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 1hq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFDLNDFLEQ LRQXXXXXXX DDKVLVRMEA IINSMTMKER AKPEIIKGSR DATA SEQUENCE KRRIAAGSGM QVQDVNRLLK QFDDMQRMMK KMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 175.001 174.900 0.168 0.000 0.946 1 G CA 0.000 45.174 45.100 0.123 0.000 0.502 2 F N 3.719 123.717 119.950 0.081 0.000 2.538 2 F HA 0.397 4.923 4.527 -0.002 0.000 0.382 2 F C 0.532 176.481 175.800 0.248 0.000 1.069 2 F CA 0.088 58.165 58.000 0.129 0.000 1.138 2 F CB 0.623 39.668 39.000 0.075 0.000 1.068 2 F HN 0.596 nan 8.300 nan 0.000 0.556 3 D N 3.539 123.802 120.400 -0.228 0.000 2.801 3 D HA 0.199 4.839 4.640 -0.000 0.000 0.277 3 D C 0.600 176.715 176.300 -0.308 0.000 1.125 3 D CA -0.523 53.431 54.000 -0.076 0.000 1.102 3 D CB 0.287 41.044 40.800 -0.072 0.000 1.400 3 D HN 0.405 nan 8.370 nan 0.000 0.601 4 L N -0.229 120.730 121.223 -0.441 0.000 2.291 4 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 4 L C 1.795 178.571 176.870 -0.158 0.000 1.120 4 L CA 0.590 55.189 54.840 -0.402 0.000 0.799 4 L CB -0.520 41.272 42.059 -0.446 0.000 0.925 4 L HN 0.338 nan 8.230 nan 0.000 0.446 5 N N 0.178 118.784 118.700 -0.158 0.000 2.084 5 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 5 N C 1.292 176.738 175.510 -0.108 0.000 1.030 5 N CA 1.576 54.563 53.050 -0.105 0.000 0.849 5 N CB -0.312 38.122 38.487 -0.088 0.000 1.012 5 N HN 0.365 nan 8.380 nan 0.000 0.423 6 D N 0.549 120.828 120.400 -0.202 0.000 2.097 6 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 6 D C 1.795 178.030 176.300 -0.108 0.000 0.989 6 D CA 0.586 54.452 54.000 -0.223 0.000 0.827 6 D CB -0.492 39.981 40.800 -0.546 0.000 0.966 6 D HN 0.137 nan 8.370 nan 0.000 0.456 7 F N 1.613 121.348 119.950 -0.358 0.000 2.095 7 F HA -0.170 4.358 4.527 0.002 0.000 0.298 7 F C 2.220 178.045 175.800 0.041 0.000 1.104 7 F CA 0.760 58.781 58.000 0.034 0.000 1.232 7 F CB -0.575 38.532 39.000 0.178 0.000 0.987 7 F HN -0.113 nan 8.300 nan 0.000 0.475 8 L N 0.615 121.827 121.223 -0.018 0.000 2.042 8 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 8 L C 2.187 179.001 176.870 -0.093 0.000 1.076 8 L CA 2.238 57.019 54.840 -0.098 0.000 0.749 8 L CB -1.045 40.983 42.059 -0.051 0.000 0.893 8 L HN 0.176 nan 8.230 nan 0.000 0.432 9 E N -0.738 119.433 120.200 -0.050 0.000 2.208 9 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 9 E C 2.177 178.763 176.600 -0.023 0.000 0.988 9 E CA 1.081 57.464 56.400 -0.029 0.000 0.828 9 E CB -0.125 29.572 29.700 -0.005 0.000 0.763 9 E HN 0.651 nan 8.360 nan 0.000 0.478 10 Q N -0.427 119.365 119.800 -0.013 0.000 2.123 10 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 10 Q C 2.119 178.056 176.000 -0.105 0.000 0.966 10 Q CA 1.038 56.836 55.803 -0.008 0.000 0.845 10 Q CB -0.024 28.768 28.738 0.091 0.000 0.907 10 Q HN 0.347 nan 8.270 nan 0.000 0.439 11 L N 0.187 121.274 121.223 -0.226 0.000 2.191 11 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 11 L C 