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 5upj_1_B 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 0.000 177.263 177.300 -0.062 0.000 1.155 1 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 1 P CB 0.000 31.577 31.700 -0.205 0.000 0.726 2 Q N 0.408 120.122 119.800 -0.144 0.000 2.292 2 Q HA 0.559 4.883 4.340 -0.028 0.000 0.270 2 Q C -1.732 174.183 176.000 -0.141 0.000 1.024 2 Q CA -0.413 55.362 55.803 -0.047 0.000 0.768 2 Q CB 1.379 30.107 28.738 -0.015 0.000 1.250 2 Q HN 0.330 nan 8.270 nan 0.000 0.447 3 F N 1.363 121.328 119.950 0.025 0.000 2.405 3 F HA 0.327 4.838 4.527 -0.027 0.000 0.355 3 F C 0.728 176.547 175.800 0.033 0.000 1.121 3 F CA -0.104 57.912 58.000 0.027 0.000 1.112 3 F CB 1.950 40.959 39.000 0.015 0.000 1.126 3 F HN 0.351 nan 8.300 nan 0.000 0.481 4 S N 2.590 118.411 115.700 0.201 0.000 2.617 4 S HA 0.331 4.784 4.470 -0.028 0.000 0.269 4 S C 0.651 175.339 174.600 0.148 0.000 1.292 4 S CA -0.645 57.664 58.200 0.181 0.000 1.010 4 S CB 0.640 63.987 63.200 0.245 0.000 0.944 4 S HN 0.528 nan 8.310 nan 0.000 0.536 5 L N 3.303 124.530 121.223 0.005 0.000 2.611 5 L HA 0.265 4.589 4.340 -0.028 0.000 0.229 5 L C 1.065 177.844 176.870 -0.151 0.000 1.137 5 L CA 0.401 55.186 54.840 -0.092 0.000 0.901 5 L CB -1.384 40.569 42.059 -0.177 0.000 1.098 5 L HN 0.772 nan 8.230 nan 0.000 0.456 6 W N 0.803 122.125 121.300 0.037 0.000 2.421 6 W HA -0.088 4.556 4.660 -0.027 0.000 0.270 6 W C 1.026 177.560 176.519 0.026 0.000 1.233 6 W CA 0.550 57.910 57.345 0.025 0.000 1.226 6 W CB 0.152 29.623 29.460 0.019 0.000 1.121 6 W HN -0.027 nan 8.180 nan 0.000 0.579 7 K N 0.080 120.600 120.400 0.200 0.000 2.385 7 K HA 0.393 4.697 4.320 -0.028 0.000 0.248 7 K C -0.351 176.299 176.600 0.084 0.000 0.955 7 K CA -1.222 55.147 56.287 0.137 0.000 0.816 7 K CB 1.992 34.577 32.500 0.141 0.000 1.250 7 K HN -0.336 nan 8.250 nan 0.000 0.434 8 R N 1.899 122.427 120.500 0.047 0.000 2.484 8 R HA 0.040 4.364 4.340 -0.028 0.000 0.293 8 R C -2.121 174.180 176.300 0.002 0.000 1.023 8 R CA -1.273 54.830 56.100 0.004 0.000 1.037 8 R CB 0.057 30.350 30.300 -0.012 0.000 0.951 8 R HN 0.189 nan 8.270 nan 0.000 0.418 9 P HA 0.012 nan 4.420 nan 0.000 0.244 9 P C -1.049 176.140 177.300 -0.185 0.000 1.723 9 P CA 0.179 63.172 63.100 -0.179 0.000 1.110 9 P CB 0.266 31.755 31.700 -0.351 0.000 1.972 10 V N 3.573 123.443 119.914 -0.073 0.000 2.370 10 V HA 0.387 4.490 4.120 -0.028 0.000 0.283 10 V C 0.650 176.714 176.094 -0.050 0.000 1.023 10 V CA -0.572 61.675 62.300 -0.090 0.000 0.857 10 V CB 1.706 33.493 31.823 -0.059 0.000 0.985 10 V HN 0.207 nan 8.190 nan 0.000 0.443 11 V N 2.345 122.191 119.914 -0.112 0.000 3.155 11 V HA 0.752 4.856 4.120 -0.028 0.000 0.313 11 V C -0.186 175.818 176.094 -0.150 0.000 1.162 11 V CA -0.549 61.711 62.300 -0.066 0.000 1.048 11 V CB 2.386 34.203 31.823 -0.009 0.000 1.092 11 V HN 0.652 nan 8.190 nan 0.000 0.447 12 T N 2.036 116.504 114.554 -0.142 0.000 2.767 12 T HA 0.814 5.147 4.350 -0.028 0.000 0.284 12 T C -0.122 174.409 174.700 -0.281 0.000 0.973 12 T CA 0.324 62.279 62.100 -0.241 0.000 0.996 12 T CB 0.990 69.701 68.868 -0.261 0.000 0.927 12 T HN 1.367 nan 8.240 nan 0.000 0.456 13 A N 2.902 125.532 122.820 -0.317 0.000 2.380 13 A HA 0.764 5.068 4.320 -0.028 0.000 0.315 13 A C -1.669 175.785 177.584 -0.218 0.000 1.101 13 A CA -0.647 51.286 52.037 -0.173 0.000 0.771 13 A CB 