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 1js2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFMSAPANA VAADDATAIA LKYNQDATKS ERVAAARPGL PPEEQHCANC DATA SEQUENCE QFMQADAAGA TDEWKGCQLF PGKLINVNGW SASWTLKAG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.102 0.000 1.302 2 E N 1.535 121.671 120.200 -0.108 0.000 2.283 2 E HA 0.514 4.869 4.350 0.009 0.000 0.267 2 E C -1.118 175.414 176.600 -0.113 0.000 1.045 2 E CA -0.524 55.821 56.400 -0.092 0.000 0.884 2 E CB 0.816 30.528 29.700 0.021 0.000 1.106 2 E HN 0.588 nan 8.360 nan 0.000 0.408 3 F N 0.777 120.751 119.950 0.039 0.000 2.602 3 F HA -0.005 4.527 4.527 0.008 0.000 0.367 3 F C 1.219 177.061 175.800 0.070 0.000 1.126 3 F CA 0.307 58.337 58.000 0.051 0.000 1.321 3 F CB 0.332 39.360 39.000 0.046 0.000 1.094 3 F HN 0.128 nan 8.300 nan 0.000 0.594 4 M N 3.281 123.038 119.600 0.262 0.000 2.094 4 M HA 0.137 4.623 4.480 0.009 0.000 0.348 4 M C -0.235 176.239 176.300 0.290 0.000 1.267 4 M CA -0.131 55.317 55.300 0.248 0.000 1.125 4 M CB 0.516 33.256 32.600 0.234 0.000 1.527 4 M HN 0.519 nan 8.290 nan 0.000 0.447 5 S N 2.812 118.635 115.700 0.205 0.000 2.558 5 S HA 0.307 4.782 4.470 0.009 0.000 0.288 5 S C 0.291 174.914 174.600 0.038 0.000 1.318 5 S CA -0.506 57.760 58.200 0.111 0.000 1.056 5 S CB 0.462 63.688 63.200 0.044 0.000 0.853 5 S HN 0.691 nan 8.310 nan 0.000 0.505 6 A N 4.868 127.643 122.820 -0.075 0.000 2.269 6 A HA 0.535 4.860 4.320 0.009 0.000 0.302 6 A C -1.807 175.481 177.584 -0.494 0.000 1.266 6 A CA -1.622 50.188 52.037 -0.379 0.000 0.894 6 A CB -0.270 18.628 19.000 -0.170 0.000 1.147 6 A HN 0.617 nan 8.150 nan 0.000 0.537 7 P HA 0.125 nan 4.420 nan 0.000 0.266 7 P C 0.745 177.832 177.300 -0.354 0.000 1.195 7 P CA 0.304 63.116 63.100 -0.480 0.000 0.768 7 P CB 1.069 32.460 31.700 -0.514 0.000 0.838 8 A N 3.238 125.930 122.820 -0.214 0.000 2.067 8 A HA -0.138 4.187 4.320 0.009 0.000 0.219 8 A C 1.381 178.881 177.584 -0.140 0.000 1.158 8 A CA 1.124 53.070 52.037 -0.151 0.000 0.661 8 A CB -0.771 18.169 19.000 -0.101 0.000 0.801 8 A HN 0.738 nan 8.150 nan 0.000 0.452 9 N N -0.095 118.513 118.700 -0.153 0.000 2.273 9 N HA 0.338 5.083 4.740 0.009 0.000 0.231 9 N C 0.157 175.579 175.510 -0.146 0.000 1.134 9 N CA 0.481 53.460 53.050 -0.118 0.000 0.856 9 N CB -0.187 38.252 38.487 -0.080 0.000 1.068 9 N HN 0.255 nan 8.380 nan 0.000 0.510 10 A N 0.589 123.274 122.820 -0.226 0.000 2.407 10 A HA 0.394 4.719 4.320 0.009 0.000 0.248 10 A C 0.413 177.914 177.584 -0.137 0.000 1.082 10 A CA -0.480 51.425 52.037 -0.220 0.000 0.785 10 A CB 0.507 19.202 19.000 -0.509 0.000 1.020 10 A HN 0.108 nan 8.150 nan 0.000 0.489 11 V N 1.664 121.474 119.914 -0.173 0.000 2.599 11 V HA 0.336 4.461 4.120 0.009 0.000 0.300 11 V C 0.961 177.043 176.094 -0.020 0.000 1.034 11 V CA 0.693 62.832 62.300 -0.268 0.000 1.115 11 V CB 0.099 31.419 31.823 -0.839 0.000 0.934 11 V HN 1.095 nan 8.190 nan 0.000 0.485 12 A N 4.245 127.066 122.820 0.003 0.000 2.299 12 A HA 0.810 5.135 4.320 0.009 0.000 