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 1hnx_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.018 0.000 1.155 2 P CA 0.000 63.110 63.100 0.016 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 R N 1.126 121.640 120.500 0.024 0.000 2.541 3 R HA 0.845 5.185 4.340 0.000 0.000 0.254 3 R C -0.059 176.255 176.300 0.023 0.000 1.130 3 R CA -0.203 55.914 56.100 0.028 0.000 1.152 3 R CB 1.044 31.369 30.300 0.042 0.000 1.222 3 R HN 0.366 nan 8.270 nan 0.000 0.579 4 S N -1.016 114.698 115.700 0.024 0.000 2.678 4 S HA 0.210 4.680 4.470 0.000 0.000 0.290 4 S C -0.598 174.016 174.600 0.022 0.000 1.047 4 S CA -0.920 57.293 58.200 0.021 0.000 0.851 4 S CB 0.651 63.860 63.200 0.016 0.000 1.058 4 S HN 0.527 nan 8.310 nan 0.000 0.451 5 L N 0.869 122.107 121.223 0.025 0.000 2.691 5 L HA 0.562 4.902 4.340 0.000 0.000 0.185 5 L C 1.131 178.016 176.870 0.025 0.000 1.081 5 L CA 0.002 54.858 54.840 0.028 0.000 0.865 5 L CB 0.009 42.096 42.059 0.047 0.000 1.370 5 L HN 0.990 nan 8.230 nan 0.000 0.488 6 K N -0.501 119.915 120.400 0.026 0.000 8.067 6 K HA -0.039 4.281 4.320 0.000 0.000 0.193 6 K C -1.149 175.465 176.600 0.023 0.000 1.600 6 K CA 0.112 56.413 56.287 0.022 0.000 0.929 6 K CB -0.220 32.293 32.500 0.021 0.000 0.376 6 K HN 0.073 nan 8.250 nan 0.000 0.421 7 K N 0.342 120.758 120.400 0.026 0.000 2.664 7 K HA 0.610 4.930 4.320 0.000 0.000 0.234 7 K C -0.366 176.253 176.600 0.032 0.000 0.980 7 K CA -0.071 56.230 56.287 0.024 0.000 0.996 7 K CB 1.720 34.231 32.500 0.018 0.000 1.190 7 K HN 0.674 nan 8.250 nan 0.000 0.479 8 G N 1.839 110.661 108.800 0.037 0.000 2.465 8 G HA2 -0.075 3.885 3.960 0.000 0.000 0.230 8 G HA3 -0.075 3.885 3.960 0.000 0.000 0.230 8 G C -0.317 174.624 174.900 0.069 0.000 1.324 8 G CA -0.782 44.345 45.100 0.045 0.000 0.878 8 G HN 0.407 nan 8.290 nan 0.000 0.497 9 V N 0.648 120.594 119.914 0.054 0.000 2.886 9 V HA -0.026 4.094 4.120 0.000 0.000 0.294 9 V C 0.941 177.090 176.094 0.091 0.000 1.219 9 V CA 0.865 63.207 62.300 0.070 0.000 1.334 9 V CB -0.208 31.634 31.823 0.031 0.000 0.828 9 V HN 0.516 nan 8.190 nan 0.000 0.480 10 F N 6.157 126.109 119.950 0.005 0.000 2.384 10 F HA 0.625 5.152 4.527 0.000 0.000 0.338 10 F C 0.029 175.831 175.800 0.003 0.000 1.103 10 F CA -0.195 57.806 58.000 0.002 0.000 1.157 10 F CB 1.222 40.228 39.000 0.009 0.000 1.167 10 F HN 0.244 nan 8.300 nan 0.000 0.529 11 V N 4.624 124.030 119.914 -0.847 0.000 2.719 11 V HA 0.068 4.188 4.120 0.000 0.000 0.289 11 V C -1.195 174.449 176.094 -0.750 0.000 1.167 11 V CA -1.132 60.868 62.300 -0.500 0.000 0.929 11 V CB 1.584 33.261 31.823 -0.244 0.000 1.050 11 V HN 0.640 nan 8.190 nan 0.000 0.448 12 D N 3.162 123.292 120.400 -0.450 0.000 2.487 12 D HA 0.143 