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 3chb_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPRAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.707 174.700 0.012 0.000 1.109 1 T CA 0.000 62.108 62.100 0.014 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 P HA 0.406 nan 4.420 nan 0.000 0.274 2 P C -0.154 177.152 177.300 0.011 0.000 1.237 2 P CA -0.414 62.694 63.100 0.013 0.000 0.793 2 P CB 1.145 32.858 31.700 0.022 0.000 0.977 3 Q N 0.287 120.090 119.800 0.005 0.000 2.247 3 Q HA 0.096 4.435 4.340 -0.002 0.000 0.211 3 Q C -0.095 175.904 176.000 -0.001 0.000 0.861 3 Q CA 0.133 55.937 55.803 0.002 0.000 0.949 3 Q CB 0.273 29.011 28.738 -0.000 0.000 1.115 3 Q HN 0.660 nan 8.270 nan 0.000 0.507 4 N N -1.817 116.881 118.700 -0.002 0.000 2.927 4 N HA 0.140 4.879 4.740 -0.002 0.000 0.248 4 N C -0.094 175.409 175.510 -0.012 0.000 1.443 4 N CA -0.666 52.379 53.050 -0.009 0.000 0.870 4 N CB 0.251 38.730 38.487 -0.013 0.000 1.444 4 N HN -0.095 nan 8.380 nan 0.000 0.519 5 I N -0.441 120.116 120.570 -0.023 0.000 2.394 5 I HA -0.191 3.977 4.170 -0.002 0.000 0.251 5 I C 1.026 177.118 176.117 -0.041 0.000 1.136 5 I CA 1.486 62.764 61.300 -0.036 0.000 1.425 5 I CB -0.086 37.883 38.000 -0.052 0.000 1.079 5 I HN 0.727 nan 8.210 nan 0.000 0.425 6 T N 0.523 115.053 114.554 -0.039 0.000 2.737 6 T HA -0.158 4.191 4.350 -0.002 0.000 0.265 6 T C 1.443 176.127 174.700 -0.028 0.000 1.038 6 T CA 1.671 63.745 62.100 -0.043 0.000 1.144 6 T CB -0.273 68.570 68.868 -0.042 0.000 0.866 6 T HN 0.384 nan 8.240 nan 0.000 0.434 7 D N 0.888 121.279 120.400 -0.016 0.000 2.144 7 D HA 0.018 4.657 4.640 -0.002 0.000 0.200 7 D C 2.062 178.369 176.300 0.012 0.000 0.978 7 D CA 0.397 54.394 54.000 -0.006 0.000 0.833 7 D CB -0.457 40.340 40.800 -0.005 0.000 0.961 7 D HN 0.243 nan 8.370 nan 0.000 0.470 8 L N 0.535 121.772 121.223 0.024 0.000 2.012 8 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 8 L C 2.592 179.543 176.870 0.135 0.000 1.073 8 L CA 1.527 56.413 54.840 0.078 0.000 0.748 8 L CB -0.254 41.840 42.059 0.058 0.000 0.891 8 L HN 0.173 nan 8.230 nan 0.000 0.431 9 C N 0.195 119.520 119.300 0.043 0.000 2.413 9 C HA -0.158 4.301 4.460 -0.002 0.000 0.276 9 C C 2.912 177.943 174.990 0.068 0.000 1.248 9 C CA 0.944 59.966 59.018 0.006 0.000 1.742 9 C CB -1.307 26.378 27.740 -0.091 0.000 2.017 9 C HN 0.639 nan 8.230 nan 0.000 0.481 10 A N -0.185 122.654 122.820 0.031 0.000 2.216 10 A HA -0.038 4.281 4.320 -0.002 0.000 0.214 10 A C 1.950 179.539 177.584 0.009 0.000 1.160 10 A CA 1.273 53.319 52.037 0.014 0.000 0.725 10 A CB -0.642 18.354 19.000 -0.008 0.000 0.784 10 A HN 0.839 nan 8.150 nan 0.000 0.472 11 E N -1.626 118.571 120.200 -0.004 0.000 2.502 11 E HA 0.013 4.362 4.350 -0.002 0.000 0.194 11 E C -0.826 175.529 176.600 -0.409 0.000 1.062 11 E CA 0.155 56.436 56.400 -0.198 0.000 0.867 11 E CB 0.037 29.555 29.700 -0.304 0.000 0.888 11 E HN 0.772 nan 8.360 nan 0.000 0.510 12 Y N -0.490 119.839 120.300 0.049 0.000 2.468 12 Y HA 0.209 4.758 4.550 -0.003 0.000 0.342 12 Y C 0.338 176.328 175.900 0.150 0.000 1.021 12 Y CA -1.060 57.115 58.100 0.126 0.000 1.079 12 Y CB 1.018 39.548 38.460 0.117 0.000 1.226 12 Y HN -0.013 nan 8.280 nan 0.000 0.460 13 H N 3.429 122.656 119.070 0.262 0.000 2.683 13 H HA 0.035 4.589 4.556 -0.004 0.000 0.339 13 H C 0.332 175.803 175.328 0.237 0.000 1.081 13 H CA 0.685 56.847 56.048 0.189 0.000 1.432 13 H CB 0.462 30.317 29.762 0.154 0.000 1.462 13 H HN 0.969 nan 8.280 nan 0.000 0.557 14 N N 3.177 121.661 118.700 -0.360 0.000 