0.332 12 A C 1.213 178.863 177.584 0.110 0.000 1.131 12 A CA -0.038 52.042 52.037 0.072 0.000 0.844 12 A CB 1.320 20.338 19.000 0.029 0.000 1.251 12 A HN 1.132 nan 8.150 nan 0.000 0.486 13 A N 0.360 123.246 122.820 0.111 0.000 2.019 13 A HA -0.087 4.238 4.320 0.009 0.000 0.219 13 A C 1.182 178.818 177.584 0.086 0.000 1.164 13 A CA 1.835 53.936 52.037 0.106 0.000 0.644 13 A CB -0.438 18.609 19.000 0.078 0.000 0.805 13 A HN 0.844 nan 8.150 nan 0.000 0.449 14 D N -0.411 120.028 120.400 0.065 0.000 2.434 14 D HA 0.069 4.714 4.640 0.009 0.000 0.232 14 D C -1.072 175.258 176.300 0.051 0.000 1.166 14 D CA -0.221 53.811 54.000 0.052 0.000 0.830 14 D CB -0.138 40.684 40.800 0.036 0.000 0.960 14 D HN 0.133 nan 8.370 nan 0.000 0.497 15 D N 0.446 120.885 120.400 0.065 0.000 2.217 15 D HA 0.362 5.007 4.640 0.009 0.000 0.243 15 D C 1.016 177.369 176.300 0.089 0.000 1.054 15 D CA -0.586 53.453 54.000 0.065 0.000 0.838 15 D CB 2.029 42.861 40.800 0.054 0.000 1.162 15 D HN 0.041 nan 8.370 nan 0.000 0.472 16 A N 1.943 124.809 122.820 0.076 0.000 1.972 16 A HA -0.180 4.146 4.320 0.009 0.000 0.219 16 A C 2.001 179.650 177.584 0.108 0.000 1.169 16 A CA 2.232 54.315 52.037 0.078 0.000 0.635 16 A CB -0.803 18.229 19.000 0.054 0.000 0.810 16 A HN 0.669 nan 8.150 nan 0.000 0.446 17 T N -1.681 112.957 114.554 0.140 0.000 2.708 17 T HA -0.011 4.344 4.350 0.009 0.000 0.266 17 T C 2.008 176.902 174.700 0.323 0.000 1.037 17 T CA 1.707 63.933 62.100 0.209 0.000 1.146 17 T CB -0.776 68.278 68.868 0.312 0.000 0.865 17 T HN 0.608 nan 8.240 nan 0.000 0.435 18 A N 1.804 124.814 122.820 0.318 0.000 1.908 18 A HA 0.027 4.352 4.320 0.009 0.000 0.218 18 A C 2.434 180.190 177.584 0.287 0.000 1.181 18 A CA 1.445 53.685 52.037 0.340 0.000 0.627 18 A CB -0.763 18.393 19.000 0.261 0.000 0.818 18 A HN 0.486 nan 8.150 nan 0.000 0.445 19 I N -0.150 120.538 120.570 0.195 0.000 2.202 19 I HA -0.217 3.958 4.170 0.009 0.000 0.242 19 I C 2.966 179.167 176.117 0.140 0.000 1.091 19 I CA 1.392 62.782 61.300 0.150 0.000 1.368 19 I CB -1.640 36.424 38.000 0.107 0.000 1.058 19 I HN 0.368 nan 8.210 nan 0.000 0.410 20 A N 0.772 123.666 122.820 0.123 0.000 1.883 20 A HA -0.140 4.186 4.320 0.009 0.000 0.217 20 A C 2.162 179.800 177.584 0.090 0.000 1.186 20 A CA 1.375 53.462 52.037 0.085 0.000 0.624 20 A CB -0.828 18.201 19.000 0.049 0.000 0.822 20 A HN 0.449 nan 8.150 nan 0.000 0.444 21 L N -1.431 119.871 121.223 0.130 0.000 2.629 21 L HA 0.116 4.461 4.340 0.009 0.000 0.230 21 L C -0.028 176.961 176.870 0.199 0.000 1.151 21 L CA -0.042 54.869 54.840 0.118 0.000 0.924 21 L CB -0.197 41.894 42.059 0.053 0.000 1.137 21 L HN 0.331 nan 8.230 nan 0.000 0.457 22 K N -0.146 120.394 120.400 0.234 0.000 3.156 22 K HA -0.271 4.054 4.320 0.009 0.000 0.266 22 K C -0.238 176.585 176.600 0.371 0.000 0.966 22 K CA 0.501 56.956 56.287 0.280 0.000 0.719 22 K CB -1.811 30.864 32.500 0.292 0.000 1.333 22 K HN 0.296 nan 8.250 nan 0.000 0.468 23 Y N 1.500 121.947 120.300 0.245 0.000 2.304 23 Y HA 0.382 4.936 