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 1ugi_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.458 175.510 -0.086 0.000 1.280 3 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 3 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 4 L N 0.753 121.895 121.223 -0.135 0.000 2.042 4 L HA -0.057 4.284 4.340 0.002 0.000 0.210 4 L C 2.390 179.206 176.870 -0.089 0.000 1.076 4 L CA 2.002 56.747 54.840 -0.158 0.000 0.749 4 L CB -0.564 41.336 42.059 -0.266 0.000 0.893 4 L HN 0.371 nan 8.230 nan 0.000 0.432 5 S N -0.311 115.346 115.700 -0.071 0.000 2.355 5 S HA -0.194 4.277 4.470 0.002 0.000 0.222 5 S C 1.655 176.235 174.600 -0.033 0.000 1.031 5 S CA 1.579 59.754 58.200 -0.042 0.000 0.993 5 S CB -0.183 62.995 63.200 -0.035 0.000 0.859 5 S HN 0.393 nan 8.310 nan 0.000 0.453 6 D N 1.086 121.465 120.400 -0.037 0.000 2.144 6 D HA -0.009 4.632 4.640 0.002 0.000 0.199 6 D C 1.840 178.126 176.300 -0.025 0.000 0.984 6 D CA 0.946 54.930 54.000 -0.028 0.000 0.834 6 D CB -0.361 40.423 40.800 -0.027 0.000 0.955 6 D HN 0.463 nan 8.370 nan 0.000 0.465 7 I N 0.419 120.972 120.570 -0.028 0.000 2.226 7 I HA -0.231 3.940 4.170 0.002 0.000 0.245 7 I C 2.166 178.273 176.117 -0.016 0.000 1.100 7 I CA 0.867 62.154 61.300 -0.021 0.000 1.374 7 I CB -0.126 37.861 38.000 -0.021 0.000 1.057 7 I HN -0.034 nan 8.210 nan 0.000 0.413 8 I N 0.134 120.694 120.570 -0.017 0.000 2.761 8 I HA -0.197 3.974 4.170 0.002 0.000 0.261 8 I C 2.503 178.612 176.117 -0.015 0.000 1.198 8 I CA 0.960 62.254 61.300 -0.010 0.000 1.482 8 I CB -0.226 37.773 38.000 -0.001 0.000 1.100 8 I HN 0.256 nan 8.210 nan 0.000 0.445 9 E N 1.570 121.759 120.200 -0.017 0.000 2.112 9 E HA -0.240 4.111 4.350 0.002 0.000 0.190 9 E C 2.221 178.810 176.600 -0.018 0.000 0.979 9 E CA 0.707 57.096 56.400 -0.018 0.000 0.814 9 E CB 0.102 29.792 29.700 -0.017 0.000 0.762 9 E HN 0.301 nan 8.360 nan 0.000 0.460 10 K N 0.453 120.842 120.400 -0.017 0.000 2.160 10 K HA -0.198 4.123 4.320 0.002 0.000 0.206 10 K C 1.637 178.226 176.600 -0.017 0.000 1.047 10 K CA 1.620 57.898 56.287 -0.016 0.000 0.930 10 K CB 0.105 32.596 32.500 -0.015 0.000 0.720 10 K HN 0.118 nan 8.250 nan 0.000 0.450 11 E N -0.541 119.648 120.200 -0.018 0.000 2.216 11 E HA -0.050 4.301 4.350 0.002 0.000 0.192 11 E C 1.868 178.455 176.600 -0.022 0.000 0.973 11 E CA 1.430 57.819 56.400 -0.019 0.000 0.851 11 E CB 0.455 30.145 29.700 -0.017 0.000 0.804 11 E HN 0.544 nan 8.360 nan 0.000 0.477 12 T N -2.969 111.570 114.554 -0.024 0.000 3.037 12 T HA 0.243 4.595 4.350 0.002 0.000 0.251 12 T C 1.622 176.303 174.700 -0.031 0.000 1.079 12 T CA 0.719 62.800 62.100 -0.032 0.000 1.067 12 T CB 0.494 69.339 68.868 -0.039 0.000 0.948 12 T HN 0.213 nan 8.240 nan 0.000 0.496 13 G N 1.748 110.533 108.800 -0.025 0.000 2.189 