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 1sqx_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.891 174.900 -0.014 0.000 0.000 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.000 2 R N 0.868 121.349 120.500 -0.032 0.000 2.312 2 R HA 0.623 4.963 4.340 0.000 0.000 0.311 2 R C -0.796 175.465 176.300 -0.065 0.000 1.004 2 R CA -0.267 55.803 56.100 -0.050 0.000 0.902 2 R CB 1.298 31.544 30.300 -0.089 0.000 1.073 2 R HN 0.311 nan 8.270 nan 0.000 0.457 3 Q N 1.440 121.220 119.800 -0.033 0.000 2.397 3 Q HA 0.389 4.729 4.340 0.000 0.000 0.275 3 Q C -0.966 174.998 176.000 -0.059 0.000 1.090 3 Q CA -0.750 55.043 55.803 -0.016 0.000 0.809 3 Q CB 1.597 30.381 28.738 0.078 0.000 1.362 3 Q HN 0.324 nan 8.270 nan 0.000 0.431 4 F N 1.382 121.325 119.950 -0.011 0.000 2.607 4 F HA 0.254 4.781 4.527 0.000 0.000 0.374 4 F C 1.687 177.433 175.800 -0.091 0.000 1.104 4 F CA 2.089 60.068 58.000 -0.035 0.000 1.296 4 F CB 0.338 39.317 39.000 -0.035 0.000 1.085 4 F HN 0.869 nan 8.300 nan 0.000 0.584 5 G N 1.536 110.391 108.800 0.091 0.000 2.217 5 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 5 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 5 G C 0.603 175.399 174.900 -0.173 0.000 0.990 5 G CA 0.128 45.178 45.100 -0.083 0.000 0.627 5 G HN 0.698 nan 8.290 nan 0.000 0.522 6 H N -0.515 118.562 119.070 0.012 0.000 3.078 6 H HA 0.426 4.982 4.556 0.000 0.000 0.263 6 H C 2.329 177.633 175.328 -0.040 0.000 1.177 6 H CA 0.323 56.362 56.048 -0.015 0.000 1.128 6 H CB 0.052 29.804 29.762 -0.017 0.000 1.623 6 H HN 0.384 nan 8.280 nan 0.000 0.592 7 L N -0.584 120.667 121.223 0.047 0.000 1.982 7 L HA 0.038 4.378 4.340 0.000 0.000 0.206 7 L C 1.118 177.983 176.870 -0.008 0.000 1.078 7 L CA 1.390 56.216 54.840 -0.023 0.000 0.749 7 L CB 0.035 42.033 42.059 -0.102 0.000 0.894 7 L HN 0.078 nan 8.230 nan 0.000 0.436 8 T N -2.071 112.483 114.554 0.000 0.000 2.731 8 T HA 0.330 4.680 4.350 0.000 0.000 0.300 8 T C -1.459 173.243 174.700 0.003 0.000 1.283 8 T CA -0.760 61.340 62.100 -0.001 0.000 1.005 8 T CB 1.712 70.573 68.868 -0.012 0.000 1.420 8 T HN 0.089 nan 8.240 nan 0.000 0.503 9 R N 1.789 122.285 120.500 -0.006 0.000 2.294 9 R HA 0.720 5.060 4.340 0.000 0.000 0.319 9 R C -1.707 174.576 176.300 -0.029 0.000 0.984 9 R CA -0.396 55.694 56.100 -0.017 0.000 0.861 9 R CB 0.697 30.987 30.300 -0.017 0.000 1.104 9 R HN 0.412 nan 8.270 nan 0.000 0.451 10 V N 5.401 125.289 119.914 -0.044 0.000 2.686 10 V HA 0.539 4.659 4.120 0.000 0.000 0.306 10 V C -0.556 175.467 