0.989 19.953 19.000 -0.061 0.000 1.287 13 A HN 0.787 nan 8.150 nan 0.000 0.436 14 Y N 1.615 121.964 120.300 0.082 0.000 2.686 14 Y HA 0.402 4.935 4.550 -0.029 0.000 0.331 14 Y C -0.188 175.752 175.900 0.067 0.000 0.996 14 Y CA -0.780 57.354 58.100 0.057 0.000 1.293 14 Y CB 0.861 39.346 38.460 0.041 0.000 1.092 14 Y HN 0.463 nan 8.280 nan 0.000 0.524 15 I N 3.814 124.514 120.570 0.215 0.000 2.312 15 I HA 0.132 4.285 4.170 -0.028 0.000 0.291 15 I C 0.246 176.417 176.117 0.090 0.000 1.031 15 I CA -0.324 61.059 61.300 0.139 0.000 1.293 15 I CB 0.834 38.906 38.000 0.120 0.000 1.403 15 I HN 0.499 nan 8.210 nan 0.000 0.484 16 E N 5.015 125.251 120.200 0.060 0.000 2.604 16 E HA -0.300 4.033 4.350 -0.028 0.000 0.255 16 E C 1.110 177.726 176.600 0.026 0.000 1.164 16 E CA 1.084 57.500 56.400 0.026 0.000 0.737 16 E CB -1.438 28.259 29.700 -0.005 0.000 1.317 16 E HN 1.220 nan 8.360 nan 0.000 0.417 17 G N -0.561 108.270 108.800 0.051 0.000 2.254 17 G HA2 -0.319 3.625 3.960 -0.028 0.000 0.225 17 G HA3 -0.319 3.625 3.960 -0.028 0.000 0.225 17 G C 0.154 175.116 174.900 0.104 0.000 1.003 17 G CA 0.234 45.343 45.100 0.015 0.000 0.622 17 G HN 0.320 nan 8.290 nan 0.000 0.507 18 Q N 1.507 121.385 119.800 0.130 0.000 2.288 18 Q HA 0.459 4.782 4.340 -0.028 0.000 0.258 18 Q C -2.699 173.428 176.000 0.213 0.000 0.957 18 Q CA -1.690 54.197 55.803 0.140 0.000 0.919 18 Q CB 1.372 30.149 28.738 0.064 0.000 1.185 18 Q HN 0.201 nan 8.270 nan 0.000 0.408 19 P HA 0.073 nan 4.420 nan 0.000 0.280 19 P C -1.159 176.109 177.300 -0.053 0.000 1.300 19 P CA -0.057 63.068 63.100 0.042 0.000 0.785 19 P CB 0.698 32.471 31.700 0.121 0.000 0.874 20 V N 2.178 122.019 119.914 -0.122 0.000 2.914 20 V HA 0.427 4.531 4.120 -0.028 0.000 0.314 20 V C 0.149 176.127 176.094 -0.193 0.000 1.084 20 V CA -0.967 61.260 62.300 -0.122 0.000 0.963 20 V CB 2.425 34.193 31.823 -0.093 0.000 1.025 20 V HN 0.326 nan 8.190 nan 0.000 0.432 21 E N 1.801 121.899 120.200 -0.170 0.000 2.115 21 E HA 0.540 4.873 4.350 -0.028 0.000 0.282 21 E C -0.865 175.589 176.600 -0.244 0.000 0.987 21 E CA -0.324 55.965 56.400 -0.185 0.000 0.797 21 E CB 1.977 31.603 29.700 -0.124 0.000 1.086 21 E HN 0.715 nan 8.360 nan 0.000 0.397 22 V N 1.538 121.241 119.914 -0.352 0.000 2.680 22 V HA 0.545 4.649 4.120 -0.028 0.000 0.309 22 V C -0.810 175.071 176.094 -0.355 0.000 1.052 22 V CA -1.192 60.822 62.300 -0.476 0.000 0.908 22 V CB 1.648 32.808 31.823 -1.105 0.000 1.001 22 V HN 0.463 nan 8.190 nan 0.000 0.431 23 L N 5.118 126.187 121.223 -0.257 0.000 2.275 23 L HA 0.568 4.892 4.340 -0.028 0.000 0.288 23 L C -0.354 176.426 176.870 -0.151 0.000 1.046 23 L CA -0.263 54.471 54.840 -0.176 0.000 0.805 23 L CB 0.980 42.971 42.059 -0.114 0.000 1.193 23 L HN 0.739 nan 8.230 nan 0.000 0.426 24 L N 5.047 126.168 121.223 -0.170 0.000 2.325 24 L HA 0.311 4.635 4.340 -0.028 0.000 0.284 24 L C -0.428 176.386 176.870 -0.093 0.000 1.089 24 L CA -0.093 54.675 54.840 -0.119 0.000 0.836 24 L CB 0.376 42.294 42.059 -0.235 0.000 1.184 24 L HN 0.586 nan 8.230 nan 0.000 0.444 25 D N 2.100 122.479 120.400 -0.034 0.000 2.454 25 D HA 0.106 4.729 4.640 -0.028 0.000 0.247 25 D C 1.187 177.474 176.300 -0.022 0.000 1.129 25 D CA -0.349 53.631 54.000 -0.033 0.000 0.877 25 D CB 1.622 42.411 40.800 -0.019 0.000 1.082 25 D HN 0.590 nan 8.370 nan 0.000 0.537 26 T N -0.175 114.359 114.554 -0.033 0.000 3.098 26 T HA 