13 G HA2 -0.226 3.735 3.960 0.002 0.000 0.267 13 G HA3 -0.226 3.735 3.960 0.002 0.000 0.267 13 G C -0.052 174.833 174.900 -0.024 0.000 0.975 13 G CA 0.382 45.468 45.100 -0.023 0.000 0.644 13 G HN 0.662 nan 8.290 nan 0.000 0.537 14 K N -0.221 120.163 120.400 -0.027 0.000 2.375 14 K HA 0.476 4.797 4.320 0.002 0.000 0.249 14 K C -0.278 176.310 176.600 -0.020 0.000 0.942 14 K CA -0.958 55.314 56.287 -0.026 0.000 0.806 14 K CB 1.755 34.234 32.500 -0.036 0.000 1.227 14 K HN 0.174 nan 8.250 nan 0.000 0.430 15 Q N 2.195 121.986 119.800 -0.015 0.000 2.381 15 Q HA 0.235 4.576 4.340 0.002 0.000 0.243 15 Q C -0.688 175.308 176.000 -0.006 0.000 1.154 15 Q CA 0.158 55.955 55.803 -0.011 0.000 0.899 15 Q CB 0.013 28.746 28.738 -0.009 0.000 1.396 15 Q HN 0.333 nan 8.270 nan 0.000 0.485 16 L N 1.709 122.930 121.223 -0.003 0.000 2.322 16 L HA 0.548 4.889 4.340 0.002 0.000 0.269 16 L C -0.324 176.557 176.870 0.019 0.000 1.012 16 L CA -1.408 53.437 54.840 0.008 0.000 0.815 16 L CB 1.575 43.638 42.059 0.006 0.000 1.295 16 L HN 0.159 nan 8.230 nan 0.000 0.438 17 V N 2.804 122.739 119.914 0.034 0.000 2.470 17 V HA 0.156 4.277 4.120 0.002 0.000 0.276 17 V C 0.238 176.363 176.094 0.051 0.000 1.040 17 V CA 0.046 62.370 62.300 0.040 0.000 1.008 17 V CB 0.677 32.527 31.823 0.046 0.000 0.990 17 V HN 0.388 nan 8.190 nan 0.000 0.477 18 I N 5.642 126.240 120.570 0.046 0.000 2.315 18 I HA 0.310 4.481 4.170 0.002 0.000 0.291 18 I C 0.351 176.513 176.117 0.075 0.000 1.006 18 I CA -0.526 60.813 61.300 0.066 0.000 1.265 18 I CB 0.970 39.003 38.000 0.055 0.000 1.387 18 I HN 0.536 nan 8.210 nan 0.000 0.475 19 Q N 4.700 124.550 119.800 0.084 0.000 2.382 19 Q HA 0.239 4.580 4.340 0.002 0.000 0.229 19 Q C -0.025 176.022 176.000 0.078 0.000 1.006 19 Q CA -0.522 55.322 55.803 0.068 0.000 0.916 19 Q CB 0.745 29.515 28.738 0.054 0.000 1.235 19 Q HN 0.427 nan 8.270 nan 0.000 0.512 20 E N 1.360 121.592 120.200 0.054 0.000 2.452 20 E HA 0.004 4.355 4.350 0.002 0.000 0.261 20 E C -0.062 176.551 176.600 0.021 0.000 0.987 20 E CA 0.129 56.558 56.400 0.048 0.000 0.926 20 E CB 0.475 30.193 29.700 0.031 0.000 0.934 20 E HN 0.589 nan 8.360 nan 0.000 0.452 21 S N 2.729 118.432 115.700 0.005 0.000 2.593 21 S HA 0.390 4.861 4.470 0.002 0.000 0.269 21 S C 0.406 174.952 174.600 -0.090 0.000 1.334 21 S CA -0.570 57.548 58.200 -0.137 0.000 1.015 21 S CB 0.703 63.750 63.200 -0.254 0.000 0.912 21 S HN 0.395 nan 8.310 nan 0.000 0.541 22 I N 1.984 122.485 120.570 -0.116 0.000 2.465 22 I HA 0.300 4.471 4.170 0.002 0.000 0.291 22 I C -0.423 175.650 176.117 -0.073 0.000 1.014 22 I CA -0.918 60.342 61.300 -0.067 0.000 1.093 22 I CB 1.778 39.753 38.000 -0.041 0.000 1.267 22 I HN 0.516 nan 8.210 nan 0.000 0.431 23 L N 7.019 128.210 121.223 -0.053 0.000 2.349 23 L HA 0.508 