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_B DATA FIRST_RESID 101 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.229 176.300 -0.118 0.000 1.140 101 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 101 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 102 E N 0.615 120.771 120.200 -0.073 0.000 2.280 102 E HA 0.552 4.867 4.350 -0.058 0.000 0.264 102 E C -1.443 175.108 176.600 -0.081 0.000 1.064 102 E CA -0.623 55.746 56.400 -0.051 0.000 0.900 102 E CB 0.949 30.674 29.700 0.041 0.000 1.123 102 E HN 0.425 nan 8.360 nan 0.000 0.418 103 F N 1.738 121.710 119.950 0.036 0.000 2.519 103 F HA 0.052 4.542 4.527 -0.062 0.000 0.375 103 F C 0.419 176.253 175.800 0.056 0.000 1.084 103 F CA 0.478 58.505 58.000 0.045 0.000 1.147 103 F CB 0.047 39.068 39.000 0.036 0.000 1.088 103 F HN 0.130 nan 8.300 nan 0.000 0.555 104 M N 3.733 123.455 119.600 0.203 0.000 2.144 104 M HA 0.218 4.663 4.480 -0.058 0.000 0.356 104 M C 0.245 176.668 176.300 0.205 0.000 1.217 104 M CA -0.586 54.826 55.300 0.187 0.000 1.087 104 M CB 1.149 33.863 32.600 0.190 0.000 1.609 104 M HN 0.585 nan 8.290 nan 0.000 0.467 105 S N 2.233 118.015 115.700 0.137 0.000 2.562 105 S HA 0.517 4.952 4.470 -0.058 0.000 0.281 105 S C 0.103 174.713 174.600 0.016 0.000 1.333 105 S CA -1.096 57.148 58.200 0.073 0.000 1.052 105 S CB 0.903 64.116 63.200 0.022 0.000 0.884 105 S HN 0.743 nan 8.310 nan 0.000 0.506 106 A N 4.213 127.005 122.820 -0.047 0.000 2.354 106 A HA 0.559 4.844 4.320 -0.058 0.000 0.281 106 A C -1.532 175.802 177.584 -0.417 0.000 1.174 106 A CA -1.644 50.231 52.037 -0.271 0.000 0.828 106 A CB -0.563 18.356 19.000 -0.135 0.000 1.099 106 A HN 0.811 nan 8.150 nan 0.000 0.516 107 P HA 0.101 nan 4.420 nan 0.000 0.266 107 P C 0.810 177.901 177.300 -0.349 0.000 1.195 107 P CA 0.454 63.271 63.100 -0.472 0.000 0.768 107 P CB 0.991 32.362 31.700 -0.548 0.000 0.838 108 A N 3.856 126.547 122.820 -0.214 0.000 1.978 108 A HA -0.207 4.078 4.320 -0.058 0.000 0.220 108 A C 1.524 179.017 177.584 -0.152 0.000 1.170 108 A CA 1.793 53.739 52.037 -0.153 0.000 0.636 108 A CB -1.265 17.674 19.000 -0.103 0.000 0.810 108 A HN 0.832 nan 8.150 nan 0.000 0.448 109 N N -0.807 117.792 118.700 -0.167 0.000 2.279 109 N HA 0.454 5.159 4.740 -0.058 0.000 0.226 109 N C 0.273 175.674 175.510 -0.182 0.000 1.126 109 N CA 0.179 53.145 53.050 -0.141 0.000 0.846 109 N CB 0.291 38.720 38.487 -0.097 0.000 1.050 109 N HN 0.332 nan 8.380 nan 0.000 0.502 110 A N 0.735 123.393 122.820 -0.270 0.000 2.462 110 A HA 0.251 4.536 4.320 -0.058 0.000 0.243 110 A C 0.530 178.005 177.584 -0.182 0.000 1.076 110 A CA -0.434 51.432 52.037 -0.285 0.000 0.773 110 A CB 0.453 19.113 19.000 -0.566 0.000 1.010 110 A HN 0.172 nan 8.150 nan 0.000 0.493 111 V N 2.041 121.822 119.914 -0.223 0.000 2.540 111 V HA 0.318 4.403 4.120 -0.058 0.000 0.297 111 V C 1.026 177.081 176.094 -0.064 0.000 1.024 111 V CA 0.623 62.718 62.300 -0.341 0.000 1.105 111 V CB 0.105 31.344 31.823 -0.973 0.000 0.938 111 V HN 1.086 nan 8.190 nan 0.000 0.482 112 A N 4.484 127.283 122.820 -0.037 0.000 2.269 112 A HA 0.777 