4.550 0.007 0.000 0.328 23 Y C 0.000 176.023 175.900 0.205 0.000 1.123 23 Y CA -0.909 57.336 58.100 0.242 0.000 1.218 23 Y CB 0.919 39.495 38.460 0.192 0.000 1.207 23 Y HN 0.202 nan 8.280 nan 0.000 0.495 24 N N 5.080 123.422 118.700 -0.595 0.000 2.371 24 N HA 0.076 4.821 4.740 0.009 0.000 0.291 24 N C 0.076 175.056 175.510 -0.883 0.000 1.053 24 N CA -0.426 52.296 53.050 -0.547 0.000 0.870 24 N CB 2.054 40.454 38.487 -0.145 0.000 1.503 24 N HN 1.026 nan 8.380 nan 0.000 0.485 25 Q N 1.181 120.591 119.800 -0.651 0.000 2.297 25 Q HA -0.127 4.218 4.340 0.009 0.000 0.208 25 Q C -0.637 175.278 176.000 -0.142 0.000 0.981 25 Q CA 1.324 56.957 55.803 -0.283 0.000 0.876 25 Q CB 0.241 29.005 28.738 0.043 0.000 0.921 25 Q HN 0.480 nan 8.270 nan 0.000 0.446 26 D N -1.175 119.147 120.400 -0.130 0.000 2.462 26 D HA 0.251 4.896 4.640 0.009 0.000 0.245 26 D C 0.186 176.445 176.300 -0.068 0.000 1.122 26 D CA 0.161 54.120 54.000 -0.069 0.000 0.864 26 D CB 1.356 42.125 40.800 -0.052 0.000 1.098 26 D HN 0.192 nan 8.370 nan 0.000 0.541 27 A N 2.897 125.702 122.820 -0.025 0.000 1.948 27 A HA -0.209 4.116 4.320 0.009 0.000 0.220 27 A C 2.060 179.552 177.584 -0.155 0.000 1.177 27 A CA 2.463 54.475 52.037 -0.041 0.000 0.636 27 A CB -0.972 18.041 19.000 0.021 0.000 0.815 27 A HN 0.679 nan 8.150 nan 0.000 0.449 28 T N -1.827 112.651 114.554 -0.126 0.000 2.822 28 T HA -0.163 4.192 4.350 0.009 0.000 0.270 28 T C 1.473 176.090 174.700 -0.138 0.000 1.064 28 T CA 1.843 63.860 62.100 -0.140 0.000 1.131 28 T CB -0.352 68.455 68.868 -0.101 0.000 0.858 28 T HN 0.596 nan 8.240 nan 0.000 0.483 29 K N 1.625 121.956 120.400 -0.116 0.000 2.374 29 K HA 0.237 4.562 4.320 0.009 0.000 0.196 29 K C 1.223 177.755 176.600 -0.113 0.000 1.023 29 K CA 0.067 56.295 56.287 -0.099 0.000 1.103 29 K CB 0.437 32.898 32.500 -0.066 0.000 0.848 29 K HN 0.554 nan 8.250 nan 0.000 0.528 30 S N 1.151 116.753 115.700 -0.164 0.000 2.661 30 S HA 0.020 4.495 4.470 0.009 0.000 0.265 30 S C 0.829 175.249 174.600 -0.300 0.000 1.225 30 S CA -0.631 57.460 58.200 -0.181 0.000 0.986 30 S CB 0.925 64.011 63.200 -0.190 0.000 1.008 30 S HN 0.340 nan 8.310 nan 0.000 0.565 31 E N -0.435 119.577 120.200 -0.314 0.000 2.394 31 E HA 0.117 4.472 4.350 0.009 0.000 0.191 31 E C 1.581 177.815 176.600 -0.611 0.000 1.044 31 E CA -0.449 55.775 56.400 -0.293 0.000 0.939 31 E CB -0.190 29.486 29.700 -0.039 0.000 1.089 31 E HN 0.724 nan 8.360 nan 0.000 0.456 32 R N 0.157 119.905 120.500 -1.253 0.000 2.103 32 R HA -0.158 4.187 4.340 0.009 0.000 0.242 32 R C 1.636 177.615 176.300 -0.536 0.000 1.142 32 R CA 1.633 56.875 56.100 -1.429 0.000 0.960 32 R CB -1.029 28.212 30.300 -1.765 0.000 0.858 32 R HN 0.136 nan 8.270 nan 0.000 0.439 33 V N 1.716 121.389 119.914 -0.400 0.000 2.343 33 V HA -0.215 3.910 4.120 0.009 0.000 0.247 33 V C 2.757 178.772 176.094 -0.132 0.000 1.051 33 V CA 1.996 64.163 62.300 -0.222 0.000 1.036 33 V CB -0.680 31.033 31.823 -0.184 0.000 0.654 33 V HN 0.604 nan 8.190 nan 0.000 0.451 34 A N -0.279 