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 1ivq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.097 177.300 -0.339 0.000 1.155 1 P CA 0.000 62.963 63.100 -0.228 0.000 0.800 1 P CB 0.000 31.519 31.700 -0.302 0.000 0.726 2 Q N -0.847 118.699 119.800 -0.423 0.000 2.162 2 Q HA 0.835 5.176 4.340 0.002 0.000 0.197 2 Q C -0.633 174.878 176.000 -0.814 0.000 1.013 2 Q CA -0.182 55.408 55.803 -0.354 0.000 1.040 2 Q CB 0.791 29.424 28.738 -0.174 0.000 1.114 2 Q HN 0.388 nan 8.270 nan 0.000 0.547 3 F N -1.918 118.045 119.950 0.022 0.000 2.789 3 F HA 0.651 5.179 4.527 0.002 0.000 0.319 3 F C 0.061 175.884 175.800 0.038 0.000 1.168 3 F CA -0.751 57.268 58.000 0.032 0.000 0.934 3 F CB 2.012 41.026 39.000 0.022 0.000 1.375 3 F HN 0.495 nan 8.300 nan 0.000 0.480 4 S N 0.569 116.434 115.700 0.275 0.000 2.593 4 S HA 0.594 5.066 4.470 0.002 0.000 0.297 4 S C 0.177 174.817 174.600 0.067 0.000 1.112 4 S CA -0.609 57.700 58.200 0.182 0.000 1.043 4 S CB 1.204 64.649 63.200 0.408 0.000 1.054 4 S HN 0.523 nan 8.310 nan 0.000 0.516 5 L N 1.109 122.240 121.223 -0.153 0.000 2.700 5 L HA 0.221 4.563 4.340 0.002 0.000 0.234 5 L C 0.711 177.454 176.870 -0.211 0.000 1.156 5 L CA -0.001 54.730 54.840 -0.183 0.000 0.946 5 L CB -0.114 41.829 42.059 -0.194 0.000 1.216 5 L HN 0.727 nan 8.230 nan 0.000 0.493 6 W N 1.192 122.506 121.300 0.024 0.000 2.413 6 W HA -0.080 4.580 4.660 0.000 0.000 0.315 6 W C 1.812 178.337 176.519 0.009 0.000 1.186 6 W CA 0.472 57.827 57.345 0.015 0.000 1.326 6 W CB -0.172 29.299 29.460 0.017 0.000 1.153 6 W HN -0.051 nan 8.180 nan 0.000 0.489 7 K N 2.063 122.622 120.400 0.265 0.000 2.383 7 K HA 0.183 4.504 4.320 0.002 0.000 0.286 7 K C -0.135 176.501 176.600 0.060 0.000 1.051 7 K CA -0.546 55.821 56.287 0.133 0.000 0.974 7 K CB -0.029 32.536 32.500 0.107 0.000 0.968 7 K HN 0.214 nan 8.250 nan 0.000 0.475 8 R N 4.634 125.155 120.500 0.035 0.000 2.484 8 R HA 0.025 4.366 4.340 0.002 0.000 0.293 8 R C -1.576 174.711 176.300 -0.021 0.000 1.023 8 R CA -0.915 55.185 56.100 -0.000 0.000 1.037 8 R CB 0.488 30.785 30.300 -0.005 0.000 0.951 8 R HN 0.571 nan 8.270 nan 0.000 0.418 9 P HA -0.017 nan 4.420 nan 0.000 0.235 9 P C -0.875 176.372 177.300 -0.087 0.000 1.670 9 P CA 0.134 63.197 63.100 -0.061 0.000 1.017 9 P CB -0.032 31.637 31.700 -0.051 0.000 1.945 10 V N 1.894 121.754 119.914 -0.091 0.000 2.407 10 V HA 0.303 4.424 4.120 0.002 0.000 0.278 10 V C 0.700 176.708 176.094 -0.142 0.000 1.037 10 V CA -0.440 61.791 62.300 -0.115 0.000 0.900 10 V CB 1.936 33.706 31.823 -0.089 0.000 0.983 10 V HN 0.089 nan 8.190 nan 0.000 0.459 11 V N 3.627 123.429 119.914 -0.186 0.000 3.141 11 V HA 0.632 4.754 4.120 0.002 0.000 0.312 11 V C -0.037 175.918 176.094 -0.231 0.000 1.157 11 V CA -0.375 61.803 62.300 -0.204 0.000 1.041 11 V CB 3.246 34.937 31.823 -0.221 0.000 1.071 11 V HN 0.957 nan 8.190 nan 0.000 0.441 12 T N 2.261 116.682 114.554 -0.223 0.000 2.895 12 T HA 0.867 5.219 4.350 0.002 0.000 0.283 12 T C -0.473 174.049 174.700 -0.297 0.000 1.014 12 T CA -0.237 61.718 62.100 -0.242 0.000 1.037 12 T CB 1.629 70.373 68.868 -0.206 0.000 1.006 12 T HN 1.088 nan 8.240 nan 0.000 0.468 13 A N 1.597 124.236 122.820 -0.303 0.000 2.572 13 A HA 0.708 5.029 4.320 0.002 0.000 0.295 13 A C -2.004 175.462 177.584 -0.196 0.000 1.072 13 A CA -0.861 51.027 52.037 -0.248 0.000 0.691 13 A CB 1.110 