5.062 4.320 -0.058 0.000 0.319 112 A C 1.282 178.922 177.584 0.094 0.000 1.110 112 A CA 0.047 52.111 52.037 0.045 0.000 0.847 112 A CB 1.106 20.114 19.000 0.014 0.000 1.161 112 A HN 1.130 nan 8.150 nan 0.000 0.497 113 A N 0.272 123.155 122.820 0.105 0.000 2.015 113 A HA -0.011 4.274 4.320 -0.058 0.000 0.219 113 A C 0.781 178.420 177.584 0.091 0.000 1.163 113 A CA 1.768 53.870 52.037 0.110 0.000 0.646 113 A CB -0.483 18.566 19.000 0.083 0.000 0.806 113 A HN 0.797 nan 8.150 nan 0.000 0.448 114 D N -0.451 119.989 120.400 0.067 0.000 2.722 114 D HA 0.172 4.777 4.640 -0.058 0.000 0.239 114 D C -0.522 175.811 176.300 0.055 0.000 1.249 114 D CA -0.435 53.600 54.000 0.057 0.000 0.830 114 D CB -0.116 40.709 40.800 0.041 0.000 1.025 114 D HN 0.178 nan 8.370 nan 0.000 0.486 115 D N 0.270 120.711 120.400 0.069 0.000 2.233 115 D HA 0.381 4.986 4.640 -0.058 0.000 0.240 115 D C 1.064 177.421 176.300 0.095 0.000 1.074 115 D CA -0.630 53.410 54.000 0.066 0.000 0.838 115 D CB 1.985 42.815 40.800 0.049 0.000 1.124 115 D HN 0.033 nan 8.370 nan 0.000 0.475 116 A N 2.982 125.850 122.820 0.081 0.000 1.972 116 A HA -0.174 4.111 4.320 -0.058 0.000 0.219 116 A C 1.995 179.644 177.584 0.109 0.000 1.169 116 A CA 2.312 54.399 52.037 0.082 0.000 0.635 116 A CB -0.793 18.240 19.000 0.056 0.000 0.810 116 A HN 0.730 nan 8.150 nan 0.000 0.446 117 T N -2.216 112.424 114.554 0.142 0.000 2.821 117 T HA 0.091 4.406 4.350 -0.058 0.000 0.267 117 T C 1.949 176.831 174.700 0.305 0.000 1.046 117 T CA 1.512 63.719 62.100 0.179 0.000 1.139 117 T CB -0.561 68.445 68.868 0.230 0.000 0.871 117 T HN 0.540 nan 8.240 nan 0.000 0.454 118 A N 1.901 124.946 122.820 0.375 0.000 1.898 118 A HA 0.100 4.385 4.320 -0.058 0.000 0.216 118 A C 2.419 180.193 177.584 0.317 0.000 1.181 118 A CA 1.236 53.531 52.037 0.431 0.000 0.620 118 A CB -0.687 18.472 19.000 0.265 0.000 0.819 118 A HN 0.473 nan 8.150 nan 0.000 0.442 119 I N 0.044 120.739 120.570 0.208 0.000 2.179 119 I HA -0.243 3.892 4.170 -0.058 0.000 0.242 119 I C 2.940 179.139 176.117 0.138 0.000 1.088 119 I CA 1.537 62.931 61.300 0.156 0.000 1.357 119 I CB -1.588 36.478 38.000 0.110 0.000 1.051 119 I HN 0.369 nan 8.210 nan 0.000 0.409 120 A N 0.385 123.274 122.820 0.115 0.000 1.933 120 A HA -0.150 4.135 4.320 -0.058 0.000 0.218 120 A C 2.061 179.687 177.584 0.071 0.000 1.175 120 A CA 1.282 53.363 52.037 0.074 0.000 0.628 120 A CB -0.601 18.422 19.000 0.040 0.000 0.814 120 A HN 0.327 nan 8.150 nan 0.000 0.444 121 L N -0.951 120.329 121.223 0.095 0.000 2.554 121 L HA 0.118 4.423 4.340 -0.058 0.000 0.226 121 L C 0.516 177.474 176.870 0.147 0.000 1.137 121 L CA 0.840 55.719 54.840 0.065 0.000 0.863 121 L CB -0.768 41.277 42.059 -0.023 0.000 0.985 121 L HN 0.409 nan 8.230 nan 0.000 0.451 122 K N -0.735 119.794 120.400 0.214 0.000 3.162 122 K HA -0.278 4.007 4.320 -0.058 0.000 0.268 122 K C -0.247 176.562 176.600 0.348 0.000 1.062 122 K CA 0.410 56.853 56.287 0.261 0.000 0.769 122 K CB -2.218 30.443 32.500 0.267 0.000 1.274 122 K HN 0.271 nan 8.250 nan 0.000 0.478 123 Y N 1.724 122.175 120.300 0.253 0.000 2.304 