122.468 122.820 -0.122 0.000 1.969 34 A HA 0.005 4.330 4.320 0.009 0.000 0.218 34 A C 2.364 179.956 177.584 0.014 0.000 1.169 34 A CA 1.742 53.753 52.037 -0.044 0.000 0.635 34 A CB -0.571 18.410 19.000 -0.032 0.000 0.810 34 A HN 0.550 nan 8.150 nan 0.000 0.445 35 A N -0.926 121.920 122.820 0.044 0.000 1.968 35 A HA 0.364 4.689 4.320 0.009 0.000 0.217 35 A C 1.731 179.405 177.584 0.150 0.000 1.169 35 A CA 1.433 53.575 52.037 0.176 0.000 0.638 35 A CB -0.950 18.313 19.000 0.439 0.000 0.812 35 A HN 2.019 nan 8.150 nan 0.000 0.446 36 A N -0.449 122.425 122.820 0.089 0.000 2.640 36 A HA -0.184 4.141 4.320 0.009 0.000 0.300 36 A C 0.380 178.047 177.584 0.138 0.000 1.499 36 A CA 0.767 52.848 52.037 0.074 0.000 0.759 36 A CB -1.695 17.332 19.000 0.045 0.000 1.048 36 A HN 0.496 nan 8.150 nan 0.000 0.450 37 R N -0.795 119.843 120.500 0.230 0.000 2.679 37 R HA 0.314 4.659 4.340 0.009 0.000 0.268 37 R C -2.429 174.026 176.300 0.258 0.000 1.044 37 R CA -1.037 55.242 56.100 0.298 0.000 1.105 37 R CB -0.463 30.137 30.300 0.500 0.000 0.989 37 R HN 0.381 nan 8.270 nan 0.000 0.447 38 P HA 0.289 nan 4.420 nan 0.000 0.281 38 P C 0.568 178.045 177.300 0.295 0.000 1.249 38 P CA -0.025 63.195 63.100 0.200 0.000 0.810 38 P CB 1.085 32.867 31.700 0.138 0.000 1.008 39 G N -0.012 108.930 108.800 0.236 0.000 3.031 39 G HA2 -0.096 3.870 3.960 0.009 0.000 0.198 39 G HA3 -0.096 3.870 3.960 0.009 0.000 0.198 39 G C -0.897 174.158 174.900 0.259 0.000 1.242 39 G CA -0.337 44.932 45.100 0.282 0.000 0.878 39 G HN 0.516 nan 8.290 nan 0.000 0.493 40 L N 2.215 123.581 121.223 0.239 0.000 2.424 40 L HA 0.724 5.069 4.340 0.009 0.000 0.258 40 L C -2.100 174.756 176.870 -0.024 0.000 0.995 40 L CA -2.123 52.775 54.840 0.097 0.000 0.821 40 L CB 2.013 44.129 42.059 0.094 0.000 1.383 40 L HN 0.089 nan 8.230 nan 0.000 0.410 41 P HA 0.105 nan 4.420 nan 0.000 0.267 41 P C -2.237 174.969 177.300 -0.155 0.000 1.200 41 P CA -0.860 62.195 63.100 -0.075 0.000 0.772 41 P CB 0.054 31.714 31.700 -0.067 0.000 0.855 42 P HA -0.189 nan 4.420 nan 0.000 0.216 42 P C 0.802 177.912 177.300 -0.317 0.000 1.154 42 P CA 1.784 64.735 63.100 -0.249 0.000 0.865 42 P CB 0.000 31.575 31.700 -0.209 0.000 0.789 43 E N -0.350 119.702 120.200 -0.247 0.000 2.512 43 E HA -0.041 4.314 4.350 0.009 0.000 0.195 43 E C 1.295 177.743 176.600 -0.253 0.000 1.083 43 E CA 0.212 56.462 56.400 -0.250 0.000 0.873 43 E CB -0.167 29.419 29.700 -0.189 0.000 0.897 43 E HN 0.506 nan 8.360 nan 0.000 0.514 44 E N 0.409 120.452 120.200 -0.261 0.000 2.526 44 E HA 0.045 4.401 4.350 0.009 0.000 0.208 44 E C -0.193 176.235 176.600 -0.288 0.000 0.997 44 E CA -0.059 56.194 56.400 -0.245 0.000 0.961 44 E CB 0.591 30.209 29.700 -0.137 0.000 1.030 44 E HN 0.242 nan 8.360 nan 0.000 0.483 45 Q N 1.018 120.574 119.800 -0.407 0.000 2.279 45 Q HA 0.229 4.574 4.340 0.009 0.000 0.256 45 Q C -0.388 175.576 176.000 -0.060 0.000 0.937 45 Q CA 0.169 55.632 55.803 -0.567 0.000 0.933 45 Q CB 0.778 28.818 28.738 -1.163 0.000 1.189 45 Q HN 0.329 nan 