2.725 14 N HA -0.204 4.535 4.740 -0.002 0.000 0.251 14 N C -0.887 174.634 175.510 0.018 0.000 1.031 14 N CA 0.570 53.483 53.050 -0.229 0.000 0.720 14 N CB -0.433 37.922 38.487 -0.219 0.000 0.930 14 N HN 0.760 nan 8.380 nan 0.000 0.543 15 T N -1.791 112.741 114.554 -0.036 0.000 2.948 15 T HA 0.617 4.966 4.350 -0.002 0.000 0.285 15 T C -0.217 174.415 174.700 -0.113 0.000 1.019 15 T CA -0.711 61.319 62.100 -0.118 0.000 1.013 15 T CB 2.221 70.944 68.868 -0.242 0.000 1.117 15 T HN 0.387 nan 8.240 nan 0.000 0.533 16 Q N 0.155 119.867 119.800 -0.147 0.000 2.482 16 Q HA 0.565 4.904 4.340 -0.002 0.000 0.286 16 Q C -1.659 174.191 176.000 -0.251 0.000 1.007 16 Q CA -1.202 54.485 55.803 -0.194 0.000 0.801 16 Q CB 1.534 30.140 28.738 -0.220 0.000 1.455 16 Q HN 0.546 nan 8.270 nan 0.000 0.398 17 I N 2.334 122.745 120.570 -0.266 0.000 2.365 17 I HA 0.297 4.466 4.170 -0.002 0.000 0.291 17 I C -0.541 175.342 176.117 -0.391 0.000 1.004 17 I CA -0.325 60.826 61.300 -0.250 0.000 1.311 17 I CB 0.686 38.588 38.000 -0.163 0.000 1.401 17 I HN 0.701 nan 8.210 nan 0.000 0.491 18 H N 3.127 122.140 119.070 -0.094 0.000 2.459 18 H HA 0.351 4.905 4.556 -0.003 0.000 0.332 18 H C -0.238 175.007 175.328 -0.139 0.000 1.094 18 H CA -0.341 55.657 56.048 -0.083 0.000 1.224 18 H CB 1.319 31.065 29.762 -0.026 0.000 1.449 18 H HN 0.409 nan 8.280 nan 0.000 0.484 19 T N 5.367 119.918 114.554 -0.005 0.000 2.733 19 T HA 0.104 4.453 4.350 -0.002 0.000 0.294 19 T C 0.857 175.498 174.700 -0.098 0.000 0.956 19 T CA -0.571 61.493 62.100 -0.060 0.000 0.987 19 T CB 0.607 69.448 68.868 -0.045 0.000 0.920 19 T HN 0.320 nan 8.240 nan 0.000 0.470 20 L N 2.226 123.339 121.223 -0.182 0.000 2.269 20 L HA 0.250 4.589 4.340 -0.002 0.000 0.200 20 L C 1.124 177.915 176.870 -0.131 0.000 1.069 20 L CA 0.649 55.319 54.840 -0.282 0.000 0.804 20 L CB -1.103 40.562 42.059 -0.657 0.000 0.987 20 L HN 0.647 nan 8.230 nan 0.000 0.468 21 N N 2.116 120.770 118.700 -0.078 0.000 2.699 21 N HA -0.217 4.522 4.740 -0.002 0.000 0.256 21 N C -0.382 175.144 175.510 0.027 0.000 0.993 21 N CA 1.024 54.065 53.050 -0.016 0.000 0.759 21 N CB -0.805 37.674 38.487 -0.013 0.000 0.906 21 N HN 0.472 nan 8.380 nan 0.000 0.541 22 D N -0.596 119.849 120.400 0.075 0.000 2.623 22 D HA 0.252 4.890 4.640 -0.002 0.000 0.241 22 D C -0.673 175.806 176.300 0.299 0.000 1.241 22 D CA -0.690 53.414 54.000 0.173 0.000 0.788 22 D CB 1.094 42.021 40.800 0.212 0.000 1.413 22 D HN 0.201 nan 8.370 nan 0.000 0.429 23 K N 1.067 121.618 120.400 0.252 0.000 2.180 23 K HA 0.427 4.745 4.320 -0.002 0.000 0.251 23 K C 0.142 176.904 176.600 0.270 0.000 1.014 23 K CA -0.518 55.904 56.287 0.224 0.000 0.913 23 K CB 0.715 33.278 32.500 0.106 0.000 1.008 23 K HN 0.368 nan 8.250 nan 0.000 0.490 24 I N 2.360 122.995 120.570 0.108 0.000 2.556 24 I HA -0.046 4.123 4.170 -0.002 0.000 0.284 24 I C 0.840 177.031 176.117 0.123 0.000 1.114 24 I CA -0.172 61.035 61.300 -0.154 0.000 1.418 24 I CB 0.271 38.256 38.000 -0.024 0.000 1.394 24 I HN 0.687 nan 8.210 nan 0.000 0.552 25 F N 5.160 125.044 119.950 -0.111 0.000 2.219 25 F HA -0.004 4.521 4.527 -0.002 0.000 0.294 25 F C 1.270 177.135 175.800 0.109 0.000 1.086 25 F CA 0.596 58.627 58.000 0.051 0.000 1.330 25 F CB 0.344 39.356 39.000 0.020 0.000 1.047 25 F HN 0.539 nan 8.300 nan 0.000 0.495 26 S N -1.519 114.192 115.700 0.018 0.000 2.556 26 S HA 0.422 4.891 4.470 -0.002 0.000 0.271 26 S C -1.640 172.762 174.600 -0.331 0.000 1.135 26 S CA -0.600 57.456 58.200 -0.240 0.000 0.858 26 S CB 1.665 64.804 63.200 -0.101 0.000 