123 Y HA 0.369 4.885 4.550 -0.057 0.000 0.328 123 Y C 0.037 176.077 175.900 0.234 0.000 1.123 123 Y CA -0.740 57.525 58.100 0.274 0.000 1.218 123 Y CB 0.868 39.518 38.460 0.316 0.000 1.207 123 Y HN 0.193 nan 8.280 nan 0.000 0.495 124 N N 5.121 123.468 118.700 -0.589 0.000 2.352 124 N HA 0.081 4.786 4.740 -0.058 0.000 0.291 124 N C 0.150 175.131 175.510 -0.883 0.000 1.040 124 N CA -0.413 52.324 53.050 -0.520 0.000 0.864 124 N CB 2.055 40.463 38.487 -0.133 0.000 1.440 124 N HN 1.023 nan 8.380 nan 0.000 0.483 125 Q N 1.246 120.654 119.800 -0.654 0.000 2.234 125 Q HA -0.127 4.178 4.340 -0.058 0.000 0.206 125 Q C -0.602 175.313 176.000 -0.141 0.000 0.980 125 Q CA 1.367 57.002 55.803 -0.280 0.000 0.869 125 Q CB 0.222 28.988 28.738 0.047 0.000 0.912 125 Q HN 0.479 nan 8.270 nan 0.000 0.436 126 D N -1.159 119.165 120.400 -0.128 0.000 2.441 126 D HA 0.257 4.861 4.640 -0.058 0.000 0.231 126 D C 0.154 176.419 176.300 -0.057 0.000 1.073 126 D CA 0.148 54.108 54.000 -0.066 0.000 0.850 126 D CB 1.379 42.149 40.800 -0.050 0.000 1.062 126 D HN 0.224 nan 8.370 nan 0.000 0.524 127 A N 2.760 125.575 122.820 -0.009 0.000 1.978 127 A HA -0.184 4.101 4.320 -0.058 0.000 0.220 127 A C 1.936 179.436 177.584 -0.140 0.000 1.170 127 A CA 2.192 54.218 52.037 -0.018 0.000 0.636 127 A CB -0.760 18.275 19.000 0.058 0.000 0.810 127 A HN 0.644 nan 8.150 nan 0.000 0.448 128 T N -3.090 111.399 114.554 -0.109 0.000 3.113 128 T HA 0.047 4.362 4.350 -0.058 0.000 0.263 128 T C 1.153 175.778 174.700 -0.124 0.000 1.143 128 T CA 1.414 63.438 62.100 -0.126 0.000 1.090 128 T CB -0.198 68.616 68.868 -0.091 0.000 0.922 128 T HN 0.564 nan 8.240 nan 0.000 0.521 129 K N 1.214 121.546 120.400 -0.114 0.000 2.447 129 K HA 0.239 4.524 4.320 -0.058 0.000 0.205 129 K C 0.720 177.254 176.600 -0.110 0.000 1.059 129 K CA -0.129 56.100 56.287 -0.097 0.000 1.065 129 K CB 0.988 33.450 32.500 -0.063 0.000 0.885 129 K HN 0.454 nan 8.250 nan 0.000 0.545 130 S N 0.382 115.985 115.700 -0.162 0.000 2.681 130 S HA 0.174 4.609 4.470 -0.058 0.000 0.270 130 S C 0.775 175.181 174.600 -0.323 0.000 1.209 130 S CA -0.595 57.498 58.200 -0.178 0.000 0.988 130 S CB 1.156 64.265 63.200 -0.152 0.000 1.006 130 S HN 0.126 nan 8.310 nan 0.000 0.558 131 E N 0.196 120.212 120.200 -0.307 0.000 2.463 131 E HA -0.026 4.289 4.350 -0.058 0.000 0.191 131 E C 1.978 178.163 176.600 -0.692 0.000 1.083 131 E CA -0.085 56.136 56.400 -0.298 0.000 0.872 131 E CB -0.137 29.587 29.700 0.041 0.000 0.966 131 E HN 0.666 nan 8.360 nan 0.000 0.491 132 R N -0.151 119.486 120.500 -1.438 0.000 2.139 132 R HA -0.135 4.170 4.340 -0.058 0.000 0.243 132 R C 1.812 177.766 176.300 -0.578 0.000 1.145 132 R CA 1.247 56.449 56.100 -1.497 0.000 0.976 132 R CB -0.669 28.515 30.300 -1.859 0.000 0.866 132 R HN 0.006 nan 8.270 nan 0.000 0.449 133 V N 1.513 121.170 119.914 -0.430 0.000 2.323 133 V HA -0.141 3.944 4.120 -0.058 0.000 0.244 133 V C 2.698 178.703 176.094 -0.148 0.000 1.041 133 V CA 1.926 64.080 62.300 -0.244 0.000 1.025 133 V CB -0.553 31.149 31.823 -0.202 0.000 0.656 133 V HN 0.579 nan 8.190 nan 0.000 0.451 