176.094 -0.118 0.000 1.065 10 V CA -0.865 61.399 62.300 -0.060 0.000 0.894 10 V CB 2.071 33.874 31.823 -0.034 0.000 1.004 10 V HN 0.823 nan 8.190 nan 0.000 0.424 11 R N 3.143 123.530 120.500 -0.188 0.000 2.686 11 R HA 0.642 4.982 4.340 0.000 0.000 0.283 11 R C -0.563 175.527 176.300 -0.349 0.000 0.978 11 R CA -0.843 54.998 56.100 -0.432 0.000 0.897 11 R CB 1.435 31.283 30.300 -0.754 0.000 1.192 11 R HN 0.937 nan 8.270 nan 0.000 0.457 12 H N -1.380 117.684 119.070 -0.010 0.000 2.999 12 H HA -0.103 4.453 4.556 0.000 0.000 0.262 12 H C -0.964 174.354 175.328 -0.017 0.000 1.240 12 H CA 0.267 56.309 56.048 -0.011 0.000 1.115 12 H CB -1.854 27.906 29.762 -0.004 0.000 1.274 12 H HN 0.210 nan 8.280 nan 0.000 0.358 13 V N 1.954 121.890 119.914 0.036 0.000 2.407 13 V HA 0.406 4.526 4.120 0.000 0.000 0.291 13 V C 0.835 176.896 176.094 -0.055 0.000 1.018 13 V CA -0.565 61.735 62.300 0.000 0.000 0.842 13 V CB 2.181 34.000 31.823 -0.006 0.000 0.996 13 V HN 0.189 nan 8.190 nan 0.000 0.426 14 I N 3.778 124.289 120.570 -0.098 0.000 2.353 14 I HA 0.458 4.628 4.170 0.000 0.000 0.293 14 I C 0.206 176.119 176.117 -0.340 0.000 0.992 14 I CA -0.019 61.127 61.300 -0.257 0.000 1.268 14 I CB 1.762 39.560 38.000 -0.338 0.000 1.387 14 I HN 0.487 nan 8.210 nan 0.000 0.478 15 T N 5.485 119.823 114.554 -0.361 0.000 2.791 15 T HA 0.449 4.799 4.350 0.000 0.000 0.288 15 T C -0.782 173.726 174.700 -0.320 0.000 0.999 15 T CA -0.447 61.499 62.100 -0.256 0.000 0.952 15 T CB 0.305 69.109 68.868 -0.107 0.000 0.938 15 T HN 0.147 nan 8.240 nan 0.000 0.444 16 Y N 1.374 121.677 120.300 0.005 0.000 2.326 16 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 16 Y C 0.912 176.812 175.900 0.001 0.000 1.023 16 Y CA -0.660 57.442 58.100 0.004 0.000 1.143 16 Y CB 1.172 39.635 38.460 0.006 0.000 1.183 16 Y HN 0.482 nan 8.280 nan 0.000 0.485 17 S N 3.224 119.003 115.700 0.131 0.000 2.568 17 S HA 0.675 5.145 4.470 0.000 0.000 0.293 17 S C -1.331 173.309 174.600 0.065 0.000 1.089 17 S CA -0.650 57.593 58.200 0.072 0.000 0.945 17 S CB 1.621 64.839 63.200 0.030 0.000 1.077 17 S HN 0.434 nan 8.310 nan 0.000 0.485 18 L N 1.668 122.917 121.223 0.043 0.000 2.334 18 L HA 0.558 4.898 4.340 0.000 0.000 0.273 18 L C 0.448 177.335 176.870 0.028 0.000 1.013 18 L CA -0.139 54.722 54.840 0.036 0.000 0.816 18 L CB 1.904 43.979 42.059 0.028 0.000 1.278 18 L HN 0.696 nan 8.230 nan 0.000 0.431 19 S N 3.329 119.058 115.700 0.048 0.000 2.558 19 S HA 0.102 4.572 4.470 0.000 0.000 0.291 19 S C -1.638 172.986 174.600 0.039 