1.114 26 S HN 0.204 nan 8.310 nan 0.000 0.468 27 Y N 1.090 120.974 120.300 -0.695 0.000 2.361 27 Y HA 0.651 5.200 4.550 -0.001 0.000 0.337 27 Y C -0.969 174.739 175.900 -0.321 0.000 0.965 27 Y CA -0.120 57.669 58.100 -0.519 0.000 1.091 27 Y CB 2.172 40.204 38.460 -0.713 0.000 1.182 27 Y HN 0.891 nan 8.280 nan 0.000 0.450 28 T N 6.491 120.555 114.554 -0.817 0.000 2.861 28 T HA 0.445 4.794 4.350 -0.002 0.000 0.287 28 T C -1.386 172.908 174.700 -0.677 0.000 1.003 28 T CA -0.859 60.913 62.100 -0.546 0.000 0.977 28 T CB 1.440 70.129 68.868 -0.299 0.000 0.996 28 T HN 0.721 nan 8.240 nan 0.000 0.448 29 E N 0.718 120.699 120.200 -0.365 0.000 2.356 29 E HA 0.694 5.043 4.350 -0.002 0.000 0.275 29 E C -1.391 175.152 176.600 -0.095 0.000 0.904 29 E CA -0.908 55.363 56.400 -0.215 0.000 0.757 29 E CB 2.057 31.705 29.700 -0.087 0.000 1.232 29 E HN 0.424 nan 8.360 nan 0.000 0.442 30 S N 1.995 117.656 115.700 -0.065 0.000 2.521 30 S HA 0.379 4.848 4.470 -0.002 0.000 0.295 30 S C -0.019 174.570 174.600 -0.018 0.000 1.098 30 S CA -0.805 57.372 58.200 -0.039 0.000 0.999 30 S CB 0.980 64.154 63.200 -0.044 0.000 1.034 30 S HN 0.621 nan 8.310 nan 0.000 0.483 31 L N 2.984 124.201 121.223 -0.010 0.000 2.693 31 L HA 0.702 5.041 4.340 -0.002 0.000 0.235 31 L C 0.860 177.727 176.870 -0.005 0.000 1.127 31 L CA -0.124 54.715 54.840 -0.003 0.000 0.914 31 L CB -0.700 41.360 42.059 0.002 0.000 1.193 31 L HN 0.575 nan 8.230 nan 0.000 0.502 32 A N 1.087 123.901 122.820 -0.009 0.000 2.511 32 A HA 0.521 4.840 4.320 -0.002 0.000 0.242 32 A C 1.004 178.584 177.584 -0.005 0.000 1.069 32 A CA 0.251 52.283 52.037 -0.008 0.000 0.763 32 A CB -0.445 18.548 19.000 -0.011 0.000 1.001 32 A HN 0.440 nan 8.150 nan 0.000 0.498 33 G N 1.222 110.020 108.800 -0.004 0.000 2.340 33 G HA2 0.395 4.354 3.960 -0.002 0.000 0.245 33 G HA3 0.395 4.354 3.960 -0.002 0.000 0.245 33 G C 0.555 175.454 174.900 -0.002 0.000 1.294 33 G CA 0.121 45.219 45.100 -0.002 0.000 0.896 33 G HN 0.935 nan 8.290 nan 0.000 0.522 34 K N 0.456 120.856 120.400 0.000 0.000 3.547 34 K HA -0.144 4.175 4.320 -0.002 0.000 0.309 34 K C 0.793 177.393 176.600 0.000 0.000 1.324 34 K CA 1.184 57.472 56.287 0.001 0.000 0.988 34 K CB -0.889 31.610 32.500 -0.001 0.000 1.261 34 K HN 0.608 nan 8.250 nan 0.000 0.444 35 R N 1.028 121.526 120.500 -0.003 0.000 2.734 35 R HA 0.134 4.472 4.340 -0.002 0.000 0.395 35 R C -0.709 175.586 176.300 -0.008 0.000 1.096 35 R CA -0.225 55.871 56.100 -0.006 0.000 1.071 35 R CB 0.460 30.753 30.300 -0.012 0.000 1.348 35 R HN 0.157 nan 8.270 nan 0.000 0.600 36 E N 2.472 122.670 120.200 -0.002 0.000 1.814 36 E HA 0.177 4.526 4.350 -0.002 0.000 0.264 36 E C 0.545 177.144 176.600 -0.001 0.000 1.179 36 E CA 0.148 56.546 56.400 -0.002 0.000 0.972 36 E CB 0.293 29.994 29.700 0.003 0.000 1.077 36 E HN 0.283 nan 8.360 nan 0.000 0.417 37 M N -0.611 118.981 119.600 -0.013 0.000 2.721 37 M HA 0.861 5.340 4.480 -0.002 0.000 0.271 37 M C -1.571 174.698 176.300 -0.052 0.000 1.259 37 M CA -1.254 54.037 55.300 -0.015 0.000 0.835 37 M CB 1.903 34.497 32.600 -0.009 0.000 1.689 37 M HN 0.152 nan 8.290 nan 0.000 0.470 38 A N 1.511 124.296 122.820 -0.059 0.000 2.401 38 A HA 0.940 5.258 4.320 -0.002 0.000 0.310 38 A C -1.321 176.183 177.584 -0.133 0.000 1.075 38 A CA -0.810 51.130 52.037 -0.162 0.000 0.746 38 A CB 1.457 20.383 19.000 -0.123 0.000 1.277 38 A HN 0.837 nan 8.150 nan 0.000 0.425 39 I N 2.386 122.815 120.570 -0.236 0.000 2.533 39 I HA 0.471 4.639 4.170 -0.002 0.000 0.290 39 I C -0.596 175.418 176.117 -0.172 0.000 