134 A N -0.251 122.491 122.820 -0.130 0.000 1.968 134 A HA 0.057 4.342 4.320 -0.058 0.000 0.217 134 A C 2.341 179.919 177.584 -0.009 0.000 1.169 134 A CA 1.667 53.670 52.037 -0.056 0.000 0.638 134 A CB -0.572 18.404 19.000 -0.040 0.000 0.812 134 A HN 0.530 nan 8.150 nan 0.000 0.446 135 A N -0.738 122.087 122.820 0.007 0.000 1.929 135 A HA 0.379 4.664 4.320 -0.058 0.000 0.216 135 A C 1.687 179.339 177.584 0.114 0.000 1.176 135 A CA 1.346 53.455 52.037 0.121 0.000 0.628 135 A CB -1.009 18.175 19.000 0.306 0.000 0.816 135 A HN 1.988 nan 8.150 nan 0.000 0.444 136 A N -0.221 122.631 122.820 0.054 0.000 2.415 136 A HA -0.203 4.082 4.320 -0.058 0.000 0.292 136 A C 0.444 178.106 177.584 0.131 0.000 1.452 136 A CA 0.932 53.000 52.037 0.052 0.000 0.750 136 A CB -1.730 17.285 19.000 0.025 0.000 1.099 136 A HN 0.599 nan 8.150 nan 0.000 0.391 137 R N 0.608 121.246 120.500 0.231 0.000 2.643 137 R HA 0.321 4.626 4.340 -0.058 0.000 0.270 137 R C -1.977 174.492 176.300 0.282 0.000 1.061 137 R CA -0.729 55.553 56.100 0.303 0.000 1.107 137 R CB 0.220 30.813 30.300 0.489 0.000 0.999 137 R HN 0.541 nan 8.270 nan 0.000 0.460 138 P HA 0.089 nan 4.420 nan 0.000 0.275 138 P C 0.284 177.773 177.300 0.315 0.000 1.228 138 P CA 0.149 63.376 63.100 0.212 0.000 0.786 138 P CB 1.396 33.179 31.700 0.138 0.000 0.927 139 G N 1.551 110.510 108.800 0.265 0.000 3.435 139 G HA2 -0.073 3.852 3.960 -0.058 0.000 0.197 139 G HA3 -0.073 3.852 3.960 -0.058 0.000 0.197 139 G C -0.622 174.460 174.900 0.303 0.000 1.497 139 G CA -0.271 45.017 45.100 0.313 0.000 1.043 139 G HN 0.529 nan 8.290 nan 0.000 0.466 140 L N 0.915 122.323 121.223 0.309 0.000 2.479 140 L HA 0.549 4.854 4.340 -0.058 0.000 0.255 140 L C -2.606 174.265 176.870 0.002 0.000 1.026 140 L CA -2.153 52.768 54.840 0.136 0.000 0.842 140 L CB 2.522 44.666 42.059 0.141 0.000 1.444 140 L HN -0.020 nan 8.230 nan 0.000 0.409 141 P HA 0.077 nan 4.420 nan 0.000 0.266 141 P C -2.134 175.069 177.300 -0.161 0.000 1.195 141 P CA -0.799 62.257 63.100 -0.074 0.000 0.768 141 P CB 0.252 31.911 31.700 -0.068 0.000 0.838 142 P HA -0.226 nan 4.420 nan 0.000 0.217 142 P C 1.192 178.295 177.300 -0.327 0.000 1.151 142 P CA 1.389 64.325 63.100 -0.273 0.000 0.849 142 P CB 0.077 31.638 31.700 -0.231 0.000 0.787 143 E N -0.684 119.368 120.200 -0.247 0.000 2.515 143 E HA -0.151 4.164 4.350 -0.058 0.000 0.201 143 E C 1.266 177.709 176.600 -0.261 0.000 1.071 143 E CA 0.834 57.091 56.400 -0.239 0.000 0.880 143 E CB -0.513 29.084 29.700 -0.172 0.000 0.828 143 E HN 0.179 nan 8.360 nan 0.000 0.540 144 E N -0.305 119.727 120.200 -0.280 0.000 2.498 144 E HA 0.082 4.397 4.350 -0.058 0.000 0.203 144 E C -0.253 176.118 176.600 -0.382 0.000 1.013 144 E CA 0.041 56.267 56.400 -0.291 0.000 0.927 144 E CB 0.361 29.960 29.700 -0.168 0.000 1.012 144 E HN 0.379 nan 8.360 nan 0.000 0.482 145 Q N 1.104 120.611 119.800 -0.489 0.000 2.295 145 Q HA 0.239 4.544 4.340 -0.058 0.000 0.259 145 Q C -0.097 175.799 176.000 -0.172 0.000 0.976 145 Q CA 0.168 55.553 55.803 -0.697 0.000 0.923 145 Q CB 0.613 28.692 28.738 -1.098 0.000 1.185 145 Q