4.783 4.640 0.000 0.000 0.243 12 D C 0.722 176.791 176.300 -0.386 0.000 1.154 12 D CA 0.267 54.035 54.000 -0.387 0.000 0.876 12 D CB 0.981 41.727 40.800 -0.090 0.000 1.161 12 D HN 0.794 nan 8.370 nan 0.000 0.478 13 D N 1.980 122.117 120.400 -0.438 0.000 2.348 13 D HA -0.130 4.510 4.640 0.000 0.000 0.248 13 D C 0.807 176.991 176.300 -0.193 0.000 1.142 13 D CA 0.516 54.350 54.000 -0.277 0.000 0.904 13 D CB -0.074 40.594 40.800 -0.219 0.000 0.901 13 D HN 0.458 nan 8.370 nan 0.000 0.523 14 H N 0.835 119.887 119.070 -0.030 0.000 2.260 14 H HA -0.005 4.551 4.556 0.000 0.000 0.304 14 H C 2.056 177.372 175.328 -0.021 0.000 1.059 14 H CA 1.488 57.527 56.048 -0.014 0.000 1.305 14 H CB -0.532 29.241 29.762 0.018 0.000 1.388 14 H HN 0.249 nan 8.280 nan 0.000 0.496 15 L N 0.078 121.381 121.223 0.134 0.000 2.291 15 L HA 0.015 4.355 4.340 0.000 0.000 0.214 15 L C 2.288 179.140 176.870 -0.030 0.000 1.120 15 L CA 0.926 55.791 54.840 0.042 0.000 0.799 15 L CB -1.439 40.653 42.059 0.054 0.000 0.925 15 L HN 0.034 nan 8.230 nan 0.000 0.446 16 L N 1.756 122.949 121.223 -0.050 0.000 1.937 16 L HA -0.175 4.165 4.340 0.000 0.000 0.213 16 L C 2.561 179.390 176.870 -0.069 0.000 1.077 16 L CA 2.170 56.964 54.840 -0.078 0.000 0.758 16 L CB -1.156 40.834 42.059 -0.115 0.000 0.888 16 L HN 0.678 nan 8.230 nan 0.000 0.433 17 E N -0.495 119.668 120.200 -0.063 0.000 2.520 17 E HA -0.221 4.129 4.350 0.000 0.000 0.201 17 E C 1.564 178.139 176.600 -0.041 0.000 1.122 17 E CA 0.776 57.147 56.400 -0.049 0.000 0.896 17 E CB -0.329 29.344 29.700 -0.044 0.000 0.891 17 E HN 0.613 nan 8.360 nan 0.000 0.533 18 K N 0.456 120.827 120.400 -0.050 0.000 2.436 18 K HA 0.048 4.368 4.320 0.000 0.000 0.198 18 K C 1.751 178.284 176.600 -0.111 0.000 1.174 18 K CA 0.349 56.602 56.287 -0.057 0.000 0.951 18 K CB 0.650 33.129 32.500 -0.035 0.000 1.040 18 K HN 0.101 nan 8.250 nan 0.000 0.536 19 V N 2.131 121.962 119.914 -0.138 0.000 2.649 19 V HA -0.109 4.011 4.120 0.000 0.000 0.248 19 V C 1.799 177.794 176.094 -0.165 0.000 1.054 19 V CA 1.261 63.408 62.300 -0.256 0.000 1.073 19 V CB -0.010 31.687 31.823 -0.210 0.000 0.699 19 V HN 0.393 nan 8.190 nan 0.000 0.463 20 L N -1.504 119.675 121.223 -0.074 0.000 2.375 20 L HA 0.212 4.552 4.340 0.000 0.000 0.215 20 L C 2.128 178.989 176.870 -0.013 0.000 1.108 20 L CA 1.428 56.255 54.840 -0.021 0.000 0.830 20 L CB -1.371 40.675 42.059 -0.022 0.000 0.959 20 L HN 0.221 nan 8.230 nan 0.000 0.457 21 E N 0.887 121.068 120.200 -0.032 0.000 2.051 21 E HA -0.136 4.214 4.350 0.000 0.000 0.192 21 E C 2.172 178.768 176.600 -0.007 0.000 0.991 21 E CA 1.505 57.893 56.400 -0.020 0.000 0.799 21 E CB -0.242 29.441 29.700 -0.027 0.000 0.748 21 E HN 0.583 nan 8.360 nan 0.000 