4.849 4.340 0.002 0.000 0.275 23 L C -0.577 176.267 176.870 -0.043 0.000 1.115 23 L CA 0.169 54.976 54.840 -0.054 0.000 0.820 23 L CB 1.120 43.151 42.059 -0.048 0.000 1.135 23 L HN 0.622 nan 8.230 nan 0.000 0.445 24 M N 5.390 124.962 119.600 -0.047 0.000 2.602 24 M HA 0.438 4.919 4.480 0.002 0.000 0.312 24 M C -0.560 175.707 176.300 -0.055 0.000 1.181 24 M CA -0.852 54.425 55.300 -0.038 0.000 0.910 24 M CB 2.295 34.883 32.600 -0.021 0.000 1.723 24 M HN 0.391 nan 8.290 nan 0.000 0.459 25 L N 1.943 123.138 121.223 -0.047 0.000 2.439 25 L HA 0.250 4.591 4.340 0.002 0.000 0.261 25 L C -1.468 175.360 176.870 -0.070 0.000 1.153 25 L CA -1.694 53.110 54.840 -0.060 0.000 0.808 25 L CB 0.325 42.358 42.059 -0.044 0.000 1.126 25 L HN 0.388 nan 8.230 nan 0.000 0.460 26 P HA -0.186 nan 4.420 nan 0.000 0.216 26 P C 0.750 178.019 177.300 -0.053 0.000 1.153 26 P CA 1.312 64.342 63.100 -0.116 0.000 0.858 26 P CB 0.223 31.852 31.700 -0.119 0.000 0.789 27 E N -0.595 119.584 120.200 -0.035 0.000 2.418 27 E HA -0.107 4.244 4.350 0.002 0.000 0.197 27 E C 1.615 178.216 176.600 0.002 0.000 1.026 27 E CA 0.680 57.074 56.400 -0.010 0.000 0.862 27 E CB -0.684 29.010 29.700 -0.010 0.000 0.799 27 E HN 0.421 nan 8.360 nan 0.000 0.518 28 E N -0.028 120.169 120.200 -0.005 0.000 2.435 28 E HA -0.056 4.295 4.350 0.002 0.000 0.195 28 E C 1.390 178.006 176.600 0.025 0.000 1.029 28 E CA 0.826 57.230 56.400 0.006 0.000 0.865 28 E CB 0.429 30.127 29.700 -0.004 0.000 0.833 28 E HN 0.314 nan 8.360 nan 0.000 0.510 29 V N -3.041 116.896 119.914 0.039 0.000 3.645 29 V HA 0.142 4.263 4.120 0.002 0.000 0.275 29 V C 1.787 177.956 176.094 0.125 0.000 1.356 29 V CA 0.133 62.486 62.300 0.088 0.000 1.051 29 V CB 0.406 32.308 31.823 0.131 0.000 0.828 29 V HN 0.018 nan 8.190 nan 0.000 0.441 30 E N 1.448 121.708 120.200 0.100 0.000 2.130 30 E HA -0.340 4.012 4.350 0.002 0.000 0.196 30 E C 2.072 178.726 176.600 0.090 0.000 0.998 30 E CA 2.206 58.674 56.400 0.113 0.000 0.806 30 E CB 0.074 29.816 29.700 0.069 0.000 0.738 30 E HN 0.831 nan 8.360 nan 0.000 0.459 31 E N -0.209 120.029 120.200 0.064 0.000 2.028 31 E HA -0.157 4.194 4.350 0.002 0.000 0.190 31 E C 2.152 178.780 176.600 0.048 0.000 0.984 31 E CA 1.784 58.213 56.400 0.048 0.000 0.800 31 E CB -0.160 29.560 29.700 0.034 0.000 0.758 31 E HN 0.230 nan 8.360 nan 0.000 0.448 32 V N -0.103 119.843 119.914 0.053 0.000 2.332 32 V HA -0.229 3.892 4.120 0.002 0.000 0.248 32 V C 2.199 178.319 176.094 0.044 0.000 1.055 32 V CA 1.690 64.018 62.300 0.046 0.000 1.038 32 V CB -0.699 31.155 31.823 0.052 0.000 0.651 32 V HN 0.256 nan 8.190 nan 0.000 0.450 33 I N 1.371 121.984 120.570 0.070 0.000 2.480 33 I HA 0.234 4.405 4.170 0.002 0.000 0.251 33 I C 2.252 178.378 176.117 0.015 0.000 1.124 33 I CA 1.528 62.851 61.300 