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 1k96_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACPLDQAIGL LVAIFHKYSG REGDKHTLSK KELKELIQKE LTIGSKLQDA DATA SEQUENCE EIARLMEDLD RNKDQEVNFQ EYVTFLGALA LIYNEALKG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 C N 0.897 120.200 119.300 0.005 0.000 2.656 3 C HA 0.335 4.716 4.460 -0.132 0.000 0.391 3 C C -0.267 174.726 174.990 0.005 0.000 1.300 3 C CA -0.176 58.844 59.018 0.004 0.000 2.302 3 C CB 0.483 28.225 27.740 0.003 0.000 2.655 3 C HN 0.444 nan 8.230 nan 0.000 0.656 4 P HA -0.182 nan 4.420 nan 0.000 0.217 4 P C 1.580 178.880 177.300 -0.000 0.000 1.162 4 P CA 1.246 64.347 63.100 0.001 0.000 0.901 4 P CB -0.025 31.674 31.700 -0.002 0.000 0.793 5 L N -0.604 120.618 121.223 -0.001 0.000 2.156 5 L HA -0.106 4.155 4.340 -0.132 0.000 0.208 5 L C 1.626 178.501 176.870 0.007 0.000 1.095 5 L CA 1.931 56.770 54.840 -0.002 0.000 0.770 5 L CB -1.264 40.792 42.059 -0.005 0.000 0.914 5 L HN -0.097 nan 8.230 nan 0.000 0.439 6 D N -0.923 119.483 120.400 0.010 0.000 2.144 6 D HA -0.199 4.362 4.640 -0.132 0.000 0.200 6 D C 2.022 178.336 176.300 0.023 0.000 0.978 6 D CA 1.153 55.163 54.000 0.017 0.000 0.833 6 D CB 0.023 40.830 40.800 0.013 0.000 0.961 6 D HN 0.544 nan 8.370 nan 0.000 0.470 7 Q N 0.641 120.452 119.800 0.019 0.000 2.079 7 Q HA -0.051 4.210 4.340 -0.132 0.000 0.200 7 Q C 2.303 178.321 176.000 0.030 0.000 0.974 7 Q CA 1.220 57.038 55.803 0.024 0.000 0.840 7 Q CB -0.112 28.636 28.738 0.017 0.000 0.898 7 Q HN 0.190 nan 8.270 nan 0.000 0.430 8 A N 1.371 124.203 122.820 0.020 0.000 1.877 8 A HA -0.175 4.066 4.320 -0.132 0.000 0.216 8 A C 2.056 179.664 177.584 0.039 0.000 1.186 8 A CA 1.151 53.198 52.037 0.016 0.000 0.620 8 A CB -0.491 18.503 19.000 -0.010 0.000 0.822 8 A HN 0.236 nan 8.150 nan 0.000 0.443 9 I N 0.080 120.676 120.570 0.044 0.000 2.286 9 I HA -0.190 3.901 4.170 -0.132 0.000 0.248 9 I C 2.665 178.850 176.117 0.113 0.000 1.115 9 I CA 1.531 62.877 61.300 0.077 0.000 1.392 9 I CB -1.949 36.091 38.000 0.067 0.000 1.065 9 I HN 0.368 nan 8.210 nan 0.000 0.418 10 G N 0.950 109.801 108.800 0.084 0.000 2.422 10 G HA2 -0.185 3.697 3.960 -0.132 0.000 0.218 10 G HA3 -0.185 3.697 3.960 -0.132 0.000 0.218 10 G C 1.847 176.819 174.900 0.121 0.000 1.146 10 G CA 0.358 45.512 45.100 0.090 0.000 0.769 10 G HN 0.316 nan 8.290 nan 0.000 0.547 11 L N -0.082 121.207 121.223 0.110 0.000 2.056 11 L HA -0.008 4.253 4.340 -0.132 0.000 0.207 11 L C 2.909 179.895 176.870 0.193 0.000 1.078 11 L CA 0.579 55.494 54.840 0.126 0.000 0.749 11 L CB -0.444 41.669 42.059 0.090 0.000 0.901 11 L HN 0.191 nan 8.230 nan 0.000 0.433 12 L N -0.990 120.357 121.223 0.207 0.000 2.042 12 L HA -0.204 4.057 4.340 -0.132 0.000 0.210 12 L C 2.527 179.701 176.870 0.506 0.000 1.076 12 L CA 0.932 55.961 54.840 0.315 0.000 0.749 12 L CB -0.724 41.470 42.059 0.226 0.000 0.893 12 L HN 0.077 nan 8.230 nan 0.000 0.432 13 V N 0.122 120.296 119.914 0.435 0.000 2.358 13 V HA -0.237 3.804 4.120 -0.132 0.000 0.246 13 V C 2.790 179.154 176.094 0.450 0.000 1.047 13 V CA 1.730 64.316 