8.270 nan 0.000 0.417 46 H N -2.392 116.745 119.070 0.111 0.000 2.981 46 H HA 0.261 4.822 4.556 0.008 0.000 0.327 46 H C -0.058 175.537 175.328 0.445 0.000 1.342 46 H CA -1.315 54.909 56.048 0.293 0.000 1.123 46 H CB 0.219 30.071 29.762 0.151 0.000 1.851 46 H HN 0.555 nan 8.280 nan 0.000 0.531 47 C N 0.665 120.176 119.300 0.352 0.000 2.398 47 C HA -0.183 4.282 4.460 0.009 0.000 0.279 47 C C 2.987 177.989 174.990 0.019 0.000 1.250 47 C CA 1.626 60.771 59.018 0.212 0.000 1.786 47 C CB -1.657 26.189 27.740 0.177 0.000 2.018 47 C HN 0.849 nan 8.230 nan 0.000 0.494 48 A N 2.068 124.708 122.820 -0.300 0.000 2.024 48 A HA -0.167 4.158 4.320 0.009 0.000 0.220 48 A C 1.470 178.990 177.584 -0.105 0.000 1.164 48 A CA 2.065 53.903 52.037 -0.333 0.000 0.643 48 A CB -0.506 18.106 19.000 -0.647 0.000 0.806 48 A HN 0.810 nan 8.150 nan 0.000 0.451 49 N N -1.708 117.047 118.700 0.093 0.000 2.338 49 N HA 0.176 4.921 4.740 0.009 0.000 0.251 49 N C -0.392 175.217 175.510 0.164 0.000 1.199 49 N CA -0.157 53.024 53.050 0.219 0.000 0.879 49 N CB -0.867 37.844 38.487 0.374 0.000 1.159 49 N HN 0.272 nan 8.380 nan 0.000 0.514 50 C N 0.624 119.935 119.300 0.019 0.000 2.365 50 C HA 0.353 4.818 4.460 0.009 0.000 0.351 50 C C 1.956 176.703 174.990 -0.406 0.000 1.240 50 C CA -0.384 58.402 59.018 -0.388 0.000 2.062 50 C CB 1.120 28.705 27.740 -0.260 0.000 2.387 50 C HN 0.589 nan 8.230 nan 0.000 0.537 51 Q N 2.561 121.947 119.800 -0.690 0.000 2.197 51 Q HA -0.101 4.244 4.340 0.009 0.000 0.207 51 Q C 0.876 176.533 176.000 -0.571 0.000 0.984 51 Q CA 2.357 57.743 55.803 -0.694 0.000 0.869 51 Q CB -0.311 27.825 28.738 -1.003 0.000 0.906 51 Q HN 0.863 nan 8.270 nan 0.000 0.426 52 F N -0.608 119.256 119.950 -0.142 0.000 2.776 52 F HA 0.233 4.764 4.527 0.006 0.000 0.300 52 F C 1.064 176.841 175.800 -0.038 0.000 1.116 52 F CA -0.185 57.764 58.000 -0.085 0.000 1.375 52 F CB -0.426 38.520 39.000 -0.090 0.000 1.109 52 F HN 0.123 nan 8.300 nan 0.000 0.585 53 M N 2.050 121.695 119.600 0.076 0.000 2.238 53 M HA 0.048 4.533 4.480 0.009 0.000 0.350 53 M C -0.310 176.021 176.300 0.053 0.000 1.321 53 M CA 0.592 55.935 55.300 0.072 0.000 1.097 53 M CB 0.448 33.069 32.600 0.034 0.000 1.713 53 M HN 0.266 nan 8.290 nan 0.000 0.455 54 Q N 3.830 123.669 119.800 0.065 0.000 2.413 54 Q HA 0.495 4.841 4.340 0.009 0.000 0.258 54 Q C 0.317 176.344 176.000 0.044 0.000 1.037 54 Q CA -0.284 55.549 55.803 0.050 0.000 0.764 54 Q CB 1.180 29.953 28.738 0.057 0.000 1.217 54 Q HN 0.911 nan 8.270 nan 0.000 0.490 55 A N 3.662 126.501 122.820 0.030 0.000 2.067 55 A HA -0.074 4.252 4.320 0.009 0.000 0.219 55 A C 0.222 177.826 177.584 0.033 0.000 1.158 55 A CA 1.009 53.063 52.037 0.029 0.000 0.661 55 A CB 0.185 19.195 19.000 0.017 0.000 0.801 55 A HN 0.712 nan 8.150 nan 0.000 0.452 56 D N 0.324 120.742 120.400 0.030 0.000 2.772 56 D HA 0.535 5.180 4.640 0.009 0.000 0.273 56 D C -0.274 176.044 176.300 0.031 0.000 1.233 56 D CA 0.360 54.377 54.000 0.028 0.000 0.984 56 D CB 0.503 41.315 40.800 0.020 