 -0.113 0.000 2.461 165 V HA 0.311 4.433 4.120 0.002 0.000 0.275 165 V C 0.678 176.751 176.094 -0.036 0.000 1.047 165 V CA 0.218 62.521 62.300 0.006 0.000 0.955 165 V CB 1.601 33.442 31.823 0.031 0.000 0.988 165 V HN 0.872 nan 8.190 nan 0.000 0.471 166 T N 5.042 119.572 114.554 -0.040 0.000 2.795 166 T HA 0.516 4.867 4.350 0.002 0.000 0.282 166 T C -0.304 174.247 174.700 -0.249 0.000 0.980 166 T CA -0.317 61.650 62.100 -0.221 0.000 1.012 166 T CB 1.524 70.142 68.868 -0.416 0.000 0.936 166 T HN 0.343 nan 8.240 nan 0.000 0.457 167 V N 4.359 124.116 119.914 -0.261 0.000 2.384 167 V HA 0.391 4.513 4.120 0.002 0.000 0.287 167 V C -0.619 175.326 176.094 -0.248 0.000 1.020 167 V CA -0.857 61.340 62.300 -0.171 0.000 0.850 167 V CB 0.689 32.417 31.823 -0.158 0.000 0.987 167 V HN 0.825 nan 8.190 nan 0.000 0.436 168 F N 3.954 123.953 119.950 0.081 0.000 2.464 168 F HA 0.603 5.131 4.527 0.002 0.000 0.353 168 F C 0.720 176.609 175.800 0.149 0.000 1.191 168 F CA -0.093 57.959 58.000 0.085 0.000 1.147 168 F CB 0.734 39.774 39.000 0.066 0.000 1.294 168 F HN 0.539 nan 8.300 nan 0.000 0.583 169 A N 4.462 127.433 122.820 0.251 0.000 2.499 169 A HA 0.451 4.772 4.320 0.002 0.000 0.280 169 A C -0.557 177.147 177.584 0.199 0.000 1.135 169 A CA -1.053 51.190 52.037 0.345 0.000 0.744 169 A CB 0.636 19.723 19.000 0.145 0.000 1.213 169 A HN 0.402 nan 8.150 nan 0.000 0.434 170 K N 1.234 121.731 120.400 0.162 0.000 2.349 170 K HA 0.380 4.701 4.320 0.002 0.000 0.288 170 K C 1.047 177.699 176.600 0.086 0.000 1.058 170 K CA 0.758 57.105 56.287 0.099 0.000 0.953 170 K CB 0.908 33.445 32.500 0.061 0.000 0.997 170 K HN 1.717 nan 8.250 nan 0.000 0.477 171 G N 3.034 111.874 108.800 0.066 0.000 2.198 171 G HA2 -0.225 3.737 3.960 0.002 0.000 0.260 171 G HA3 -0.225 3.737 3.960 0.002 0.000 0.260 171 G C 0.209 175.138 174.900 0.050 0.000 1.025 171 G CA -0.438 44.692 45.100 0.050 0.000 0.769 171 G HN 0.493 nan 8.290 nan 0.000 0.507 172 I N 1.025 121.626 120.570 0.052 0.000 2.598 172 I HA 0.192 4.363 4.170 0.002 0.000 0.284 172 I C -1.495 174.637 176.117 0.025 0.000 1.140 172 I CA -2.853 58.467 61.300 0.032 0.000 1.420 172 I CB 0.145 38.143 38.000 -0.004 0.000 1.387 172 I HN -0.069 nan 8.210 nan 0.000 0.553 173 P HA 0.109 nan 4.420 nan 0.000 0.267 173 P C 0.823 178.137 177.300 0.023 0.000 1.205 173 P CA -0.290 62.822 63.100 0.020 0.000 0.765 173 P CB 0.620 32.330 31.700 0.016 0.000 0.828 174 K N 2.640 123.058 120.400 0.030 0.000 2.144 174 K HA -0.281 4.040 4.320 0.002 0.000 0.209 174 K C 1.654 178.283 176.600 0.049 0.000 1.047 174 K CA 1.622 57.936 56.287 0.045 0.000 0.927 174 K CB 0.052 32.570 32.500 