0.786 177.589 176.870 -0.111 0.000 1.103 11 L CA 0.966 55.677 54.840 -0.216 0.000 0.769 11 L CB -0.145 41.743 42.059 -0.285 0.000 0.908 11 L HN 0.023 nan 8.230 nan 0.000 0.438 12 R N 0.992 121.442 120.500 -0.082 0.000 4.017 12 R HA 0.124 4.464 4.340 -0.000 0.000 0.272 12 R C -0.051 176.231 176.300 -0.030 0.000 1.516 12 R CA -0.390 55.681 56.100 -0.048 0.000 1.519 12 R CB 0.133 30.410 30.300 -0.039 0.000 1.422 12 R HN 0.182 nan 8.270 nan 0.000 0.719 22 D N -1.502 118.895 120.400 -0.005 0.000 3.786 22 D HA -0.157 4.483 4.640 -0.000 0.000 0.174 22 D C 1.591 177.892 176.300 0.001 0.000 1.525 22 D CA 3.733 57.731 54.000 -0.004 0.000 0.824 22 D CB -1.789 39.008 40.800 -0.004 0.000 0.790 22 D HN 1.718 nan 8.370 nan 0.000 0.449 23 K N -0.838 119.564 120.400 0.002 0.000 2.546 23 K HA 0.640 4.959 4.320 -0.000 0.000 0.198 23 K C 1.877 178.483 176.600 0.010 0.000 1.028 23 K CA 1.739 58.029 56.287 0.006 0.000 1.150 23 K CB -0.391 32.112 32.500 0.006 0.000 0.876 23 K HN 2.060 nan 8.250 nan 0.000 0.508 24 V N -5.039 114.881 119.914 0.009 0.000 3.734 24 V HA -0.071 4.049 4.120 -0.000 0.000 0.239 24 V C 1.220 177.318 176.094 0.006 0.000 1.716 24 V CA 0.398 62.707 62.300 0.015 0.000 0.868 24 V CB -1.019 30.817 31.823 0.022 0.000 0.887 24 V HN 0.143 nan 8.190 nan 0.000 0.451 25 L N 1.316 122.536 121.223 -0.006 0.000 2.056 25 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 25 L C 2.509 179.365 176.870 -0.023 0.000 1.078 25 L CA 2.879 57.704 54.840 -0.024 0.000 0.749 25 L CB -0.655 41.386 42.059 -0.031 0.000 0.901 25 L HN 0.483 nan 8.230 nan 0.000 0.433 26 V N -0.217 119.689 119.914 -0.014 0.000 2.427 26 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 26 V C 2.654 178.744 176.094 -0.006 0.000 1.051 26 V CA 1.447 63.739 62.300 -0.013 0.000 1.048 26 V CB -0.525 31.292 31.823 -0.009 0.000 0.666 26 V HN 0.422 nan 8.190 nan 0.000 0.456 27 R N -0.794 119.707 120.500 0.001 0.000 2.115 27 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 27 R C 2.316 178.626 176.300 0.016 0.000 1.100 27 R CA 1.380 57.485 56.100 0.009 0.000 0.980 27 R CB -0.273 30.035 30.300 0.014 0.000 0.875 27 R HN 0.451 nan 8.270 nan 0.000 0.445 28 M N -0.003 119.608 119.600 0.018 0.000 2.132 28 M HA -0.138 4.341 4.480 -0.000 0.000 0.263 28 M C 1.824 178.135 176.300 0.019 0.000 1.065 28 M CA 1.658 56.980 55.300 0.037 0.000 1.122 28 M CB -0.178 32.444 32.600 0.037 0.000 1.365 28 M HN 0.105 nan 8.290 nan 0.000 0.411 29 E N 0.734 120.925 120.200 -0.014 0.000 2.085 29 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 29 E C 2.111 178.706 176.600 -0.009 0.000 0.994 29 E CA 1.377 57.764 56.400 -0.022 0.000 0.801 29 E CB -0.237 29.443 29.700 -0.034 0.000 0.743 29 E HN 0.519 nan 8.360 nan 0.000 0.453 30 A N 1.150 123.968 122.820 -0.004 0.000 1.902 30 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 30 A C 2.185 179.769 177.584 0.001 0.000 1.181 30 A CA 1.163 53.198 52.037 -0.003 0.000 0.623 30 A CB -0.612 18.388 19.000 -0.000 0.000 0.818 30 A HN 0.152 nan 