HN 0.329 nan 8.270 nan 0.000 0.410 146 H N -2.303 116.776 119.070 0.015 0.000 2.967 146 H HA 0.239 4.761 4.556 -0.057 0.000 0.318 146 H C -0.084 175.499 175.328 0.426 0.000 1.375 146 H CA -1.293 54.906 56.048 0.252 0.000 1.132 146 H CB 0.186 30.025 29.762 0.128 0.000 1.848 146 H HN 0.551 nan 8.280 nan 0.000 0.524 147 C N 0.692 120.200 119.300 0.348 0.000 2.403 147 C HA -0.154 4.271 4.460 -0.058 0.000 0.279 147 C C 3.020 178.042 174.990 0.054 0.000 1.269 147 C CA 1.504 60.660 59.018 0.231 0.000 1.774 147 C CB -1.648 26.201 27.740 0.182 0.000 1.993 147 C HN 0.842 nan 8.230 nan 0.000 0.496 148 A N 2.314 124.975 122.820 -0.265 0.000 1.986 148 A HA -0.209 4.076 4.320 -0.058 0.000 0.220 148 A C 1.490 179.063 177.584 -0.019 0.000 1.171 148 A CA 2.256 54.130 52.037 -0.272 0.000 0.640 148 A CB -0.615 18.026 19.000 -0.599 0.000 0.811 148 A HN 0.825 nan 8.150 nan 0.000 0.451 149 N N -1.908 116.915 118.700 0.205 0.000 2.328 149 N HA 0.208 4.913 4.740 -0.058 0.000 0.247 149 N C -0.331 175.272 175.510 0.155 0.000 1.165 149 N CA -0.102 53.107 53.050 0.264 0.000 0.873 149 N CB -0.708 38.029 38.487 0.417 0.000 1.125 149 N HN 0.296 nan 8.380 nan 0.000 0.513 150 C N 0.608 119.932 119.300 0.040 0.000 2.365 150 C HA 0.323 4.748 4.460 -0.058 0.000 0.351 150 C C 1.928 176.709 174.990 -0.348 0.000 1.240 150 C CA -0.377 58.438 59.018 -0.339 0.000 2.062 150 C CB 0.998 28.631 27.740 -0.179 0.000 2.387 150 C HN 0.586 nan 8.230 nan 0.000 0.537 151 Q N 2.582 122.012 119.800 -0.616 0.000 2.170 151 Q HA -0.059 4.246 4.340 -0.058 0.000 0.203 151 Q C 0.909 176.642 176.000 -0.445 0.000 0.976 151 Q CA 2.265 57.716 55.803 -0.587 0.000 0.858 151 Q CB -0.275 27.959 28.738 -0.840 0.000 0.907 151 Q HN 0.858 nan 8.270 nan 0.000 0.433 152 F N -0.477 119.390 119.950 -0.138 0.000 2.797 152 F HA 0.209 4.701 4.527 -0.059 0.000 0.302 152 F C 1.024 176.797 175.800 -0.044 0.000 1.130 152 F CA -0.056 57.890 58.000 -0.090 0.000 1.387 152 F CB -0.421 38.517 39.000 -0.104 0.000 1.107 152 F HN 0.133 nan 8.300 nan 0.000 0.577 153 M N 1.750 121.401 119.600 0.085 0.000 2.228 153 M HA 0.123 4.568 4.480 -0.058 0.000 0.351 153 M C -0.556 175.778 176.300 0.057 0.000 1.233 153 M CA 0.585 55.932 55.300 0.077 0.000 1.129 153 M CB 0.517 33.143 32.600 0.043 0.000 1.604 153 M HN 0.200 nan 8.290 nan 0.000 0.457 154 Q N 3.785 123.624 119.800 0.066 0.000 2.456 154 Q HA 0.404 4.709 4.340 -0.058 0.000 0.252 154 Q C 0.590 176.618 176.000 0.046 0.000 1.042 154 Q CA -0.358 55.476 55.803 0.051 0.000 0.766 154 Q CB 1.293 30.064 28.738 0.055 0.000 1.196 154 Q HN 0.892 nan 8.270 nan 0.000 0.504 155 A N 2.341 125.180 122.820 0.033 0.000 2.015 155 A HA -0.126 4.159 4.320 -0.058 0.000 0.219 155 A C 0.743 178.347 177.584 0.034 0.000 1.163 155 A CA 1.234 53.289 52.037 0.031 0.000 0.646 155 A CB 0.186 19.197 19.000 0.018 0.000 0.806 155 A HN 0.546 nan 8.150 nan 0.000 0.448 156 D N -0.207 120.211 120.400 0.030 0.000 2.463 156 D HA 0.431 5.036 4.640 -0.058 0.000 0.224 156 D C 0.493 176.811 176.300 0.030 0.000 1.174 156 D CA 0.404 54.420 54.000 0.028 0.000 0.829 156 D CB 0.086 40.898 