62.300 0.477 0.000 1.035 13 V CB -0.835 31.134 31.823 0.243 0.000 0.658 13 V HN 0.462 nan 8.190 nan 0.000 0.452 14 A N -0.046 122.955 122.820 0.303 0.000 1.902 14 A HA -0.179 4.063 4.320 -0.132 0.000 0.217 14 A C 2.183 179.925 177.584 0.263 0.000 1.181 14 A CA 1.894 54.077 52.037 0.244 0.000 0.623 14 A CB -0.554 18.536 19.000 0.151 0.000 0.818 14 A HN 0.508 nan 8.150 nan 0.000 0.443 15 I N -1.892 118.855 120.570 0.295 0.000 2.226 15 I HA -0.235 3.856 4.170 -0.132 0.000 0.245 15 I C 2.335 178.636 176.117 0.306 0.000 1.100 15 I CA 1.564 63.054 61.300 0.316 0.000 1.374 15 I CB -0.351 37.859 38.000 0.350 0.000 1.057 15 I HN 0.468 nan 8.210 nan 0.000 0.413 16 F N 1.519 121.498 119.950 0.049 0.000 2.069 16 F HA -0.307 4.145 4.527 -0.124 0.000 0.298 16 F C 2.735 178.427 175.800 -0.180 0.000 1.113 16 F CA 1.949 59.764 58.000 -0.310 0.000 1.214 16 F CB -0.461 38.239 39.000 -0.500 0.000 0.978 16 F HN 0.127 nan 8.300 nan 0.000 0.474 17 H N 0.084 119.259 119.070 0.176 0.000 2.495 17 H HA -0.106 4.369 4.556 -0.135 0.000 0.287 17 H C 2.218 177.496 175.328 -0.084 0.000 1.033 17 H CA 1.362 57.426 56.048 0.027 0.000 1.307 17 H CB -0.330 29.499 29.762 0.112 0.000 1.401 17 H HN 0.376 nan 8.280 nan 0.000 0.555 18 K N 0.619 121.032 120.400 0.021 0.000 2.103 18 K HA -0.179 4.062 4.320 -0.132 0.000 0.207 18 K C 1.191 177.561 176.600 -0.384 0.000 1.048 18 K CA 1.462 57.645 56.287 -0.174 0.000 0.930 18 K CB 0.060 32.436 32.500 -0.206 0.000 0.716 18 K HN 0.211 nan 8.250 nan 0.000 0.444 19 Y N -0.093 120.111 120.300 -0.159 0.000 2.441 19 Y HA -0.003 4.467 4.550 -0.134 0.000 0.288 19 Y C 2.723 178.459 175.900 -0.274 0.000 1.118 19 Y CA 0.792 58.776 58.100 -0.194 0.000 1.215 19 Y CB -0.026 38.316 38.460 -0.197 0.000 1.118 19 Y HN 0.188 nan 8.280 nan 0.000 0.547 20 S N -0.488 115.015 115.700 -0.328 0.000 2.399 20 S HA -0.109 4.283 4.470 -0.132 0.000 0.231 20 S C 2.088 176.565 174.600 -0.205 0.000 1.022 20 S CA 1.183 59.137 58.200 -0.410 0.000 0.983 20 S CB -0.975 61.712 63.200 -0.854 0.000 0.803 20 S HN 0.403 nan 8.310 nan 0.000 0.480 21 G N 0.781 109.492 108.800 -0.148 0.000 2.920 21 G HA2 0.114 3.995 3.960 -0.132 0.000 0.208 21 G HA3 0.114 3.995 3.960 -0.132 0.000 0.208 21 G C 1.475 176.323 174.900 -0.087 0.000 1.159 21 G CA -0.295 44.745 45.100 -0.099 0.000 0.784 21 G HN 0.511 nan 8.290 nan 0.000 0.535 22 R N -0.168 120.278 120.500 -0.089 0.000 2.073 22 R HA 0.140 4.401 4.340 -0.132 0.000 0.229 22 R C 0.323 176.593 176.300 -0.049 0.000 1.120 22 R CA 0.865 56.923 56.100 -0.069 0.000 0.967 22 R CB 0.120 30.383 30.300 -0.062 0.000 0.862 22 R HN 0.354 nan 8.270 nan 0.000 0.436 23 E N -2.055 118.117 120.200 -0.046 0.000 2.429 23 E HA 0.388 4.659 4.350 -0.132 0.000 0.276 23 E C -0.238 176.344 176.600 -0.029 0.000 0.953 23 E CA -0.295 56.086 56.400 -0.032 0.000 0.787 23 E CB 2.061 31.747 29.700 -0.023 0.000 1.307 23 E HN 0.156 nan 8.360 nan 0.000 0.458 24 G N 1.842 110.632 108.800 -0.017 0.000 2.651 24 G HA2 -0.325 3.556 3.960 -0.132 0.000 0.315 24 G HA3 -0.325 3.556 3.960 -0.132 0.000 0.315 24 G C -0.132 174.766 174.900 -0.003 0.000 1.258 24 G CA 0.489 45.585 45.100 -0.007 0.000 1.002 24 G HN 0.647 nan 8.290 nan 0.000 0.551 25 D N 1.280 121.687 120.400 0.011 0.000 2.371 25 D HA 0.217 4.779 4.640 -0.132 0.000 0.256 25 D C 1.622 177.921 176.300 -0.001 0.000 1.193 25 D CA 0.030 54.050 54.000 0.034 0.000 0.881 25 D CB 0.737 41.581 40.800 0.074 0.000 1.143 25 D HN 0.453 nan 8.370 nan 0.000 0.473 26 K N 2.405 122.775 120.400 -0.050 0.000 2.442 26 K HA -0.104 4.137 4.320 -0.132 0.000 0.198 26 K C 0.942 177.431 176.600 -0.184 0.000 1.042 26 K CA 0.649 56.848 56.287 -0.146 0.000 0.958 26 K CB 0.258 32.630 32.500 -0.213 0.000 0.766 26 K HN 0.515 nan 8.250 nan 0.000 0.474 27 H N -0.142 119.005 119.070 0.128 0.000 2.551 27 H HA 0.070 4.545 4.556 -0.135 0.000 0.271 27 H C 0.443 175.937 175.328 0.276 0.000 0.984 27 H CA 0.611 56.800 56.048 0.236 0.000 1.164 27 H CB 0.595 30.483 29.762 0.209 0.000 1.437 27 H HN 0.165 nan 8.280 nan 0.000 0.550 28 T N -1.579 113.091 114.554 0.193 0.000 2.903 28 T HA 0.538 4.809 4.350 -0.132 0.000 0.299 28 T C -0.348 174.316 174.700 -0.059 0.000 1.093 28 T CA -0.916 61.283 62.100 0.165 0.000 1.002 28 T CB 2.047 71.007 68.868 0.153 0.000 1.127 28 T HN -0.038 nan 8.240 nan 0.000 0.488 29 L N 3.226 124.397 121.223 -0.087 0.000 2.265 29 L HA 0.481 4.742 4.340 -0.132 0.000 0.288 29 L C 1.141 177.975 176.870 -0.060 0.000 1.058 29 L CA -0.747 54.000 54.840 -0.155 0.000 0.809 29 L CB 1.286 43.230 42.059 -0.190 0.000 1.179 29 L HN 0.996 nan 8.230 nan 0.000 0.429 30 S N 2.809 118.475 115.700 -0.056 0.000 2.634 30 S HA 0.262 4.653 4.470 -0.132 0.000 0.261 30 S C 1.112 175.689 174.600 -0.038 0.000 1.271 30 S CA -0.758 57.423 58.200 -0.032 0.000 0.985 30 S CB 1.104 64.289 63.200 -0.025 0.000 0.968 30 S HN 0.475 nan 8.310 nan 0.000 0.568 31 K N 1.011 121.393 120.400 -0.031 0.000 2.032 31 K HA -0.130 4.111 4.320 -0.132 0.000 0.209 31 K C 2.066 178.643 176.600 -0.037 0.000 1.048 31 K CA 1.729 57.994 56.287 -0.037 0.000 0.927 31 K CB -0.657 31.826 32.500 -0.028 0.000 0.712 31 K HN 0.748 nan 8.250 nan 0.000 0.441 32 K N 1.492 121.877 120.400 -0.025 0.000 2.026 32 K HA -0.170 4.071 4.320 -0.132 0.000 0.208 32 K C 1.908 178.500 176.600 -0.012 0.000 1.048 32 K CA 1.627 57.905 56.287 -0.016 0.000 0.929 32 K CB 0.064 32.560 32.500 -0.006 0.000 0.713 32 K HN 0.174 nan 8.250 nan 0.000 0.439 33 E N 0.483 120.674 120.200 -0.015 0.000 2.072 33 E HA -0.201 4.071 4.350 -0.132 0.000 0.191 33 E C 2.002 178.556 176.600 -0.077 0.000 0.985 33 E CA 1.019 57.422 56.400 0.005 0.000 0.801 33 E CB -0.104 29.584 29.700 -0.021 0.000 0.750 33 E HN 0.190 nan 8.360 nan 0.000 0.452 34 L N 1.785 122.948 121.223 -0.100 0.000 2.056 34 L HA -0.160 4.101 4.340 -0.132 0.000 0.207 34 L C 2.199 178.988 176.870 -0.135 0.000 1.078 34 L CA 1.851 56.614 54.840 -0.128 0.000 0.749 34 L CB -0.297 41.702 42.059 -0.099 0.000 0.901 34 L HN -0.093 nan 8.230 nan 0.000 0.433 35 K N -0.660 119.683 120.400 -0.095 0.000 2.057 35 K HA -0.263 3.978 4.320 -0.132 0.000 0.207 35 K C 2.114 178.661 176.600 -0.089 0.000 1.049 35 K CA 1.680 57.922 56.287 -0.076 