0.024 4.358 4.350 -0.028 0.000 0.266 26 T C 1.551 176.238 174.700 -0.022 0.000 1.145 26 T CA 0.645 62.730 62.100 -0.026 0.000 1.092 26 T CB 0.148 68.999 68.868 -0.029 0.000 0.908 26 T HN 0.306 nan 8.240 nan 0.000 0.526 27 G N 0.479 109.265 108.800 -0.024 0.000 2.986 27 G HA2 0.508 4.451 3.960 -0.028 0.000 0.213 27 G HA3 0.508 4.451 3.960 -0.028 0.000 0.213 27 G C 0.538 175.426 174.900 -0.019 0.000 1.156 27 G CA -0.005 45.081 45.100 -0.024 0.000 0.763 27 G HN 0.772 nan 8.290 nan 0.000 0.547 28 A N 0.727 123.539 122.820 -0.012 0.000 2.354 28 A HA 0.452 4.755 4.320 -0.028 0.000 0.281 28 A C 0.810 178.392 177.584 -0.003 0.000 1.174 28 A CA -0.315 51.719 52.037 -0.005 0.000 0.828 28 A CB 0.486 19.492 19.000 0.010 0.000 1.099 28 A HN 0.071 nan 8.150 nan 0.000 0.516 29 D N 1.803 122.200 120.400 -0.004 0.000 2.224 29 D HA -0.014 4.609 4.640 -0.028 0.000 0.205 29 D C 0.159 176.458 176.300 -0.001 0.000 0.965 29 D CA 1.563 55.560 54.000 -0.004 0.000 0.852 29 D CB 0.258 41.056 40.800 -0.002 0.000 0.947 29 D HN 0.790 nan 8.370 nan 0.000 0.494 30 D N -1.710 118.694 120.400 0.006 0.000 2.784 30 D HA 0.455 5.078 4.640 -0.028 0.000 0.256 30 D C -0.799 175.513 176.300 0.020 0.000 1.129 30 D CA -0.643 53.361 54.000 0.008 0.000 1.102 30 D CB 1.228 42.039 40.800 0.018 0.000 1.330 30 D HN -0.354 nan 8.370 nan 0.000 0.626 31 S N -0.346 115.370 115.700 0.027 0.000 2.557 31 S HA 0.621 5.074 4.470 -0.028 0.000 0.291 31 S C -1.079 173.577 174.600 0.093 0.000 1.116 31 S CA -0.570 57.674 58.200 0.073 0.000 0.992 31 S CB 0.704 63.904 63.200 0.001 0.000 1.028 31 S HN 0.265 nan 8.310 nan 0.000 0.484 32 I N 3.290 123.930 120.570 0.117 0.000 2.500 32 I HA 0.451 4.604 4.170 -0.028 0.000 0.286 32 I C -0.591 175.582 176.117 0.093 0.000 1.063 32 I CA -0.978 60.377 61.300 0.093 0.000 1.062 32 I CB 1.737 39.773 38.000 0.060 0.000 1.223 32 I HN 0.439 nan 8.210 nan 0.000 0.435 33 V N 2.769 122.740 119.914 0.094 0.000 2.815 33 V HA 1.007 5.110 4.120 -0.028 0.000 0.314 33 V C -0.180 175.937 176.094 0.038 0.000 1.064 33 V CA -0.384 61.954 62.300 0.064 0.000 0.952 33 V CB 1.755 33.630 31.823 0.086 0.000 1.020 33 V HN 0.761 nan 8.190 nan 0.000 0.439 34 A N 2.221 125.050 122.820 0.016 0.000 2.330 34 A HA 0.881 5.185 4.320 -0.028 0.000 0.329 34 A C 0.979 178.562 177.584 -0.000 0.000 1.135 34 A CA -0.278 51.764 52.037 0.008 0.000 0.817 34 A CB 1.046 20.047 19.000 0.003 0.000 1.269 34 A HN 2.807 nan 8.150 nan 0.000 0.469 35 G N -0.733 108.066 108.800 -0.002 0.000 2.176 35 G HA2 -0.169 3.775 3.960 -0.028 0.000 0.252 35 G HA3 -0.169 3.775 3.960 -0.028 0.000 0.252 35 G C -0.218 174.676 174.900 -0.009 0.000 1.024 35 G CA 0.694 45.790 45.100 -0.006 0.000 0.755 35 G HN 0.982 nan 8.290 nan 0.000 0.507 36 I N -0.303 120.258 120.570 -0.016 0.000 2.582 36 I HA 0.571 4.724 4.170 -0.028 0.000 0.292 36 I C -0.439 175.640 176.117 -0.063 0.000 1.066 36 I CA -1.111 60.170 61.300 -0.031 0.000 1.053 36 I CB 1.994 39.978 38.000 -0.027 0.000 1.241 36 I HN 0.124 nan 8.210 nan 0.000 0.421 37 E N 6.616 126.775 120.200 -0.069 0.000 2.134 37 E HA 0.445 4.779 4.350 -0.028 0.000 0.278 37 E C -0.975 175.524 176.600 -0.169 0.000 0.959 37 E CA 0.004 56.352 56.400 -0.087 0.000 0.783 37 E CB 0.961 30.641 29.700 -0.033 0.000 1.095 37 E HN 0.569 nan 8.360 nan 0.000 0.399 38 L N 3.997 125.013 121.223 -0.344 0.000 3.229 38 L HA 0.579 4.902 4.340 -0.028 0.000 0.286 38 L