0.029 0.000 0.716 174 K HN 0.487 nan 8.250 nan 0.000 0.454 175 Q N -0.215 119.602 119.800 0.029 0.000 2.224 175 Q HA -0.110 4.231 4.340 0.002 0.000 0.203 175 Q C 1.306 177.313 176.000 0.011 0.000 0.970 175 Q CA 0.995 56.811 55.803 0.022 0.000 0.865 175 Q CB -0.255 28.491 28.738 0.014 0.000 0.922 175 Q HN 0.379 nan 8.270 nan 0.000 0.445 176 N N 0.411 119.111 118.700 0.001 0.000 2.446 176 N HA 0.020 4.762 4.740 0.002 0.000 0.179 176 N C 0.035 175.516 175.510 -0.049 0.000 1.054 176 N CA 0.159 53.195 53.050 -0.023 0.000 0.905 176 N CB 0.448 38.919 38.487 -0.027 0.000 0.973 176 N HN -0.013 nan 8.380 nan 0.000 0.448 177 V N 2.050 121.944 119.914 -0.034 0.000 2.408 177 V HA 0.110 4.231 4.120 0.002 0.000 0.267 177 V C 0.264 176.310 176.094 -0.080 0.000 1.047 177 V CA -0.552 61.700 62.300 -0.079 0.000 0.937 177 V CB 0.548 32.342 31.823 -0.048 0.000 0.999 177 V HN 0.198 nan 8.190 nan 0.000 0.472 178 N N 5.822 124.439 118.700 -0.138 0.000 2.518 178 N HA 0.523 5.264 4.740 0.002 0.000 0.254 178 N C -1.227 174.138 175.510 -0.242 0.000 0.979 178 N CA -0.510 52.459 53.050 -0.135 0.000 0.930 178 N CB 0.939 39.374 38.487 -0.087 0.000 1.152 178 N HN 0.576 nan 8.380 nan 0.000 0.505 179 I N 2.690 123.057 120.570 -0.339 0.000 2.418 179 I HA 0.315 4.486 4.170 0.002 0.000 0.287 179 I C -0.733 175.095 176.117 -0.482 0.000 1.008 179 I CA -0.716 60.269 61.300 -0.525 0.000 1.104 179 I CB 1.680 39.125 38.000 -0.925 0.000 1.264 179 I HN 0.337 nan 8.210 nan 0.000 0.438 180 D N 5.826 125.920 120.400 -0.510 0.000 2.419 180 D HA 0.537 5.178 4.640 0.002 0.000 0.234 180 D C -1.082 174.853 176.300 -0.608 0.000 1.014 180 D CA -0.271 53.482 54.000 -0.412 0.000 0.919 180 D CB 2.740 43.439 40.800 -0.168 0.000 1.366 180 D HN 0.076 nan 8.370 nan 0.000 0.490 181 F N -0.100 119.852 119.950 0.004 0.000 2.561 181 F HA 0.621 5.149 4.527 0.002 0.000 0.321 181 F C 0.910 176.716 175.800 0.009 0.000 1.065 181 F CA -0.575 57.431 58.000 0.009 0.000 0.934 181 F CB 2.376 41.389 39.000 0.021 0.000 1.215 181 F HN 0.302 nan 8.300 nan 0.000 0.471 182 G N 0.096 109.018 108.800 0.203 0.000 2.733 182 G HA2 0.306 4.267 3.960 0.002 0.000 0.288 182 G HA3 0.306 4.267 3.960 0.002 0.000 0.288 182 G C -0.003 174.956 174.900 0.099 0.000 1.373 182 G CA -0.539 44.627 45.100 0.111 0.000 0.895 182 G HN 0.670 nan 8.290 nan 0.000 0.479 183 E N -1.010 119.223 120.200 0.055 0.000 2.160 183 E HA -0.162 4.189 4.350 0.002 0.000 0.195 183 E C 1.312 177.931 176.600 0.031 0.000 0.991 183 E CA 1.362 57.784 56.400 0.037 0.000 0.810 183 E CB 0.139 29.846 29.700 0.012 0.000 0.742 183 E HN 0.479 nan 8.360 nan 0.000 0.466 184 Q N 0.148 119.961 