20.011 19.000 -0.165 0.000 1.291 13 A HN 0.719 nan 8.150 nan 0.000 0.404 14 Y N 1.253 121.575 120.300 0.036 0.000 2.385 14 Y HA 0.437 4.988 4.550 0.003 0.000 0.341 14 Y C 0.228 176.162 175.900 0.057 0.000 0.965 14 Y CA -0.954 57.163 58.100 0.029 0.000 1.180 14 Y CB 0.937 39.408 38.460 0.018 0.000 1.139 14 Y HN 0.412 nan 8.280 nan 0.000 0.502 15 I N 4.055 124.750 120.570 0.208 0.000 2.276 15 I HA 0.123 4.295 4.170 0.002 0.000 0.290 15 I C 0.110 176.278 176.117 0.085 0.000 1.109 15 I CA -0.216 61.172 61.300 0.146 0.000 1.229 15 I CB 0.173 38.255 38.000 0.136 0.000 1.452 15 I HN 0.687 nan 8.210 nan 0.000 0.497 16 E N 4.484 124.729 120.200 0.074 0.000 2.320 16 E HA -0.252 4.099 4.350 0.002 0.000 0.234 16 E C 1.079 177.683 176.600 0.007 0.000 1.183 16 E CA 0.594 57.010 56.400 0.027 0.000 0.713 16 E CB -1.095 28.600 29.700 -0.008 0.000 1.226 16 E HN 1.173 nan 8.360 nan 0.000 0.382 17 G N 0.153 108.967 108.800 0.022 0.000 2.179 17 G HA2 -0.355 3.606 3.960 0.002 0.000 0.260 17 G HA3 -0.355 3.606 3.960 0.002 0.000 0.260 17 G C 0.087 174.957 174.900 -0.050 0.000 0.977 17 G CA 0.640 45.691 45.100 -0.082 0.000 0.641 17 G HN 0.358 nan 8.290 nan 0.000 0.533 18 Q N 1.474 121.319 119.800 0.074 0.000 2.278 18 Q HA 0.452 4.793 4.340 0.002 0.000 0.257 18 Q C -2.421 173.728 176.000 0.249 0.000 0.928 18 Q CA -2.097 53.765 55.803 0.099 0.000 0.932 18 Q CB 2.071 30.839 28.738 0.049 0.000 1.221 18 Q HN 0.245 nan 8.270 nan 0.000 0.434 19 P HA 0.002 nan 4.420 nan 0.000 0.267 19 P C -0.797 176.550 177.300 0.078 0.000 1.209 19 P CA 0.186 63.456 63.100 0.283 0.000 0.763 19 P CB 0.759 32.613 31.700 0.258 0.000 0.816 20 V N 3.865 123.776 119.914 -0.005 0.000 2.656 20 V HA 0.274 4.396 4.120 0.002 0.000 0.307 20 V C 0.228 176.241 176.094 -0.136 0.000 1.051 20 V CA -0.713 61.558 62.300 -0.048 0.000 0.893 20 V CB 2.123 33.934 31.823 -0.020 0.000 0.999 20 V HN 0.503 nan 8.190 nan 0.000 0.426 21 E N 3.266 123.391 120.200 -0.126 0.000 2.146 21 E HA 0.602 4.953 4.350 0.002 0.000 0.282 21 E C -0.804 175.670 176.600 -0.210 0.000 0.989 21 E CA -0.369 55.933 56.400 -0.164 0.000 0.799 21 E CB 1.658 31.291 29.700 -0.112 0.000 1.088 21 E HN 0.641 nan 8.360 nan 0.000 0.397 22 V N 2.605 122.329 119.914 -0.318 0.000 3.074 22 V HA 0.652 4.773 4.120 0.002 0.000 0.314 22 V C -1.400 174.520 176.094 -0.291 0.000 1.117 22 V CA -1.142 60.926 62.300 -0.387 0.000 1.014 22 V CB 1.755 33.079 31.823 -0.831 0.000 1.057 22 V HN 0.622 nan 8.190 nan 0.000 0.438 23 L N 3.624 124.725 121.223 -0.203 0.000 2.298 23 L HA 0.563 4.905 4.340 0.002 0.000 0.284 23 L C -0.485 176.349 176.870 -0.059 0.000 1.013 23 L CA -0.342 54.430 54.840 -0.114 0.000 0.824 23 L CB 1.079 43.099 42.059 -0.065 0.000 1.221 23 L HN 0.743 nan 8.230 nan 0.000 0.418 24 L N 4.995 126.187 121.223 -0.050 0.000 2.536 24 L HA 0.201 4.542 4.340 0.002 0.000 0.282 24 L C -0.212 176.665 176.870 0.012 0.000 1.147 24 L CA 0.080 54.927 54.840 0.011 0.000 0.936 24 L CB -0.240 41.810 42.059 -0.015 0.000 1.279 24 L HN 0.615 nan 8.230 nan 0.000 0.461 25 D N 2.768 123.190 120.400 0.036 0.000 2.485 25 D HA 0.058 4.699 4.640 0.002 0.000 0.221 25 D C 0.870 177.183 176.300 0.023 0.000 1.112 25 D CA -0.309 53.705 54.000 0.023 0.000 0.911 25 D CB 1.111 41.927 40.800 0.028 0.000 1.019 25 D HN 0.466 nan 8.370 nan 0.000 0.516 26 T N 0.660 115.221 114.554 0.011 0.000 3.467 26 T HA 0.450 4.801 