0.449 22 L N 1.231 122.443 121.223 -0.018 0.000 2.265 22 L HA -0.153 4.187 4.340 0.000 0.000 0.215 22 L C 1.873 178.795 176.870 0.087 0.000 1.117 22 L CA 0.358 55.212 54.840 0.023 0.000 0.782 22 L CB -0.427 41.622 42.059 -0.017 0.000 0.914 22 L HN 0.093 nan 8.230 nan 0.000 0.441 23 N N 0.615 119.367 118.700 0.086 0.000 2.309 23 N HA -0.103 4.637 4.740 0.000 0.000 0.182 23 N C 1.943 177.479 175.510 0.043 0.000 1.018 23 N CA 1.292 54.397 53.050 0.091 0.000 0.876 23 N CB -0.083 38.450 38.487 0.076 0.000 0.972 23 N HN 0.328 nan 8.380 nan 0.000 0.434 24 A N 1.018 123.855 122.820 0.028 0.000 1.930 24 A HA -0.091 4.229 4.320 0.000 0.000 0.217 24 A C 1.438 179.032 177.584 0.017 0.000 1.175 24 A CA 1.379 53.425 52.037 0.016 0.000 0.627 24 A CB -0.075 18.930 19.000 0.008 0.000 0.815 24 A HN 0.167 nan 8.150 nan 0.000 0.443 25 K N -0.613 119.801 120.400 0.023 0.000 2.570 25 K HA 0.453 4.773 4.320 0.000 0.000 0.210 25 K C 0.959 177.576 176.600 0.027 0.000 1.048 25 K CA 0.542 56.842 56.287 0.021 0.000 1.167 25 K CB 0.142 32.654 32.500 0.020 0.000 0.892 25 K HN 0.585 nan 8.250 nan 0.000 0.480 26 G N 0.407 109.224 108.800 0.028 0.000 3.127 26 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 26 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 26 G C -0.035 174.890 174.900 0.041 0.000 1.491 26 G CA 0.000 45.111 45.100 0.018 0.000 1.029 26 G HN 0.243 nan 8.290 nan 0.000 0.582 27 E N 0.169 120.397 120.200 0.048 0.000 2.604 27 E HA 0.748 5.098 4.350 0.000 0.000 0.201 27 E C 0.369 177.076 176.600 0.178 0.000 0.728 27 E CA -0.426 56.052 56.400 0.130 0.000 1.030 27 E CB 1.426 31.082 29.700 -0.073 0.000 1.759 27 E HN 0.630 nan 8.360 nan 0.000 0.377 28 K N -0.352 120.159 120.400 0.186 0.000 2.007 28 K HA 0.459 4.779 4.320 0.000 0.000 0.251 28 K C -0.898 175.752 176.600 0.084 0.000 0.799 28 K CA -0.458 55.891 56.287 0.105 0.000 0.656 28 K CB 1.500 34.041 32.500 0.068 0.000 1.646 28 K HN 0.115 nan 8.250 nan 0.000 0.479 29 R N 1.643 122.178 120.500 0.057 0.000 2.653 29 R HA 0.395 4.735 4.340 0.000 0.000 0.269 29 R C -1.258 175.064 176.300 0.038 0.000 1.603 29 R CA -0.332 55.797 56.100 0.048 0.000 1.671 29 R CB 0.379 30.701 30.300 0.035 0.000 1.300 29 R HN 0.576 nan 8.270 nan 0.000 0.668 30 L N 1.173 122.422 121.223 0.044 0.000 0.588 30 L HA -0.235 4.105 4.340 0.000 0.000 0.356 30 L C -0.706 176.165 176.870 0.001 0.000 1.004 30 L CA -0.065 54.791 54.840 0.026 0.000 1.223 30 L CB 0.141 42.216 42.059 0.025 0.000 0.066 30 L HN 0.303 nan 8.230 nan 0.000 0.099 31 I N 2.173 122.738 120.570 -0.009 0.000 4.802 31 I HA 0.565 4.735 4.170 0.000 0.000 0.164 31 I C -0.195 175.906 176.117 -0.026 0.000 0.854 31 I CA 0.592 61.879 61.300 -0.021 0.000 1.935 31 I CB 0.374 38.356 