0.000 1.306 19 S CA -0.596 57.651 58.200 0.078 0.000 1.056 19 S CB 0.584 63.866 63.200 0.137 0.000 0.836 19 S HN 0.518 nan 8.310 nan 0.000 0.504 20 P HA -0.026 nan 4.420 nan 0.000 0.219 20 P C 0.446 177.586 177.300 -0.266 0.000 1.146 20 P CA 1.246 64.218 63.100 -0.213 0.000 0.808 20 P CB -0.002 31.456 31.700 -0.404 0.000 0.779 21 F N -0.798 119.136 119.950 -0.027 0.000 2.776 21 F HA 0.074 4.601 4.527 0.000 0.000 0.300 21 F C 2.023 177.812 175.800 -0.018 0.000 1.116 21 F CA 0.547 58.534 58.000 -0.022 0.000 1.375 21 F CB -0.221 38.768 39.000 -0.018 0.000 1.109 21 F HN -0.138 nan 8.300 nan 0.000 0.585 22 E N 0.421 120.698 120.200 0.128 0.000 2.447 22 E HA 0.028 4.378 4.350 0.000 0.000 0.195 22 E C 0.426 177.042 176.600 0.027 0.000 1.028 22 E CA 0.297 56.739 56.400 0.071 0.000 0.876 22 E CB 0.088 29.824 29.700 0.060 0.000 0.885 22 E HN 0.540 nan 8.360 nan 0.000 0.500 23 Q N -0.204 119.593 119.800 -0.005 0.000 2.456 23 Q HA 0.559 4.899 4.340 0.000 0.000 0.283 23 Q C -0.796 175.164 176.000 -0.067 0.000 1.084 23 Q CA -1.012 54.772 55.803 -0.032 0.000 0.801 23 Q CB 1.544 30.262 28.738 -0.034 0.000 1.434 23 Q HN -0.188 nan 8.270 nan 0.000 0.419 24 R N 0.437 120.897 120.500 -0.067 0.000 2.441 24 R HA 0.497 4.837 4.340 0.000 0.000 0.284 24 R C 0.583 176.791 176.300 -0.154 0.000 1.070 24 R CA 0.233 56.282 56.100 -0.084 0.000 1.047 24 R CB 0.671 30.939 30.300 -0.054 0.000 1.016 24 R HN 0.820 nan 8.270 nan 0.000 0.477 25 A N 2.862 125.541 122.820 -0.235 0.000 1.969 25 A HA -0.017 4.303 4.320 0.000 0.000 0.218 25 A C 0.304 177.435 177.584 -0.755 0.000 1.169 25 A CA 0.829 52.554 52.037 -0.520 0.000 0.635 25 A CB -0.117 18.485 19.000 -0.663 0.000 0.810 25 A HN 0.618 nan 8.150 nan 0.000 0.445 26 F N -0.732 119.122 119.950 -0.159 0.000 2.449 26 F HA 0.357 4.884 4.527 0.000 0.000 0.344 26 F C -1.831 173.916 175.800 -0.089 0.000 1.180 26 F CA -2.018 55.880 58.000 -0.170 0.000 1.209 26 F CB 0.973 39.745 39.000 -0.381 0.000 1.440 26 F HN 0.029 nan 8.300 nan 0.000 0.526 27 P HA -0.116 nan 4.420 nan 0.000 0.213 27 P C -0.111 177.088 177.300 -0.169 0.000 1.170 27 P CA 1.603 64.680 63.100 -0.038 0.000 0.893 27 P CB 0.182 31.896 31.700 0.023 0.000 0.784 28 H N -3.363 115.771 119.070 0.107 0.000 2.490 28 H HA 0.179 4.735 4.556 0.000 0.000 0.230 28 H C 0.081 175.470 175.328 0.101 0.000 1.417 28 H CA -0.397 55.712 56.048 0.102 0.000 1.449 28 H CB -0.022 29.780 29.762 0.066 0.000 1.649 28 H HN -0.078 nan 8.280 nan 0.000 0.519 29 Y N 0.854 121.153 120.300 -0.001 0.000 2.200 29 