0.039 0.000 1.444 33 I CB -1.375 36.685 38.000 0.100 0.000 1.098 33 I HN 0.670 nan 8.210 nan 0.000 0.428 34 G N 1.664 110.494 108.800 0.050 0.000 2.141 34 G HA2 -0.221 3.740 3.960 0.002 0.000 0.242 34 G HA3 -0.221 3.740 3.960 0.002 0.000 0.242 34 G C 0.137 175.073 174.900 0.060 0.000 0.982 34 G CA 0.004 45.127 45.100 0.038 0.000 0.662 34 G HN 0.391 nan 8.290 nan 0.000 0.527 35 N N -0.573 118.201 118.700 0.124 0.000 2.484 35 N HA 0.401 5.142 4.740 0.002 0.000 0.269 35 N C -1.311 174.415 175.510 0.361 0.000 1.237 35 N CA -0.701 52.470 53.050 0.203 0.000 0.838 35 N CB 1.836 40.420 38.487 0.163 0.000 1.593 35 N HN 0.252 nan 8.380 nan 0.000 0.485 36 K N 2.021 122.590 120.400 0.282 0.000 2.265 36 K HA 0.456 4.777 4.320 0.002 0.000 0.267 36 K C -2.346 174.285 176.600 0.052 0.000 0.994 36 K CA -1.510 54.867 56.287 0.151 0.000 0.860 36 K CB 1.279 33.815 32.500 0.060 0.000 1.099 36 K HN 0.305 nan 8.250 nan 0.000 0.448 37 P HA 0.058 nan 4.420 nan 0.000 0.276 37 P C -0.144 176.932 177.300 -0.373 0.000 1.252 37 P CA -0.142 62.497 63.100 -0.767 0.000 0.802 37 P CB 1.146 31.940 31.700 -1.511 0.000 1.035 38 E N 0.677 120.688 120.200 -0.315 0.000 2.285 38 E HA -0.022 4.329 4.350 0.002 0.000 0.194 38 E C 0.033 176.531 176.600 -0.170 0.000 0.997 38 E CA 0.396 56.694 56.400 -0.170 0.000 0.845 38 E CB 0.176 29.809 29.700 -0.111 0.000 0.782 38 E HN 0.524 nan 8.360 nan 0.000 0.491 39 S N -0.675 114.884 115.700 -0.235 0.000 2.705 39 S HA 0.295 4.766 4.470 0.002 0.000 0.280 39 S C -0.952 173.520 174.600 -0.214 0.000 1.174 39 S CA -1.155 56.934 58.200 -0.185 0.000 0.823 39 S CB 0.905 64.014 63.200 -0.151 0.000 1.162 39 S HN 0.001 nan 8.310 nan 0.000 0.487 40 D N 0.918 121.223 120.400 -0.157 0.000 2.474 40 D HA 0.370 5.011 4.640 0.002 0.000 0.232 40 D C 0.098 176.299 176.300 -0.165 0.000 1.177 40 D CA 0.510 54.424 54.000 -0.143 0.000 0.876 40 D CB 0.025 40.762 40.800 -0.106 0.000 1.208 40 D HN 0.657 nan 8.370 nan 0.000 0.464 41 I N -2.330 118.159 120.570 -0.135 0.000 2.785 41 I HA 0.465 4.636 4.170 0.002 0.000 0.302 41 I C -1.127 174.958 176.117 -0.054 0.000 1.069 41 I CA -0.978 60.264 61.300 -0.097 0.000 1.045 41 I CB 1.512 39.462 38.000 -0.084 0.000 1.236 41 I HN 0.122 nan 8.210 nan 0.000 0.429 42 L N 4.805 126.014 121.223 -0.022 0.000 2.295 42 L HA 0.632 4.973 4.340 0.002 0.000 0.285 42 L C -0.715 176.070 176.870 -0.141 0.000 1.035 42 L CA -1.121 53.655 54.840 -0.106 0.000 0.806 42 L CB 1.830 43.828 42.059 -0.101 0.000 1.214 42 L HN 0.446 nan 8.230 nan 0.000 0.426 43 V N 2.914 122.714 119.914 -0.190 0.000 2.370 43 V HA 0.276 4.397 4.120 0.002 0.000 0.279 43 V C -0.221 175.743 176.094 -0.215 0.000 1.029 43 V CA -0.567 61.676 62.300 -0.095 0.000 0.870 43 V CB 0.854 32.668 31.823 -0.016 0.000 0.984 43 V HN 0.579 nan 8.190 nan 