0.000 0.931 35 K CB -0.100 32.372 32.500 -0.046 0.000 0.714 35 K HN 0.354 nan 8.250 nan 0.000 0.440 36 E N 1.010 121.154 120.200 -0.094 0.000 2.077 36 E HA -0.178 4.094 4.350 -0.132 0.000 0.193 36 E C 1.950 178.362 176.600 -0.313 0.000 0.989 36 E CA 1.091 57.443 56.400 -0.080 0.000 0.800 36 E CB -0.227 29.525 29.700 0.087 0.000 0.746 36 E HN 0.397 nan 8.360 nan 0.000 0.452 37 L N -0.035 120.774 121.223 -0.690 0.000 2.017 37 L HA -0.157 4.104 4.340 -0.132 0.000 0.208 37 L C 2.269 178.953 176.870 -0.309 0.000 1.073 37 L CA 1.450 55.702 54.840 -0.980 0.000 0.745 37 L CB -0.217 41.343 42.059 -0.831 0.000 0.894 37 L HN 0.242 nan 8.230 nan 0.000 0.432 38 I N -0.426 120.062 120.570 -0.138 0.000 2.179 38 I HA -0.337 3.755 4.170 -0.132 0.000 0.242 38 I C 2.590 178.708 176.117 0.002 0.000 1.088 38 I CA 1.494 62.802 61.300 0.013 0.000 1.357 38 I CB -0.300 37.716 38.000 0.027 0.000 1.051 38 I HN 0.410 nan 8.210 nan 0.000 0.409 39 Q N 0.368 120.151 119.800 -0.028 0.000 2.167 39 Q HA -0.162 4.099 4.340 -0.132 0.000 0.202 39 Q C 1.967 177.975 176.000 0.014 0.000 0.970 39 Q CA 1.166 56.969 55.803 -0.001 0.000 0.855 39 Q CB 0.064 28.801 28.738 -0.001 0.000 0.911 39 Q HN 0.482 nan 8.270 nan 0.000 0.438 40 K N -0.325 120.079 120.400 0.008 0.000 2.334 40 K HA 0.025 4.266 4.320 -0.132 0.000 0.195 40 K C 1.205 177.848 176.600 0.072 0.000 1.045 40 K CA 0.370 56.692 56.287 0.058 0.000 1.004 40 K CB 0.624 33.199 32.500 0.125 0.000 0.837 40 K HN 0.053 nan 8.250 nan 0.000 0.510 41 E N 0.295 120.522 120.200 0.044 0.000 2.473 41 E HA 0.165 4.436 4.350 -0.132 0.000 0.204 41 E C 0.106 176.744 176.600 0.062 0.000 0.994 41 E CA 0.232 56.677 56.400 0.076 0.000 0.945 41 E CB 0.744 30.499 29.700 0.091 0.000 0.990 41 E HN 0.162 nan 8.360 nan 0.000 0.493 42 L N 0.240 121.493 121.223 0.050 0.000 2.386 42 L HA 0.282 4.543 4.340 -0.132 0.000 0.271 42 L C 1.271 178.165 176.870 0.041 0.000 0.993 42 L CA -0.376 54.491 54.840 0.044 0.000 0.819 42 L CB 2.225 44.314 42.059 0.049 0.000 1.294 42 L HN -0.223 nan 8.230 nan 0.000 0.414 43 T N 1.737 116.312 114.554 0.035 0.000 2.684 43 T HA -0.179 4.092 4.350 -0.132 0.000 0.267 43 T C 1.664 176.378 174.700 0.024 0.000 1.036 43 T CA 1.679 63.794 62.100 0.027 0.000 1.148 43 T CB -0.084 68.795 68.868 0.018 0.000 0.863 43 T HN 0.531 nan 8.240 nan 0.000 0.436 44 I N 1.513 122.099 120.570 0.026 0.000 2.493 44 I HA 0.029 4.120 4.170 -0.132 0.000 0.254 44 I C 2.364 178.506 176.117 0.041 0.000 1.160 44 I CA 0.978 62.296 61.300 0.029 0.000 1.445 44 I CB -0.858 37.162 38.000 0.034 0.000 1.086 44 I HN 0.229 nan 8.210 nan 0.000 0.433 45 G N -0.350 108.482 108.800 0.053 0.000 2.422 45 G HA2 -0.281 3.600 3.960 -0.132 0.000 0.218 45 G HA3 -0.281 3.600 3.960 -0.132 0.000 0.218 45 G C 1.673 176.592 174.900 0.031 0.000 1.146 45 G CA 1.005 46.137 45.100 0.053 0.000 0.769 45 G HN 0.564 nan 8.290 nan 0.000 0.547 46 S N 0.042 115.759 115.700 0.027 0.000 2.481 46 S HA 0.078 4.469 4.470 -0.132 0.000 0.231 46 S C 1.922 176.532 174.600 0.016 0.000 0.996 46 S CA 1.073 59.285 58.200 0.021 0.000 0.942 46 S CB -0.011 