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 29 Y C 0.739 176.464 175.900 -0.292 0.000 1.137 29 Y CA 1.653 59.637 58.100 -0.193 0.000 1.163 29 Y CB 0.033 38.257 38.460 -0.394 0.000 0.988 29 Y HN 0.424 nan 8.280 nan 0.000 0.518 30 F N -1.109 118.861 119.950 0.034 0.000 2.317 30 F HA -0.014 4.513 4.527 0.000 0.000 0.290 30 F C 2.521 178.308 175.800 -0.021 0.000 1.075 30 F CA 1.028 58.991 58.000 -0.063 0.000 1.380 30 F CB -0.971 38.029 39.000 0.000 0.000 1.093 30 F HN -0.160 nan 8.300 nan 0.000 0.524 31 S N 0.264 116.096 115.700 0.220 0.000 2.370 31 S HA -0.201 4.269 4.470 0.000 0.000 0.226 31 S C 1.772 176.410 174.600 0.063 0.000 1.033 31 S CA 1.519 59.800 58.200 0.135 0.000 1.011 31 S CB -0.335 62.953 63.200 0.147 0.000 0.852 31 S HN 0.352 nan 8.310 nan 0.000 0.457 32 K N 0.405 120.840 120.400 0.057 0.000 2.335 32 K HA 0.212 4.532 4.320 0.000 0.000 0.195 32 K C 2.327 178.917 176.600 -0.018 0.000 1.058 32 K CA 0.447 56.744 56.287 0.018 0.000 0.988 32 K CB -0.167 32.355 32.500 0.035 0.000 0.880 32 K HN 0.344 nan 8.250 nan 0.000 0.513 33 G N 1.668 110.425 108.800 -0.071 0.000 2.434 33 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 33 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 33 G C 1.464 176.303 174.900 -0.101 0.000 1.202 33 G CA 0.751 45.754 45.100 -0.162 0.000 0.788 33 G HN 0.074 nan 8.290 nan 0.000 0.539 34 I N 1.763 122.301 120.570 -0.052 0.000 2.118 34 I HA -0.156 4.014 4.170 0.000 0.000 0.241 34 I C -0.112 175.999 176.117 -0.010 0.000 1.070 34 I CA 1.315 62.609 61.300 -0.009 0.000 1.327 34 I CB -1.209 36.812 38.000 0.034 0.000 1.034 34 I HN 0.152 nan 8.210 nan 0.000 0.405 35 P HA -0.162 nan 4.420 nan 0.000 0.217 35 P C 1.225 178.519 177.300 -0.009 0.000 1.148 35 P CA 1.504 64.601 63.100 -0.005 0.000 0.834 35 P CB -0.125 31.573 31.700 -0.003 0.000 0.783 36 N N -0.779 117.912 118.700 -0.015 0.000 2.080 36 N HA -0.111 4.629 4.740 0.000 0.000 0.189 36 N C 1.834 177.336 175.510 -0.013 0.000 1.036 36 N CA 1.046 54.087 53.050 -0.014 0.000 0.846 36 N CB -1.118 37.357 38.487 -0.019 0.000 1.015 36 N HN -0.028 nan 8.380 nan 0.000 0.423 37 V N 1.680 121.583 119.914 -0.020 0.000 2.332 37 V HA -0.195 3.925 4.120 0.000 0.000 0.248 37 V C 2.155 178.245 176.094 -0.007 0.000 1.055 37 V CA 1.444 63.736 62.300 -0.014 0.000 1.038 37 V CB -0.482 31.330 31.823 -0.019 0.000 0.651 37 V HN 0.216 nan 8.190 nan 0.000 0.450 38 L N 0.060 121.280 121.223 -0.006 0.000 2.012 38 L HA -0.182 4.158 4.340 0.000 0.000 0.210 38 L C 2.904 179.774 176.870 -0.001 0.000 1.073 38 L CA 2.503 57.341 54.840 -0.002 0.000 0.748 38 L CB -0.895 41.163 42.059 -0.002 0.000 0.891 38 L HN 0.320 nan 8.230 nan 0.000 0.431 39 R N 0.334 120.834 120.500 -0.001 0.000 2.081 39 R HA -0.140 4.200 4.340 0.000 0.000 0.235 39 R C 2.530 178.832 176.300 0.002 0.000 1.131 39 R CA 1.371 57.471 56.100 0.001 0.000 0.960 39 R CB -0.065 30.234 30.300 -0.001 0.000 0.856 39 R HN 0.323 nan 8.270 nan 0.000 0.436 40 R N -0.598 119.903 120.500 0.002 0.000 2.092 40 R HA -0.062 4.278 4.340 0.000 0.000 0.231 40 R C 2.209 178.513 176.300 0.007 0.000 1.119 40 R CA 1.833 57.936 56.100 0.004 0.000 0.970 40 R CB -0.447 29.855 30.300 0.003 0.000 0.864 40 R HN 0.300 nan 8.270 nan 0.000 0.440 41 T N 0.849 115.406 114.554 0.006 0.000 2.674 41 T HA -0.144 4.206 4.350 0.000 0.000 0.265 41 T C 1.854 176.561 174.700 0.011 0.000 1.039 41 T CA 1.058 63.163 62.100 0.008 0.000 1.150 41 T CB -0.228 68.643 68.868 0.004 0.000 0.864 41 T HN 0.261 nan 8.240 nan 0.000 0.427 42 R N 0.810 121.315 120.500 0.008 0.000 2.113 42 R HA -0.166 4.174 4.340 0.000 0.000 0.244 42 R C 2.668 178.974 176.300 0.011 0.000 1.142 42 R CA 1.618 57.724 56.100 0.009 0.000 0.953 42 R CB -0.563 29.741 30.300 0.006 0.000 0.860 42 R HN 0.418 nan 8.270 nan 0.000 0.438 43 A N -0.041 122.785 122.820 0.010 0.000 1.978 43 A HA -0.223 4.097 4.320 0.000 0.000 0.220 43 A C 2.394 179.987 177.584 0.014 0.000 1.170 43 A CA 1.763 53.807 52.037 0.011 0.000 0.636 43 A CB -0.626 18.380 19.000 0.009 0.000 0.810 43 A HN 0.757 nan 8.150 nan 0.000 0.448 44 C N -1.719 117.592 119.300 0.018 0.000 3.364 44 C HA 0.401 4.861 4.460 0.000 0.000 0.340 44 C C 2.306 177.316 174.990 0.033 0.000 1.336 44 C CA 0.060 59.093 59.018 0.025 0.000 1.778 44 C CB -1.333 26.423 27.740 0.027 0.000 2.398 44 C HN 0.573 nan 8.230 nan 0.000 0.667 45 I N 1.840 122.429 120.570 0.031 0.000 2.194 45 I HA -0.176 3.994 4.170 0.000 0.000 0.246 45 I C 2.291 178.434 176.117 0.044 0.000 1.093 45 I CA 2.048 63.372 61.300 0.040 0.000 1.355 45 I CB -0.841 37.177 38.000 0.030 0.000 1.046 45 I HN 0.265 nan 8.210 nan 0.000 0.413 46 L N -0.306 120.936 121.223 0.031 0.000 2.291 46 L HA -0.040 4.300 4.340 0.000 0.000 0.214 46 L C 2.641 179.525 176.870 0.024 0.000 1.120 46 L CA 0.991 55.847 54.840 0.027 0.000 0.799 46 L CB -0.404 41.666 42.059 0.018 0.000 0.925 46 L HN 0.222 nan 8.230 nan 0.000 0.446 47 R N -1.232 119.284 120.500 0.026 0.000 2.128 47 R HA 0.008 4.348 4.340 0.000 0.000 0.211 47 R C 2.063 178.379 176.300 0.026 0.000 1.067 47 R CA 0.603 56.714 