1.056 39 I CA -0.483 60.736 61.300 -0.135 0.000 1.057 39 I CB 1.894 39.827 38.000 -0.112 0.000 1.240 39 I HN 0.720 nan 8.210 nan 0.000 0.423 40 I N 2.378 122.938 120.570 -0.017 0.000 2.740 40 I HA 0.850 5.019 4.170 -0.002 0.000 0.303 40 I C -0.229 175.906 176.117 0.029 0.000 1.044 40 I CA -0.354 60.935 61.300 -0.017 0.000 1.064 40 I CB 2.339 40.365 38.000 0.043 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.842 115.360 114.554 -0.060 0.000 2.906 41 T HA 0.698 5.047 4.350 -0.002 0.000 0.295 41 T C -0.891 173.702 174.700 -0.178 0.000 1.075 41 T CA -0.536 61.571 62.100 0.011 0.000 1.005 41 T CB 1.645 70.554 68.868 0.069 0.000 1.136 41 T HN 0.480 nan 8.240 nan 0.000 0.498 42 F N 0.697 120.753 119.950 0.177 0.000 2.541 42 F HA 0.504 5.030 4.527 -0.003 0.000 0.331 42 F C 1.871 177.641 175.800 -0.050 0.000 1.057 42 F CA -1.279 56.815 58.000 0.157 0.000 0.975 42 F CB 1.945 41.034 39.000 0.149 0.000 1.246 42 F HN 0.822 nan 8.300 nan 0.000 0.484 43 K N -0.089 120.350 120.400 0.065 0.000 2.147 43 K HA -0.205 4.114 4.320 -0.002 0.000 0.205 43 K C 0.886 177.343 176.600 -0.239 0.000 1.049 43 K CA 2.009 58.080 56.287 -0.360 0.000 0.936 43 K CB -0.544 31.874 32.500 -0.136 0.000 0.722 43 K HN 0.649 nan 8.250 nan 0.000 0.446 44 N N 0.545 119.214 118.700 -0.052 0.000 2.609 44 N HA -0.024 4.715 4.740 -0.002 0.000 0.190 44 N C 1.207 176.677 175.510 -0.067 0.000 1.157 44 N CA 1.106 54.127 53.050 -0.048 0.000 0.918 44 N CB 0.132 38.615 38.487 -0.006 0.000 0.978 44 N HN 0.559 nan 8.380 nan 0.000 0.448 45 G N -1.482 107.268 108.800 -0.084 0.000 2.217 45 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.246 45 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.246 45 G C 0.265 175.126 174.900 -0.066 0.000 0.990 45 G CA 0.121 45.172 45.100 -0.081 0.000 0.627 45 G HN 0.839 nan 8.290 nan 0.000 0.522 46 A N 0.510 123.318 122.820 -0.021 0.000 2.546 46 A HA 0.561 4.879 4.320 -0.002 0.000 0.243 46 A C 0.592 178.066 177.584 -0.184 0.000 1.063 46 A CA 1.668 53.624 52.037 -0.136 0.000 0.757 46 A CB 0.190 19.198 19.000 0.013 0.000 0.991 46 A HN 0.883 nan 8.150 nan 0.000 0.503 47 T N 2.662 116.889 114.554 -0.546 0.000 2.848 47 T HA 0.663 5.012 4.350 -0.002 0.000 0.285 47 T C -0.994 173.284 174.700 -0.703 0.000 0.995 47 T CA 0.044 61.904 62.100 -0.400 0.000 0.970 47 T CB 0.508 69.247 68.868 -0.215 0.000 0.976 47 T HN 0.394 nan 8.240 nan 0.000 0.441 48 F N 1.648 121.643 119.950 0.075 0.000 2.588 48 F HA 0.538 5.064 4.527 -0.002 0.000 0.310 48 F C 0.031 175.866 175.800 0.058 0.000 1.082 48 F CA -1.140 56.910 58.000 0.084 0.000 0.929 48 F CB 2.085 41.168 39.000 0.138 0.000 1.254 48 F HN 0.479 nan 8.300 nan 0.000 0.455 49 Q N 0.423 120.369 119.800 0.244 0.000 2.351 49 Q HA 0.825 5.164 4.340 -0.002 0.000 0.273 49 Q C -1.816 174.284 176.000 0.166 0.000 1.077 49 Q CA -1.139 54.752 55.803 0.146 0.000 0.843 49 Q CB 2.463 31.258 28.738 0.095 0.000 1.367 49 Q HN 0.438 nan 8.270 nan 0.000 0.449 50 V N 2.196 122.178 119.914 0.114 0.000 2.364 50 V HA 0.165 4.284 4.120 -0.002 0.000 0.272 50 V C 0.035 176.182 176.094 0.088 0.000 1.036 50 V CA -0.490 61.876 62.300 0.110 0.000 0.880 50 V CB 0.739 32.611 31.823 0.082 0.000 0.991 50 V HN 0.778 nan 8.190 nan 0.000 0.460 51 E N 2.632 122.904 120.200 0.120 0.000 2.418 51 E HA 0.171 4.519 4.350 -0.002 0.000 0.261 51 E C -0.350 176.304 176.600 0.090 0.000 1.070 51 E CA -0.432 56.039 56.400 0.119 0.000 0.931 51 E CB 1.070 30.882 29.700 0.186 0.000 0.954 51 E HN 0.476 nan 8.360 nan 0.000 0.439 52 V N 4.464 124.425 119.914 0.079 0.000 