38.000 -0.030 0.000 1.220 31 I HN 0.768 nan 8.210 nan 0.000 0.404 32 K N 0.354 120.757 120.400 0.004 0.000 2.259 32 K HA 0.195 4.515 4.320 0.000 0.000 0.514 32 K C -1.605 175.088 176.600 0.154 0.000 1.592 32 K CA -0.230 56.047 56.287 -0.017 0.000 1.204 32 K CB -1.272 31.008 32.500 -0.368 0.000 1.677 32 K HN 0.428 nan 8.250 nan 0.000 0.434 33 T N 1.673 116.388 114.554 0.268 0.000 2.916 33 T HA 0.416 4.766 4.350 0.000 0.000 0.292 33 T C 0.131 175.108 174.700 0.461 0.000 1.055 33 T CA -0.823 61.539 62.100 0.437 0.000 1.009 33 T CB 0.987 70.028 68.868 0.290 0.000 1.118 33 T HN 0.595 nan 8.240 nan 0.000 0.497 34 W N 0.728 122.091 121.300 0.104 0.000 3.003 34 W HA 0.078 4.738 4.660 0.000 0.000 0.257 34 W C 1.599 178.196 176.519 0.129 0.000 1.308 34 W CA -0.270 57.126 57.345 0.084 0.000 1.529 34 W CB 0.333 29.779 29.460 -0.024 0.000 1.115 34 W HN 0.525 nan 8.180 nan 0.000 0.659 35 S N 2.399 118.333 115.700 0.390 0.000 4.053 35 S HA -0.029 4.441 4.470 0.000 0.000 0.184 35 S C 1.591 176.340 174.600 0.249 0.000 1.324 35 S CA -0.109 58.290 58.200 0.331 0.000 0.956 35 S CB -0.551 62.874 63.200 0.375 0.000 1.503 35 S HN 0.295 nan 8.310 nan 0.000 0.440 36 R N 1.583 122.213 120.500 0.216 0.000 2.307 36 R HA 0.133 4.473 4.340 0.000 0.000 0.199 36 R C 1.266 177.670 176.300 0.173 0.000 1.000 36 R CA 0.047 56.250 56.100 0.171 0.000 1.023 36 R CB -0.163 30.217 30.300 0.134 0.000 0.908 36 R HN 0.313 nan 8.270 nan 0.000 0.473 37 R N 1.597 122.213 120.500 0.193 0.000 2.235 37 R HA 0.022 4.362 4.340 0.000 0.000 0.213 37 R C 0.674 177.130 176.300 0.260 0.000 1.059 37 R CA 0.796 57.003 56.100 0.178 0.000 0.997 37 R CB -0.059 30.333 30.300 0.152 0.000 0.884 37 R HN 0.357 nan 8.270 nan 0.000 0.462 38 S N 0.436 116.305 115.700 0.281 0.000 2.565 38 S HA 0.209 4.679 4.470 0.000 0.000 0.274 38 S C 0.134 174.851 174.600 0.194 0.000 1.309 38 S CA -0.581 57.784 58.200 0.276 0.000 1.043 38 S CB 1.680 64.973 63.200 0.155 0.000 0.939 38 S HN -0.050 nan 8.310 nan 0.000 0.504 39 T N 3.322 117.983 114.554 0.179 0.000 2.869 39 T HA 0.318 4.668 4.350 0.000 0.000 0.295 39 T C 0.391 175.129 174.700 0.063 0.000 0.987 39 T CA -0.344 61.831 62.100 0.125 0.000 1.109 39 T CB 0.047 68.982 68.868 0.113 0.000 0.932 39 T HN 0.553 nan 8.240 nan 0.000 0.518 40 I N 3.780 124.381 120.570 0.052 0.000 2.441 40 I HA 0.264 4.434 4.170 0.000 0.000 0.287 40 I C 0.441 176.552 176.117 -0.009 0.000 1.049 40 I CA -0.499 60.802 61.300 0.002 0.000 1.381 40 I CB 0.764 38.742 38.000 -0.037 0.000 1.409 40 I HN 0.363 nan 8.210 nan 0.000 0.523 41 V N 4.131 124.033 119.914 -0.020 0.000 2.769 41 V HA 0.423 4.543 4.120 0.000 0.000 0.312 41 V C -2.175 173.908 176.094 -0.019 0.000 1.058 41 V CA -1.889 60.398 62.300 -0.020 0.000 0.952 41 V CB 1.217 33.025 31.823 -0.026 0.000 1.019 41 V HN 0.468 nan 8.190 nan 0.000 0.445 42 P HA -0.243 nan 4.420 nan 0.000 0.217 42 P C 1.542 178.839 177.300 -0.005 0.000 1.162 42 P CA 2.308 65.400 63.100 -0.013 0.000 0.901 42 P CB 0.036 31.730 31.700 -0.010 0.000 0.793 43 E N -0.403 119.798 120.200 0.002 0.000 2.253 43 E HA -0.238 4.112 4.350 0.000 0.000 0.202 43 E C 1.746 178.395 176.600 0.082 0.000 1.014 43 E CA 1.562 57.977 56.400 0.026 0.000 0.823 43 E CB -1.394 28.315 29.700 0.014 0.000 0.736 43 E HN 0.415 nan 8.360 nan 0.000 0.478 44 M N 0.987 120.619 119.600 0.052 0.000 2.288 44 M HA 0.010 4.490 4.480 0.000 0.000 0.266 44 M C 0.961 177.296 176.300 0.059 0.000 1.072 44 M CA 0.218 55.573 55.300 0.091 0.000 1.132 44 M CB -0.163 32.434 32.600 -0.005 0.000 1.386 44 M HN -0.193 nan 8.290 nan 0.000 0.432 45 V N 1.492 121.387 119.914 -0.030 0.000 3.103 45 V HA -0.094 4.026 4.120 0.000 0.000 0.292 45 V C 1.622 177.587 176.094 -0.216 0.000 1.269 45 V CA 1.539 63.777 62.300 -0.104 0.000 1.370 45 V CB -0.471 31.318 31.823 -0.058 0.000 0.945 45 V HN 0.834 nan 8.190 nan 0.000 0.521 46 G N 1.646 110.253 108.800 -0.321 0.000 2.412 46 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 46 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 46 G C 0.347 174.886 174.900 -0.601 0.000 1.038 46 G CA 0.556 45.401 45.100 -0.425 0.000 0.628 46 G HN 0.826 nan 8.290 nan 0.000 0.531 47 H N 0.582 119.438 119.070 -0.356 0.000 2.597 47 H HA 0.510 5.066 4.556 0.000 0.000 0.370 47 H C -0.067 175.051 175.328 -0.349 0.000 1.281 47 H CA 1.069 56.954 56.048 -0.272 0.000 1.422 47 H CB 0.784 30.449 29.762 -0.160 0.000 1.524 47 H HN 0.135 nan 8.280 nan 0.000 0.607 48 T N 2.829 117.371 114.554 -0.021 0.000 2.912 48 T HA 0.362 4.712 4.350 0.000 0.000 0.326 48 T C 0.488 175.189 174.700 0.002 0.000 1.080 48 T CA -0.489 61.592 62.100 -0.033 0.000 1.000 48 T CB -0.155 68.734 68.868 0.036 0.000 1.008 48 T HN 0.289 nan 8.240 nan 0.000 0.473 49 I N 3.066 123.630 120.570 -0.010 0.000 2.337 49 I HA 0.462 4.632 4.170 0.000 0.000 0.285 49 I C 0.799 176.943 176.117 0.045 0.000 1.041 49 I CA -0.908 60.397 61.300 0.009 0.000 1.199 49 I CB 0.938 38.936 38.000 -0.004 0.000 1.370 49 I HN 0.571 nan 8.210 nan 0.000 0.470 50 A N 6.813 129.672 122.820 0.065 0.000 2.488 50 A HA 0.492 4.812 4.320 0.000 0.000 0.249 50 A C 0.062 177.748 177.584 0.170 0.000 1.083 50 A CA -0.116 51.988 52.037 0.110 0.000 0.768 50 A CB 0.233 19.299 19.000 0.109 0.000 1.017 50 A HN 0.495 nan 8.150 nan 0.000 0.496 51 V N 2.333 122.319 119.914 0.120 0.000 2.834 51 V HA 0.255 4.375 4.120 0.000 0.000 0.313 51 V C -0.410 175.640 176.094 -0.073 0.000 1.060 51 V CA -0.576 61.766 62.300 0.069 0.000 0.989 