0.000 0.451 44 H N 2.846 121.963 119.070 0.077 0.000 2.638 44 H HA 0.406 4.963 4.556 0.001 0.000 0.303 44 H C -0.272 175.091 175.328 0.057 0.000 1.034 44 H CA -0.421 55.667 56.048 0.065 0.000 1.225 44 H CB 1.546 31.347 29.762 0.065 0.000 1.394 44 H HN 0.498 nan 8.280 nan 0.000 0.477 45 T N 2.229 116.864 114.554 0.135 0.000 2.902 45 T HA 0.643 4.994 4.350 0.002 0.000 0.283 45 T C 0.090 174.854 174.700 0.107 0.000 1.009 45 T CA -0.629 61.536 62.100 0.108 0.000 1.051 45 T CB 1.718 70.634 68.868 0.080 0.000 0.999 45 T HN 0.731 nan 8.240 nan 0.000 0.474 46 A N 2.044 124.927 122.820 0.105 0.000 2.498 46 A HA 0.723 5.044 4.320 0.002 0.000 0.298 46 A C -1.973 175.701 177.584 0.151 0.000 1.075 46 A CA -0.722 51.379 52.037 0.106 0.000 0.714 46 A CB 1.320 20.361 19.000 0.067 0.000 1.299 46 A HN 0.793 nan 8.150 nan 0.000 0.407 47 Y N 1.281 121.592 120.300 0.019 0.000 2.364 47 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 47 Y C -0.786 175.121 175.900 0.011 0.000 0.975 47 Y CA -0.912 57.196 58.100 0.014 0.000 1.089 47 Y CB 1.687 40.155 38.460 0.013 0.000 1.192 47 Y HN 0.632 nan 8.280 nan 0.000 0.454 48 D N 5.161 125.160 120.400 -0.668 0.000 2.467 48 D HA 0.105 4.746 4.640 0.002 0.000 0.220 48 D C 0.489 176.305 176.300 -0.806 0.000 1.103 48 D CA -0.242 53.445 54.000 -0.522 0.000 0.886 48 D CB 0.801 41.428 40.800 -0.288 0.000 1.025 48 D HN 0.865 nan 8.370 nan 0.000 0.514 49 E N 1.322 121.191 120.200 -0.551 0.000 2.204 49 E HA -0.178 4.173 4.350 0.002 0.000 0.194 49 E C 1.644 178.146 176.600 -0.164 0.000 0.989 49 E CA 0.776 56.995 56.400 -0.302 0.000 0.824 49 E CB -0.103 29.633 29.700 0.060 0.000 0.756 49 E HN 0.370 nan 8.360 nan 0.000 0.477 50 S N 1.427 117.040 115.700 -0.145 0.000 2.370 50 S HA -0.202 4.269 4.470 0.002 0.000 0.226 50 S C 2.182 176.732 174.600 -0.084 0.000 1.033 50 S CA 1.765 59.914 58.200 -0.086 0.000 1.011 50 S CB -0.913 62.243 63.200 -0.073 0.000 0.852 50 S HN 0.493 nan 8.310 nan 0.000 0.457 51 T N -3.215 111.262 114.554 -0.128 0.000 3.044 51 T HA 0.262 4.613 4.350 0.002 0.000 0.260 51 T C 0.236 174.877 174.700 -0.098 0.000 1.019 51 T CA 0.459 62.501 62.100 -0.095 0.000 0.921 51 T CB -0.258 68.558 68.868 -0.087 0.000 1.053 51 T HN 0.295 nan 8.240 nan 0.000 0.533 52 D N 1.334 121.636 120.400 -0.164 0.000 2.723 52 D HA -0.151 4.490 4.640 0.002 0.000 0.236 52 D C -0.603 175.680 176.300 -0.029 0.000 1.138 52 D CA 0.765 54.731 54.000 -0.057 0.000 0.676 52 D CB -1.345 39.500 40.800 0.075 0.000 1.069 52 D HN 0.774 nan 8.370 nan 0.000 0.430 53 E N 0.139 120.223 120.200 -0.193 0.000 2.199 53 E HA 0.381 4.732 4.350 0.002 0.000 0.269 53 E C -0.134 176.454 176.600 -0.019 0.000 0.899 53 E CA -0.979 55.384 56.400 -0.062 0.000 0.772 53 E CB 1.003 30.660 29.700 -0.072 0.000 1.155 53 E HN 0.123 nan 8.360 