2.617 52 V HA -0.014 4.105 4.120 -0.002 0.000 0.304 52 V C -1.977 174.188 176.094 0.119 0.000 1.040 52 V CA -0.950 61.388 62.300 0.063 0.000 1.149 52 V CB 0.001 31.849 31.823 0.041 0.000 0.914 52 V HN 0.595 nan 8.190 nan 0.000 0.487 53 P HA 0.403 nan 4.420 nan 0.000 0.268 53 P C 0.242 177.644 177.300 0.169 0.000 1.205 53 P CA 0.497 63.663 63.100 0.109 0.000 0.771 53 P CB 0.737 32.438 31.700 0.001 0.000 0.858 54 G N 0.011 108.951 108.800 0.232 0.000 2.554 54 G HA2 0.328 4.287 3.960 -0.002 0.000 0.306 54 G HA3 0.328 4.287 3.960 -0.002 0.000 0.306 54 G C 0.442 175.356 174.900 0.024 0.000 1.320 54 G CA -0.165 44.982 45.100 0.078 0.000 0.800 54 G HN 0.323 nan 8.290 nan 0.000 0.481 55 S N -0.472 115.207 115.700 -0.036 0.000 2.603 55 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 55 S C 1.770 176.310 174.600 -0.100 0.000 0.972 55 S CA 1.510 59.684 58.200 -0.044 0.000 0.935 55 S CB -0.046 63.132 63.200 -0.037 0.000 0.769 55 S HN 0.735 nan 8.310 nan 0.000 0.536 56 Q N 0.899 120.568 119.800 -0.219 0.000 2.432 56 Q HA 0.040 4.379 4.340 -0.002 0.000 0.205 56 Q C -0.415 175.331 176.000 -0.423 0.000 0.945 56 Q CA 0.700 56.289 55.803 -0.358 0.000 0.924 56 Q CB -0.537 27.895 28.738 -0.509 0.000 1.016 56 Q HN 0.768 nan 8.270 nan 0.000 0.503 57 H N 1.296 120.322 119.070 -0.074 0.000 2.459 57 H HA 0.453 5.009 4.556 -0.000 0.000 0.332 57 H C 0.123 175.440 175.328 -0.017 0.000 1.094 57 H CA -0.937 55.082 56.048 -0.049 0.000 1.224 57 H CB 1.540 31.279 29.762 -0.039 0.000 1.449 57 H HN 0.229 nan 8.280 nan 0.000 0.484 58 I N -0.883 119.757 120.570 0.117 0.000 2.886 58 I HA 0.172 4.341 4.170 -0.002 0.000 0.299 58 I C 0.296 176.457 176.117 0.074 0.000 1.044 58 I CA -0.705 60.642 61.300 0.078 0.000 1.310 58 I CB 0.995 39.037 38.000 0.070 0.000 1.441 58 I HN 0.483 nan 8.210 nan 0.000 0.578 59 D N 1.726 122.157 120.400 0.052 0.000 2.149 59 D HA -0.196 4.443 4.640 -0.002 0.000 0.198 59 D C 2.297 178.618 176.300 0.036 0.000 0.990 59 D CA 2.047 56.070 54.000 0.040 0.000 0.839 59 D CB -0.352 40.466 40.800 0.030 0.000 0.948 59 D HN 0.791 nan 8.370 nan 0.000 0.460 60 S N 0.123 115.849 115.700 0.043 0.000 2.442 60 S HA -0.186 4.283 4.470 -0.002 0.000 0.236 60 S C 1.767 176.392 174.600 0.041 0.000 1.007 60 S CA 0.759 58.984 58.200 0.042 0.000 0.965 60 S CB -0.381 62.849 63.200 0.051 0.000 0.773 60 S HN 0.324 nan 8.310 nan 0.000 0.504 61 Q N 0.419 120.248 119.800 0.048 0.000 2.389 61 Q HA 0.108 4.447 4.340 -0.002 0.000 0.204 61 Q C 1.742 177.726 176.000 -0.026 0.000 0.944 61 Q CA 0.426 56.246 55.803 0.030 0.000 0.908 61 Q CB -0.001 28.774 28.738 0.062 0.000 1.002 61 Q HN 0.371 nan 8.270 nan 0.000 0.493 62 K N 1.598 121.986 120.400 -0.020 0.000 2.026 62 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 62 K C 1.929 178.510 176.600 -0.032 0.000 1.048 62 K CA 1.460 57.720 56.287 -0.044 0.000 0.929 62 K CB -0.275 32.216 32.500 -0.016 0.000 0.713 62 K HN 0.349 nan 8.250 nan 0.000 0.439 63 K N 0.419 120.813 120.400 -0.010 0.000 2.097 63 K HA 0.021 4.340 4.320 -0.002 0.000 0.205 63 K C 2.142 178.740 176.600 -0.004 0.000 1.050 63 K CA 1.355 57.640 56.287 -0.003 0.000 0.938 63 K CB -0.285 32.218 32.500 0.005 0.000 0.718 63 K HN 0.004 nan 8.250 nan 0.000 0.442 64 A N 1.871 124.690 122.820 -0.002 0.000 1.969 64 A HA 0.000 4.319 4.320 -0.002 0.000 0.218 64 A C 2.177 179.758 177.584 -0.005 0.000 1.169 64 A CA 0.864 52.903 52.037 0.005 0.000 0.635 64 A CB -0.516 18.495 19.000 0.019 0.000 0.810 64 A HN 0.279 nan 8.150 nan 0.000 0.445 65 I N -0.180 120.367 120.570 -0.038 0.000 