40.800 0.020 0.000 0.993 156 D HN 0.421 nan 8.370 nan 0.000 0.497 157 A N 0.608 123.451 122.820 0.039 0.000 2.406 157 A HA 0.539 4.824 4.320 -0.058 0.000 0.243 157 A C 0.698 178.302 177.584 0.035 0.000 1.082 157 A CA -0.286 51.774 52.037 0.038 0.000 0.786 157 A CB 0.320 19.350 19.000 0.049 0.000 1.029 157 A HN 0.231 nan 8.150 nan 0.000 0.495 158 A N 0.192 123.028 122.820 0.026 0.000 2.524 158 A HA 0.479 4.764 4.320 -0.058 0.000 0.250 158 A C 1.588 179.185 177.584 0.022 0.000 1.078 158 A CA 0.775 52.824 52.037 0.020 0.000 0.761 158 A CB -1.010 17.997 19.000 0.011 0.000 1.012 158 A HN 2.745 nan 8.150 nan 0.000 0.500 159 G N 1.075 109.889 108.800 0.024 0.000 2.179 159 G HA2 0.116 4.041 3.960 -0.058 0.000 0.260 159 G HA3 0.116 4.041 3.960 -0.058 0.000 0.260 159 G C 0.663 175.596 174.900 0.055 0.000 0.977 159 G CA 0.461 45.576 45.100 0.025 0.000 0.641 159 G HN 2.228 nan 8.290 nan 0.000 0.533 160 A N 0.288 123.149 122.820 0.070 0.000 2.483 160 A HA 0.665 4.950 4.320 -0.058 0.000 0.238 160 A C 0.988 178.636 177.584 0.107 0.000 1.070 160 A CA 1.722 53.823 52.037 0.106 0.000 0.770 160 A CB 0.237 19.288 19.000 0.085 0.000 1.008 160 A HN 1.914 nan 8.150 nan 0.000 0.497 161 T N -1.735 112.908 114.554 0.149 0.000 2.724 161 T HA 0.505 4.820 4.350 -0.058 0.000 0.274 161 T C 0.406 175.160 174.700 0.090 0.000 0.984 161 T CA 0.156 62.332 62.100 0.127 0.000 1.024 161 T CB 0.967 69.947 68.868 0.185 0.000 1.320 161 T HN 0.579 nan 8.240 nan 0.000 0.555 162 D N -1.050 119.386 120.400 0.060 0.000 2.363 162 D HA -0.017 4.588 4.640 -0.058 0.000 0.220 162 D C 1.170 177.452 176.300 -0.030 0.000 0.994 162 D CA 0.627 54.636 54.000 0.016 0.000 0.890 162 D CB -0.031 40.775 40.800 0.009 0.000 0.906 162 D HN 0.817 nan 8.370 nan 0.000 0.530 163 E N -1.385 118.792 120.200 -0.039 0.000 2.399 163 E HA 0.100 4.415 4.350 -0.058 0.000 0.205 163 E C -0.481 175.843 176.600 -0.460 0.000 0.906 163 E CA -0.323 55.922 56.400 -0.257 0.000 0.998 163 E CB 0.367 29.878 29.700 -0.316 0.000 1.002 163 E HN 0.153 nan 8.360 nan 0.000 0.501 164 W N 1.842 123.156 121.300 0.023 0.000 2.538 164 W HA 0.471 5.129 4.660 -0.003 0.000 0.322 164 W C -0.300 176.229 176.519 0.017 0.000 1.028 164 W CA -0.926 56.433 57.345 0.024 0.000 1.228 164 W CB 1.339 30.809 29.460 0.018 0.000 1.356 164 W HN -0.316 nan 8.180 nan 0.000 0.452 165 K N 1.359 121.883 120.400 0.207 0.000 2.395 165 K HA 0.721 5.006 4.320 -0.058 0.000 0.245 165 K C 0.235 176.915 176.600 0.133 0.000 1.017 165 K CA -1.018 55.349 56.287 0.133 0.000 0.852 165 K CB 1.458 34.002 32.500 0.074 0.000 1.311 165 K HN 0.589 nan 8.250 nan 0.000 0.452 166 G N -0.434 108.425 108.800 0.099 0.000 2.547 166 G HA2 0.433 4.358 3.960 -0.058 0.000 0.291 166 G HA3 0.433 4.358 3.960 -0.058 0.000 0.291 166 G C -0.843 174.121 174.900 0.106 0.000 1.211 166 G CA -0.278 44.877 45.100 0.092 0.000 0.950 166 G HN 0.516 nan 8.290 nan 0.000 0.504 167 C N -0.161 119.211 119.300 0.120 0.000 2.701 167 C HA 0.461 4.886 4.460 -0.058 0.000 0.336 167 C C 1.279 176.318 174.990 0.082 0.000 1.123 167 C CA -0.567 58.536 59.018 0.141 0.000 1.326 167 C