nan 0.000 0.408 54 N N 1.364 120.129 118.700 0.110 0.000 2.479 54 N HA 0.289 5.030 4.740 0.002 0.000 0.285 54 N C -1.180 174.374 175.510 0.074 0.000 1.075 54 N CA -0.168 52.973 53.050 0.151 0.000 0.967 54 N CB 1.768 40.353 38.487 0.162 0.000 1.137 54 N HN 0.118 nan 8.380 nan 0.000 0.472 55 V N 3.725 123.682 119.914 0.072 0.000 2.448 55 V HA 0.459 4.580 4.120 0.002 0.000 0.295 55 V C -0.144 175.992 176.094 0.069 0.000 1.025 55 V CA -0.498 61.832 62.300 0.050 0.000 0.859 55 V CB 1.581 33.422 31.823 0.029 0.000 0.988 55 V HN 0.567 nan 8.190 nan 0.000 0.431 56 M N 5.889 125.528 119.600 0.065 0.000 2.093 56 M HA 0.477 4.958 4.480 0.002 0.000 0.297 56 M C -1.239 175.121 176.300 0.100 0.000 0.938 56 M CA -0.587 54.764 55.300 0.086 0.000 0.920 56 M CB 1.914 34.560 32.600 0.076 0.000 1.517 56 M HN 0.490 nan 8.290 nan 0.000 0.427 57 L N 5.129 126.437 121.223 0.143 0.000 2.275 57 L HA 0.613 4.954 4.340 0.002 0.000 0.288 57 L C -1.634 175.396 176.870 0.266 0.000 1.046 57 L CA -0.291 54.649 54.840 0.166 0.000 0.805 57 L CB 0.738 42.875 42.059 0.130 0.000 1.193 57 L HN 0.530 nan 8.230 nan 0.000 0.426 58 L N 5.021 126.391 121.223 0.245 0.000 2.296 58 L HA 0.684 5.025 4.340 0.002 0.000 0.286 58 L C 0.420 177.502 176.870 0.354 0.000 1.023 58 L CA -0.046 54.980 54.840 0.311 0.000 0.812 58 L CB 1.607 43.886 42.059 0.366 0.000 1.223 58 L HN 0.824 nan 8.230 nan 0.000 0.421 59 T N -1.238 113.526 114.554 0.349 0.000 2.930 59 T HA 0.740 5.091 4.350 0.002 0.000 0.290 59 T C 0.261 175.064 174.700 0.172 0.000 1.052 59 T CA -0.611 61.669 62.100 0.300 0.000 1.017 59 T CB 1.525 70.605 68.868 0.353 0.000 1.137 59 T HN 0.551 nan 8.240 nan 0.000 0.511 60 S N 0.790 116.545 115.700 0.091 0.000 2.617 60 S HA 0.279 4.750 4.470 0.002 0.000 0.259 60 S C 0.078 174.624 174.600 -0.090 0.000 1.301 60 S CA -0.584 57.590 58.200 -0.043 0.000 0.984 60 S CB 0.040 63.197 63.200 -0.072 0.000 0.954 60 S HN 0.855 nan 8.310 nan 0.000 0.572 61 D N 0.378 120.680 120.400 -0.164 0.000 2.363 61 D HA 0.423 5.064 4.640 0.002 0.000 0.240 61 D C 0.409 176.404 176.300 -0.507 0.000 1.236 61 D CA 0.284 54.133 54.000 -0.252 0.000 0.927 61 D CB 0.563 41.255 40.800 -0.180 0.000 1.150 61 D HN 0.882 nan 8.370 nan 0.000 0.458 62 A N 1.948 124.363 122.820 -0.675 0.000 2.531 62 A HA 0.208 4.529 4.320 0.002 0.000 0.236 62 A C -1.472 175.919 177.584 -0.322 0.000 1.062 62 A CA -0.545 51.041 52.037 -0.752 0.000 0.760 62 A CB -0.027 18.770 19.000 -0.338 0.000 0.995 62 A HN 0.593 nan 8.150 nan 0.000 0.501 63 P HA 0.098 nan 4.420 nan 0.000 0.268 63 P C 0.576 177.837 177.300 -0.066 0.000 1.329 63 P CA 0.318 63.347 63.100 -0.119 0.000 0.899 63 P CB 0.562 32.261 31.700 -0.001 0.000 1.378 64 E N 0.179 120.282 120.200 -0.161 0.000 2.102 64 E HA -0.091 4.260 4.350 0.002 0.000 0.190 64 E