56.100 0.019 0.000 1.010 47 R CB -0.216 30.094 30.300 0.017 0.000 0.922 47 R HN 0.053 nan 8.270 nan 0.000 0.457 48 V N 0.139 120.092 119.914 0.064 0.000 2.436 48 V HA 0.077 4.197 4.120 0.000 0.000 0.240 48 V C 2.168 178.385 176.094 0.206 0.000 1.040 48 V CA 1.574 63.954 62.300 0.133 0.000 1.052 48 V CB -0.565 31.359 31.823 0.168 0.000 0.707 48 V HN 0.323 nan 8.190 nan 0.000 0.469 49 A N 0.966 123.893 122.820 0.180 0.000 1.873 49 A HA -0.061 4.259 4.320 0.000 0.000 0.215 49 A C 0.517 178.204 177.584 0.171 0.000 1.186 49 A CA 1.888 54.057 52.037 0.219 0.000 0.616 49 A CB -1.903 17.175 19.000 0.130 0.000 0.823 49 A HN 0.521 nan 8.150 nan 0.000 0.442 50 P HA -0.099 nan 4.420 nan 0.000 0.218 50 P C -1.441 175.875 177.300 0.027 0.000 1.148 50 P CA 1.493 64.627 63.100 0.057 0.000 0.822 50 P CB -0.777 30.940 31.700 0.028 0.000 0.784 51 P HA -0.107 nan 4.420 nan 0.000 0.218 51 P C 1.080 178.325 177.300 -0.091 0.000 1.149 51 P CA 1.162 64.165 63.100 -0.161 0.000 0.817 51 P CB -0.411 31.058 31.700 -0.384 0.000 0.785 52 F N -0.761 119.263 119.950 0.124 0.000 2.234 52 F HA -0.104 4.423 4.527 0.000 0.000 0.296 52 F C 2.244 178.206 175.800 0.271 0.000 1.089 52 F CA 0.806 58.917 58.000 0.185 0.000 1.343 52 F CB -1.625 37.431 39.000 0.093 0.000 1.040 52 F HN -0.267 nan 8.300 nan 0.000 0.498 53 V N -0.465 119.664 119.914 0.359 0.000 2.343 53 V HA -0.243 3.878 4.120 0.000 0.000 0.247 53 V C 2.584 178.848 176.094 0.284 0.000 1.051 53 V CA 1.543 64.028 62.300 0.308 0.000 1.036 53 V CB -1.921 30.020 31.823 0.196 0.000 0.654 53 V HN 0.278 nan 8.190 nan 0.000 0.451 54 A N 0.300 123.239 122.820 0.198 0.000 1.940 54 A HA -0.200 4.120 4.320 0.000 0.000 0.219 54 A C 2.101 179.788 177.584 0.171 0.000 1.176 54 A CA 2.016 54.135 52.037 0.137 0.000 0.631 54 A CB -0.772 18.272 19.000 0.074 0.000 0.814 54 A HN 0.606 nan 8.150 nan 0.000 0.446 55 F N -0.738 119.294 119.950 0.137 0.000 2.075 55 F HA -0.215 4.312 4.527 0.000 0.000 0.297 55 F C 2.117 178.057 175.800 0.234 0.000 1.113 55 F CA 2.011 60.116 58.000 0.175 0.000 1.218 55 F CB -0.690 38.433 39.000 0.206 0.000 0.984 55 F HN 0.352 nan 8.300 nan 0.000 0.472 56 Y N 0.980 121.289 120.300 0.015 0.000 2.165 56 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 56 Y C 2.004 177.907 175.900 0.006 0.000 1.155 56 Y CA 2.163 60.241 58.100 -0.038 0.000 1.164 56 Y CB -0.677 37.861 38.460 0.130 0.000 0.978 56 Y HN 0.168 nan 8.280 nan 0.000 0.513 57 L N -1.329 119.863 121.223 -0.052 0.000 2.056 57 L HA -0.211 4.129 4.340 0.000 0.000 