C 0.590 177.273 176.870 -0.311 0.000 1.239 38 L CA 0.063 54.592 54.840 -0.520 0.000 1.035 38 L CB 0.362 41.799 42.059 -1.036 0.000 1.408 38 L HN 0.788 nan 8.230 nan 0.000 0.593 39 G N 0.226 109.033 108.800 0.011 0.000 2.479 39 G HA2 -0.177 3.766 3.960 -0.028 0.000 0.686 39 G HA3 -0.177 3.766 3.960 -0.028 0.000 0.686 39 G C -0.733 174.442 174.900 0.459 0.000 1.295 39 G CA -0.804 44.436 45.100 0.233 0.000 0.922 39 G HN 0.053 nan 8.290 nan 0.000 0.582 40 N N 0.834 119.721 118.700 0.311 0.000 2.546 40 N HA 0.138 4.862 4.740 -0.028 0.000 0.286 40 N C 0.023 175.566 175.510 0.054 0.000 1.259 40 N CA 0.035 53.243 53.050 0.263 0.000 0.939 40 N CB 0.219 38.793 38.487 0.146 0.000 1.243 40 N HN 0.603 nan 8.380 nan 0.000 0.511 41 N N 0.926 119.692 118.700 0.109 0.000 2.750 41 N HA 0.077 4.801 4.740 -0.028 0.000 0.253 41 N C -1.311 174.117 175.510 -0.137 0.000 1.408 41 N CA -0.445 52.556 53.050 -0.081 0.000 0.780 41 N CB 0.435 38.939 38.487 0.029 0.000 1.191 41 N HN 0.052 nan 8.380 nan 0.000 0.511 42 Y N -1.049 119.096 120.300 -0.259 0.000 2.698 42 Y HA 0.746 5.285 4.550 -0.019 0.000 0.332 42 Y C -0.694 175.039 175.900 -0.279 0.000 1.119 42 Y CA -1.362 56.430 58.100 -0.513 0.000 1.109 42 Y CB 1.184 39.061 38.460 -0.971 0.000 1.308 42 Y HN -0.044 nan 8.280 nan 0.000 0.499 43 S N 2.430 118.134 115.700 0.006 0.000 2.594 43 S HA 0.505 4.958 4.470 -0.028 0.000 0.296 43 S C -3.064 171.577 174.600 0.068 0.000 1.124 43 S CA -1.658 56.550 58.200 0.014 0.000 1.011 43 S CB 1.328 64.511 63.200 -0.030 0.000 1.016 43 S HN 0.501 nan 8.310 nan 0.000 0.485 44 P HA 0.294 nan 4.420 nan 0.000 0.276 44 P C -0.800 176.515 177.300 0.024 0.000 1.253 44 P CA -0.434 62.700 63.100 0.056 0.000 0.766 44 P CB 0.639 32.375 31.700 0.060 0.000 0.845 45 K N 3.040 123.452 120.400 0.020 0.000 2.316 45 K HA 0.699 5.002 4.320 -0.028 0.000 0.234 45 K C 0.061 176.680 176.600 0.032 0.000 1.054 45 K CA -1.070 55.231 56.287 0.024 0.000 0.879 45 K CB 1.596 34.113 32.500 0.029 0.000 1.252 45 K HN 0.452 nan 8.250 nan 0.000 0.471 46 I N 0.810 121.412 120.570 0.052 0.000 2.644 46 I HA 0.258 4.412 4.170 -0.028 0.000 0.291 46 I C -0.892 175.321 176.117 0.160 0.000 1.180 46 I CA -1.180 60.174 61.300 0.091 0.000 1.040 46 I CB 2.294 40.313 38.000 0.032 0.000 1.255 46 I HN 0.245 nan 8.210 nan 0.000 0.422 47 V N 2.038 122.073 119.914 0.201 0.000 2.789 47 V HA 1.015 5.118 4.120 -0.028 0.000 0.311 47 V C -0.163 176.017 176.094 0.142 0.000 1.073 47 V CA -0.220 62.176 62.300 0.160 0.000 0.921 47 V CB 1.581 33.447 31.823 0.072 0.000 1.009 47 V HN 0.794 nan 8.190 nan 0.000 0.426 48 G N 1.358 110.135 108.800 -0.039 0.000 2.509 48 G HA2 0.925 4.868 3.960 -0.028 0.000 0.328 48 G HA3 0.925 4.868 3.960 -0.028 0.000 0.328 48 G C -0.155 174.568 174.900 -0.294 0.000 1.194 48 G CA -0.321 44.478 45.100 -0.502 0.000 0.967 48 G HN 1.668 nan 8.290 nan 0.000 0.488 49 G N -1.288 107.311 108.800 -0.335 0.000 2.578 49 G HA2 0.423 4.366 3.960 -0.028 0.000 0.302 49 G HA3 0.423 4.366 3.960 -0.028 0.000 0.302 49 G C -1.047 173.743 174.900 -0.185 0.000 1.243 49 G CA -0.959 44.026 45.100 -0.191 0.000 0.843 49 G HN 0.689 nan 8.290 nan 0.000 0.486 50 I N 1.797 122.297 120.570 -0.117 0.000 2.533 50 I HA 0.348 4.502 4.170 -0.028 0.000 0.284 50 I C 1.554 177.620 176.117 -0.086 0.000 1.109 50 I CA 1.761 63.005 61.300 -0.094 0.000 1.412 50 I CB 0.757 38.718 38.000 -0.064 0.000 1.396 50 