CB 0.818 28.698 27.740 0.232 0.000 1.833 167 C HN 0.931 nan 8.230 nan 0.000 0.473 168 Q N 2.169 121.999 119.800 0.050 0.000 2.234 168 Q HA -0.108 4.197 4.340 -0.058 0.000 0.206 168 Q C 1.213 177.108 176.000 -0.175 0.000 0.980 168 Q CA 1.492 57.268 55.803 -0.046 0.000 0.869 168 Q CB 0.074 28.786 28.738 -0.044 0.000 0.912 168 Q HN 0.806 nan 8.270 nan 0.000 0.436 169 L N -0.757 120.307 121.223 -0.265 0.000 2.611 169 L HA 0.112 4.417 4.340 -0.058 0.000 0.229 169 L C -0.229 176.287 176.870 -0.591 0.000 1.137 169 L CA -0.101 54.450 54.840 -0.480 0.000 0.901 169 L CB 0.439 42.106 42.059 -0.653 0.000 1.098 169 L HN 0.076 nan 8.230 nan 0.000 0.456 170 F N -0.306 119.580 119.950 -0.107 0.000 2.593 170 F HA 0.358 4.854 4.527 -0.051 0.000 0.336 170 F C -2.295 173.463 175.800 -0.070 0.000 1.491 170 F CA -2.672 55.270 58.000 -0.097 0.000 1.114 170 F CB 0.246 39.168 39.000 -0.130 0.000 1.468 170 F HN -0.192 nan 8.300 nan 0.000 0.579 171 P HA 0.097 nan 4.420 nan 0.000 0.261 171 P C 1.004 178.332 177.300 0.046 0.000 1.173 171 P CA 1.409 64.531 63.100 0.038 0.000 0.760 171 P CB 0.612 32.314 31.700 0.003 0.000 0.783 172 G N 1.040 109.858 108.800 0.030 0.000 2.175 172 G HA2 -0.245 3.680 3.960 -0.058 0.000 0.265 172 G HA3 -0.245 3.680 3.960 -0.058 0.000 0.265 172 G C 0.312 175.216 174.900 0.007 0.000 0.979 172 G CA 0.279 45.388 45.100 0.015 0.000 0.663 172 G HN 0.501 nan 8.290 nan 0.000 0.533 173 K N -1.201 119.212 120.400 0.021 0.000 2.303 173 K HA 0.873 5.158 4.320 -0.058 0.000 0.233 173 K C -0.586 176.007 176.600 -0.012 0.000 1.046 173 K CA -0.995 55.276 56.287 -0.026 0.000 0.895 173 K CB 1.433 33.887 32.500 -0.077 0.000 1.220 173 K HN 0.088 nan 8.250 nan 0.000 0.470 174 L N 1.256 122.453 121.223 -0.044 0.000 2.431 174 L HA 0.467 4.772 4.340 -0.058 0.000 0.266 174 L C -0.808 176.139 176.870 0.129 0.000 0.978 174 L CA -0.745 54.135 54.840 0.066 0.000 0.822 174 L CB 1.440 43.546 42.059 0.079 0.000 1.310 174 L HN 0.576 nan 8.230 nan 0.000 0.409 175 I N -0.472 120.225 120.570 0.211 0.000 3.023 175 I HA 0.623 4.758 4.170 -0.058 0.000 0.312 175 I C -0.167 176.121 176.117 0.285 0.000 1.056 175 I CA -0.641 60.797 61.300 0.230 0.000 1.033 175 I CB 1.269 39.292 38.000 0.038 0.000 1.233 175 I HN 0.475 nan 8.210 nan 0.000 0.462 176 N N 1.349 120.111 118.700 0.103 0.000 2.479 176 N HA 0.188 4.893 4.740 -0.058 0.000 0.285 176 N C 1.109 176.523 175.510 -0.161 0.000 1.075 176 N CA -0.166 52.643 53.050 -0.403 0.000 0.967 176 N CB 2.046 40.201 38.487 -0.554 0.000 1.137 176 N HN 0.765 nan 8.380 nan 0.000 0.472 177 V N 1.610 121.380 119.914 -0.239 0.000 2.568 177 V HA -0.151 3.934 4.120 -0.058 0.000 0.253 177 V C 0.891 176.886 176.094 -0.164 0.000 1.072 177 V CA 1.574 63.773 62.300 -0.168 0.000 1.084 177 V CB -0.704 31.009 31.823 -0.183 0.000 0.676 177 V HN 0.621 nan 8.190 nan 0.000 0.469 178 N N 0.879 119.516 118.700 -0.104 0.000 2.320 178 N HA 0.434 5.138 4.740 -0.058 0.000 0.237 178 N C 0.675 176.233 175.510 0.081 0.000 1.129 178 N CA 0.252 53.326 53.050 0.040 0.000 0.854 178 N CB 0.471 38.969 38.487 0.020 0.000 1.083 178 N HN 0.685 nan 