8.150 nan 0.000 0.443 31 I N -0.285 120.291 120.570 0.010 0.000 2.208 31 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 31 I C 2.253 178.371 176.117 0.002 0.000 1.097 31 I CA 1.494 62.801 61.300 0.012 0.000 1.363 31 I CB -0.337 37.680 38.000 0.029 0.000 1.051 31 I HN 0.316 nan 8.210 nan 0.000 0.413 32 I N 0.685 121.258 120.570 0.005 0.000 2.286 32 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 32 I C 1.896 177.999 176.117 -0.023 0.000 1.115 32 I CA 1.091 62.383 61.300 -0.014 0.000 1.392 32 I CB -0.557 37.440 38.000 -0.006 0.000 1.065 32 I HN 0.279 nan 8.210 nan 0.000 0.418 33 N N 0.342 119.032 118.700 -0.017 0.000 2.443 33 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 33 N C 1.689 177.189 175.510 -0.017 0.000 1.037 33 N CA 0.885 53.924 53.050 -0.019 0.000 0.896 33 N CB -0.133 38.344 38.487 -0.016 0.000 0.959 33 N HN 0.179 nan 8.380 nan 0.000 0.442 34 S N -0.099 115.592 115.700 -0.016 0.000 2.575 34 S HA 0.248 4.717 4.470 -0.000 0.000 0.215 34 S C 0.760 175.348 174.600 -0.020 0.000 0.966 34 S CA -0.060 58.131 58.200 -0.015 0.000 0.911 34 S CB 0.312 63.506 63.200 -0.010 0.000 0.780 34 S HN 0.242 nan 8.310 nan 0.000 0.514 35 M N 1.777 121.361 119.600 -0.027 0.000 2.291 35 M HA 0.198 4.677 4.480 -0.000 0.000 0.324 35 M C 0.835 177.114 176.300 -0.034 0.000 1.148 35 M CA -0.355 54.924 55.300 -0.035 0.000 1.104 35 M CB 0.767 33.336 32.600 -0.052 0.000 1.483 35 M HN 0.112 nan 8.290 nan 0.000 0.467 36 T N -1.298 113.236 114.554 -0.033 0.000 2.828 36 T HA 0.215 4.565 4.350 -0.000 0.000 0.290 36 T C 1.134 175.811 174.700 -0.039 0.000 1.019 36 T CA -0.796 61.285 62.100 -0.031 0.000 1.031 36 T CB 0.818 69.671 68.868 -0.026 0.000 1.001 36 T HN 0.609 nan 8.240 nan 0.000 0.531 37 M N 0.577 120.157 119.600 -0.034 0.000 2.159 37 M HA -0.049 4.430 4.480 -0.000 0.000 0.263 37 M C 2.232 178.507 176.300 -0.041 0.000 1.063 37 M CA 1.684 56.961 55.300 -0.038 0.000 1.110 37 M CB -0.953 31.630 32.600 -0.030 0.000 1.374 37 M HN 0.754 nan 8.290 nan 0.000 0.411 38 K N 0.209 120.589 120.400 -0.033 0.000 2.063 38 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 38 K C 1.839 178.414 176.600 -0.043 0.000 1.048 38 K CA 1.451 57.719 56.287 -0.032 0.000 0.928 38 K CB -0.119 32.367 32.500 -0.023 0.000 0.713 38 K HN 0.441 nan 8.250 nan 0.000 0.442 39 E N 0.271 120.442 120.200 -0.049 0.000 2.072 39 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 39 E C 2.055 178.593 176.600 -0.103 0.000 0.985 39 E CA 0.966 57.327 56.400 -0.065 0.000 0.801 39 E CB 0.044 29.709 29.700 -0.058 0.000 0.750 39 E HN 0.231 nan 8.360 nan 0.000 0.452 40 R N 0.358 120.795 120.500 -0.105 0.000 2.115 40 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 40 R C 2.261 178.470 176.300 -0.153 0.000 1.111 40 R CA 1.063 57.073 56.100 -0.150 0.000 0.976 40 R CB -0.182 30.048 30.300 -0.116 0.000 0.870 40 R HN 0.088 nan 8.270 nan 0.000 0.445 41 A N 0.979 123.743 122.820 -0.094 0.000 2.016 41 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 41 A C 