0.000 1.000 56 D HN 0.337 nan 8.370 nan 0.000 0.514 57 A N 0.248 123.091 122.820 0.039 0.000 2.356 57 A HA 0.771 5.096 4.320 0.009 0.000 0.323 57 A C 0.085 177.690 177.584 0.036 0.000 1.119 57 A CA -0.809 51.250 52.037 0.038 0.000 0.790 57 A CB 1.298 20.327 19.000 0.048 0.000 1.273 57 A HN 0.306 nan 8.150 nan 0.000 0.452 58 A N 0.080 122.916 122.820 0.026 0.000 2.548 58 A HA 0.462 4.787 4.320 0.009 0.000 0.247 58 A C 1.544 179.142 177.584 0.023 0.000 1.067 58 A CA 1.025 53.074 52.037 0.020 0.000 0.757 58 A CB -0.919 18.088 19.000 0.011 0.000 0.996 58 A HN 2.775 nan 8.150 nan 0.000 0.504 59 G N 0.965 109.780 108.800 0.025 0.000 2.176 59 G HA2 0.126 4.091 3.960 0.009 0.000 0.253 59 G HA3 0.126 4.091 3.960 0.009 0.000 0.253 59 G C 0.636 175.573 174.900 0.062 0.000 0.979 59 G CA 0.483 45.599 45.100 0.026 0.000 0.641 59 G HN 2.240 nan 8.290 nan 0.000 0.530 60 A N 0.293 123.158 122.820 0.075 0.000 2.462 60 A HA 0.707 5.033 4.320 0.009 0.000 0.243 60 A C 0.939 178.590 177.584 0.112 0.000 1.076 60 A CA 1.612 53.716 52.037 0.111 0.000 0.773 60 A CB 0.294 19.345 19.000 0.086 0.000 1.010 60 A HN 1.819 nan 8.150 nan 0.000 0.493 61 T N -1.578 113.068 114.554 0.153 0.000 2.693 61 T HA 0.520 4.875 4.350 0.009 0.000 0.278 61 T C 0.238 174.991 174.700 0.087 0.000 0.994 61 T CA 0.125 62.302 62.100 0.128 0.000 1.033 61 T CB 0.919 69.900 68.868 0.189 0.000 1.342 61 T HN 0.532 nan 8.240 nan 0.000 0.538 62 D N -0.946 119.487 120.400 0.054 0.000 2.355 62 D HA 0.053 4.698 4.640 0.009 0.000 0.218 62 D C 1.327 177.606 176.300 -0.036 0.000 1.004 62 D CA 0.424 54.431 54.000 0.012 0.000 0.880 62 D CB 0.025 40.828 40.800 0.005 0.000 0.911 62 D HN 0.625 nan 8.370 nan 0.000 0.528 63 E N -0.794 119.377 120.200 -0.049 0.000 2.244 63 E HA 0.129 4.485 4.350 0.009 0.000 0.196 63 E C -0.546 175.772 176.600 -0.470 0.000 0.939 63 E CA 0.206 56.446 56.400 -0.266 0.000 0.884 63 E CB 0.160 29.689 29.700 -0.285 0.000 0.850 63 E HN 0.274 nan 8.360 nan 0.000 0.481 64 W N 1.450 122.769 121.300 0.030 0.000 2.532 64 W HA 0.529 5.193 4.660 0.008 0.000 0.321 64 W C -0.362 176.169 176.519 0.020 0.000 1.037 64 W CA -0.800 56.561 57.345 0.028 0.000 1.220 64 W CB 1.414 30.889 29.460 0.024 0.000 1.361 64 W HN -0.296 nan 8.180 nan 0.000 0.468 65 K N 1.371 121.900 120.400 0.214 0.000 2.466 65 K HA 0.736 5.061 4.320 0.009 0.000 0.260 65 K C 0.201 176.878 176.600 0.128 0.000 1.011 65 K CA -1.269 55.099 56.287 0.135 0.000 0.871 65 K CB 2.093 34.637 32.500 0.073 0.000 1.404 65 K HN 0.564 nan 8.250 nan 0.000 0.450 66 G N -0.164 108.694 108.800 0.097 0.000 2.580 66 G HA2 0.396 4.362 3.960 0.009 0.000 0.278 66 G HA3 0.396 4.362 3.960 0.009 0.000 0.278 66 G C -0.973 173.991 174.900 0.106 0.000 1.212 66 G CA -0.306 44.848 45.100 0.091 0.000 0.939 66 G HN 0.554 nan 8.290 nan 0.000 0.513 67 C N -0.087 119.288 119.300 0.125 0.000 2.551 67 C HA 0.469 4.935 4.460 0.009 0.000 0.332 67 C C 1.173 176.231 174.990 0.112 0.000 1.139 67 C CA -0.618 58.499 59.018 0.165 0.000 1.328 67 C CB 0.803 28.707 