4.350 0.002 0.000 0.232 26 T C 0.880 175.579 174.700 -0.001 0.000 0.876 26 T CA -0.401 61.703 62.100 0.008 0.000 0.939 26 T CB -0.160 68.710 68.868 0.005 0.000 1.165 26 T HN 0.279 nan 8.240 nan 0.000 0.615 27 G N -0.386 108.412 108.800 -0.002 0.000 5.371 27 G HA2 0.529 4.490 3.960 0.002 0.000 0.208 27 G HA3 0.529 4.490 3.960 0.002 0.000 0.208 27 G C -0.239 174.654 174.900 -0.012 0.000 0.815 27 G CA -0.046 45.048 45.100 -0.009 0.000 0.735 27 G HN 0.863 nan 8.290 nan 0.000 0.284 28 A N 0.177 122.994 122.820 -0.005 0.000 2.381 28 A HA 0.637 4.959 4.320 0.002 0.000 0.299 28 A C 0.263 177.845 177.584 -0.003 0.000 1.049 28 A CA -0.411 51.623 52.037 -0.006 0.000 0.715 28 A CB 1.286 20.290 19.000 0.006 0.000 1.222 28 A HN -0.049 nan 8.150 nan 0.000 0.428 29 D N 0.834 121.229 120.400 -0.008 0.000 2.183 29 D HA -0.013 4.629 4.640 0.002 0.000 0.203 29 D C 0.146 176.442 176.300 -0.006 0.000 0.969 29 D CA 1.472 55.468 54.000 -0.006 0.000 0.842 29 D CB 0.311 41.108 40.800 -0.004 0.000 0.957 29 D HN 0.695 nan 8.370 nan 0.000 0.484 30 D N -0.399 119.998 120.400 -0.004 0.000 2.525 30 D HA 0.317 4.958 4.640 0.002 0.000 0.249 30 D C -0.571 175.736 176.300 0.011 0.000 1.072 30 D CA -0.557 53.441 54.000 -0.002 0.000 1.067 30 D CB 1.460 42.263 40.800 0.004 0.000 1.282 30 D HN -0.285 nan 8.370 nan 0.000 0.587 31 S N 0.271 115.975 115.700 0.007 0.000 2.448 31 S HA 0.465 4.937 4.470 0.002 0.000 0.320 31 S C -0.013 174.631 174.600 0.073 0.000 1.071 31 S CA -0.555 57.668 58.200 0.039 0.000 1.113 31 S CB 0.138 63.295 63.200 -0.071 0.000 0.972 31 S HN 0.220 nan 8.310 nan 0.000 0.465 32 I N 3.442 124.071 120.570 0.099 0.000 2.420 32 I HA 0.365 4.536 4.170 0.002 0.000 0.282 32 I C -0.784 175.392 176.117 0.098 0.000 1.019 32 I CA -0.667 60.683 61.300 0.084 0.000 1.130 32 I CB 1.515 39.543 38.000 0.047 0.000 1.262 32 I HN 0.238 nan 8.210 nan 0.000 0.454 33 V N 5.230 125.208 119.914 0.108 0.000 2.398 33 V HA 0.693 4.815 4.120 0.002 0.000 0.286 33 V C 0.512 176.642 176.094 0.061 0.000 1.026 33 V CA -0.554 61.801 62.300 0.092 0.000 0.868 33 V CB 1.619 33.518 31.823 0.126 0.000 0.982 33 V HN 0.789 nan 8.190 nan 0.000 0.443 34 A N 3.267 126.109 122.820 0.037 0.000 2.293 34 A HA 0.702 5.023 4.320 0.002 0.000 0.302 34 A C 1.048 178.643 177.584 0.018 0.000 1.119 34 A CA 0.114 52.166 52.037 0.025 0.000 0.823 34 A CB 0.438 19.446 19.000 0.013 0.000 1.097 34 A HN 2.071 nan 8.150 nan 0.000 0.491 35 G N 0.563 109.372 108.800 0.015 0.000 2.247 35 G HA2 -0.021 3.941 3.960 0.002 0.000 0.265 35 G HA3 -0.021 3.941 3.960 0.002 0.000 0.265 35 G C -0.114 174.788 174.900 0.003 0.000 0.861 35 G CA 1.065 46.170 45.100 0.008 0.000 1.289 35 G HN 1.987 nan 8.290 nan 0.000 0.403 36 I N -3.008 117.562 120.570 0.001 0.000 2.692 36 I HA 0.681 4.853 4.170 0.002 0.000 0.293 36 I C -0.744 175.346 176.117 -0.046 0.000 1.200 36 I CA -1.447 59.842 61.300 -0.019 0.000 1.036 36 I CB 2.282 40.270 38.000 -0.021 0.000 1.258 36 I HN -0.064 nan 8.210 nan 0.000 0.421 37 E N 5.187 125.350 120.200 -0.062 0.000 2.167 37 E HA 0.422 4.774 4.350 0.002 0.000 0.284 37 E C -0.081 176.407 176.600 -0.186 0.000 1.016 37 E CA -0.184 56.163 56.400 -0.088 0.000 0.817 37 E CB 2.047 31.720 29.700 -0.045 0.000 1.080 37 E HN 0.749 nan 8.360 nan 0.000 0.397 38 L N 1.787 122.782 121.223 -0.380 0.000 2.817 38 L HA 0.326 4.667 4.340 0.002 0.000 0.248 38 L C 1.034 