1.271 178.828 177.584 -0.046 0.000 1.162 41 A CA 0.833 52.831 52.037 -0.064 0.000 0.662 41 A CB 0.159 19.136 19.000 -0.038 0.000 0.812 41 A HN 0.138 nan 8.150 nan 0.000 0.450 42 K N -0.504 119.865 120.400 -0.051 0.000 2.992 42 K HA 0.310 4.630 4.320 -0.000 0.000 0.178 42 K C -2.585 173.997 176.600 -0.030 0.000 1.122 42 K CA -1.387 54.889 56.287 -0.017 0.000 0.926 42 K CB 1.090 33.586 32.500 -0.007 0.000 1.121 42 K HN -0.036 nan 8.250 nan 0.000 0.610 43 P HA -0.212 nan 4.420 nan 0.000 0.223 43 P C 0.701 177.998 177.300 -0.005 0.000 1.144 43 P CA 0.920 63.970 63.100 -0.084 0.000 0.783 43 P CB 0.198 31.775 31.700 -0.205 0.000 0.771 44 E N 0.833 121.052 120.200 0.033 0.000 2.333 44 E HA -0.169 4.180 4.350 -0.000 0.000 0.198 44 E C 1.737 178.344 176.600 0.013 0.000 1.007 44 E CA 1.017 57.437 56.400 0.033 0.000 0.845 44 E CB -1.122 28.602 29.700 0.039 0.000 0.766 44 E HN 0.422 nan 8.360 nan 0.000 0.507 45 I N -1.243 119.327 120.570 0.000 0.000 3.291 45 I HA 0.114 4.284 4.170 -0.000 0.000 0.279 45 I C 0.933 177.046 176.117 -0.007 0.000 1.294 45 I CA -0.005 61.293 61.300 -0.004 0.000 1.428 45 I CB -0.253 37.742 38.000 -0.009 0.000 1.070 45 I HN -0.169 nan 8.210 nan 0.000 0.478 46 I N 3.990 124.554 120.570 -0.010 0.000 2.311 46 I HA 0.143 4.313 4.170 -0.000 0.000 0.297 46 I C 0.333 176.448 176.117 -0.003 0.000 1.131 46 I CA 0.108 61.401 61.300 -0.012 0.000 1.289 46 I CB -0.147 37.839 38.000 -0.022 0.000 1.446 46 I HN 0.180 nan 8.210 nan 0.000 0.524 47 K N 3.922 124.321 120.400 -0.002 0.000 2.512 47 K HA 0.473 4.793 4.320 -0.000 0.000 0.272 47 K C 1.367 177.968 176.600 0.001 0.000 1.033 47 K CA -0.432 55.855 56.287 0.001 0.000 1.096 47 K CB -0.156 32.346 32.500 0.002 0.000 1.498 47 K HN 0.424 nan 8.250 nan 0.000 0.629 48 G N 0.451 109.252 108.800 0.002 0.000 2.446 48 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 48 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 48 G C 1.641 176.541 174.900 0.000 0.000 1.168 48 G CA 1.537 46.638 45.100 0.002 0.000 0.771 48 G HN 0.487 nan 8.290 nan 0.000 0.551 49 S N 0.016 115.716 115.700 -0.001 0.000 2.368 49 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 49 S C 2.501 177.099 174.600 -0.003 0.000 1.029 49 S CA 1.245 59.444 58.200 -0.002 0.000 0.988 49 S CB -0.189 63.010 63.200 -0.002 0.000 0.838 49 S HN 0.432 nan 8.310 nan 0.000 0.462 50 R N 0.691 121.188 120.500 -0.005 0.000 2.092 50 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 50 R C 2.502 178.797 176.300 -0.007 0.000 1.119 50 R CA 1.382 57.477 56.100 -0.008 0.000 0.970 50 R CB -0.176 30.117 30.300 -0.012 0.000 0.864 50 R HN 0.383 nan 8.270 nan 0.000 0.440 51 K N 0.292 120.690 120.400 -0.004 0.000 2.057 51 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 51 K C 2.160 178.760 176.600 -0.000 0.000 1.049 51 K CA 1.324 57.610 56.287 -0.002 0.000 0.931 51 K CB -0.078 32.423 32.500 0.002 0.000 0.714 51 K HN 0.137 nan 8.250 nan 0.000 0.440 52 R N 0.378 120.878 120.500 -0.000 0.000 2.096 52 