C -0.156 176.516 176.600 0.121 0.000 0.971 64 E CA 0.188 56.586 56.400 -0.003 0.000 0.821 64 E CB -0.201 29.483 29.700 -0.027 0.000 0.777 64 E HN 0.010 nan 8.360 nan 0.000 0.460 65 Y N 0.612 120.939 120.300 0.044 0.000 3.225 65 Y HA -0.271 4.280 4.550 0.002 0.000 0.211 65 Y C 0.099 176.033 175.900 0.056 0.000 1.223 65 Y CA 0.888 59.026 58.100 0.064 0.000 1.284 65 Y CB -1.906 36.581 38.460 0.045 0.000 1.367 65 Y HN 0.001 nan 8.280 nan 0.000 0.566 66 K N 1.861 122.351 120.400 0.150 0.000 2.339 66 K HA 0.244 4.565 4.320 0.002 0.000 0.286 66 K C -2.445 174.256 176.600 0.170 0.000 1.050 66 K CA -1.668 54.701 56.287 0.136 0.000 0.956 66 K CB 0.723 33.284 32.500 0.102 0.000 0.990 66 K HN -0.109 nan 8.250 nan 0.000 0.475 67 P HA -0.051 nan 4.420 nan 0.000 0.267 67 P C -0.957 176.480 177.300 0.228 0.000 1.205 67 P CA -0.008 63.190 63.100 0.162 0.000 0.765 67 P CB 0.400 32.154 31.700 0.089 0.000 0.828 68 W N 4.808 126.136 121.300 0.048 0.000 3.638 68 W HA 0.561 5.222 4.660 0.001 0.000 0.226 68 W C -0.606 175.932 176.519 0.032 0.000 1.065 68 W CA 0.904 58.271 57.345 0.037 0.000 1.751 68 W CB 0.396 29.878 29.460 0.037 0.000 0.873 68 W HN 0.404 nan 8.180 nan 0.000 0.786 69 A N 0.856 123.649 122.820 -0.045 0.000 2.610 69 A HA 0.619 4.940 4.320 0.002 0.000 0.291 69 A C -2.459 175.098 177.584 -0.045 0.000 1.086 69 A CA -0.546 51.349 52.037 -0.237 0.000 0.677 69 A CB 1.177 19.866 19.000 -0.518 0.000 1.278 69 A HN 0.204 nan 8.150 nan 0.000 0.414 70 L N 1.052 122.231 121.223 -0.072 0.000 2.385 70 L HA 0.760 5.101 4.340 0.002 0.000 0.273 70 L C -1.192 175.664 176.870 -0.023 0.000 0.990 70 L CA -0.431 54.399 54.840 -0.017 0.000 0.821 70 L CB 1.986 44.032 42.059 -0.020 0.000 1.279 70 L HN 0.539 nan 8.230 nan 0.000 0.412 71 V N 5.983 125.902 119.914 0.008 0.000 2.495 71 V HA 0.535 4.656 4.120 0.002 0.000 0.298 71 V C -0.274 175.828 176.094 0.015 0.000 1.031 71 V CA -0.481 61.823 62.300 0.007 0.000 0.871 71 V CB 1.700 33.537 31.823 0.023 0.000 0.988 71 V HN 0.570 nan 8.190 nan 0.000 0.432 72 I N 4.025 124.598 120.570 0.006 0.000 2.378 72 I HA 0.490 4.661 4.170 0.002 0.000 0.291 72 I C -0.113 176.013 176.117 0.015 0.000 0.992 72 I CA -0.080 61.225 61.300 0.009 0.000 1.154 72 I CB 1.609 39.607 38.000 -0.004 0.000 1.315 72 I HN 0.649 nan 8.210 nan 0.000 0.448 73 Q N 5.329 125.145 119.800 0.028 0.000 2.331 73 Q HA 0.350 4.691 4.340 0.002 0.000 0.267 73 Q C -1.234 174.788 176.000 0.036 0.000 1.006 73 Q CA -0.851 54.971 55.803 0.032 0.000 0.818 73 Q CB 1.774 30.537 28.738 0.042 0.000 1.276 73 Q HN 0.744 nan 8.270 nan 0.000 0.450 74 D N 1.134 121.551 120.400 0.027 0.000 2.511 74 D HA 0.070 4.711 4.640 0.002 0.000 0.276 74 D C 0.880 177.206 176.300 0.043 0.000 1.220 74 D CA -0.028 53.989 54.000 0.029 0.000 1.077 74 D CB 0.405 41.214 