177.672 176.870 -0.388 0.000 1.133 38 L CA 0.231 54.708 54.840 -0.604 0.000 0.935 38 L CB 0.495 41.961 42.059 -0.988 0.000 1.266 38 L HN 0.717 nan 8.230 nan 0.000 0.535 39 G N 0.268 109.005 108.800 -0.105 0.000 2.265 39 G HA2 -0.180 3.781 3.960 0.002 0.000 0.246 39 G HA3 -0.180 3.781 3.960 0.002 0.000 0.246 39 G C -0.501 174.626 174.900 0.378 0.000 1.299 39 G CA -0.197 44.980 45.100 0.128 0.000 1.117 39 G HN -0.024 nan 8.290 nan 0.000 0.485 40 N N 0.501 119.414 118.700 0.355 0.000 2.171 40 N HA 0.064 4.806 4.740 0.002 0.000 0.212 40 N C 0.820 176.444 175.510 0.190 0.000 1.184 40 N CA -0.251 53.021 53.050 0.370 0.000 0.888 40 N CB 0.566 39.156 38.487 0.173 0.000 1.038 40 N HN 0.300 nan 8.380 nan 0.000 0.517 41 N N 1.441 120.284 118.700 0.239 0.000 2.362 41 N HA -0.008 4.733 4.740 0.002 0.000 0.211 41 N C 0.159 175.670 175.510 0.000 0.000 1.170 41 N CA -0.132 52.964 53.050 0.076 0.000 0.828 41 N CB -0.110 38.454 38.487 0.129 0.000 1.034 41 N HN 0.351 nan 8.380 nan 0.000 0.475 42 Y N -0.948 119.271 120.300 -0.135 0.000 2.390 42 Y HA 0.429 4.981 4.550 0.003 0.000 0.428 42 Y C 0.637 176.390 175.900 -0.246 0.000 1.338 42 Y CA -1.036 56.776 58.100 -0.480 0.000 1.977 42 Y CB -0.068 37.966 38.460 -0.711 0.000 1.730 42 Y HN -0.061 nan 8.280 nan 0.000 0.674 43 S N 0.824 116.517 115.700 -0.013 0.000 2.365 43 S HA 0.241 4.712 4.470 0.002 0.000 0.319 43 S C -3.339 171.292 174.600 0.052 0.000 0.851 43 S CA -1.187 57.000 58.200 -0.022 0.000 0.875 43 S CB 0.066 63.214 63.200 -0.087 0.000 1.190 43 S HN 0.594 nan 8.310 nan 0.000 0.448 44 P HA 0.301 nan 4.420 nan 0.000 0.264 44 P C -0.439 176.877 177.300 0.026 0.000 1.183 44 P CA 0.104 63.240 63.100 0.061 0.000 0.763 44 P CB 0.504 32.246 31.700 0.071 0.000 0.807 45 K N 2.268 122.681 120.400 0.020 0.000 2.283 45 K HA 0.726 5.047 4.320 0.002 0.000 0.257 45 K C -0.856 175.772 176.600 0.046 0.000 1.066 45 K CA -0.815 55.489 56.287 0.027 0.000 0.891 45 K CB 1.428 33.940 32.500 0.021 0.000 1.438 45 K HN 0.328 nan 8.250 nan 0.000 0.464 46 I N 1.906 122.517 120.570 0.069 0.000 2.499 46 I HA 0.390 4.562 4.170 0.002 0.000 0.288 46 I C -0.971 175.233 176.117 0.146 0.000 1.048 46 I CA -1.245 60.127 61.300 0.121 0.000 1.062 46 I CB 1.892 39.976 38.000 0.140 0.000 1.238 46 I HN 0.263 nan 8.210 nan 0.000 0.426 47 V N 1.871 121.857 119.914 0.120 0.000 2.628 47 V HA 0.967 5.088 4.120 0.002 0.000 0.306 47 V C 0.134 176.158 176.094 -0.118 0.000 1.045 47 V CA -0.465 61.852 62.300 0.028 0.000 0.905 47 V CB 1.472 33.293 31.823 -0.004 0.000 0.997 47 V HN 0.801 nan 8.190 nan 0.000 0.436 48 G N 1.041 109.613 108.800 -0.380 0.000 2.400 48 G HA2 0.805 4.766 3.960 0.002 0.000 0.333 48 G HA3 0.805 4.766 3.960 0.002 0.000 0.333 48 G C -0.199 174.399 174.900 -0.504 0.000 1.143 48 G CA -0.153 44.320 45.100 -1.045 0.000 0.914 48 G HN 1.388 nan 8.290 nan 0.000 0.480 49 G N -0.251 108.263 108.800 -0.476 0.000 3.058 49 G HA2 0.428 4.390 3.960 0.002 0.000 0.282 49 G HA3 0.428 4.390 3.960 0.002 0.000 0.282 49 G C 0.586 175.371 174.900 -0.193 0.000 1.248 49 G CA -0.435 44.524 45.100 -0.236 0.000 0.822 49 G HN 0.567 nan 8.290 nan 0.000 0.579 50 I N 0.089 120.592 120.570 -0.111 0.000 2.277 50 I HA 0.098 4.270 4.170 0.002 0.000 0.243 50 I C 2.524 178.611 176.117 -0.050 0.000 1.094 50 I CA 1.726 62.983 61.300 -0.070 0.000 1.393 50 I CB 0.094 38.068 38.000 -0.044 0.000 1.078 