27.740 0.273 0.000 1.903 67 C HN 0.903 nan 8.230 nan 0.000 0.459 68 Q N 2.713 122.563 119.800 0.082 0.000 2.364 68 Q HA -0.045 4.300 4.340 0.009 0.000 0.209 68 Q C 1.187 177.101 176.000 -0.144 0.000 0.977 68 Q CA 1.251 57.047 55.803 -0.010 0.000 0.885 68 Q CB 0.131 28.882 28.738 0.022 0.000 0.941 68 Q HN 0.811 nan 8.270 nan 0.000 0.464 69 L N -1.180 119.911 121.223 -0.219 0.000 2.607 69 L HA 0.166 4.511 4.340 0.009 0.000 0.228 69 L C -0.043 176.518 176.870 -0.516 0.000 1.123 69 L CA -0.051 54.533 54.840 -0.426 0.000 0.890 69 L CB 0.375 42.075 42.059 -0.597 0.000 1.103 69 L HN 0.065 nan 8.230 nan 0.000 0.468 70 F N 1.825 121.709 119.950 -0.111 0.000 2.531 70 F HA 0.344 4.878 4.527 0.012 0.000 0.333 70 F C -2.032 173.725 175.800 -0.073 0.000 1.292 70 F CA -2.734 55.206 58.000 -0.100 0.000 1.184 70 F CB 0.483 39.406 39.000 -0.129 0.000 1.426 70 F HN -0.155 nan 8.300 nan 0.000 0.559 71 P HA 0.079 nan 4.420 nan 0.000 0.264 71 P C 0.887 178.211 177.300 0.039 0.000 1.183 71 P CA 0.929 64.045 63.100 0.026 0.000 0.763 71 P CB 1.049 32.742 31.700 -0.012 0.000 0.807 72 G N 1.504 110.321 108.800 0.028 0.000 2.168 72 G HA2 -0.218 3.748 3.960 0.009 0.000 0.257 72 G HA3 -0.218 3.748 3.960 0.009 0.000 0.257 72 G C 0.225 175.133 174.900 0.013 0.000 0.997 72 G CA 0.292 45.402 45.100 0.016 0.000 0.708 72 G HN 0.598 nan 8.290 nan 0.000 0.520 73 K N -1.098 119.319 120.400 0.028 0.000 2.279 73 K HA 0.872 5.198 4.320 0.009 0.000 0.238 73 K C -0.130 176.470 176.600 -0.001 0.000 1.084 73 K CA -0.783 55.500 56.287 -0.006 0.000 0.885 73 K CB 1.527 34.012 32.500 -0.024 0.000 1.319 73 K HN 0.168 nan 8.250 nan 0.000 0.494 74 L N 1.780 122.985 121.223 -0.029 0.000 2.464 74 L HA 0.427 4.772 4.340 0.009 0.000 0.266 74 L C -0.681 176.246 176.870 0.095 0.000 0.965 74 L CA -1.085 53.791 54.840 0.059 0.000 0.833 74 L CB 1.678 43.792 42.059 0.092 0.000 1.296 74 L HN 0.537 nan 8.230 nan 0.000 0.405 75 I N -0.655 119.993 120.570 0.132 0.000 2.947 75 I HA 0.528 4.704 4.170 0.009 0.000 0.314 75 I C -0.152 176.143 176.117 0.296 0.000 1.028 75 I CA -0.594 60.789 61.300 0.138 0.000 1.077 75 I CB 0.915 38.894 38.000 -0.035 0.000 1.274 75 I HN 0.448 nan 8.210 nan 0.000 0.485 76 N N 1.528 120.352 118.700 0.205 0.000 2.479 76 N HA 0.165 4.910 4.740 0.009 0.000 0.285 76 N C 1.102 176.544 175.510 -0.113 0.000 1.075 76 N CA -0.198 52.691 53.050 -0.269 0.000 0.967 76 N CB 2.011 40.234 38.487 -0.440 0.000 1.137 76 N HN 0.765 nan 8.380 nan 0.000 0.472 77 V N 1.430 121.220 119.914 -0.207 0.000 2.660 77 V HA -0.146 3.979 4.120 0.009 0.000 0.257 77 V C 1.056 177.087 176.094 -0.105 0.000 1.088 77 V CA 1.401 63.616 62.300 -0.142 0.000 1.106 77 V CB -0.481 31.244 31.823 -0.164 0.000 0.686 77 V HN 0.612 nan 8.190 nan 0.000 0.481 78 N N 1.338 120.010 118.700 -0.046 0.000 2.270 78 N HA 0.212 4.958 4.740 0.009 0.000 0.198 78 N C 0.905 176.485 175.510 0.117 0.000 1.117 78 N CA 0.792 53.900 53.050 0.097 0.000 0.845 78 N CB 0.701 39.200 38.487 0.019 0.000 0.980 78 N HN 0.664 nan 8.380 nan 0.000 