I HN 1.298 nan 8.210 nan 0.000 0.543 51 G N 4.029 112.781 108.800 -0.080 0.000 2.299 51 G HA2 -0.110 3.833 3.960 -0.028 0.000 0.237 51 G HA3 -0.110 3.833 3.960 -0.028 0.000 0.237 51 G C 0.374 175.240 174.900 -0.056 0.000 1.027 51 G CA -0.158 44.909 45.100 -0.055 0.000 0.619 51 G HN 1.341 nan 8.290 nan 0.000 0.513 52 G N -1.520 107.211 108.800 -0.115 0.000 2.333 52 G HA2 0.564 4.507 3.960 -0.028 0.000 0.288 52 G HA3 0.564 4.507 3.960 -0.028 0.000 0.288 52 G C -1.092 173.676 174.900 -0.220 0.000 1.286 52 G CA -0.258 44.782 45.100 -0.099 0.000 0.865 52 G HN 0.751 nan 8.290 nan 0.000 0.506 53 F N -0.113 119.836 119.950 -0.001 0.000 2.497 53 F HA 0.851 5.362 4.527 -0.028 0.000 0.331 53 F C 0.562 176.362 175.800 -0.000 0.000 1.060 53 F CA -0.791 57.209 58.000 -0.001 0.000 0.989 53 F CB 2.129 41.128 39.000 -0.000 0.000 1.245 53 F HN 0.408 nan 8.300 nan 0.000 0.486 54 I N 1.489 122.190 120.570 0.219 0.000 2.644 54 I HA 0.332 4.486 4.170 -0.028 0.000 0.291 54 I C -1.476 174.703 176.117 0.103 0.000 1.180 54 I CA -0.487 60.884 61.300 0.118 0.000 1.040 54 I CB 1.646 39.685 38.000 0.065 0.000 1.255 54 I HN 0.653 nan 8.210 nan 0.000 0.422 55 N N 5.062 123.801 118.700 0.066 0.000 2.520 55 N HA 0.410 5.133 4.740 -0.028 0.000 0.273 55 N C -0.664 174.863 175.510 0.028 0.000 1.155 55 N CA -0.003 53.071 53.050 0.039 0.000 0.967 55 N CB 1.207 39.704 38.487 0.018 0.000 1.092 55 N HN 0.624 nan 8.380 nan 0.000 0.457 56 T N -1.158 113.409 114.554 0.022 0.000 2.864 56 T HA 0.515 4.848 4.350 -0.028 0.000 0.299 56 T C -0.804 173.888 174.700 -0.013 0.000 1.166 56 T CA -0.919 61.189 62.100 0.014 0.000 1.007 56 T CB 1.073 69.964 68.868 0.038 0.000 1.219 56 T HN 0.152 nan 8.240 nan 0.000 0.506 57 L N 1.411 122.612 121.223 -0.036 0.000 2.325 57 L HA 0.564 4.887 4.340 -0.028 0.000 0.281 57 L C 0.088 176.920 176.870 -0.064 0.000 1.004 57 L CA -0.826 53.936 54.840 -0.129 0.000 0.823 57 L CB 1.773 43.614 42.059 -0.364 0.000 1.236 57 L HN 0.842 nan 8.230 nan 0.000 0.415 58 E N 3.136 123.286 120.200 -0.083 0.000 2.197 58 E HA 0.344 4.678 4.350 -0.028 0.000 0.281 58 E C -1.769 174.765 176.600 -0.109 0.000 0.995 58 E CA -0.472 55.918 56.400 -0.017 0.000 0.808 58 E CB 0.994 30.698 29.700 0.007 0.000 1.093 58 E HN 0.406 nan 8.360 nan 0.000 0.394 59 Y N 3.062 123.403 120.300 0.068 0.000 2.338 59 Y HA 0.324 4.868 4.550 -0.011 0.000 0.333 59 Y C 0.187 176.108 175.900 0.035 0.000 0.968 59 Y CA -0.928 57.213 58.100 0.068 0.000 1.123 59 Y CB 1.703 40.203 38.460 0.068 0.000 1.165 59 Y HN 0.354 nan 8.280 nan 0.000 0.452 60 K N 1.016 121.511 120.400 0.157 0.000 2.098 60 K HA 0.197 4.501 4.320 -0.028 0.000 0.244 60 K C -0.048 176.601 176.600 0.082 0.000 1.014 60 K CA -0.991 55.349 56.287 0.089 0.000 0.917 60 K CB 0.445 32.976 32.500 0.050 0.000 1.072 60 K HN 0.688 nan 8.250 nan 0.000 0.477 61 N N 0.498 119.225 118.700 0.045 0.000 2.652 61 N HA -0.179 4.544 4.740 -0.028 0.000 0.281 61 N C -1.764 173.767 175.510 0.035 0.000 1.084 61 N CA 0.232 53.301 53.050 0.031 0.000 0.775 61 N CB -0.575 37.930 38.487 0.029 0.000 0.923 61 N HN 0.254 nan 8.380 nan 0.000 0.558 62 V N 2.055 121.983 119.914 0.024 0.000 2.448 62 V HA 0.242 4.345 4.120 -0.028 0.000 0.295 62 V C 0.514 176.613 176.094 0.008 0.000 1.025 62 V CA -0.932 61.379 62.300 0.017 0.000 0.859 62 V CB 1.755 33.588 31.823 0.016 0.000 0.988 62 V HN 0.419 nan 8.190 nan 0.000 0.431 63 E N 