50 I HN 0.530 nan 8.210 nan 0.000 0.417 51 G N -0.305 108.469 108.800 -0.044 0.000 2.650 51 G HA2 0.373 4.335 3.960 0.002 0.000 0.214 51 G HA3 0.373 4.335 3.960 0.002 0.000 0.214 51 G C 0.602 175.502 174.900 0.001 0.000 1.136 51 G CA 0.645 45.735 45.100 -0.016 0.000 0.789 51 G HN 0.636 nan 8.290 nan 0.000 0.536 52 G N -1.281 107.499 108.800 -0.033 0.000 2.404 52 G HA2 0.354 4.315 3.960 0.002 0.000 0.253 52 G HA3 0.354 4.315 3.960 0.002 0.000 0.253 52 G C -1.762 173.062 174.900 -0.127 0.000 1.253 52 G CA -1.062 44.062 45.100 0.040 0.000 0.917 52 G HN 0.042 nan 8.290 nan 0.000 0.480 53 F N 1.053 121.005 119.950 0.003 0.000 2.482 53 F HA 0.730 5.258 4.527 0.002 0.000 0.331 53 F C 0.660 176.462 175.800 0.003 0.000 1.115 53 F CA -0.676 57.326 58.000 0.003 0.000 0.955 53 F CB 1.963 40.965 39.000 0.002 0.000 1.136 53 F HN 0.577 nan 8.300 nan 0.000 0.452 54 I N 0.643 121.281 120.570 0.112 0.000 2.603 54 I HA 0.605 4.776 4.170 0.002 0.000 0.300 54 I C -0.875 175.294 176.117 0.086 0.000 1.017 54 I CA -0.873 60.474 61.300 0.078 0.000 1.098 54 I CB 1.815 39.833 38.000 0.029 0.000 1.279 54 I HN 0.325 nan 8.210 nan 0.000 0.437 55 N N 3.510 122.248 118.700 0.064 0.000 2.499 55 N HA 0.445 5.187 4.740 0.002 0.000 0.281 55 N C -0.405 175.123 175.510 0.030 0.000 1.098 55 N CA -0.033 53.047 53.050 0.049 0.000 0.979 55 N CB 1.763 40.271 38.487 0.034 0.000 1.121 55 N HN 0.894 nan 8.380 nan 0.000 0.466 56 T N -1.639 112.930 114.554 0.025 0.000 2.865 56 T HA 0.588 4.939 4.350 0.002 0.000 0.294 56 T C -0.560 174.131 174.700 -0.016 0.000 1.119 56 T CA -0.878 61.228 62.100 0.010 0.000 1.007 56 T CB 0.984 69.868 68.868 0.026 0.000 1.225 56 T HN 0.188 nan 8.240 nan 0.000 0.515 57 L N 1.541 122.734 121.223 -0.051 0.000 2.318 57 L HA 0.470 4.812 4.340 0.002 0.000 0.277 57 L C 0.237 176.976 176.870 -0.218 0.000 1.008 57 L CA -0.696 54.052 54.840 -0.153 0.000 0.846 57 L CB 1.381 43.264 42.059 -0.292 0.000 1.220 57 L HN 0.829 nan 8.230 nan 0.000 0.423 58 E N 3.111 123.201 120.200 -0.183 0.000 2.290 58 E HA 0.229 4.580 4.350 0.002 0.000 0.277 58 E C -1.626 174.803 176.600 -0.285 0.000 1.035 58 E CA -0.303 56.011 56.400 -0.143 0.000 0.873 58 E CB 0.666 30.336 29.700 -0.051 0.000 1.029 58 E HN 0.314 nan 8.360 nan 0.000 0.419 59 Y N 3.377 123.719 120.300 0.070 0.000 2.338 59 Y HA 0.343 4.894 4.550 0.002 0.000 0.333 59 Y C -0.029 175.888 175.900 0.028 0.000 0.968 59 Y CA -0.966 57.170 58.100 0.059 0.000 1.123 59 Y CB 1.487 39.983 38.460 0.061 0.000 1.165 59 Y HN 0.236 nan 8.280 nan 0.000 0.452 60 K N 1.816 122.309 120.400 0.156 0.000 2.156 60 K HA 0.294 4.616 4.320 0.002 0.000 0.250 60 K C 0.063 176.706 176.600 0.071 0.000 0.955 60 K CA -0.895 55.441 56.287 0.081 0.000 0.855 60 K CB 1.194 33.719 32.500 0.043 0.000 1.101 60 K HN 0.708 nan 8.250 nan 0.000 0.434 61 N N 0.093 118.815 118.700 0.037 0.000 2.714 61 N HA -0.167 4.574 4.740 0.002 0.000 0.250 61 N C -0.513 175.013 175.510 0.025 0.000 1.117 61 N CA 0.378 53.442 53.050 0.023 0.000 0.719 61 N CB -0.874 37.625 38.487 0.021 0.000 1.081 61 N HN 0.272 nan 8.380 nan 0.000 0.557 62 V N 1.188 121.120 119.914 0.031 0.000 2.763 62 V HA 0.198 4.319 4.120 0.002 0.000 0.306 62 V C 1.186 177.285 176.094 0.007 0.000 1.059 62 V CA 0.930 63.243 62.300 0.021 0.000 1.138 62 V CB 1.048 32.885 31.823 0.024 0.000 0.940 62 V HN 0.385 nan 8.190 nan 0.000 0.489 63 E N 5.739 