0.486 79 G N -0.230 108.642 108.800 0.120 0.000 2.525 79 G HA2 0.364 4.329 3.960 0.009 0.000 0.287 79 G HA3 0.364 4.329 3.960 0.009 0.000 0.287 79 G C -1.301 173.796 174.900 0.328 0.000 1.350 79 G CA -0.361 44.815 45.100 0.127 0.000 1.039 79 G HN 0.289 nan 8.290 nan 0.000 0.513 80 W N -0.566 120.769 121.300 0.058 0.000 3.419 80 W HA 0.498 5.161 4.660 0.007 0.000 0.298 80 W C -0.427 176.244 176.519 0.253 0.000 1.260 80 W CA -0.309 57.147 57.345 0.185 0.000 1.199 80 W CB 1.411 30.902 29.460 0.052 0.000 1.349 80 W HN 0.909 nan 8.180 nan 0.000 0.557 81 S N 2.298 117.797 115.700 -0.336 0.000 2.651 81 S HA 0.720 5.195 4.470 0.009 0.000 0.279 81 S C 0.099 173.943 174.600 -1.260 0.000 1.148 81 S CA -0.266 57.744 58.200 -0.316 0.000 0.837 81 S CB 1.481 64.792 63.200 0.185 0.000 1.138 81 S HN 1.309 nan 8.310 nan 0.000 0.478 82 A N 0.753 123.202 122.820 -0.618 0.000 2.239 82 A HA 0.253 4.578 4.320 0.009 0.000 0.209 82 A C 1.396 178.862 177.584 -0.198 0.000 1.171 82 A CA 0.824 52.614 52.037 -0.412 0.000 0.768 82 A CB -0.970 18.050 19.000 0.033 0.000 0.790 82 A HN 0.786 nan 8.150 nan 0.000 0.478 83 S N -1.668 113.922 115.700 -0.183 0.000 2.557 83 S HA 0.072 4.547 4.470 0.009 0.000 0.223 83 S C -0.012 174.631 174.600 0.073 0.000 0.969 83 S CA -0.815 57.372 58.200 -0.021 0.000 0.927 83 S CB -0.303 62.861 63.200 -0.060 0.000 0.806 83 S HN 0.707 nan 8.310 nan 0.000 0.489 84 W N 3.453 124.601 121.300 -0.253 0.000 2.385 84 W HA 0.116 4.779 4.660 0.005 0.000 0.336 84 W C -0.572 175.931 176.519 -0.026 0.000 1.351 84 W CA 1.011 58.254 57.345 -0.170 0.000 1.295 84 W CB 0.120 29.380 29.460 -0.334 0.000 1.239 84 W HN -0.099 nan 8.180 nan 0.000 0.565 85 T N 8.244 122.173 114.554 -1.042 0.000 2.928 85 T HA 0.182 4.538 4.350 0.009 0.000 0.296 85 T C -0.825 173.032 174.700 -1.405 0.000 1.000 85 T CA -0.870 60.646 62.100 -0.973 0.000 0.989 85 T CB 1.082 69.582 68.868 -0.613 0.000 1.005 85 T HN 0.369 nan 8.240 nan 0.000 0.442 86 L N 4.563 125.054 121.223 -1.220 0.000 2.578 86 L HA 0.167 4.512 4.340 0.009 0.000 0.279 86 L C 0.784 177.370 176.870 -0.475 0.000 1.227 86 L CA -0.010 54.399 54.840 -0.718 0.000 0.900 86 L CB 0.033 41.986 42.059 -0.177 0.000 1.144 86 L HN 0.620 nan 8.230 nan 0.000 0.496 87 K N 4.693 124.883 120.400 -0.349 0.000 2.412 87 K HA 0.375 4.700 4.320 0.009 0.000 0.281 87 K C -0.218 176.279 176.600 -0.171 0.000 1.027 87 K CA 0.072 56.197 56.287 -0.269 0.000 0.989 87 K CB 0.313 32.708 32.500 -0.175 0.000 0.935 87 K HN 0.708 nan 8.250 nan 0.000 0.475 88 A N 4.203 126.923 122.820 -0.168 0.000 2.666 88 A HA 0.271 4.596 4.320 0.009 0.000 0.301 88 A C 0.738 178.276 177.584 -0.076 0.000 1.470 88 A CA -0.130 51.844 52.037 -0.106 0.000 1.159 88 A CB -0.539 18.401 19.000 -0.100 0.000 1.116 88 A HN 0.895 nan 8.150 nan 0.000 0.548 89 G N 0.000 108.767 108.800 -0.055 0.000 5.446 89 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 89 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 89 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925