119.800 0.021 0.000 2.023 184 Q HA 0.243 4.584 4.340 0.002 0.000 0.221 184 Q C -0.635 175.373 176.000 0.012 0.000 0.806 184 Q CA -0.217 55.584 55.803 -0.005 0.000 1.052 184 Q CB 0.684 29.377 28.738 -0.074 0.000 1.229 184 Q HN 0.261 nan 8.270 nan 0.000 0.440 185 I N -2.371 118.227 120.570 0.048 0.000 2.892 185 I HA 0.720 4.891 4.170 0.002 0.000 0.306 185 I C -1.465 174.697 176.117 0.075 0.000 1.078 185 I CA -1.541 59.783 61.300 0.040 0.000 1.032 185 I CB 1.907 39.912 38.000 0.009 0.000 1.229 185 I HN -0.035 nan 8.210 nan 0.000 0.435 186 L N 2.901 124.145 121.223 0.036 0.000 2.381 186 L HA 0.746 5.087 4.340 0.002 0.000 0.268 186 L C -0.849 175.961 176.870 -0.099 0.000 0.997 186 L CA -0.020 54.813 54.840 -0.012 0.000 0.818 186 L CB 2.150 44.233 42.059 0.039 0.000 1.310 186 L HN 0.808 nan 8.230 nan 0.000 0.416 187 S N 3.799 119.378 115.700 -0.202 0.000 2.779 187 S HA 0.766 5.237 4.470 0.002 0.000 0.293 187 S C -1.511 172.944 174.600 -0.242 0.000 1.150 187 S CA -0.484 57.610 58.200 -0.177 0.000 1.057 187 S CB 1.065 64.183 63.200 -0.136 0.000 1.021 187 S HN 0.530 nan 8.310 nan 0.000 0.485 188 V N 5.284 125.087 119.914 -0.184 0.000 2.409 188 V HA 0.586 4.707 4.120 0.002 0.000 0.291 188 V C -0.574 175.442 176.094 -0.130 0.000 1.020 188 V CA -0.629 61.556 62.300 -0.191 0.000 0.848 188 V CB 1.618 33.365 31.823 -0.127 0.000 0.990 188 V HN 0.744 nan 8.190 nan 0.000 0.430 189 V N 6.570 126.389 119.914 -0.159 0.000 2.380 189 V HA 0.388 4.510 4.120 0.002 0.000 0.272 189 V C -0.018 175.965 176.094 -0.185 0.000 1.011 189 V CA -0.378 61.809 62.300 -0.188 0.000 0.826 189 V CB 1.362 33.091 31.823 -0.157 0.000 1.040 189 V HN 0.819 nan 8.190 nan 0.000 0.441 190 I N 0.598 121.071 120.570 -0.161 0.000 2.474 190 I HA 0.593 4.764 4.170 0.002 0.000 0.287 190 I C 0.039 176.047 176.117 -0.181 0.000 1.048 190 I CA -0.071 61.112 61.300 -0.194 0.000 1.383 190 I CB 1.388 39.194 38.000 -0.322 0.000 1.412 190 I HN 0.667 nan 8.210 nan 0.000 0.531 191 E N 5.679 125.803 120.200 -0.126 0.000 2.167 191 E HA 0.386 4.737 4.350 0.002 0.000 0.284 191 E C -1.286 175.289 176.600 -0.041 0.000 1.016 191 E CA -0.659 55.687 56.400 -0.089 0.000 0.817 191 E CB 1.480 31.144 29.700 -0.059 0.000 1.080 191 E HN 0.634 nan 8.360 nan 0.000 0.397 192 V N 7.473 127.378 119.914 -0.014 0.000 2.407 192 V HA 0.164 4.286 4.120 0.002 0.000 0.278 192 V C -1.614 174.500 176.094 0.034 0.000 1.037 192 V CA -1.381 60.948 62.300 0.048 0.000 0.900 192 V CB 1.269 33.155 31.823 0.105 0.000 0.983 192 V HN 0.796 nan 8.190 nan 0.000 0.459 193 P HA -0.062 nan 4.420 nan 0.000 0.214 193 P C 1.633 178.949 177.300 0.027 0.000 1.162 193 P CA 