4.650 124.859 120.200 0.014 0.000 2.465 63 E HA 0.199 4.533 4.350 -0.028 0.000 0.260 63 E C -1.186 175.437 176.600 0.038 0.000 0.980 63 E CA 0.253 56.666 56.400 0.022 0.000 0.927 63 E CB 0.477 30.191 29.700 0.023 0.000 0.934 63 E HN 0.539 nan 8.360 nan 0.000 0.459 64 I N 4.115 124.711 120.570 0.043 0.000 2.534 64 I HA 0.126 4.279 4.170 -0.028 0.000 0.286 64 I C -0.740 175.440 176.117 0.105 0.000 1.094 64 I CA -0.626 60.720 61.300 0.076 0.000 1.055 64 I CB 1.904 39.911 38.000 0.011 0.000 1.225 64 I HN 0.487 nan 8.210 nan 0.000 0.435 65 E N 7.641 127.942 120.200 0.167 0.000 2.133 65 E HA 0.733 5.066 4.350 -0.028 0.000 0.274 65 E C -1.506 175.216 176.600 0.204 0.000 0.930 65 E CA -0.496 56.013 56.400 0.181 0.000 0.770 65 E CB 1.499 31.329 29.700 0.216 0.000 1.104 65 E HN 0.396 nan 8.360 nan 0.000 0.403 66 V N 1.901 121.914 119.914 0.166 0.000 3.147 66 V HA 0.346 4.449 4.120 -0.028 0.000 0.299 66 V C -0.391 175.784 176.094 0.135 0.000 1.302 66 V CA -1.424 60.970 62.300 0.157 0.000 1.015 66 V CB 1.567 33.528 31.823 0.231 0.000 1.086 66 V HN 0.661 nan 8.190 nan 0.000 0.437 67 L N 1.864 123.164 121.223 0.128 0.000 3.833 67 L HA -0.244 4.079 4.340 -0.028 0.000 0.447 67 L C 0.928 177.857 176.870 0.098 0.000 1.213 67 L CA 1.515 56.431 54.840 0.125 0.000 0.801 67 L CB -2.380 39.777 42.059 0.163 0.000 1.676 67 L HN 1.172 nan 8.230 nan 0.000 0.883 68 N N -1.219 117.537 118.700 0.094 0.000 2.716 68 N HA -0.247 4.476 4.740 -0.028 0.000 0.250 68 N C 0.285 175.836 175.510 0.069 0.000 1.033 68 N CA 1.420 54.518 53.050 0.079 0.000 0.727 68 N CB -0.388 38.135 38.487 0.060 0.000 0.950 68 N HN 0.710 nan 8.380 nan 0.000 0.541 69 K N 0.476 120.923 120.400 0.078 0.000 2.542 69 K HA 0.378 4.681 4.320 -0.028 0.000 0.259 69 K C -1.684 174.957 176.600 0.067 0.000 0.932 69 K CA -0.905 55.420 56.287 0.064 0.000 0.820 69 K CB 1.535 34.071 32.500 0.060 0.000 1.345 69 K HN 0.024 nan 8.250 nan 0.000 0.432 70 K N 3.873 124.303 120.400 0.051 0.000 2.274 70 K HA 0.443 4.746 4.320 -0.028 0.000 0.262 70 K C -1.457 175.161 176.600 0.029 0.000 0.961 70 K CA -0.698 55.618 56.287 0.047 0.000 0.833 70 K CB 1.712 34.237 32.500 0.042 0.000 1.102 70 K HN 0.404 nan 8.250 nan 0.000 0.436 71 V N 3.634 123.560 119.914 0.020 0.000 2.960 71 V HA 0.539 4.642 4.120 -0.028 0.000 0.315 71 V C -0.437 175.653 176.094 -0.008 0.000 1.087 71 V CA -1.032 61.267 62.300 -0.001 0.000 0.982 71 V CB 2.065 33.875 31.823 -0.022 0.000 1.039 71 V HN 0.714 nan 8.190 nan 0.000 0.437 72 R N 1.801 122.293 120.500 -0.013 0.000 2.360 72 R HA 0.842 5.165 4.340 -0.028 0.000 0.318 72 R C -0.554 175.731 176.300 -0.025 0.000 0.950 72 R CA -0.138 55.955 56.100 -0.011 0.000 0.837 72 R CB 1.518 31.818 30.300 -0.001 0.000 1.165 72 R HN 0.912 nan 8.270 nan 0.000 0.458 73 A N 1.617 124.415 122.820 -0.037 0.000 2.533 73 A HA 0.635 4.939 4.320 -0.028 0.000 0.293 73 A C -0.822 176.744 177.584 -0.030 0.000 1.228 73 A CA -0.531 51.476 52.037 -0.049 0.000 0.689 73 A CB 1.657 20.597 19.000 -0.099 0.000 1.303 73 A HN 0.409 nan 8.150 nan 0.000 0.444 74 T N 1.284 115.822 114.554 -0.027 0.000 2.806 74 T HA 0.553 4.887 4.350 -0.028 0.000 0.290 74 T C -0.086 174.613 174.700 -0.001 0.000 0.966 74 T CA 0.315 62.420 62.100 0.009 0.000 1.060 74 T CB -0.023 68.853 68.868 0.012 0.000 0.927 74 T HN 0.907 nan 8.240 nan 0.000 0.485 75 I N 0.991 121.594 120.570 0.054 0.000 2.828 75 I HA 0.713 