8.380 nan 0.000 0.504 179 G N -0.127 108.739 108.800 0.111 0.000 2.642 179 G HA2 0.510 4.434 3.960 -0.058 0.000 0.291 179 G HA3 0.510 4.434 3.960 -0.058 0.000 0.291 179 G C -1.551 173.554 174.900 0.342 0.000 1.345 179 G CA -0.402 44.790 45.100 0.154 0.000 1.043 179 G HN 0.286 nan 8.290 nan 0.000 0.528 180 W N -0.622 120.739 121.300 0.102 0.000 3.275 180 W HA 0.512 5.136 4.660 -0.059 0.000 0.306 180 W C -0.545 176.135 176.519 0.268 0.000 1.259 180 W CA -0.270 57.193 57.345 0.197 0.000 1.194 180 W CB 1.423 30.912 29.460 0.049 0.000 1.375 180 W HN 0.940 nan 8.180 nan 0.000 0.564 181 S N 2.064 117.527 115.700 -0.395 0.000 2.607 181 S HA 0.677 5.111 4.470 -0.058 0.000 0.273 181 S C 0.170 173.984 174.600 -1.310 0.000 1.148 181 S CA -0.233 57.742 58.200 -0.375 0.000 0.833 181 S CB 1.391 64.658 63.200 0.112 0.000 1.130 181 S HN 1.388 nan 8.310 nan 0.000 0.470 182 A N 1.105 123.549 122.820 -0.626 0.000 2.259 182 A HA 0.155 4.440 4.320 -0.058 0.000 0.212 182 A C 1.697 179.149 177.584 -0.219 0.000 1.178 182 A CA 1.380 53.193 52.037 -0.374 0.000 0.734 182 A CB -1.030 17.988 19.000 0.031 0.000 0.774 182 A HN 0.806 nan 8.150 nan 0.000 0.481 183 S N -2.049 113.517 115.700 -0.223 0.000 2.556 183 S HA 0.052 4.487 4.470 -0.058 0.000 0.216 183 S C 0.141 174.779 174.600 0.063 0.000 0.970 183 S CA -0.765 57.411 58.200 -0.039 0.000 0.912 183 S CB -0.243 62.917 63.200 -0.067 0.000 0.790 183 S HN 0.719 nan 8.310 nan 0.000 0.504 184 W N 3.320 124.447 121.300 -0.288 0.000 2.493 184 W HA 0.051 4.674 4.660 -0.061 0.000 0.337 184 W C -0.526 175.966 176.519 -0.044 0.000 1.234 184 W CA 1.147 58.377 57.345 -0.192 0.000 1.286 184 W CB 0.143 29.393 29.460 -0.349 0.000 1.188 184 W HN -0.106 nan 8.180 nan 0.000 0.564 185 T N 7.935 121.849 114.554 -1.067 0.000 2.991 185 T HA 0.187 4.502 4.350 -0.058 0.000 0.303 185 T C -0.897 172.956 174.700 -1.411 0.000 1.015 185 T CA -0.895 60.598 62.100 -1.011 0.000 1.007 185 T CB 1.086 69.544 68.868 -0.684 0.000 1.034 185 T HN 0.381 nan 8.240 nan 0.000 0.446 186 L N 3.515 124.004 121.223 -1.222 0.000 2.540 186 L HA 0.223 4.528 4.340 -0.058 0.000 0.276 186 L C 0.676 177.272 176.870 -0.456 0.000 1.212 186 L CA 0.435 54.844 54.840 -0.718 0.000 0.893 186 L CB 0.099 42.028 42.059 -0.216 0.000 1.138 186 L HN 0.537 nan 8.230 nan 0.000 0.491 187 K N 4.170 124.374 120.400 -0.327 0.000 2.350 187 K HA 0.478 4.763 4.320 -0.058 0.000 0.279 187 K C -0.700 175.813 176.600 -0.145 0.000 1.027 187 K CA -0.109 56.035 56.287 -0.239 0.000 0.969 187 K CB 0.547 32.955 32.500 -0.153 0.000 0.954 187 K HN 0.792 nan 8.250 nan 0.000 0.474 188 A N 3.364 126.101 122.820 -0.138 0.000 2.304 188 A HA 0.678 4.963 4.320 -0.058 0.000 0.323 188 A C 0.073 177.619 177.584 -0.063 0.000 1.195 188 A CA 0.216 52.200 52.037 -0.088 0.000 0.826 188 A CB 0.799 19.745 19.000 -0.089 0.000 1.184 188 A HN 1.017 nan 8.150 nan 0.000 0.496 189 G N 0.000 108.776 108.800 -0.040 0.000 5.446 189 G HA2 0.000 3.925 3.960 -0.058 0.000 0.244 189 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 189 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925