1.459 64.575 63.100 0.026 0.000 0.879 193 P CB 0.156 31.872 31.700 0.027 0.000 0.786 194 G N 0.164 108.983 108.800 0.033 0.000 2.511 194 G HA2 -0.168 3.793 3.960 0.002 0.000 0.216 194 G HA3 -0.168 3.793 3.960 0.002 0.000 0.216 194 G C 0.901 175.821 174.900 0.034 0.000 1.218 194 G CA 0.929 46.048 45.100 0.031 0.000 0.788 194 G HN 0.368 nan 8.290 nan 0.000 0.560 195 E N 0.639 120.865 120.200 0.043 0.000 2.678 195 E HA 0.228 4.579 4.350 0.002 0.000 0.204 195 E C -0.953 175.677 176.600 0.050 0.000 0.743 195 E CA -0.763 55.666 56.400 0.048 0.000 1.082 195 E CB -0.310 29.424 29.700 0.057 0.000 1.721 195 E HN 0.074 nan 8.360 nan 0.000 0.390 196 D N 0.604 121.044 120.400 0.066 0.000 2.400 196 D HA 0.322 4.964 4.640 0.002 0.000 0.238 196 D C 0.024 176.333 176.300 0.015 0.000 1.157 196 D CA 0.228 54.273 54.000 0.074 0.000 0.889 196 D CB 0.479 41.364 40.800 0.141 0.000 1.199 196 D HN 0.585 nan 8.370 nan 0.000 0.436 197 A N 1.271 124.028 122.820 -0.106 0.000 2.429 197 A HA 0.124 4.446 4.320 0.002 0.000 0.242 197 A C -0.454 176.869 177.584 -0.436 0.000 1.088 197 A CA -0.109 51.728 52.037 -0.332 0.000 0.784 197 A CB -0.073 18.584 19.000 -0.572 0.000 1.038 197 A HN 0.579 nan 8.150 nan 0.000 0.501 198 Y N 0.365 120.382 120.300 -0.472 0.000 2.313 198 Y HA 0.539 5.090 4.550 0.002 0.000 0.332 198 Y C -1.274 174.321 175.900 -0.510 0.000 1.071 198 Y CA -0.204 57.693 58.100 -0.337 0.000 1.169 198 Y CB 0.579 38.860 38.460 -0.299 0.000 1.192 198 Y HN 0.503 nan 8.280 nan 0.000 0.487 199 Y N 6.659 126.551 120.300 -0.680 0.000 2.376 199 Y HA 0.494 5.045 4.550 0.002 0.000 0.340 199 Y C -1.121 174.294 175.900 -0.809 0.000 0.965 199 Y CA -1.140 56.637 58.100 -0.540 0.000 1.078 199 Y CB 1.708 39.990 38.460 -0.296 0.000 1.193 199 Y HN 0.593 nan 8.280 nan 0.000 0.452 200 L N 4.308 125.302 121.223 -0.381 0.000 2.401 200 L HA 0.485 4.826 4.340 0.002 0.000 0.263 200 L C -1.083 175.695 176.870 -0.153 0.000 1.004 200 L CA -0.394 54.281 54.840 -0.275 0.000 0.881 200 L CB 1.100 43.070 42.059 -0.149 0.000 1.219 200 L HN 0.715 nan 8.230 nan 0.000 0.441 201 Q N 5.838 125.568 119.800 -0.117 0.000 2.928 201 Q HA 0.380 4.721 4.340 0.002 0.000 0.353 201 Q C -2.320 173.641 176.000 -0.065 0.000 0.870 201 Q CA -1.512 54.241 55.803 -0.083 0.000 0.963 201 Q CB 1.000 29.697 28.738 -0.068 0.000 1.419 201 Q HN 0.516 nan 8.270 nan 0.000 0.396 202 P HA 0.121 nan 4.420 nan 0.000 0.274 202 P C -0.637 176.659 177.300 -0.006 0.000 1.237 202 P CA -0.344 62.741 63.100 -0.024 0.000 0.793 202 P CB 1.021 32.713 31.700 -0.013 0.000 0.977 203 R N 1.479 121.983 120.500 0.007 0.000 2.202 203 R HA 0.388 4.730 4.340 0.002 0.000 