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 52 R C 2.467 178.766 176.300 -0.001 0.000 1.127 52 R CA 1.126 57.226 56.100 0.000 0.000 0.968 52 R CB -0.172 30.128 30.300 0.000 0.000 0.861 52 R HN 0.157 nan 8.270 nan 0.000 0.440 53 R N 1.028 121.527 120.500 -0.003 0.000 2.066 53 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 53 R C 2.171 178.468 176.300 -0.005 0.000 1.131 53 R CA 1.405 57.502 56.100 -0.004 0.000 0.955 53 R CB -0.204 30.093 30.300 -0.006 0.000 0.851 53 R HN 0.172 nan 8.270 nan 0.000 0.432 54 I N 0.781 121.348 120.570 -0.006 0.000 2.226 54 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 54 I C 2.619 178.735 176.117 -0.002 0.000 1.100 54 I CA 1.279 62.575 61.300 -0.006 0.000 1.374 54 I CB -0.393 37.602 38.000 -0.009 0.000 1.057 54 I HN 0.268 nan 8.210 nan 0.000 0.413 55 A N 0.856 123.677 122.820 0.001 0.000 1.858 55 A HA -0.198 4.121 4.320 -0.000 0.000 0.216 55 A C 2.560 180.146 177.584 0.003 0.000 1.190 55 A CA 2.056 54.096 52.037 0.004 0.000 0.617 55 A CB -1.045 17.958 19.000 0.005 0.000 0.827 55 A HN 0.420 nan 8.150 nan 0.000 0.443 56 A N -0.684 122.136 122.820 0.001 0.000 1.933 56 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 56 A C 2.359 179.943 177.584 -0.000 0.000 1.175 56 A CA 1.937 53.975 52.037 0.001 0.000 0.628 56 A CB -1.336 17.664 19.000 -0.000 0.000 0.814 56 A HN 0.830 nan 8.150 nan 0.000 0.444 57 G N -0.596 108.203 108.800 -0.002 0.000 2.509 57 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 57 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 57 G C 1.498 176.397 174.900 -0.002 0.000 1.124 57 G CA 1.436 46.534 45.100 -0.003 0.000 0.776 57 G HN 0.902 nan 8.290 nan 0.000 0.547 58 S N -1.305 114.395 115.700 -0.001 0.000 2.554 58 S HA 0.413 4.883 4.470 -0.000 0.000 0.226 58 S C 1.554 176.156 174.600 0.002 0.000 0.980 58 S CA 0.795 58.995 58.200 0.001 0.000 0.939 58 S CB 0.324 63.525 63.200 0.002 0.000 0.832 58 S HN 1.357 nan 8.310 nan 0.000 0.486 59 G N 1.812 110.613 108.800 0.002 0.000 2.198 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 59 G C -0.023 174.880 174.900 0.005 0.000 1.025 59 G CA 0.771 45.873 45.100 0.003 0.000 0.769 59 G HN 0.436 nan 8.290 nan 0.000 0.507 60 M N -1.140 118.464 119.600 0.006 0.000 2.852 60 M HA 0.521 5.000 4.480 -0.000 0.000 0.301 60 M C 0.364 176.670 176.300 0.009 0.000 1.229 60 M CA -0.742 54.563 55.300 0.009 0.000 0.832 60 M CB 1.141 33.748 32.600 0.012 0.000 1.726 60 M HN 0.086 nan 8.290 nan 0.000 0.497 61 Q N 0.258 120.065 119.800 0.011 0.000 2.193 61 Q HA 0.358 4.698 4.340 -0.000 0.000 0.246 61 Q C 1.129 177.136 176.000 0.012 0.000 0.959 61 Q CA -0.369 55.440 55.803 0.010 0.000 0.904 61 Q CB 1.643 30.387 28.738 0.010 0.000 1.238 61 Q HN 0.494 nan 8.270 nan 0.000 0.469 62 V N 1.436 121.356 119.914 0.010 0.000 2.469 62 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 62 V C 2.374 178.477 176.094 0.014 0.000 1.064 62 V CA 2.483 64.789 62.300 0.011 0.000 1.066 62 V CB -0.683 31.145 31.823 0.008 0.000 0.667 62 V HN 0.766 nan 