63.202 63.200 0.022 0.000 0.768 46 S HN 0.447 nan 8.310 nan 0.000 0.520 47 K N 0.413 120.824 120.400 0.017 0.000 2.323 47 K HA 0.306 4.547 4.320 -0.132 0.000 0.197 47 K C 0.178 176.785 176.600 0.012 0.000 1.043 47 K CA 0.020 56.315 56.287 0.012 0.000 0.997 47 K CB -0.074 32.432 32.500 0.010 0.000 0.807 47 K HN 0.377 nan 8.250 nan 0.000 0.497 48 L N 2.079 123.312 121.223 0.015 0.000 2.417 48 L HA 0.086 4.347 4.340 -0.132 0.000 0.268 48 L C 0.349 177.224 176.870 0.007 0.000 1.158 48 L CA -0.115 54.733 54.840 0.013 0.000 0.819 48 L CB 0.534 42.603 42.059 0.017 0.000 1.112 48 L HN 0.103 nan 8.230 nan 0.000 0.458 49 Q N 0.875 120.678 119.800 0.004 0.000 2.205 49 Q HA 0.095 4.356 4.340 -0.132 0.000 0.249 49 Q C 0.221 176.219 176.000 -0.002 0.000 0.948 49 Q CA -0.910 54.894 55.803 0.001 0.000 0.895 49 Q CB 1.539 30.277 28.738 0.001 0.000 1.249 49 Q HN 0.498 nan 8.270 nan 0.000 0.458 50 D N 1.185 121.583 120.400 -0.003 0.000 2.157 50 D HA -0.271 4.290 4.640 -0.132 0.000 0.191 50 D C 1.600 177.895 176.300 -0.010 0.000 1.004 50 D CA 2.037 56.033 54.000 -0.007 0.000 0.854 50 D CB -0.237 40.559 40.800 -0.006 0.000 0.936 50 D HN 0.676 nan 8.370 nan 0.000 0.446 51 A N 0.854 123.669 122.820 -0.008 0.000 1.883 51 A HA -0.233 4.008 4.320 -0.132 0.000 0.217 51 A C 2.120 179.697 177.584 -0.011 0.000 1.186 51 A CA 1.820 53.852 52.037 -0.009 0.000 0.624 51 A CB -0.583 18.413 19.000 -0.006 0.000 0.822 51 A HN 0.276 nan 8.150 nan 0.000 0.444 52 E N -0.358 119.837 120.200 -0.008 0.000 2.077 52 E HA -0.142 4.129 4.350 -0.132 0.000 0.193 52 E C 1.908 178.499 176.600 -0.015 0.000 0.989 52 E CA 1.218 57.613 56.400 -0.008 0.000 0.800 52 E CB -0.300 29.399 29.700 -0.001 0.000 0.746 52 E HN 0.706 nan 8.360 nan 0.000 0.452 53 I N 1.195 121.755 120.570 -0.017 0.000 2.226 53 I HA -0.265 3.826 4.170 -0.132 0.000 0.245 53 I C 2.597 178.688 176.117 -0.043 0.000 1.100 53 I CA 0.881 62.164 61.300 -0.029 0.000 1.374 53 I CB -0.372 37.613 38.000 -0.025 0.000 1.057 53 I HN 0.083 nan 8.210 nan 0.000 0.413 54 A N 0.931 123.731 122.820 -0.033 0.000 1.908 54 A HA -0.227 4.014 4.320 -0.132 0.000 0.218 54 A C 2.419 179.980 177.584 -0.039 0.000 1.181 54 A CA 1.646 53.661 52.037 -0.035 0.000 0.627 54 A CB -0.586 18.400 19.000 -0.024 0.000 0.818 54 A HN 0.330 nan 8.150 nan 0.000 0.445 55 R N -1.354 119.126 120.500 -0.033 0.000 2.090 55 R HA -0.048 4.213 4.340 -0.132 0.000 0.228 55 R C 2.134 178.406 176.300 -0.047 0.000 1.110 55 R CA 1.236 57.316 56.100 -0.032 0.000 0.973 55 R CB -0.507 29.781 30.300 -0.021 0.000 0.869 55 R HN 0.511 nan 8.270 nan 0.000 0.440 56 L N 0.973 122.162 121.223 -0.056 0.000 2.046 56 L HA -0.141 4.120 4.340 -0.132 0.000 0.208 56 L C 2.051 178.835 176.870 -0.143 0.000 1.077 56 L CA 1.767 56.555 54.840 -0.087 0.000 0.747 56 L CB -0.312 41.696 42.059 -0.085 0.000 0.896 56 L HN 0.136 nan 8.230 nan 0.000 0.432 57 M N -0.984 118.536 119.600 -0.135 0.000 2.213 57 M HA -0.195 4.207 4.480 -0.132 0.000 0.263 57 M C 2.063 178.301 176.300 -0.103 0.000 1.062 57 M CA 1.671 56.883 55.300 -0.146 0.000 1.105 57 M CB -0.508 32.026 