0.207 57 L C 2.332 179.160 176.870 -0.071 0.000 1.078 57 L CA 1.184 55.972 54.840 -0.086 0.000 0.749 57 L CB -0.815 41.258 42.059 0.023 0.000 0.901 57 L HN 0.074 nan 8.230 nan 0.000 0.433 58 V N -1.169 118.708 119.914 -0.062 0.000 2.515 58 V HA -0.300 3.820 4.120 0.000 0.000 0.250 58 V C 2.199 178.280 176.094 -0.023 0.000 1.058 58 V CA 1.569 63.872 62.300 0.005 0.000 1.064 58 V CB -0.728 31.097 31.823 0.003 0.000 0.675 58 V HN 0.401 nan 8.190 nan 0.000 0.461 59 Y N 1.845 121.902 120.300 -0.404 0.000 2.114 59 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 59 Y C 2.669 178.403 175.900 -0.277 0.000 1.143 59 Y CA 2.473 60.306 58.100 -0.445 0.000 1.135 59 Y CB -0.659 37.341 38.460 -0.766 0.000 0.980 59 Y HN 0.219 nan 8.280 nan 0.000 0.499 60 T N -0.117 114.236 114.554 -0.335 0.000 2.708 60 T HA -0.257 4.093 4.350 0.000 0.000 0.266 60 T C 1.351 175.918 174.700 -0.222 0.000 1.037 60 T CA 1.627 63.511 62.100 -0.361 0.000 1.146 60 T CB -0.903 67.722 68.868 -0.405 0.000 0.865 60 T HN 0.701 nan 8.240 nan 0.000 0.435 61 W N 1.942 123.092 121.300 -0.249 0.000 2.358 61 W HA -0.012 4.648 4.660 0.000 0.000 0.303 61 W C 2.430 178.860 176.519 -0.148 0.000 1.208 61 W CA 1.244 58.492 57.345 -0.161 0.000 1.274 61 W CB -0.781 28.609 29.460 -0.117 0.000 1.138 61 W HN 0.242 nan 8.180 nan 0.000 0.515 62 G N -0.691 108.034 108.800 -0.126 0.000 2.404 62 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 62 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 62 G C 1.420 176.119 174.900 -0.334 0.000 1.174 62 G CA 1.619 46.560 45.100 -0.265 0.000 0.780 62 G HN 0.275 nan 8.290 nan 0.000 0.537 63 T N 0.579 114.918 114.554 -0.360 0.000 2.746 63 T HA -0.140 4.210 4.350 0.000 0.000 0.267 63 T C 2.389 176.957 174.700 -0.219 0.000 1.039 63 T CA 1.576 63.501 62.100 -0.292 0.000 1.142 63 T CB -0.207 68.367 68.868 -0.489 0.000 0.866 63 T HN 0.315 nan 8.240 nan 0.000 0.444 64 Q N 0.083 119.699 119.800 -0.307 0.000 2.050 64 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 64 Q C 2.480 178.279 176.000 -0.336 0.000 0.980 64 Q CA 1.503 57.138 55.803 -0.281 0.000 0.840 64 Q CB -0.103 28.475 28.738 -0.268 0.000 0.898 64 Q HN 0.378 nan 8.270 nan 0.000 0.424 65 E N 0.230 120.101 120.200 -0.548 0.000 2.077 65 E HA -0.191 4.159 4.350 0.000 0.000 0.193 65 E C 1.501 177.919 176.600 -0.304 0.000 0.989 65 E CA 1.075 57.128 56.400 -0.580 0.000 0.800 65 E CB -0.372 28.630 29.700 -1.163 0.000 0.746 65 E HN 0.332 nan 8.360 nan 0.000 0.452 66 F N 1.404 121.138 119.950 -0.360 0.000 2.134 66 