2.226 65 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 65 I C 2.399 178.507 176.117 -0.016 0.000 1.100 65 I CA 1.230 62.499 61.300 -0.051 0.000 1.374 65 I CB -0.276 37.635 38.000 -0.148 0.000 1.057 65 I HN 0.267 nan 8.210 nan 0.000 0.413 66 E N 0.568 120.760 120.200 -0.014 0.000 2.077 66 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 66 E C 2.156 178.765 176.600 0.015 0.000 0.989 66 E CA 1.050 57.452 56.400 0.004 0.000 0.800 66 E CB -0.464 29.237 29.700 0.001 0.000 0.746 66 E HN 0.447 nan 8.360 nan 0.000 0.452 67 R N 0.297 120.804 120.500 0.011 0.000 2.081 67 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 67 R C 2.320 178.635 176.300 0.024 0.000 1.131 67 R CA 1.668 57.777 56.100 0.015 0.000 0.960 67 R CB -0.211 30.096 30.300 0.012 0.000 0.856 67 R HN 0.077 nan 8.270 nan 0.000 0.436 68 M N 1.234 120.852 119.600 0.029 0.000 2.117 68 M HA -0.132 4.346 4.480 -0.002 0.000 0.262 68 M C 1.640 177.981 176.300 0.068 0.000 1.065 68 M CA 1.836 57.163 55.300 0.044 0.000 1.114 68 M CB 0.015 32.643 32.600 0.048 0.000 1.361 68 M HN 0.023 nan 8.290 nan 0.000 0.408 69 K N -0.219 120.225 120.400 0.074 0.000 2.097 69 K HA -0.141 4.177 4.320 -0.002 0.000 0.205 69 K C 1.575 178.230 176.600 0.091 0.000 1.050 69 K CA 1.431 57.792 56.287 0.123 0.000 0.938 69 K CB -0.327 32.242 32.500 0.114 0.000 0.718 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.240 120.666 120.400 0.042 0.000 2.097 70 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 70 D C 1.863 178.157 176.300 -0.011 0.000 0.989 70 D CA 1.379 55.382 54.000 0.005 0.000 0.827 70 D CB -0.474 40.328 40.800 0.005 0.000 0.966 70 D HN 0.113 nan 8.370 nan 0.000 0.456 71 T N 1.239 115.801 114.554 0.012 0.000 2.708 71 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 71 T C 2.213 176.921 174.700 0.014 0.000 1.037 71 T CA 0.565 62.672 62.100 0.011 0.000 1.146 71 T CB -0.273 68.610 68.868 0.024 0.000 0.865 71 T HN 0.119 nan 8.240 nan 0.000 0.435 72 L N 0.532 121.785 121.223 0.049 0.000 2.046 72 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 72 L C 2.862 179.688 176.870 -0.073 0.000 1.077 72 L CA 1.367 56.258 54.840 0.086 0.000 0.747 72 L CB -0.544 41.658 42.059 0.238 0.000 0.896 72 L HN 0.190 nan 8.230 nan 0.000 0.432 73 R N 0.768 121.091 120.500 -0.295 0.000 2.073 73 R HA -0.187 4.152 4.340 -0.002 0.000 0.234 73 R C 2.345 178.492 176.300 -0.255 0.000 1.134 73 R CA 1.645 57.351 56.100 -0.658 0.000 0.952 73 R CB -0.249 29.695 30.300 -0.594 0.000 0.850 73 R HN 0.334 nan 8.270 nan 0.000 0.433 74 I N 0.465 120.955 120.570 -0.134 0.000 2.439 74 I HA -0.115 4.054 4.170 -0.002 0.000 0.251 74 I C 2.136 178.221 176.117 -0.054 0.000 1.139 74 I CA 1.185 62.437 61.300 -0.079 0.000 1.438 74 I CB -0.128 37.839 38.000 -0.055 0.000 1.085 74 I HN 0.326 nan 8.210 nan 0.000 0.427 75 A N 0.458 123.263 122.820 -0.024 0.000 1.908 75 A HA -0.327 3.992 4.320 -0.002 0.000 0.218 75 A C 2.240 179.824 177.584 -0.001 0.000 1.181 75 A CA 2.030 54.070 52.037 0.004 0.000 0.627 75 A CB -1.261 17.766 19.000 0.045 0.000 0.818 75 A HN 0.660 nan 8.150 nan 0.000 0.445 76 Y N 0.498 120.741 120.300 -0.095 0.000 2.097 76 Y HA -0.175 4.374 4.550 -0.001 0.000 0.282 76 Y C 1.934 177.779 175.900 -0.091 0.000 1.152 76 Y CA 2.022 60.067 58.100 -0.092 0.000 1.136 76 Y CB -0.395 37.994 38.460 -0.119 0.000 0.975 76 Y HN 0.203 nan 8.280 nan 0.000 0.498 77 L N -0.332 120.751 121.223 -0.234 0.000 2.141 77 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 77 L C 2.254 178.977 176.870 -0.245 0.000 1.094 77 L CA 1.790 56.466 