32.600 -0.110 0.000 1.385 57 M HN 0.363 nan 8.290 nan 0.000 0.417 58 E N 0.552 120.709 120.200 -0.072 0.000 2.051 58 E HA -0.189 4.082 4.350 -0.132 0.000 0.192 58 E C 1.550 178.120 176.600 -0.050 0.000 0.991 58 E CA 1.140 57.511 56.400 -0.050 0.000 0.799 58 E CB -0.159 29.520 29.700 -0.035 0.000 0.748 58 E HN 0.488 nan 8.360 nan 0.000 0.449 59 D N 0.879 121.245 120.400 -0.057 0.000 2.144 59 D HA -0.126 4.435 4.640 -0.132 0.000 0.199 59 D C 2.066 178.332 176.300 -0.058 0.000 0.984 59 D CA 0.800 54.772 54.000 -0.047 0.000 0.834 59 D CB -0.141 40.636 40.800 -0.040 0.000 0.955 59 D HN 0.174 nan 8.370 nan 0.000 0.465 60 L N 0.338 121.498 121.223 -0.105 0.000 2.156 60 L HA -0.090 4.171 4.340 -0.132 0.000 0.208 60 L C 0.952 177.788 176.870 -0.055 0.000 1.095 60 L CA 0.481 55.252 54.840 -0.116 0.000 0.770 60 L CB -0.241 41.663 42.059 -0.259 0.000 0.914 60 L HN -0.115 nan 8.230 nan 0.000 0.439 61 D N 0.441 120.812 120.400 -0.049 0.000 2.545 61 D HA -0.009 4.552 4.640 -0.132 0.000 0.227 61 D C 1.393 177.688 176.300 -0.009 0.000 1.150 61 D CA -0.051 53.938 54.000 -0.019 0.000 1.046 61 D CB 0.413 41.201 40.800 -0.021 0.000 1.098 61 D HN -0.078 nan 8.370 nan 0.000 0.502 62 R N 2.088 122.587 120.500 -0.002 0.000 2.096 62 R HA -0.173 4.088 4.340 -0.132 0.000 0.240 62 R C 1.287 177.590 176.300 0.005 0.000 1.139 62 R CA 1.362 57.463 56.100 0.002 0.000 0.952 62 R CB -1.180 29.125 30.300 0.007 0.000 0.854 62 R HN 0.519 nan 8.270 nan 0.000 0.436 63 N N 1.209 119.915 118.700 0.011 0.000 2.383 63 N HA -0.052 4.609 4.740 -0.132 0.000 0.192 63 N C -0.389 175.127 175.510 0.009 0.000 1.141 63 N CA -0.051 53.006 53.050 0.012 0.000 0.851 63 N CB 0.054 38.551 38.487 0.018 0.000 0.976 63 N HN -0.110 nan 8.380 nan 0.000 0.465 64 K N 1.009 121.412 120.400 0.005 0.000 3.490 64 K HA -0.164 4.077 4.320 -0.132 0.000 0.273 64 K C -0.512 176.091 176.600 0.006 0.000 0.916 64 K CA 1.136 57.425 56.287 0.002 0.000 0.718 64 K CB -1.576 30.924 32.500 -0.000 0.000 1.477 64 K HN 0.769 nan 8.250 nan 0.000 0.452 65 D N -0.463 119.943 120.400 0.010 0.000 2.462 65 D HA 0.032 4.593 4.640 -0.132 0.000 0.221 65 D C 0.457 176.764 176.300 0.012 0.000 1.173 65 D CA -0.194 53.815 54.000 0.014 0.000 0.831 65 D CB 0.486 41.299 40.800 0.022 0.000 1.001 65 D HN 0.197 nan 8.370 nan 0.000 0.499 66 Q N -0.951 118.852 119.800 0.006 0.000 2.282 66 Q HA -0.156 4.105 4.340 -0.132 0.000 0.182 66 Q C -0.457 175.545 176.000 0.003 0.000 0.609 66 Q CA 1.382 57.185 55.803 0.000 0.000 1.397 66 Q CB -1.426 27.312 28.738 0.000 0.000 1.458 66 Q HN 0.541 nan 8.270 nan 0.000 0.852 67 E N -0.063 120.146 120.200 0.016 0.000 2.244 67 E HA 0.614 4.885 4.350 -0.132 0.000 0.266 67 E C -0.404 176.224 176.600 0.047 0.000 0.914 67 E CA -0.786 55.631 56.400 0.028 0.000 0.794 67 E CB 2.330 32.057 29.700 0.045 0.000 1.210 67 E HN -0.086 nan 8.360 nan 0.000 0.414 68 V N 3.858 123.812 119.914 0.067 0.000 2.334 68 V HA 0.125 4.166 4.120 -0.132 0.000 0.281 68 V C 0.087 176.323 176.094 0.236 0.000 1.016 68 V CA -0.873 61.496 62.300 0.116 0.000 0.832 68 V CB 0.921 32.802 31.823 0.096 