0.334 203 R C 0.227 176.536 176.300 0.016 0.000 1.036 203 R CA -0.694 55.412 56.100 0.011 0.000 0.878 203 R CB 0.210 30.526 30.300 0.025 0.000 1.067 203 R HN 0.449 nan 8.270 nan 0.000 0.457 204 L N 3.186 124.408 121.223 -0.002 0.000 2.467 204 L HA 0.033 4.374 4.340 0.002 0.000 0.270 204 L C 1.755 178.527 176.870 -0.164 0.000 1.205 204 L CA 0.129 54.960 54.840 -0.015 0.000 0.828 204 L CB 0.270 42.373 42.059 0.073 0.000 1.101 204 L HN 0.667 nan 8.230 nan 0.000 0.479 205 F N 1.029 120.661 119.950 -0.530 0.000 2.000 205 F HA -0.143 4.386 4.527 0.002 0.000 0.296 205 F C 1.527 176.722 175.800 -1.009 0.000 1.159 205 F CA 1.023 58.599 58.000 -0.707 0.000 1.183 205 F CB 0.075 38.586 39.000 -0.815 0.000 0.959 205 F HN 0.572 nan 8.300 nan 0.000 0.490 206 G N 0.083 107.802 108.800 -1.801 0.000 2.537 206 G HA2 0.332 4.293 3.960 0.002 0.000 0.297 206 G HA3 0.332 4.293 3.960 0.002 0.000 0.297 206 G C -1.245 173.393 174.900 -0.436 0.000 1.310 206 G CA -0.732 43.677 45.100 -1.151 0.000 1.027 206 G HN 0.140 nan 8.290 nan 0.000 0.505 207 K N -0.632 119.684 120.400 -0.140 0.000 2.087 207 K HA 0.573 4.894 4.320 0.002 0.000 0.255 207 K C -0.117 176.570 176.600 0.145 0.000 0.988 207 K CA -0.325 55.959 56.287 -0.005 0.000 0.915 207 K CB 1.851 34.330 32.500 -0.035 0.000 1.043 207 K HN 0.563 nan 8.250 nan 0.000 0.457 208 I N -2.409 118.230 120.570 0.114 0.000 3.264 208 I HA 0.463 4.634 4.170 0.002 0.000 0.315 208 I C -0.813 175.324 176.117 0.032 0.000 1.154 208 I CA -1.271 60.091 61.300 0.103 0.000 0.962 208 I CB 1.763 39.842 38.000 0.132 0.000 1.265 208 I HN 0.316 nan 8.210 nan 0.000 0.463 209 I N 2.594 123.156 120.570 -0.013 0.000 2.347 209 I HA 0.293 4.464 4.170 0.002 0.000 0.283 209 I C -1.972 174.096 176.117 -0.082 0.000 1.058 209 I CA -1.824 59.455 61.300 -0.036 0.000 1.202 209 I CB 0.542 38.516 38.000 -0.044 0.000 1.386 209 I HN 0.404 nan 8.210 nan 0.000 0.475 210 P HA -0.147 nan 4.420 nan 0.000 0.218 210 P C 0.907 178.137 177.300 -0.116 0.000 1.148 210 P CA 1.357 64.417 63.100 -0.066 0.000 0.822 210 P CB 0.249 31.991 31.700 0.070 0.000 0.784 211 D N -0.635 119.728 120.400 -0.062 0.000 2.224 211 D HA -0.104 4.537 4.640 0.002 0.000 0.205 211 D C 1.428 177.674 176.300 -0.091 0.000 0.965 211 D CA 0.888 54.859 54.000 -0.049 0.000 0.852 211 D CB -0.508 40.278 40.800 -0.023 0.000 0.947 211 D HN 0.209 nan 8.370 nan 0.000 0.494 212 K N 0.184 120.511 120.400 -0.121 0.000 2.400 212 K HA 0.083 4.405 4.320 0.002 0.000 0.194 212 K C 0.464 176.944 176.600 -0.201 0.000 1.033 212 K CA -0.093 56.118 56.287 -0.127 0.000 1.021 212 K CB 0.065 32.506 32.500 -0.099 0.000 0.808 212 K HN 0.173 nan 