8.190 nan 0.000 0.461 63 Q N -0.470 119.338 119.800 0.014 0.000 2.224 63 Q HA -0.222 4.117 4.340 -0.000 0.000 0.203 63 Q C 1.538 177.552 176.000 0.023 0.000 0.970 63 Q CA 1.806 57.619 55.803 0.017 0.000 0.865 63 Q CB -0.482 28.265 28.738 0.016 0.000 0.922 63 Q HN 0.566 nan 8.270 nan 0.000 0.445 64 D N 1.202 121.616 120.400 0.023 0.000 2.144 64 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 64 D C 2.146 178.468 176.300 0.036 0.000 0.978 64 D CA 1.254 55.272 54.000 0.030 0.000 0.833 64 D CB 0.043 40.858 40.800 0.026 0.000 0.961 64 D HN 0.162 nan 8.370 nan 0.000 0.470 65 V N 2.045 121.977 119.914 0.029 0.000 2.343 65 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 65 V C 2.119 178.234 176.094 0.034 0.000 1.051 65 V CA 1.387 63.705 62.300 0.029 0.000 1.036 65 V CB -0.513 31.320 31.823 0.017 0.000 0.654 65 V HN 0.116 nan 8.190 nan 0.000 0.451 66 N N 0.247 118.965 118.700 0.029 0.000 2.104 66 N HA -0.194 4.545 4.740 -0.000 0.000 0.190 66 N C 1.992 177.527 175.510 0.041 0.000 1.024 66 N CA 1.521 54.589 53.050 0.031 0.000 0.853 66 N CB -0.497 38.005 38.487 0.024 0.000 1.008 66 N HN 0.421 nan 8.380 nan 0.000 0.424 67 R N 0.996 121.522 120.500 0.045 0.000 2.081 67 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 67 R C 2.076 178.424 176.300 0.081 0.000 1.131 67 R CA 0.713 56.846 56.100 0.055 0.000 0.960 67 R CB -0.526 29.805 30.300 0.051 0.000 0.856 67 R HN 0.203 nan 8.270 nan 0.000 0.436 68 L N 1.489 122.770 121.223 0.096 0.000 2.042 68 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 68 L C 2.112 179.059 176.870 0.130 0.000 1.076 68 L CA 1.717 56.646 54.840 0.149 0.000 0.749 68 L CB -0.797 41.345 42.059 0.139 0.000 0.893 68 L HN 0.320 nan 8.230 nan 0.000 0.432 69 L N -0.069 121.206 121.223 0.086 0.000 2.141 69 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 69 L C 2.619 179.547 176.870 0.098 0.000 1.094 69 L CA 1.128 56.025 54.840 0.094 0.000 0.763 69 L CB -0.528 41.569 42.059 0.062 0.000 0.908 69 L HN 0.253 nan 8.230 nan 0.000 0.437 70 K N 0.558 120.994 120.400 0.059 0.000 2.057 70 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 70 K C 2.058 178.660 176.600 0.003 0.000 1.050 70 K CA 1.539 57.842 56.287 0.027 0.000 0.935 70 K CB -0.175 32.341 32.500 0.026 0.000 0.715 70 K HN 0.240 nan 8.250 nan 0.000 0.439 71 Q N -0.920 118.905 119.800 0.043 0.000 2.084 71 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 71 Q C 1.944 177.864 176.000 -0.133 0.000 0.978 71 Q CA 1.787 57.623 55.803 0.056 0.000 0.844 71 Q CB -0.335 28.536 28.738 0.222 0.000 0.898 71 Q HN 0.377 nan 8.270 nan 0.000 0.426 72 F N 1.786 121.453 119.950 -0.473 0.000 2.095 72 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 72 F C 1.715 177.302 175.800 -0.356 0.000 1.104 72 F CA 2.073 59.548 58.000 -0.875 0.000 1.232 72 F CB -0.399 38.197 39.000 -0.673 0.000 0.987 72 F HN 0.058 nan 8.300 nan 0.000 0.475 73 D N -0.124 120.053 120.400 -0.372 0.000 2.117 73 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 73 D C 