0.000 0.999 68 V HN 0.595 nan 8.190 nan 0.000 0.439 69 N N 3.570 122.404 118.700 0.222 0.000 2.366 69 N HA 0.179 4.840 4.740 -0.132 0.000 0.277 69 N C 0.830 176.483 175.510 0.237 0.000 1.275 69 N CA -0.596 52.629 53.050 0.292 0.000 0.964 69 N CB 0.400 38.998 38.487 0.185 0.000 1.167 69 N HN 0.327 nan 8.380 nan 0.000 0.568 70 F N -0.422 119.444 119.950 -0.140 0.000 2.171 70 F HA -0.135 4.322 4.527 -0.118 0.000 0.300 70 F C 2.425 178.161 175.800 -0.107 0.000 1.090 70 F CA 1.559 59.248 58.000 -0.518 0.000 1.293 70 F CB -0.157 38.486 39.000 -0.596 0.000 1.013 70 F HN 0.522 nan 8.300 nan 0.000 0.486 71 Q N 0.895 120.695 119.800 -0.000 0.000 2.084 71 Q HA -0.229 4.032 4.340 -0.132 0.000 0.202 71 Q C 2.048 178.016 176.000 -0.053 0.000 0.978 71 Q CA 2.178 57.963 55.803 -0.030 0.000 0.844 71 Q CB -0.329 28.431 28.738 0.038 0.000 0.898 71 Q HN 0.580 nan 8.270 nan 0.000 0.426 72 E N -0.852 119.356 120.200 0.014 0.000 2.106 72 E HA -0.195 4.076 4.350 -0.132 0.000 0.192 72 E C 1.844 178.486 176.600 0.071 0.000 0.984 72 E CA 1.074 57.498 56.400 0.039 0.000 0.806 72 E CB -0.298 29.441 29.700 0.065 0.000 0.750 72 E HN 0.393 nan 8.360 nan 0.000 0.458 73 Y N 1.227 121.479 120.300 -0.081 0.000 2.200 73 Y HA -0.211 4.298 4.550 -0.068 0.000 0.290 73 Y C 2.092 177.907 175.900 -0.141 0.000 1.137 73 Y CA 1.013 59.092 58.100 -0.034 0.000 1.163 73 Y CB -0.272 38.159 38.460 -0.048 0.000 0.988 73 Y HN -0.202 nan 8.280 nan 0.000 0.518 74 V N -0.154 119.519 119.914 -0.401 0.000 2.407 74 V HA -0.322 3.720 4.120 -0.132 0.000 0.248 74 V C 2.265 178.213 176.094 -0.243 0.000 1.055 74 V CA 2.413 64.445 62.300 -0.446 0.000 1.049 74 V CB -1.081 30.512 31.823 -0.383 0.000 0.662 74 V HN 0.505 nan 8.190 nan 0.000 0.455 75 T N 0.126 114.607 114.554 -0.122 0.000 2.746 75 T HA -0.185 4.086 4.350 -0.132 0.000 0.267 75 T C 1.691 176.394 174.700 0.004 0.000 1.039 75 T CA 1.816 63.888 62.100 -0.046 0.000 1.142 75 T CB -0.376 68.489 68.868 -0.006 0.000 0.866 75 T HN 0.454 nan 8.240 nan 0.000 0.444 76 F N 2.062 121.910 119.950 -0.170 0.000 2.102 76 F HA -0.002 4.463 4.527 -0.104 0.000 0.298 76 F C 1.881 177.558 175.800 -0.204 0.000 1.105 76 F CA 0.889 58.796 58.000 -0.155 0.000 1.239 76 F CB -0.811 38.110 39.000 -0.132 0.000 0.991 76 F HN 0.074 nan 8.300 nan 0.000 0.474 77 L N -0.187 120.786 121.223 -0.417 0.000 2.046 77 L HA -0.146 4.115 4.340 -0.132 0.000 0.208 77 L C 2.814 179.493 176.870 -0.317 0.000 1.077 77 L CA 1.367 55.899 54.840 -0.513 0.000 0.747 77 L CB -1.732 40.009 42.059 -0.531 0.000 0.896 77 L HN 0.324 nan 8.230 nan 0.000 0.432 78 G N -0.222 108.448 108.800 -0.216 0.000 2.446 78 G HA2 -0.262 3.619 3.960 -0.132 0.000 0.217 78 G HA3 -0.262 3.619 3.960 -0.132 0.000 0.217 78 G C 1.792 176.626 174.900 -0.111 0.000 1.168 78 G CA 0.881 45.898 45.100 -0.139 0.000 0.771 78 G HN 0.468 nan 8.290 nan 0.000 0.551 79 A N 0.574 123.339 122.820 -0.091 0.000 1.902 79 A HA 0.063 4.304 4.320 -0.132 0.000 0.217 79 A C 2.455 179.990 177.584 -0.082 0.000 1.181 79 A CA 1.387 53.395 52.037 -0.049 0.000 0.623 79 A CB -0.433 18.581 19.000 0.023 0.000 