8.250 nan 0.000 0.505 213 C N 2.775 121.861 119.300 -0.358 0.000 2.593 213 C HA 0.255 4.716 4.460 0.002 0.000 0.409 213 C C 0.688 175.441 174.990 -0.396 0.000 1.304 213 C CA -0.528 58.132 59.018 -0.597 0.000 2.007 213 C CB 0.001 26.850 27.740 -1.484 0.000 2.614 213 C HN 0.210 nan 8.230 nan 0.000 0.585 214 K N 1.779 122.065 120.400 -0.189 0.000 2.395 214 K HA 0.673 4.994 4.320 0.002 0.000 0.245 214 K C -0.861 175.867 176.600 0.214 0.000 1.017 214 K CA -0.419 55.869 56.287 0.002 0.000 0.852 214 K CB 2.020 34.496 32.500 -0.039 0.000 1.311 214 K HN 0.848 nan 8.250 nan 0.000 0.452 215 Y N -2.234 118.122 120.300 0.092 0.000 2.705 215 Y HA 0.636 5.187 4.550 0.002 0.000 0.332 215 Y C -1.464 174.460 175.900 0.039 0.000 1.221 215 Y CA -1.002 57.148 58.100 0.084 0.000 1.059 215 Y CB 1.851 40.391 38.460 0.134 0.000 1.298 215 Y HN 0.591 nan 8.280 nan 0.000 0.459 216 E N 1.567 121.858 120.200 0.152 0.000 2.307 216 E HA 0.531 4.882 4.350 0.002 0.000 0.280 216 E C -2.180 174.489 176.600 0.114 0.000 0.900 216 E CA -0.776 55.629 56.400 0.008 0.000 0.790 216 E CB 2.529 32.227 29.700 -0.002 0.000 1.261 216 E HN 0.689 nan 8.360 nan 0.000 0.405 217 V N 6.217 126.180 119.914 0.082 0.000 2.465 217 V HA 0.275 4.396 4.120 0.002 0.000 0.279 217 V C 0.736 176.856 176.094 0.043 0.000 1.045 217 V CA -0.099 62.254 62.300 0.090 0.000 0.938 217 V CB 1.365 33.248 31.823 0.100 0.000 0.986 217 V HN 0.795 nan 8.190 nan 0.000 0.467 218 L N 3.564 124.811 121.223 0.039 0.000 3.174 218 L HA 0.163 4.504 4.340 0.002 0.000 0.283 218 L C 1.327 178.219 176.870 0.037 0.000 1.187 218 L CA 0.890 55.750 54.840 0.033 0.000 1.018 218 L CB 0.857 42.936 42.059 0.033 0.000 1.433 218 L HN 0.994 nan 8.230 nan 0.000 0.593 219 S N -1.322 114.403 115.700 0.041 0.000 1.565 219 S HA -0.235 4.236 4.470 0.002 0.000 0.246 219 S C 1.068 175.704 174.600 0.060 0.000 0.839 219 S CA 1.251 59.478 58.200 0.045 0.000 1.251 219 S CB -1.564 61.659 63.200 0.038 0.000 1.483 219 S HN 0.306 nan 8.310 nan 0.000 0.514 220 T N 0.674 115.271 114.554 0.071 0.000 2.999 220 T HA 0.540 4.892 4.350 0.002 0.000 0.247 220 T C 0.299 175.078 174.700 0.133 0.000 1.012 220 T CA 0.747 62.911 62.100 0.107 0.000 1.048 220 T CB 0.189 69.129 68.868 0.120 0.000 1.020 220 T HN 1.085 nan 8.240 nan 0.000 0.478 221 K N 0.515 120.955 120.400 0.066 0.000 2.578 221 K HA 0.684 5.005 4.320 0.002 0.000 0.287 221 K C -2.025 174.553 176.600 -0.036 0.000 1.010 221 K CA -0.892 55.381 56.287 -0.024 0.000 0.889 221 K CB 1.033 33.444 32.500 -0.148 0.000 1.514 221 K HN 0.017 nan 8.250 nan 0.000 0.424 222 I N 1.223 121.742 120.570 -0.084 0.000 2.382 222 I HA 0.283 4.454 4.170 