F HA -0.088 4.439 4.527 0.000 0.000 0.299 66 F C 2.008 177.703 175.800 -0.176 0.000 1.097 66 F CA 1.907 59.770 58.000 -0.228 0.000 1.264 66 F CB -0.290 38.593 39.000 -0.195 0.000 1.001 66 F HN 0.070 nan 8.300 nan 0.000 0.479 67 E N 0.222 120.235 120.200 -0.311 0.000 2.038 67 E HA -0.252 4.098 4.350 0.000 0.000 0.195 67 E C 2.211 178.629 176.600 -0.303 0.000 1.000 67 E CA 1.667 57.867 56.400 -0.333 0.000 0.803 67 E CB -0.131 29.461 29.700 -0.180 0.000 0.750 67 E HN 0.436 nan 8.360 nan 0.000 0.448 68 K N 0.038 120.293 120.400 -0.242 0.000 2.148 68 K HA -0.048 4.272 4.320 0.000 0.000 0.204 68 K C 2.333 178.819 176.600 -0.189 0.000 1.050 68 K CA 0.779 56.953 56.287 -0.189 0.000 0.942 68 K CB -0.083 32.319 32.500 -0.163 0.000 0.724 68 K HN -0.079 nan 8.250 nan 0.000 0.446 69 S N 0.791 116.357 115.700 -0.225 0.000 2.423 69 S HA -0.045 4.425 4.470 0.000 0.000 0.231 69 S C 1.152 175.634 174.600 -0.196 0.000 1.014 69 S CA 1.144 59.234 58.200 -0.183 0.000 0.965 69 S CB 0.093 63.200 63.200 -0.155 0.000 0.785 69 S HN 0.160 nan 8.310 nan 0.000 0.495 70 K N 1.031 121.257 120.400 -0.289 0.000 2.708 70 K HA 0.212 4.532 4.320 0.000 0.000 0.219 70 K C -0.190 176.300 176.600 -0.184 0.000 1.068 70 K CA 0.009 56.145 56.287 -0.253 0.000 1.212 70 K CB 0.313 32.593 32.500 -0.368 0.000 0.978 70 K HN 0.145 nan 8.250 nan 0.000 0.475 71 R N 0.231 120.641 120.500 -0.150 0.000 2.740 71 R HA 0.346 4.686 4.340 0.000 0.000 0.282 71 R C -0.228 176.023 176.300 -0.083 0.000 0.969 71 R CA -1.014 55.022 56.100 -0.107 0.000 0.918 71 R CB 1.426 31.665 30.300 -0.102 0.000 1.175 71 R HN -0.172 nan 8.270 nan 0.000 0.464 72 K N 0.875 121.236 120.400 -0.064 0.000 2.240 72 K HA 0.340 4.660 4.320 0.000 0.000 0.237 72 K C 0.149 176.724 176.600 -0.042 0.000 1.027 72 K CA -0.592 55.666 56.287 -0.049 0.000 0.937 72 K CB 1.047 33.522 32.500 -0.041 0.000 1.171 72 K HN 0.514 nan 8.250 nan 0.000 0.479 73 N N -0.148 118.532 118.700 -0.033 0.000 3.296 73 N HA 0.142 4.882 4.740 0.000 0.000 0.266 73 N C -2.125 173.372 175.510 -0.022 0.000 0.984 73 N CA 0.014 53.048 53.050 -0.027 0.000 1.228 73 N CB -0.044 38.427 38.487 -0.026 0.000 1.239 73 N HN 0.376 nan 8.380 nan 0.000 1.043 74 P HA 0.662 nan 4.420 nan 0.000 0.247 74 P C -1.583 175.709 177.300 -0.014 0.000 1.683 74 P CA -0.200 62.892 63.100 -0.015 0.000 1.143 74 P CB 1.230 32.922 31.700 -0.013 0.000 1.577 75 A N 0.000 122.812 122.820 -0.014 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 75 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486