51 V CB 1.456 33.320 31.823 0.069 0.000 1.041 51 V HN 0.756 nan 8.190 nan 0.000 0.459 52 Y N 2.017 122.070 120.300 -0.413 0.000 2.327 52 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 52 Y C 1.300 176.997 175.900 -0.340 0.000 1.035 52 Y CA -0.765 56.925 58.100 -0.683 0.000 1.165 52 Y CB 0.910 38.722 38.460 -1.080 0.000 1.181 52 Y HN 0.691 nan 8.280 nan 0.000 0.494 53 N N 2.993 121.310 118.700 -0.637 0.000 2.463 53 N HA 0.080 4.820 4.740 0.000 0.000 0.181 53 N C 0.940 176.131 175.510 -0.532 0.000 1.078 53 N CA 0.614 53.400 53.050 -0.440 0.000 0.902 53 N CB 0.275 38.558 38.487 -0.340 0.000 0.970 53 N HN 1.003 nan 8.380 nan 0.000 0.451 54 G N 1.107 109.257 108.800 -1.084 0.000 2.192 54 G HA2 -0.224 3.736 3.960 0.000 0.000 0.193 54 G HA3 -0.224 3.736 3.960 0.000 0.000 0.193 54 G C 0.692 175.100 174.900 -0.821 0.000 0.999 54 G CA 0.375 45.034 45.100 -0.735 0.000 0.659 54 G HN 0.344 nan 8.290 nan 0.000 0.503 55 K N -1.370 118.402 120.400 -1.047 0.000 2.770 55 K HA 0.238 4.558 4.320 0.000 0.000 0.195 55 K C 0.271 176.604 176.600 -0.445 0.000 1.515 55 K CA 0.162 56.135 56.287 -0.523 0.000 1.199 55 K CB 0.297 32.640 32.500 -0.262 0.000 1.681 55 K HN 0.221 nan 8.250 nan 0.000 0.586 56 Q N -0.166 119.305 119.800 -0.549 0.000 2.572 56 Q HA 0.294 4.634 4.340 0.000 0.000 0.284 56 Q C -0.977 174.874 176.000 -0.249 0.000 1.091 56 Q CA -0.469 55.194 55.803 -0.233 0.000 0.840 56 Q CB 1.290 29.950 28.738 -0.130 0.000 1.433 56 Q HN 0.226 nan 8.270 nan 0.000 0.471 57 H N 0.970 120.037 119.070 -0.005 0.000 2.645 57 H HA 0.300 4.856 4.556 0.000 0.000 0.257 57 H C -0.633 174.685 175.328 -0.017 0.000 1.269 57 H CA -0.245 55.794 56.048 -0.015 0.000 1.409 57 H CB 0.544 30.281 29.762 -0.041 0.000 1.434 57 H HN 0.278 nan 8.280 nan 0.000 0.505 58 V N 2.498 122.442 119.914 0.051 0.000 2.455 58 V HA 0.326 4.446 4.120 0.000 0.000 0.273 58 V C -2.342 173.799 176.094 0.079 0.000 1.045 58 V CA -1.963 60.368 62.300 0.051 0.000 0.976 58 V CB 1.061 32.896 31.823 0.021 0.000 0.993 58 V HN 0.379 nan 8.190 nan 0.000 0.475 59 P HA 0.244 nan 4.420 nan 0.000 0.271 59 P C -0.649 176.709 177.300 0.096 0.000 1.233 59 P CA 0.050 63.200 63.100 0.082 0.000 0.764 59 P CB 1.358 33.105 31.700 0.077 0.000 0.825 60 V N 5.473 125.440 119.914 0.090 0.000 2.444 60 V HA 0.201 4.321 4.120 0.000 0.000 0.294 60 V C -0.292 175.851 176.094 0.081 0.000 1.022 60 V CA -0.893 61.467 62.300 0.100 0.000 0.850 60 V CB 1.256 33.124 31.823 0.074 0.000 0.992 60 V HN 0.444 nan 8.190 nan 0.000 0.426 61 Y N 5.666 125.976 120.300 0.017 0.000 2.452 61 Y HA 0.525 5.075 4.550 0.000 0.000 0.348 61 Y C 0.043 175.924 175.900 -0.033 0.000 0.985 61 Y CA -0.479 57.624 58.100 0.004 0.000 1.214 61 Y CB 1.059 39.528 38.460 