0.002 0.000 0.286 222 I C -0.610 175.482 176.117 -0.041 0.000 1.002 222 I CA -0.607 60.677 61.300 -0.026 0.000 1.135 222 I CB 1.755 39.726 38.000 -0.048 0.000 1.288 222 I HN 0.509 nan 8.210 nan 0.000 0.448 223 E N 6.737 126.949 120.200 0.019 0.000 2.216 223 E HA 0.561 4.912 4.350 0.002 0.000 0.279 223 E C -0.903 175.749 176.600 0.086 0.000 0.997 223 E CA -0.573 55.837 56.400 0.016 0.000 0.817 223 E CB 2.140 31.856 29.700 0.026 0.000 1.096 223 E HN 0.457 nan 8.360 nan 0.000 0.393 224 I N 2.937 123.539 120.570 0.052 0.000 2.439 224 I HA 0.219 4.391 4.170 0.002 0.000 0.283 224 I C -0.707 175.432 176.117 0.037 0.000 1.023 224 I CA -0.735 60.640 61.300 0.125 0.000 1.100 224 I CB 1.425 39.495 38.000 0.118 0.000 1.238 224 I HN 0.444 nan 8.210 nan 0.000 0.445 225 C N 7.395 126.711 119.300 0.026 0.000 2.227 225 C HA 0.415 4.877 4.460 0.002 0.000 0.333 225 C C 0.521 175.447 174.990 -0.107 0.000 1.145 225 C CA -0.529 58.450 59.018 -0.066 0.000 1.643 225 C CB -0.814 26.892 27.740 -0.057 0.000 2.185 225 C HN 0.545 nan 8.230 nan 0.000 0.497 226 L N 3.929 125.074 121.223 -0.129 0.000 2.290 226 L HA 0.438 4.779 4.340 0.002 0.000 0.284 226 L C 0.751 177.510 176.870 -0.184 0.000 1.078 226 L CA -0.014 54.733 54.840 -0.155 0.000 0.815 226 L CB 0.681 42.679 42.059 -0.102 0.000 1.162 226 L HN 0.692 nan 8.230 nan 0.000 0.435 227 A N 4.702 127.422 122.820 -0.166 0.000 2.310 227 A HA 0.314 4.635 4.320 0.002 0.000 0.300 227 A C 0.058 177.598 177.584 -0.073 0.000 1.269 227 A CA -0.554 51.408 52.037 -0.125 0.000 0.909 227 A CB -0.076 18.855 19.000 -0.115 0.000 1.144 227 A HN 0.709 nan 8.150 nan 0.000 0.540 228 K N 1.686 122.037 120.400 -0.082 0.000 2.485 228 K HA 0.198 4.519 4.320 0.002 0.000 0.277 228 K C 1.273 177.899 176.600 0.043 0.000 0.990 228 K CA 0.467 56.766 56.287 0.020 0.000 0.994 228 K CB 0.757 33.251 32.500 -0.011 0.000 0.906 228 K HN 0.744 nan 8.250 nan 0.000 0.488 229 A N 3.631 126.504 122.820 0.088 0.000 1.930 229 A HA -0.048 4.274 4.320 0.002 0.000 0.215 229 A C 0.141 177.745 177.584 0.033 0.000 1.176 229 A CA 1.111 53.173 52.037 0.043 0.000 0.632 229 A CB 0.143 19.165 19.000 0.037 0.000 0.819 229 A HN 0.713 nan 8.150 nan 0.000 0.445 230 D N -0.297 120.136 120.400 0.055 0.000 2.481 230 D HA 0.418 5.059 4.640 0.002 0.000 0.244 230 D C -0.364 175.967 176.300 0.052 0.000 1.057 230 D CA -0.372 53.650 54.000 0.035 0.000 0.848 230 D CB 1.460 42.268 40.800 0.013 0.000 1.388 230 D HN 0.375 nan 8.370 nan 0.000 0.475 231 I N -0.209 120.379 120.570 0.030 0.000 2.349 231 I HA 0.357 4.529 4.170 0.002 0.000 0.302 231 I C -0.425 175.716 176.117 0.039 0.000 1.180 231 I CA -0.260 