1.760 177.859 176.300 -0.334 0.000 0.987 73 D CA 1.812 55.584 54.000 -0.381 0.000 0.829 73 D CB -0.245 40.485 40.800 -0.117 0.000 0.961 73 D HN 0.295 nan 8.370 nan 0.000 0.460 74 D N -0.407 119.860 120.400 -0.222 0.000 2.144 74 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 74 D C 1.879 178.052 176.300 -0.212 0.000 0.984 74 D CA 0.708 54.610 54.000 -0.163 0.000 0.834 74 D CB -0.290 40.460 40.800 -0.083 0.000 0.955 74 D HN 0.305 nan 8.370 nan 0.000 0.465 75 M N 0.479 119.921 119.600 -0.264 0.000 2.200 75 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 75 M C 1.990 177.996 176.300 -0.491 0.000 1.066 75 M CA 1.338 56.478 55.300 -0.265 0.000 1.127 75 M CB -0.131 32.448 32.600 -0.034 0.000 1.379 75 M HN -0.120 nan 8.290 nan 0.000 0.420 76 Q N -0.357 119.105 119.800 -0.563 0.000 2.124 76 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 76 Q C 2.077 177.883 176.000 -0.324 0.000 0.977 76 Q CA 1.588 57.111 55.803 -0.467 0.000 0.850 76 Q CB -0.003 28.397 28.738 -0.563 0.000 0.901 76 Q HN 0.528 nan 8.270 nan 0.000 0.429 77 R N -0.129 120.204 120.500 -0.278 0.000 2.066 77 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 77 R C 2.437 178.636 176.300 -0.168 0.000 1.131 77 R CA 1.662 57.654 56.100 -0.180 0.000 0.955 77 R CB -0.321 29.892 30.300 -0.145 0.000 0.851 77 R HN 0.394 nan 8.270 nan 0.000 0.432 78 M N 0.214 119.697 119.600 -0.194 0.000 2.086 78 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 78 M C 1.898 178.081 176.300 -0.194 0.000 1.067 78 M CA 1.596 56.796 55.300 -0.167 0.000 1.116 78 M CB 0.056 32.565 32.600 -0.152 0.000 1.348 78 M HN 0.117 nan 8.290 nan 0.000 0.407 79 M N 0.303 119.718 119.600 -0.308 0.000 2.202 79 M HA -0.214 4.265 4.480 -0.000 0.000 0.262 79 M C 1.873 178.071 176.300 -0.170 0.000 1.063 79 M CA 1.530 56.653 55.300 -0.294 0.000 1.097 79 M CB -1.270 31.002 32.600 -0.546 0.000 1.382 79 M HN 0.296 nan 8.290 nan 0.000 0.413 80 K N 0.428 120.739 120.400 -0.149 0.000 2.097 80 K HA -0.141 4.178 4.320 -0.000 0.000 0.206 80 K C 1.978 178.538 176.600 -0.068 0.000 1.049 80 K CA 1.222 57.460 56.287 -0.081 0.000 0.933 80 K CB -0.079 32.379 32.500 -0.070 0.000 0.717 80 K HN 0.363 nan 8.250 nan 0.000 0.442 81 K N -0.034 120.317 120.400 -0.081 0.000 2.262 81 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 81 K C 1.986 178.554 176.600 -0.053 0.000 1.049 81 K CA 0.436 56.687 56.287 -0.060 0.000 0.979 81 K CB 0.156 32.619 32.500 -0.061 0.000 0.773 81 K HN 0.004 nan 8.250 nan 0.000 0.474 82 M N 0.878 120.438 119.600 -0.067 0.000 2.319 82 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 82 M C 1.068 177.344 176.300 -0.041 0.000 1.068 82 M CA 1.076 56.343 55.300 -0.054 0.000 1.118 82 M CB 0.175 32.736 32.600 -0.064 0.000 1.395 82 M HN 0.009 nan 8.290 nan 0.000 0.435 83 K N 0.000 120.374 120.400 -0.043 0.000 2.780 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 83 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 83 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543