54.840 -0.274 0.000 0.763 77 L CB -0.775 41.225 42.059 -0.098 0.000 0.908 77 L HN 0.413 nan 8.230 nan 0.000 0.437 78 T N -4.539 109.912 114.554 -0.172 0.000 3.107 78 T HA 0.077 4.426 4.350 -0.002 0.000 0.249 78 T C 0.632 175.258 174.700 -0.122 0.000 1.096 78 T CA -0.135 61.892 62.100 -0.122 0.000 1.012 78 T CB -0.038 68.786 68.868 -0.073 0.000 0.977 78 T HN 0.378 nan 8.240 nan 0.000 0.527 79 E N 0.246 120.341 120.200 -0.174 0.000 2.637 79 E HA -0.174 4.175 4.350 -0.002 0.000 0.265 79 E C 0.259 176.834 176.600 -0.043 0.000 1.073 79 E CA 0.054 56.378 56.400 -0.126 0.000 0.778 79 E CB -2.121 27.510 29.700 -0.115 0.000 1.362 79 E HN 0.844 nan 8.360 nan 0.000 0.413 80 A N 1.412 124.216 122.820 -0.026 0.000 2.477 80 A HA 0.170 4.489 4.320 -0.002 0.000 0.246 80 A C 0.477 178.091 177.584 0.049 0.000 1.078 80 A CA 0.151 52.193 52.037 0.008 0.000 0.770 80 A CB 0.482 19.487 19.000 0.009 0.000 1.011 80 A HN 0.218 nan 8.150 nan 0.000 0.494 81 K N 2.466 122.895 120.400 0.050 0.000 2.379 81 K HA 0.323 4.642 4.320 -0.002 0.000 0.284 81 K C -0.769 175.880 176.600 0.083 0.000 1.044 81 K CA -0.185 56.147 56.287 0.076 0.000 0.974 81 K CB 0.311 32.842 32.500 0.050 0.000 0.962 81 K HN 0.445 nan 8.250 nan 0.000 0.474 82 V N 5.094 125.089 119.914 0.135 0.000 2.432 82 V HA 0.019 4.138 4.120 -0.002 0.000 0.271 82 V C 1.325 177.437 176.094 0.029 0.000 1.046 82 V CA -0.120 62.247 62.300 0.111 0.000 0.945 82 V CB 1.154 33.122 31.823 0.241 0.000 0.992 82 V HN 0.950 nan 8.190 nan 0.000 0.471 83 E N 4.668 124.867 120.200 -0.003 0.000 2.011 83 E HA 0.042 4.391 4.350 -0.002 0.000 0.191 83 E C 0.312 176.869 176.600 -0.071 0.000 0.980 83 E CA 0.795 57.176 56.400 -0.031 0.000 0.814 83 E CB 0.396 30.082 29.700 -0.023 0.000 0.775 83 E HN 0.648 nan 8.360 nan 0.000 0.454 84 K N -0.029 120.325 120.400 -0.077 0.000 2.443 84 K HA 0.511 4.830 4.320 -0.002 0.000 0.251 84 K C -1.153 175.366 176.600 -0.135 0.000 0.972 84 K CA -0.597 55.624 56.287 -0.110 0.000 0.833 84 K CB 2.292 34.738 32.500 -0.090 0.000 1.317 84 K HN 0.040 nan 8.250 nan 0.000 0.441 85 L N 1.115 122.225 121.223 -0.189 0.000 2.365 85 L HA 0.472 4.811 4.340 -0.002 0.000 0.273 85 L C -0.736 176.021 176.870 -0.188 0.000 1.000 85 L CA -1.059 53.643 54.840 -0.229 0.000 0.819 85 L CB 1.926 43.719 42.059 -0.443 0.000 1.284 85 L HN 0.677 nan 8.230 nan 0.000 0.418 86 C N 4.981 124.164 119.300 -0.196 0.000 2.307 86 C HA 0.755 5.214 4.460 -0.002 0.000 0.340 86 C C 0.145 174.970 174.990 -0.275 0.000 1.275 86 C CA -0.409 58.467 59.018 -0.236 0.000 1.811 86 C CB -0.047 27.529 27.740 -0.274 0.000 2.372 86 C HN 0.615 nan 8.230 nan 0.000 0.531 87 V N 4.606 124.390 119.914 -0.216 0.000 3.040 87 V HA 0.694 4.813 4.120 -0.002 0.000 0.312 87 V C -0.855 175.140 176.094 -0.165 0.000 1.115 87 V CA -0.907 61.330 62.300 -0.105 0.000 0.998 87 V CB 1.694 33.643 31.823 0.209 0.000 1.042 87 V HN 0.918 nan 8.190 nan 0.000 0.433 88 W N 2.578 123.922 121.300 0.073 0.000 2.322 88 W HA 0.405 5.065 4.660 0.000 0.000 0.307 88 W C 0.765 177.331 176.519 0.078 0.000 1.220 88 W CA -0.276 57.105 57.345 0.059 0.000 1.210 88 W CB 1.070 30.558 29.460 0.047 0.000 1.223 88 W HN 0.768 nan 8.180 nan 0.000 0.511 89 N N 2.045 120.897 118.700 0.252 0.000 2.459 89 N HA -0.155 4.584 4.740 -0.002 0.000 0.181 89 N C 1.112 176.712 175.510 0.150 0.000 1.046 89 N CA 0.824 53.977 53.050 0.172 0.000 0.904 89 N CB -0.075 38.473 38.487 0.101 0.000 0.964 89 N HN 0.438 nan 8.380 nan 0.000 0.444 90 N N 0.583 119.385 118.700 0.171 0.000 2.313 90 N HA -0.013 4.725 4.740 -0.002 0.000 