0.016 0.000 1.136 61 Y HN 0.670 nan 8.280 nan 0.000 0.523 62 I N 6.933 127.331 120.570 -0.287 0.000 2.416 62 I HA 0.257 4.427 4.170 0.000 0.000 0.288 62 I C -0.478 175.574 176.117 -0.109 0.000 1.051 62 I CA 0.458 61.636 61.300 -0.203 0.000 1.375 62 I CB 0.423 38.294 38.000 -0.216 0.000 1.407 62 I HN 0.649 nan 8.210 nan 0.000 0.516 63 T N 5.420 120.002 114.554 0.046 0.000 2.924 63 T HA 0.241 4.591 4.350 0.000 0.000 0.291 63 T C 0.801 175.539 174.700 0.062 0.000 1.045 63 T CA -0.320 61.852 62.100 0.120 0.000 1.015 63 T CB 1.721 70.704 68.868 0.193 0.000 1.103 63 T HN 0.619 nan 8.240 nan 0.000 0.496 64 E N 2.203 122.438 120.200 0.058 0.000 2.097 64 E HA -0.225 4.125 4.350 0.000 0.000 0.196 64 E C 1.993 178.626 176.600 0.054 0.000 1.000 64 E CA 1.930 58.353 56.400 0.039 0.000 0.804 64 E CB -0.136 29.584 29.700 0.033 0.000 0.740 64 E HN 0.643 nan 8.360 nan 0.000 0.454 65 N N 0.680 119.429 118.700 0.081 0.000 2.430 65 N HA -0.208 4.532 4.740 0.000 0.000 0.186 65 N C 1.016 176.627 175.510 0.169 0.000 1.032 65 N CA 1.414 54.526 53.050 0.104 0.000 0.893 65 N CB -0.541 38.011 38.487 0.109 0.000 0.957 65 N HN 0.468 nan 8.380 nan 0.000 0.442 66 M N -2.072 117.641 119.600 0.188 0.000 3.043 66 M HA 0.422 4.902 4.480 0.000 0.000 0.309 66 M C -0.360 176.045 176.300 0.175 0.000 1.202 66 M CA -0.550 54.966 55.300 0.360 0.000 0.869 66 M CB 1.087 33.908 32.600 0.369 0.000 1.327 66 M HN -0.297 nan 8.290 nan 0.000 0.524 67 V N 1.063 121.002 119.914 0.041 0.000 2.325 67 V HA 0.082 4.202 4.120 0.000 0.000 0.229 67 V C 2.486 178.549 176.094 -0.052 0.000 1.062 67 V CA 2.258 64.546 62.300 -0.020 0.000 1.039 67 V CB -1.009 30.798 31.823 -0.027 0.000 0.667 67 V HN 0.778 nan 8.190 nan 0.000 0.474 68 G N 0.289 109.014 108.800 -0.124 0.000 2.717 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 68 G C 0.781 175.650 174.900 -0.051 0.000 1.088 68 G CA 1.201 46.232 45.100 -0.114 0.000 0.734 68 G HN 0.590 nan 8.290 nan 0.000 0.616 69 H N 0.162 119.318 119.070 0.144 0.000 2.214 69 H HA 0.261 4.817 4.556 0.000 0.000 0.368 69 H C 0.200 175.650 175.328 0.204 0.000 2.080 69 H CA 0.432 56.617 56.048 0.228 0.000 1.389 69 H CB 0.154 30.202 29.762 0.476 0.000 1.590 69 H HN 0.173 nan 8.280 nan 0.000 0.516 70 K N 0.868 121.536 120.400 0.446 0.000 2.578 70 K HA 0.198 4.518 4.320 0.000 0.000 0.250 70 K C 1.217 178.022 176.600 0.340 0.000 0.955 70 K CA -0.372 56.089 56.287 0.290 0.000 0.825 70 K CB 2.110 34.742 32.500 0.219 0.000 1.151 70 K HN 0.294 nan 8.250 nan 0.000 0.432 71 L N 1.169 122.520 121.223 0.214 0.000 2.223 71 L HA -0.390 3.950 4.340 0.000 0.000 0.230 71 L C 2.196 179.255 176.870 0.314 0.000 1.110 71 L CA 2.140 57.098 54.840 0.197 0.000 0.834 71 L CB -0.962 41.163 