0.818 79 A HN 0.362 nan 8.150 nan 0.000 0.443 80 L N -0.895 120.214 121.223 -0.191 0.000 2.083 80 L HA -0.188 4.073 4.340 -0.132 0.000 0.209 80 L C 3.072 179.891 176.870 -0.084 0.000 1.083 80 L CA 0.999 55.725 54.840 -0.190 0.000 0.752 80 L CB -0.541 41.283 42.059 -0.391 0.000 0.899 80 L HN 0.446 nan 8.230 nan 0.000 0.433 81 A N 0.155 122.903 122.820 -0.120 0.000 1.898 81 A HA -0.130 4.111 4.320 -0.132 0.000 0.216 81 A C 2.248 179.824 177.584 -0.013 0.000 1.181 81 A CA 1.258 53.240 52.037 -0.092 0.000 0.620 81 A CB -0.594 18.324 19.000 -0.136 0.000 0.819 81 A HN 0.348 nan 8.150 nan 0.000 0.442 82 L N -0.617 120.592 121.223 -0.022 0.000 2.056 82 L HA -0.162 4.099 4.340 -0.132 0.000 0.207 82 L C 2.472 179.359 176.870 0.028 0.000 1.078 82 L CA 1.168 56.008 54.840 0.001 0.000 0.749 82 L CB -0.548 41.505 42.059 -0.010 0.000 0.901 82 L HN 0.366 nan 8.230 nan 0.000 0.433 83 I N -1.288 119.297 120.570 0.026 0.000 2.179 83 I HA -0.360 3.731 4.170 -0.132 0.000 0.242 83 I C 2.560 178.712 176.117 0.058 0.000 1.088 83 I CA 1.621 62.938 61.300 0.028 0.000 1.357 83 I CB -0.357 37.651 38.000 0.013 0.000 1.051 83 I HN 0.178 nan 8.210 nan 0.000 0.409 84 Y N 1.754 122.023 120.300 -0.053 0.000 2.097 84 Y HA -0.379 4.109 4.550 -0.103 0.000 0.282 84 Y C 2.520 178.399 175.900 -0.035 0.000 1.152 84 Y CA 2.271 60.343 58.100 -0.046 0.000 1.136 84 Y CB -0.207 38.218 38.460 -0.058 0.000 0.975 84 Y HN 0.189 nan 8.280 nan 0.000 0.498 85 N N 0.056 118.915 118.700 0.266 0.000 2.120 85 N HA -0.203 4.458 4.740 -0.132 0.000 0.188 85 N C 1.674 177.229 175.510 0.075 0.000 1.024 85 N CA 1.760 54.908 53.050 0.162 0.000 0.852 85 N CB -0.195 38.340 38.487 0.080 0.000 1.003 85 N HN 0.316 nan 8.380 nan 0.000 0.424 86 E N -0.030 120.197 120.200 0.045 0.000 2.106 86 E HA -0.094 4.177 4.350 -0.132 0.000 0.192 86 E C 1.856 178.451 176.600 -0.008 0.000 0.984 86 E CA 1.011 57.419 56.400 0.014 0.000 0.806 86 E CB -0.439 29.265 29.700 0.008 0.000 0.750 86 E HN 0.510 nan 8.360 nan 0.000 0.458 87 A N 1.024 123.826 122.820 -0.030 0.000 1.873 87 A HA -0.121 4.120 4.320 -0.132 0.000 0.215 87 A C 2.119 179.656 177.584 -0.078 0.000 1.186 87 A CA 0.881 52.876 52.037 -0.071 0.000 0.616 87 A CB -0.522 18.402 19.000 -0.127 0.000 0.823 87 A HN 0.233 nan 8.150 nan 0.000 0.442 88 L N -0.570 120.603 121.223 -0.084 0.000 2.633 88 L HA 0.055 4.316 4.340 -0.132 0.000 0.235 88 L C 1.809 178.672 176.870 -0.013 0.000 1.163 88 L CA 1.629 56.435 54.840 -0.057 0.000 0.859 88 L CB -0.377 41.676 42.059 -0.010 0.000 0.973 88 L HN 0.462 nan 8.230 nan 0.000 0.451 89 K N -1.638 118.756 120.400 -0.009 0.000 2.367 89 K HA 0.237 4.478 4.320 -0.132 0.000 0.195 89 K C 0.875 177.470 176.600 -0.009 0.000 1.060 89 K CA 0.460 56.746 56.287 -0.001 0.000 1.022 89 K CB 0.315 32.819 32.500 0.006 0.000 0.894 89 K HN 0.345 nan 8.250 nan 0.000 0.540 90 G N 0.000 108.789 108.800 -0.018 0.000 5.446 90 G HA2 0.000 3.881 3.960 -0.132 0.000 0.244 90 G HA3 0.000 3.881 3.960 -0.132 0.000 0.244 90 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 90 G HN 0.000 nan 8.290 nan 0.000 0.925