61.057 61.300 0.029 0.000 1.405 231 I CB -0.478 37.530 38.000 0.014 0.000 1.474 231 I HN 0.125 nan 8.210 nan 0.000 0.632 232 I N 3.524 124.137 120.570 0.072 0.000 2.644 232 I HA 0.370 4.541 4.170 0.002 0.000 0.291 232 I C -0.271 175.939 176.117 0.155 0.000 1.180 232 I CA -0.028 61.316 61.300 0.073 0.000 1.040 232 I CB 2.402 40.411 38.000 0.017 0.000 1.255 232 I HN 0.272 nan 8.210 nan 0.000 0.422 233 T N 7.492 122.126 114.554 0.132 0.000 2.799 233 T HA 0.195 4.546 4.350 0.002 0.000 0.296 233 T C -0.749 174.135 174.700 0.307 0.000 0.947 233 T CA 0.434 62.651 62.100 0.196 0.000 1.141 233 T CB -0.199 68.759 68.868 0.150 0.000 0.891 233 T HN 0.405 nan 8.240 nan 0.000 0.533 234 W N 2.026 123.340 121.300 0.024 0.000 2.202 234 W HA 0.483 5.144 4.660 0.002 0.000 0.332 234 W C 0.864 177.646 176.519 0.438 0.000 1.263 234 W CA -1.362 56.063 57.345 0.133 0.000 1.223 234 W CB 0.055 29.628 29.460 0.188 0.000 1.128 234 W HN 0.673 nan 8.180 nan 0.000 0.573 235 A N 1.409 124.833 122.820 1.007 0.000 2.390 235 A HA 0.468 4.790 4.320 0.002 0.000 0.232 235 A C -0.033 177.761 177.584 0.351 0.000 1.233 235 A CA 0.540 52.899 52.037 0.538 0.000 0.907 235 A CB -0.320 18.924 19.000 0.408 0.000 0.967 235 A HN 0.482 nan 8.150 nan 0.000 0.512 236 S N -2.491 113.435 115.700 0.378 0.000 2.611 236 S HA 0.376 4.848 4.470 0.002 0.000 0.270 236 S C 0.032 174.654 174.600 0.037 0.000 1.131 236 S CA -0.183 58.139 58.200 0.202 0.000 0.826 236 S CB 0.394 63.574 63.200 -0.034 0.000 1.095 236 S HN 0.490 nan 8.310 nan 0.000 0.461 237 L N 1.395 122.492 121.223 -0.210 0.000 2.044 237 L HA 0.200 4.541 4.340 0.002 0.000 0.205 237 L C 1.074 177.972 176.870 0.048 0.000 1.075 237 L CA 1.799 56.495 54.840 -0.239 0.000 0.747 237 L CB -0.836 41.102 42.059 -0.202 0.000 0.903 237 L HN 0.857 nan 8.230 nan 0.000 0.435 238 E N -1.236 118.972 120.200 0.013 0.000 2.849 238 E HA 0.236 4.588 4.350 0.002 0.000 0.257 238 E C -0.863 175.696 176.600 -0.068 0.000 1.306 238 E CA -0.561 55.841 56.400 0.004 0.000 1.058 238 E CB 0.366 30.075 29.700 0.015 0.000 1.249 238 E HN 0.409 nan 8.360 nan 0.000 0.638 239 H N -1.619 117.351 119.070 -0.167 0.000 2.947 239 H HA 0.454 5.011 4.556 0.002 0.000 0.354 239 H C -0.236 174.998 175.328 -0.156 0.000 1.085 239 H CA 0.541 56.448 56.048 -0.236 0.000 1.253 239 H CB 1.378 31.050 29.762 -0.149 0.000 1.757 239 H HN 0.840 nan 8.280 nan 0.000 0.523 240 G N 0.000 108.268 108.800 -0.887 0.000 5.446 240 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 240 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 240 G CA 0.000 44.578 45.100 -0.871 0.000 0.502 240 G HN 0.000 nan 8.290 nan 0.000 0.925