0.207 90 N C -0.426 175.133 175.510 0.082 0.000 1.141 90 N CA 0.232 53.347 53.050 0.107 0.000 0.830 90 N CB 0.256 38.801 38.487 0.095 0.000 1.008 90 N HN -0.109 nan 8.380 nan 0.000 0.481 91 K N -0.228 120.238 120.400 0.110 0.000 2.385 91 K HA 0.448 4.767 4.320 -0.002 0.000 0.248 91 K C -0.922 175.724 176.600 0.077 0.000 0.955 91 K CA -0.427 55.909 56.287 0.082 0.000 0.816 91 K CB 1.978 34.537 32.500 0.099 0.000 1.250 91 K HN -0.088 nan 8.250 nan 0.000 0.434 92 T N 3.094 117.675 114.554 0.045 0.000 2.847 92 T HA 0.380 4.728 4.350 -0.002 0.000 0.291 92 T C -2.430 172.278 174.700 0.014 0.000 0.998 92 T CA -1.313 60.800 62.100 0.023 0.000 0.967 92 T CB 1.525 70.397 68.868 0.006 0.000 0.954 92 T HN 0.263 nan 8.240 nan 0.000 0.441 93 P HA 0.202 nan 4.420 nan 0.000 0.268 93 P C 0.074 177.413 177.300 0.066 0.000 1.208 93 P CA -0.650 62.446 63.100 -0.007 0.000 0.777 93 P CB 0.529 32.215 31.700 -0.023 0.000 0.875 94 R N 0.999 121.538 120.500 0.066 0.000 2.566 94 R HA 0.206 4.545 4.340 -0.002 0.000 0.273 94 R C 0.128 176.618 176.300 0.317 0.000 0.981 94 R CA 0.282 56.510 56.100 0.213 0.000 1.091 94 R CB -0.542 29.922 30.300 0.273 0.000 0.924 94 R HN 0.567 nan 8.270 nan 0.000 0.411 95 A N 4.837 127.864 122.820 0.346 0.000 2.274 95 A HA 0.417 4.736 4.320 -0.002 0.000 0.309 95 A C 0.439 178.269 177.584 0.409 0.000 1.226 95 A CA -0.675 51.591 52.037 0.383 0.000 0.853 95 A CB 0.369 19.613 19.000 0.407 0.000 1.146 95 A HN 0.697 nan 8.150 nan 0.000 0.518 96 I N 2.500 123.251 120.570 0.301 0.000 2.533 96 I HA 0.178 4.347 4.170 -0.002 0.000 0.284 96 I C 1.319 177.521 176.117 0.142 0.000 1.109 96 I CA 0.125 61.513 61.300 0.147 0.000 1.412 96 I CB 1.462 39.523 38.000 0.101 0.000 1.396 96 I HN 0.794 nan 8.210 nan 0.000 0.543 97 A N 5.411 128.113 122.820 -0.198 0.000 1.993 97 A HA 0.702 5.021 4.320 -0.002 0.000 0.207 97 A C 0.831 178.283 177.584 -0.220 0.000 1.224 97 A CA 0.761 52.544 52.037 -0.424 0.000 0.749 97 A CB 0.259 18.500 19.000 -1.265 0.000 0.884 97 A HN 0.765 nan 8.150 nan 0.000 0.467 98 A N -1.151 121.555 122.820 -0.190 0.000 2.612 98 A HA 0.670 4.989 4.320 -0.002 0.000 0.293 98 A C -1.321 176.204 177.584 -0.099 0.000 1.075 98 A CA -0.239 51.727 52.037 -0.119 0.000 0.680 98 A CB 0.636 19.559 19.000 -0.129 0.000 1.279 98 A HN 0.693 nan 8.150 nan 0.000 0.411 99 I N 0.901 121.436 120.570 -0.059 0.000 2.730 99 I HA 0.716 4.885 4.170 -0.002 0.000 0.298 99 I C -0.306 175.791 176.117 -0.034 0.000 1.089 99 I CA -0.366 60.906 61.300 -0.047 0.000 1.041 99 I CB 2.320 40.313 38.000 -0.011 0.000 1.235 99 I HN 0.907 nan 8.210 nan 0.000 0.423 100 S N 7.040 122.719 115.700 -0.034 0.000 2.513 100 S HA 0.751 5.220 4.470 -0.002 0.000 0.299 100 S C -0.844 173.752 174.600 -0.007 0.000 1.087 100 S CA -0.881 57.306 58.200 -0.021 0.000 1.012 100 S CB 1.924 65.106 63.200 -0.029 0.000 1.044 100 S HN 0.614 nan 8.310 nan 0.000 0.485 101 M N 2.111 121.712 119.600 0.001 0.000 2.326 101 M HA 0.751 5.229 4.480 -0.002 0.000 0.306 101 M C -0.750 175.553 176.300 0.005 0.000 1.054 101 M CA -0.543 54.764 55.300 0.011 0.000 0.922 101 M CB 2.360 34.971 32.600 0.018 0.000 1.632 101 M HN 1.009 nan 8.290 nan 0.000 0.436 102 A N 2.719 125.543 122.820 0.007 0.000 2.574 102 A HA 0.609 4.928 4.320 -0.002 0.000 0.297 102 A C -0.662 176.926 177.584 0.008 0.000 1.062 102 A CA -1.039 51.001 52.037 0.004 0.000 0.686 102 A CB 1.196 20.195 19.000 -0.002 0.000 1.285 102 A HN 0.981 nan 8.150 nan 0.000 0.403 103 N N 0.000 118.703 118.700 0.006 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667