125.947 120.200 0.013 0.000 2.152 63 E HA 0.579 4.931 4.350 0.002 0.000 0.285 63 E C -0.650 175.974 176.600 0.040 0.000 1.043 63 E CA -0.286 56.126 56.400 0.021 0.000 0.839 63 E CB 0.659 30.373 29.700 0.023 0.000 1.069 63 E HN 0.623 nan 8.360 nan 0.000 0.399 64 I N 1.574 122.167 120.570 0.039 0.000 2.545 64 I HA 0.408 4.579 4.170 0.002 0.000 0.292 64 I C -0.042 176.128 176.117 0.087 0.000 1.040 64 I CA -0.735 60.610 61.300 0.075 0.000 1.068 64 I CB 2.588 40.596 38.000 0.013 0.000 1.251 64 I HN 0.598 nan 8.210 nan 0.000 0.424 65 E N 5.256 125.533 120.200 0.128 0.000 2.220 65 E HA 0.639 4.990 4.350 0.002 0.000 0.256 65 E C -1.888 174.759 176.600 0.078 0.000 0.881 65 E CA -0.423 56.042 56.400 0.109 0.000 0.766 65 E CB 2.529 32.319 29.700 0.151 0.000 1.187 65 E HN 0.397 nan 8.360 nan 0.000 0.419 66 V N 5.603 125.559 119.914 0.071 0.000 2.932 66 V HA 0.276 4.397 4.120 0.002 0.000 0.307 66 V C -0.080 176.023 176.094 0.015 0.000 1.147 66 V CA -0.608 61.717 62.300 0.043 0.000 0.951 66 V CB 1.717 33.652 31.823 0.186 0.000 1.031 66 V HN 0.924 nan 8.190 nan 0.000 0.426 67 L N 6.026 127.227 121.223 -0.037 0.000 3.739 67 L HA -0.207 4.135 4.340 0.002 0.000 0.442 67 L C 1.057 177.926 176.870 -0.002 0.000 1.241 67 L CA 1.124 55.941 54.840 -0.037 0.000 0.819 67 L CB -1.358 40.676 42.059 -0.041 0.000 1.679 67 L HN 1.043 nan 8.230 nan 0.000 0.889 68 N N -0.248 118.450 118.700 -0.002 0.000 2.725 68 N HA -0.181 4.560 4.740 0.002 0.000 0.249 68 N C 0.097 175.626 175.510 0.031 0.000 1.103 68 N CA 1.545 54.607 53.050 0.019 0.000 0.707 68 N CB -0.139 38.360 38.487 0.021 0.000 1.043 68 N HN 0.581 nan 8.380 nan 0.000 0.553 69 K N 0.306 120.727 120.400 0.034 0.000 2.371 69 K HA 0.341 4.662 4.320 0.002 0.000 0.251 69 K C -0.795 175.832 176.600 0.044 0.000 0.934 69 K CA -0.587 55.723 56.287 0.038 0.000 0.798 69 K CB 1.743 34.264 32.500 0.036 0.000 1.204 69 K HN -0.170 nan 8.250 nan 0.000 0.427 70 K N 1.451 121.874 120.400 0.038 0.000 2.206 70 K HA 0.604 4.926 4.320 0.002 0.000 0.264 70 K C -0.754 175.861 176.600 0.025 0.000 0.967 70 K CA -0.818 55.492 56.287 0.039 0.000 0.844 70 K CB 1.818 34.339 32.500 0.036 0.000 1.099 70 K HN 0.391 nan 8.250 nan 0.000 0.441 71 V N 2.248 122.173 119.914 0.018 0.000 3.120 71 V HA 0.508 4.629 4.120 0.002 0.000 0.303 71 V C -1.192 174.896 176.094 -0.011 0.000 1.238 71 V CA -1.021 61.278 62.300 -0.002 0.000 1.008 71 V CB 2.688 34.503 31.823 -0.014 0.000 1.064 71 V HN 0.801 nan 8.190 nan 0.000 0.434 72 R N 2.135 122.624 120.500 -0.018 0.000 2.388 72 R HA 0.838 5.179 4.340 0.002 0.000 0.314 72 R C -0.631 175.648 176.300 -0.034 0.000 0.959 72 R CA -0.203 55.886 56.100 -0.018 0.000 0.851 72 R CB 1.897 32.195 30.300 -0.003 0.000 1.168 72 R HN 0.875 nan 8.270 nan 0.000 0.472 73 A N 1.535 124.321 122.820 -0.057 0.000 2.485 73 A HA 0.599 4.920 4.320 0.002 0.000 0.292 73 A C -0.525 177.027 177.584 -0.052 0.000 1.147 73 A CA -0.689 51.304 52.037 -0.072 0.000 0.750 73 A CB 1.688 20.604 19.000 -0.140 0.000 1.331 73 A HN 0.454 nan 8.150 nan 0.000 0.419 74 T N 2.058 116.589 114.554 -0.038 0.000 2.799 74 T HA 0.363 4.714 4.350 0.002 0.000 0.296 74 T C -0.033 174.662 174.700 -0.009 0.000 0.947 74 T CA 0.501 62.601 62.100 -0.000 0.000 1.141 74 T CB -0.331 68.541 68.868 0.006 0.000 0.891 74 T HN 0.341 nan 8.240 nan 0.000 0.533 75 I N 4.135 124.734 120.570 0.049 0.000 2.412 75 