42.059 0.110 0.000 0.915 71 L HN 1.022 nan 8.230 nan 0.000 0.450 72 G N -0.778 108.157 108.800 0.225 0.000 2.475 72 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 72 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 72 G C 1.324 176.304 174.900 0.132 0.000 1.125 72 G CA 0.929 46.121 45.100 0.153 0.000 0.755 72 G HN 0.547 nan 8.290 nan 0.000 0.565 73 E N -0.579 119.726 120.200 0.175 0.000 2.401 73 E HA -0.042 4.308 4.350 0.000 0.000 0.199 73 E C 1.002 177.395 176.600 -0.345 0.000 1.023 73 E CA 0.439 56.778 56.400 -0.102 0.000 0.859 73 E CB -0.103 29.466 29.700 -0.218 0.000 0.780 73 E HN 0.610 nan 8.360 nan 0.000 0.523 74 F N -0.601 119.343 119.950 -0.011 0.000 2.661 74 F HA 0.334 4.861 4.527 0.000 0.000 0.306 74 F C 0.508 176.305 175.800 -0.005 0.000 1.094 74 F CA -0.422 57.573 58.000 -0.008 0.000 1.254 74 F CB 0.851 39.861 39.000 0.016 0.000 1.040 74 F HN -0.196 nan 8.300 nan 0.000 0.562 75 A N 2.451 125.343 122.820 0.120 0.000 2.536 75 A HA 0.521 4.841 4.320 0.000 0.000 0.329 75 A C -2.445 175.133 177.584 -0.011 0.000 1.321 75 A CA -1.514 50.551 52.037 0.047 0.000 0.804 75 A CB -0.215 18.806 19.000 0.035 0.000 1.126 75 A HN -0.104 nan 8.150 nan 0.000 0.480 76 P HA 0.011 nan 4.420 nan 0.000 0.265 76 P C 0.422 177.688 177.300 -0.056 0.000 1.187 76 P CA 0.546 63.620 63.100 -0.044 0.000 0.766 76 P CB 1.230 32.908 31.700 -0.037 0.000 0.820 77 T N 1.925 116.446 114.554 -0.055 0.000 3.034 77 T HA 0.111 4.461 4.350 0.000 0.000 0.248 77 T C 0.898 175.564 174.700 -0.057 0.000 1.040 77 T CA 0.407 62.467 62.100 -0.068 0.000 1.107 77 T CB 0.154 68.987 68.868 -0.058 0.000 0.932 77 T HN 0.367 nan 8.240 nan 0.000 0.474 78 R N 0.967 121.447 120.500 -0.034 0.000 2.720 78 R HA 0.591 4.931 4.340 0.000 0.000 0.272 78 R C -0.899 175.406 176.300 0.008 0.000 0.991 78 R CA -0.455 55.638 56.100 -0.013 0.000 1.010 78 R CB 1.566 31.866 30.300 -0.000 0.000 1.141 78 R HN 0.051 nan 8.270 nan 0.000 0.494 79 T N 1.741 116.308 114.554 0.022 0.000 2.770 79 T HA 0.335 4.685 4.350 0.000 0.000 0.283 79 T C -1.411 173.341 174.700 0.087 0.000 0.988 79 T CA -0.486 61.633 62.100 0.031 0.000 0.957 79 T CB 0.548 69.413 68.868 -0.006 0.000 0.930 79 T HN 0.396 nan 8.240 nan 0.000 0.443 80 Y N 3.210 123.493 120.300 -0.029 0.000 2.605 80 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 80 Y C 0.299 176.186 175.900 -0.022 0.000 1.036 80 Y CA -1.247 56.838 58.100 -0.025 0.000 1.065 80 Y CB 1.284 39.729 38.460 -0.026 0.000 1.288 80 Y HN 0.886 nan 8.280 nan 0.000 0.481 81 R N 0.000 119.643 120.500 -1.428 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.569 56.100 -0.886 0.000 0.921 81 R CB 0.000 29.969 30.300 -0.552 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535