40.800 0.015 0.000 1.126 74 D HN 0.484 nan 8.370 nan 0.000 0.583 75 S N -1.218 114.508 115.700 0.044 0.000 2.474 75 S HA -0.158 4.313 4.470 0.002 0.000 0.235 75 S C 0.885 175.506 174.600 0.034 0.000 0.997 75 S CA 0.705 58.934 58.200 0.049 0.000 0.949 75 S CB -0.994 62.234 63.200 0.048 0.000 0.766 75 S HN 0.548 nan 8.310 nan 0.000 0.517 76 N N 1.096 119.811 118.700 0.025 0.000 2.383 76 N HA 0.326 5.067 4.740 0.002 0.000 0.192 76 N C 0.971 176.492 175.510 0.019 0.000 1.141 76 N CA 0.208 53.270 53.050 0.019 0.000 0.851 76 N CB 0.114 38.609 38.487 0.014 0.000 0.976 76 N HN 0.598 nan 8.380 nan 0.000 0.465 77 G N 1.010 109.825 108.800 0.024 0.000 2.143 77 G HA2 -0.280 3.681 3.960 0.002 0.000 0.249 77 G HA3 -0.280 3.681 3.960 0.002 0.000 0.249 77 G C -0.306 174.606 174.900 0.020 0.000 0.981 77 G CA -0.164 44.949 45.100 0.023 0.000 0.665 77 G HN 0.390 nan 8.290 nan 0.000 0.528 78 E N 0.581 120.792 120.200 0.018 0.000 2.266 78 E HA 0.399 4.750 4.350 0.002 0.000 0.277 78 E C -0.281 176.326 176.600 0.012 0.000 1.018 78 E CA -0.779 55.629 56.400 0.013 0.000 0.840 78 E CB 0.696 30.401 29.700 0.009 0.000 1.082 78 E HN 0.245 nan 8.360 nan 0.000 0.395 79 N N 2.535 121.241 118.700 0.010 0.000 2.443 79 N HA 0.215 4.956 4.740 0.002 0.000 0.295 79 N C -0.779 174.731 175.510 -0.001 0.000 1.076 79 N CA -0.404 52.650 53.050 0.007 0.000 0.919 79 N CB 1.661 40.154 38.487 0.009 0.000 1.176 79 N HN 0.334 nan 8.380 nan 0.000 0.487 80 K N 2.359 122.756 120.400 -0.005 0.000 2.413 80 K HA 0.407 4.728 4.320 0.002 0.000 0.257 80 K C -1.231 175.354 176.600 -0.023 0.000 0.946 80 K CA -0.562 55.716 56.287 -0.014 0.000 0.823 80 K CB 0.747 33.238 32.500 -0.014 0.000 1.109 80 K HN 0.328 nan 8.250 nan 0.000 0.427 81 I N 3.787 124.336 120.570 -0.036 0.000 2.404 81 I HA 0.385 4.556 4.170 0.002 0.000 0.293 81 I C -0.452 175.618 176.117 -0.079 0.000 0.992 81 I CA -0.646 60.619 61.300 -0.060 0.000 1.149 81 I CB 1.307 39.266 38.000 -0.069 0.000 1.315 81 I HN 0.659 nan 8.210 nan 0.000 0.446 82 K N 6.525 126.865 120.400 -0.100 0.000 2.471 82 K HA 0.533 4.854 4.320 0.002 0.000 0.252 82 K C -1.133 175.366 176.600 -0.169 0.000 0.938 82 K CA -0.680 55.542 56.287 -0.108 0.000 0.796 82 K CB 1.442 33.898 32.500 -0.073 0.000 1.161 82 K HN 0.361 nan 8.250 nan 0.000 0.425 83 M N 4.771 124.253 119.600 -0.197 0.000 2.249 83 M HA 0.340 4.821 4.480 0.002 0.000 0.351 83 M C -0.142 176.044 176.300 -0.189 0.000 1.180 83 M CA -0.364 54.762 55.300 -0.290 0.000 1.127 83 M CB 0.446 32.870 32.600 -0.293 0.000 1.546 83 M HN 0.595 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.109 121.223 -0.190 0.000 2.949 84 L HA 0.000 4.341 4.340 0.002 0.000 0.249 84 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 84 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502