I HA 0.412 4.583 4.170 0.002 0.000 0.296 75 I C 0.120 176.329 176.117 0.153 0.000 0.987 75 I CA -0.765 60.579 61.300 0.073 0.000 1.180 75 I CB 1.743 39.785 38.000 0.070 0.000 1.340 75 I HN 0.561 nan 8.210 nan 0.000 0.455 76 M N 5.362 125.036 119.600 0.124 0.000 2.243 76 M HA 0.286 4.768 4.480 0.002 0.000 0.324 76 M C -0.046 176.337 176.300 0.137 0.000 1.031 76 M CA -0.666 54.708 55.300 0.124 0.000 0.949 76 M CB 2.069 34.709 32.600 0.067 0.000 1.615 76 M HN 0.596 nan 8.290 nan 0.000 0.430 77 T N 0.268 114.923 114.554 0.169 0.000 2.907 77 T HA 0.925 5.276 4.350 0.002 0.000 0.284 77 T C 0.116 174.860 174.700 0.073 0.000 1.004 77 T CA -0.376 61.805 62.100 0.135 0.000 1.063 77 T CB 1.959 70.939 68.868 0.187 0.000 0.992 77 T HN 0.942 nan 8.240 nan 0.000 0.483 78 G N 1.022 109.853 108.800 0.052 0.000 2.348 78 G HA2 0.330 4.292 3.960 0.002 0.000 0.296 78 G HA3 0.330 4.292 3.960 0.002 0.000 0.296 78 G C -1.530 173.383 174.900 0.021 0.000 1.258 78 G CA -0.634 44.484 45.100 0.030 0.000 0.868 78 G HN 0.706 nan 8.290 nan 0.000 0.488 79 D N 0.452 120.861 120.400 0.015 0.000 3.168 79 D HA 0.424 5.065 4.640 0.002 0.000 0.255 79 D C 0.623 176.927 176.300 0.007 0.000 1.314 79 D CA 0.105 54.111 54.000 0.010 0.000 0.900 79 D CB 0.181 40.987 40.800 0.009 0.000 1.072 79 D HN 0.420 nan 8.370 nan 0.000 0.487 80 T N -0.154 114.405 114.554 0.009 0.000 2.889 80 T HA 0.234 4.585 4.350 0.002 0.000 0.291 80 T C -1.279 173.421 174.700 -0.001 0.000 0.995 80 T CA -1.737 60.365 62.100 0.003 0.000 1.092 80 T CB 1.337 70.211 68.868 0.010 0.000 0.954 80 T HN 0.048 nan 8.240 nan 0.000 0.506 81 P HA 0.255 nan 4.420 nan 0.000 0.229 81 P C 0.166 177.460 177.300 -0.011 0.000 1.160 81 P CA 0.584 63.680 63.100 -0.008 0.000 0.777 81 P CB 0.330 32.024 31.700 -0.010 0.000 0.814 82 I N -0.339 120.224 120.570 -0.011 0.000 2.722 82 I HA 0.219 4.390 4.170 0.002 0.000 0.292 82 I C -1.260 174.849 176.117 -0.013 0.000 1.267 82 I CA -1.039 60.251 61.300 -0.017 0.000 1.036 82 I CB 2.183 40.170 38.000 -0.021 0.000 1.281 82 I HN -0.321 nan 8.210 nan 0.000 0.423 83 N N 7.936 126.623 118.700 -0.022 0.000 2.475 83 N HA 0.372 5.113 4.740 0.002 0.000 0.267 83 N C -0.659 174.839 175.510 -0.020 0.000 1.169 83 N CA 0.156 53.198 53.050 -0.013 0.000 0.947 83 N CB 0.702 39.166 38.487 -0.038 0.000 1.061 83 N HN 0.472 nan 8.380 nan 0.000 0.466 84 I N -2.097 118.504 120.570 0.052 0.000 2.689 84 I HA 0.557 4.728 4.170 0.002 0.000 0.299 84 I C -1.125 175.170 176.117 0.297 0.000 1.059 84 I CA -0.922 60.433 61.300 0.091 0.000 1.055 84 I CB 1.648 39.684 38.000 0.059 0.000 1.243 84 I HN 0.008 nan 8.210 nan 0.000 0.425 85 F N 3.817 123.755 119.950 -0.021 0.000 2.307 85 F HA 0.593 5.121 4.527 0.002 0.000 0.369 85 F C 1.019 176.809 175.800 -0.016 0.000 1.076 85 F CA -1.127 56.863 58.000 -0.017 0.000 1.149 85 F CB 1.095 40.081 39.000 -0.024 0.000 1.410 85 F HN 0.749 nan 8.300 nan 0.000 0.481 86 G N 2.917 111.779 108.800 0.103 0.000 2.590 86 G HA2 0.022 3.983 3.960 0.002 0.000 0.276 86 G HA3 0.022 3.983 3.960 0.002 0.000 0.276 86 G C 1.045 175.955 174.900 0.016 0.000 1.337 86 G CA -0.503 44.622 45.100 0.040 0.000 1.030 86 G HN 0.632 nan 8.290 nan 0.000 0.534 87 R N 0.319 120.822 120.500 0.004 0.000 2.316 87 R HA -0.060 4.282 4.340 0.002 0.000 0.202 87 R C 2.092 178.381 176.300 -0.019 0.000 1.029 87 R CA 0.841 56.939 56.100 -0.002 0.000 1.018 87 