4.867 4.170 -0.028 0.000 0.302 75 I C -1.192 175.010 176.117 0.140 0.000 1.101 75 I CA -1.384 59.953 61.300 0.062 0.000 1.031 75 I CB 2.077 40.104 38.000 0.045 0.000 1.231 75 I HN 0.505 nan 8.210 nan 0.000 0.427 76 M N 4.719 124.390 119.600 0.119 0.000 2.294 76 M HA 0.432 4.895 4.480 -0.028 0.000 0.335 76 M C -0.505 175.872 176.300 0.128 0.000 1.079 76 M CA -0.657 54.722 55.300 0.131 0.000 0.982 76 M CB 2.209 34.857 32.600 0.081 0.000 1.651 76 M HN 0.751 nan 8.290 nan 0.000 0.437 77 T N -0.130 114.515 114.554 0.151 0.000 2.902 77 T HA 0.956 5.289 4.350 -0.028 0.000 0.283 77 T C 0.086 174.820 174.700 0.056 0.000 1.009 77 T CA -0.646 61.515 62.100 0.101 0.000 1.051 77 T CB 1.968 70.907 68.868 0.118 0.000 0.999 77 T HN 0.973 nan 8.240 nan 0.000 0.474 78 G N 0.470 109.291 108.800 0.035 0.000 2.316 78 G HA2 0.342 4.286 3.960 -0.028 0.000 0.296 78 G HA3 0.342 4.286 3.960 -0.028 0.000 0.296 78 G C -1.774 173.136 174.900 0.017 0.000 1.399 78 G CA -0.941 44.171 45.100 0.020 0.000 0.833 78 G HN 0.710 nan 8.290 nan 0.000 0.565 79 D N 0.729 121.136 120.400 0.013 0.000 2.441 79 D HA 0.445 5.069 4.640 -0.028 0.000 0.243 79 D C 0.364 176.671 176.300 0.012 0.000 1.257 79 D CA 0.534 54.540 54.000 0.010 0.000 1.027 79 D CB 0.302 41.108 40.800 0.010 0.000 1.084 79 D HN 0.491 nan 8.370 nan 0.000 0.514 80 T N 2.541 117.100 114.554 0.009 0.000 2.856 80 T HA 0.438 4.771 4.350 -0.028 0.000 0.283 80 T C -1.350 173.349 174.700 -0.003 0.000 1.008 80 T CA -1.759 60.344 62.100 0.006 0.000 0.997 80 T CB 1.613 70.487 68.868 0.010 0.000 0.992 80 T HN 0.106 nan 8.240 nan 0.000 0.454 81 P HA 0.169 nan 4.420 nan 0.000 0.218 81 P C 0.319 177.608 177.300 -0.019 0.000 1.149 81 P CA 0.682 63.775 63.100 -0.012 0.000 0.817 81 P CB 0.435 32.127 31.700 -0.013 0.000 0.785 82 I N -0.718 119.838 120.570 -0.023 0.000 2.802 82 I HA 0.266 4.419 4.170 -0.028 0.000 0.298 82 I C -1.174 174.921 176.117 -0.036 0.000 1.176 82 I CA -1.133 60.146 61.300 -0.036 0.000 1.025 82 I CB 2.266 40.241 38.000 -0.043 0.000 1.243 82 I HN -0.313 nan 8.210 nan 0.000 0.424 83 N N 7.647 126.313 118.700 -0.056 0.000 2.470 83 N HA 0.334 5.057 4.740 -0.028 0.000 0.268 83 N C -0.856 174.611 175.510 -0.072 0.000 1.136 83 N CA -0.000 53.017 53.050 -0.054 0.000 0.961 83 N CB 1.071 39.502 38.487 -0.093 0.000 1.067 83 N HN 0.329 nan 8.380 nan 0.000 0.468 84 I N 2.331 122.905 120.570 0.006 0.000 2.441 84 I HA 0.368 4.521 4.170 -0.028 0.000 0.295 84 I C -0.336 175.927 176.117 0.244 0.000 0.994 84 I CA -0.552 60.775 61.300 0.046 0.000 1.144 84 I CB 0.924 38.951 38.000 0.044 0.000 1.314 84 I HN 0.182 nan 8.210 nan 0.000 0.445 85 F N 3.653 123.576 119.950 -0.046 0.000 2.347 85 F HA 0.571 5.082 4.527 -0.026 0.000 0.366 85 F C 0.861 176.635 175.800 -0.044 0.000 1.107 85 F CA -1.025 56.950 58.000 -0.041 0.000 1.058 85 F CB 1.297 40.266 39.000 -0.052 0.000 1.236 85 F HN 0.510 nan 8.300 nan 0.000 0.456 86 G N 3.451 112.315 108.800 0.106 0.000 2.510 86 G HA2 0.229 4.172 3.960 -0.028 0.000 0.280 86 G HA3 0.229 4.172 3.960 -0.028 0.000 0.280 86 G C 1.036 175.938 174.900 0.003 0.000 1.386 86 G CA -0.580 44.542 45.100 0.038 0.000 1.047 86 G HN 0.592 nan 8.290 nan 0.000 0.527 87 R N 0.232 120.728 120.500 -0.007 0.000 2.159 87 R HA -0.134 4.189 4.340 -0.028 0.000 0.237 87 R C 2.336 178.617 176.300 -0.031 0.000 1.131 87 R CA 1.368 57.458 56.100 -0.016 0.000 0.982 87 R CB -0.166 30.127 