R CB -0.059 30.241 30.300 -0.000 0.000 0.888 87 R HN 0.669 nan 8.270 nan 0.000 0.471 88 N N 0.798 119.476 118.700 -0.036 0.000 2.512 88 N HA -0.122 4.620 4.740 0.002 0.000 0.183 88 N C 1.306 176.768 175.510 -0.080 0.000 1.073 88 N CA 1.114 54.133 53.050 -0.051 0.000 0.911 88 N CB 0.148 38.603 38.487 -0.053 0.000 0.964 88 N HN 0.307 nan 8.380 nan 0.000 0.447 89 I N -0.552 119.955 120.570 -0.105 0.000 4.032 89 I HA 0.034 4.205 4.170 0.002 0.000 0.313 89 I C 1.233 177.318 176.117 -0.055 0.000 1.272 89 I CA -0.045 61.168 61.300 -0.145 0.000 1.307 89 I CB 0.256 38.040 38.000 -0.361 0.000 1.155 89 I HN -0.088 nan 8.210 nan 0.000 0.431 90 L N 0.894 122.104 121.223 -0.021 0.000 2.141 90 L HA -0.142 4.199 4.340 0.002 0.000 0.209 90 L C 2.791 179.663 176.870 0.004 0.000 1.094 90 L CA 2.289 57.136 54.840 0.012 0.000 0.763 90 L CB -1.267 40.809 42.059 0.028 0.000 0.908 90 L HN 0.370 nan 8.230 nan 0.000 0.437 91 T N -3.683 110.866 114.554 -0.007 0.000 2.812 91 T HA -0.086 4.266 4.350 0.002 0.000 0.264 91 T C 1.993 176.690 174.700 -0.004 0.000 1.042 91 T CA 0.911 63.008 62.100 -0.004 0.000 1.140 91 T CB -0.506 68.357 68.868 -0.009 0.000 0.870 91 T HN 0.194 nan 8.240 nan 0.000 0.445 92 A N 1.632 124.443 122.820 -0.015 0.000 1.877 92 A HA 0.162 4.483 4.320 0.002 0.000 0.216 92 A C 2.412 179.993 177.584 -0.004 0.000 1.186 92 A CA 1.422 53.449 52.037 -0.017 0.000 0.620 92 A CB -1.054 17.923 19.000 -0.039 0.000 0.822 92 A HN 0.527 nan 8.150 nan 0.000 0.443 93 L N -1.152 120.072 121.223 0.002 0.000 2.376 93 L HA 0.064 4.405 4.340 0.002 0.000 0.219 93 L C 1.609 178.495 176.870 0.027 0.000 1.133 93 L CA 0.662 55.514 54.840 0.020 0.000 0.816 93 L CB -0.255 41.824 42.059 0.032 0.000 0.933 93 L HN 0.655 nan 8.230 nan 0.000 0.449 94 G N 0.125 108.938 108.800 0.021 0.000 2.198 94 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 94 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 94 G C 0.227 175.147 174.900 0.033 0.000 1.042 94 G CA -0.030 45.084 45.100 0.024 0.000 0.791 94 G HN 0.216 nan 8.290 nan 0.000 0.502 95 M N 0.576 120.198 119.600 0.036 0.000 2.255 95 M HA 0.530 5.011 4.480 0.002 0.000 0.336 95 M C 0.814 177.135 176.300 0.035 0.000 1.135 95 M CA 0.330 55.658 55.300 0.046 0.000 1.145 95 M CB 1.473 34.103 32.600 0.050 0.000 1.473 95 M HN 0.708 nan 8.290 nan 0.000 0.462 96 S N 2.151 117.876 115.700 0.040 0.000 2.588 96 S HA 0.643 5.115 4.470 0.002 0.000 0.275 96 S C -1.243 173.376 174.600 0.031 0.000 1.130 96 S CA -1.099 57.118 58.200 0.028 0.000 0.855 96 S CB 1.907 65.120 63.200 0.021 0.000 1.116 96 S HN 0.725 nan 8.310 nan 0.000 0.472 97 L N 2.776 124.011 121.223 0.019 0.000 2.276 97 L HA 0.542 4.884 4.340 0.002 0.000 0.286 97 L C -0.918 175.956 176.870 0.005 0.000 1.024 97 L CA -0.240 54.607 54.840 0.012 0.000 0.826 97 L CB 0.286 42.348 42.059 0.004 0.000 1.211 97 L HN 0.906 nan 8.230 nan 0.000 0.422 98 N N 4.500 123.202 118.700 0.004 0.000 2.362 98 N HA 0.654 5.395 4.740 0.002 0.000 0.299 98 N C -1.185 174.319 175.510 -0.009 0.000 1.170 98 N CA -0.717 52.332 53.050 -0.002 0.000 0.825 98 N CB 3.009 41.497 38.487 0.001 0.000 1.299 98 N HN 0.391 nan 8.380 nan 0.000 0.502 99 L N 0.000 121.217 121.223 -0.010 0.000 2.949 99 L HA 0.000 4.341 4.340 0.002 0.000 0.249 99 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 99 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502