30.300 -0.013 0.000 0.868 87 R HN 0.679 nan 8.270 nan 0.000 0.453 88 N N 1.146 119.822 118.700 -0.041 0.000 2.289 88 N HA -0.179 4.544 4.740 -0.028 0.000 0.184 88 N C 1.496 176.954 175.510 -0.087 0.000 1.016 88 N CA 1.452 54.470 53.050 -0.054 0.000 0.872 88 N CB -0.140 38.317 38.487 -0.051 0.000 0.973 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 I N 0.191 120.683 120.570 -0.129 0.000 2.731 89 I HA 0.019 4.172 4.170 -0.028 0.000 0.260 89 I C 2.150 178.208 176.117 -0.098 0.000 1.138 89 I CA 0.099 61.283 61.300 -0.192 0.000 1.461 89 I CB 0.081 37.804 38.000 -0.462 0.000 1.128 89 I HN -0.020 nan 8.210 nan 0.000 0.438 90 L N 0.513 121.706 121.223 -0.050 0.000 2.083 90 L HA -0.188 4.135 4.340 -0.028 0.000 0.209 90 L C 2.732 179.595 176.870 -0.010 0.000 1.083 90 L CA 1.906 56.739 54.840 -0.012 0.000 0.752 90 L CB -1.239 40.819 42.059 -0.003 0.000 0.899 90 L HN 0.405 nan 8.230 nan 0.000 0.433 91 T N -1.970 112.572 114.554 -0.019 0.000 2.737 91 T HA -0.091 4.242 4.350 -0.028 0.000 0.265 91 T C 2.012 176.705 174.700 -0.012 0.000 1.038 91 T CA 0.870 62.963 62.100 -0.012 0.000 1.144 91 T CB -0.459 68.401 68.868 -0.014 0.000 0.866 91 T HN 0.309 nan 8.240 nan 0.000 0.434 92 A N 1.147 123.951 122.820 -0.026 0.000 2.076 92 A HA 0.191 4.494 4.320 -0.028 0.000 0.220 92 A C 2.294 179.872 177.584 -0.011 0.000 1.160 92 A CA 0.933 52.956 52.037 -0.024 0.000 0.653 92 A CB -0.837 18.136 19.000 -0.045 0.000 0.801 92 A HN 0.566 nan 8.150 nan 0.000 0.455 93 L N -1.770 119.451 121.223 -0.005 0.000 2.529 93 L HA 0.176 4.500 4.340 -0.028 0.000 0.223 93 L C 1.594 178.481 176.870 0.029 0.000 1.113 93 L CA 0.581 55.432 54.840 0.019 0.000 0.861 93 L CB -0.124 41.955 42.059 0.034 0.000 1.012 93 L HN 0.581 nan 8.230 nan 0.000 0.461 94 G N 0.690 109.502 108.800 0.020 0.000 2.160 94 G HA2 -0.277 3.666 3.960 -0.028 0.000 0.244 94 G HA3 -0.277 3.666 3.960 -0.028 0.000 0.244 94 G C 0.193 175.113 174.900 0.033 0.000 1.022 94 G CA -0.045 45.069 45.100 0.024 0.000 0.741 94 G HN 0.193 nan 8.290 nan 0.000 0.508 95 M N 0.323 119.943 119.600 0.034 0.000 2.288 95 M HA 0.554 5.017 4.480 -0.028 0.000 0.334 95 M C 0.388 176.706 176.300 0.030 0.000 1.150 95 M CA 0.052 55.378 55.300 0.043 0.000 1.118 95 M CB 1.648 34.273 32.600 0.042 0.000 1.501 95 M HN 0.135 nan 8.290 nan 0.000 0.462 96 S N 1.737 117.459 115.700 0.037 0.000 2.570 96 S HA 0.583 5.036 4.470 -0.028 0.000 0.286 96 S C -1.175 173.440 174.600 0.026 0.000 1.099 96 S CA -0.790 57.426 58.200 0.026 0.000 0.913 96 S CB 1.855 65.071 63.200 0.027 0.000 1.085 96 S HN 0.640 nan 8.310 nan 0.000 0.480 97 L N 3.714 124.945 121.223 0.013 0.000 2.264 97 L HA 0.466 4.789 4.340 -0.028 0.000 0.287 97 L C -0.768 176.108 176.870 0.010 0.000 1.039 97 L CA -0.312 54.533 54.840 0.008 0.000 0.829 97 L CB 0.216 42.272 42.059 -0.005 0.000 1.211 97 L HN 0.610 nan 8.230 nan 0.000 0.427 98 N N 5.205 123.915 118.700 0.017 0.000 2.430 98 N HA 0.539 5.262 4.740 -0.028 0.000 0.298 98 N C -1.048 174.469 175.510 0.012 0.000 1.130 98 N CA -0.550 52.510 53.050 0.017 0.000 0.894 98 N CB 3.088 41.591 38.487 0.026 0.000 1.209 98 N HN 0.485 nan 8.380 nan 0.000 0.503 99 L N 0.000 121.229 121.223 0.010 0.000 2.949 99 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 99 L CA 0.000 54.845 54.840 0.008 0.000 0.813 99 L CB 0.000 42.061 42.059 0.003 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502