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 1n34_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 0.000 177.310 177.300 0.017 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 R N 0.500 121.010 120.500 0.017 0.000 2.960 3 R HA 0.937 5.277 4.340 0.000 0.000 0.249 3 R C -0.786 175.525 176.300 0.019 0.000 1.192 3 R CA -1.069 55.044 56.100 0.022 0.000 1.035 3 R CB 1.918 32.231 30.300 0.022 0.000 1.234 3 R HN 0.514 nan 8.270 nan 0.000 0.493 4 S N 0.034 115.749 115.700 0.025 0.000 2.579 4 S HA 0.413 4.883 4.470 0.000 0.000 0.290 4 S C -0.945 173.675 174.600 0.033 0.000 1.123 4 S CA -0.537 57.677 58.200 0.023 0.000 0.894 4 S CB 0.903 64.113 63.200 0.016 0.000 1.095 4 S HN 0.653 nan 8.310 nan 0.000 0.450 5 L N 3.010 124.253 121.223 0.034 0.000 3.160 5 L HA 0.394 4.734 4.340 0.000 0.000 0.335 5 L C 0.247 177.142 176.870 0.041 0.000 1.008 5 L CA -0.364 54.506 54.840 0.050 0.000 1.459 5 L CB -0.106 41.993 42.059 0.067 0.000 2.451 5 L HN 0.850 nan 8.230 nan 0.000 0.588 6 K N 0.720 121.138 120.400 0.029 0.000 3.581 6 K HA -0.158 4.162 4.320 0.000 0.000 0.721 6 K C -0.676 175.939 176.600 0.025 0.000 1.929 6 K CA 0.910 57.211 56.287 0.023 0.000 1.182 6 K CB -0.784 31.729 32.500 0.021 0.000 2.118 6 K HN 0.182 nan 8.250 nan 0.000 0.337 7 K N 1.108 121.522 120.400 0.023 0.000 2.184 7 K HA 0.484 4.804 4.320 0.000 0.000 0.259 7 K C 0.074 176.692 176.600 0.029 0.000 1.119 7 K CA 0.185 56.485 56.287 0.022 0.000 0.991 7 K CB 0.885 33.395 32.500 0.016 0.000 1.522 7 K HN 0.834 nan 8.250 nan 0.000 0.405 8 G N 1.757 110.578 108.800 0.034 0.000 2.445 8 G HA2 -0.115 3.845 3.960 0.000 0.000 0.233 8 G HA3 -0.115 3.845 3.960 0.000 0.000 0.233 8 G C -0.301 174.639 174.900 0.067 0.000 1.308 8 G CA -0.969 44.157 45.100 0.043 0.000 1.179 8 G HN 0.354 nan 8.290 nan 0.000 0.637 9 V N 1.096 121.043 119.914 0.054 0.000 2.992 9 V HA 0.178 4.298 4.120 0.000 0.000 0.294 9 V C 0.932 177.095 176.094 0.114 0.000 1.254 9 V CA 0.834 63.178 62.300 0.072 0.000 1.359 9 V CB 0.438 32.277 31.823 0.028 0.000 0.914 9 V HN 0.733 nan 8.190 nan 0.000 0.519 10 F N 4.829 124.782 119.950 0.004 0.000 2.458 10 F HA 0.749 5.276 4.527 0.000 0.000 0.330 10 F C -0.281 175.523 175.800 0.005 0.000 1.082 10 F CA -0.566 57.437 58.000 0.005 0.000 0.995 10 F CB 1.603 40.612 39.000 0.014 0.000 1.170 10 F HN 0.223 nan 8.300 nan 0.000 0.478 11 V N 4.537 123.676 119.914 -1.291 0.000 2.851 11 V HA 0.103 4.223 4.120 0.000 0.000 0.290 11 V C -1.225 174.192 176.094 -1.128 0.000 1.330 11 V CA -1.295 60.467 62.300 -0.898 0.000 0.944 11 V CB 1.706 33.289 31.823 -0.400 0.000 1.090 11 V HN 0.660 nan 8.190 nan 0.000 0.436 12 D N 4.122 124.065 120.400 -0.763 0.000 2.426 12 D HA 0.018 4.658 4.640 0.000 0.000 0.261 12 D C 0.500 176.567 176.300 -0.388 0.000 1.245 12 D CA 0.285 54.066 54.000 -0.365 0.000 0.917 12 D CB 1.003 41.820 40.800 0.029 0.000 1.123 12 D HN 0.779 nan 8.370 nan 0.000 0.508 13 D N 3.018 123.063 120.400 -0.592 0.000 2.841 13 D HA -0.107 4.533 4.640 0.000 0.000 0.244 13 D C 0.263 176.045 176.300 -0.862 0.000 1.228 13 D CA 0.090 53.707 54.000 -0.638 0.000 0.872 13 D CB -0.125 40.366 40.800 -0.515 0.000 1.082 13 D HN 0.488 nan 8.370 nan 0.000 0.457 14 H N -0.037 119.013 119.070 -0.033 0.000 3.297 14 H HA 0.127 4.683 4.556 0.000 0.000 0.254 14 H C 0.734 176.057 175.328 -0.008 0.000 1.192 14 H CA -0.126 55.917 56.048 -0.008 0.000 1.058 14 H CB 0.579 30.349 29.762 0.014 0.000 1.777 14 H HN 0.155 nan 8.280 nan 0.000 0.696 15 L N -2.820 118.410 121.223 0.011 0.000 3.128 15 L HA 0.240 4.580 4.340 0.000 0.000 0.277 15 L C 1.520 178.356 176.870 -0.056 0.000 1.171 15 L CA 0.131 54.971 54.840 0.000 0.000 1.008 15 L CB -0.388 41.676 42.059 0.008 0.000 1.442 15 L HN -0.049 nan 8.230 nan 0.000 0.584 16 L N 0.747 121.918 121.223 -0.088 0.000 2.044 16 L HA 0.097 4.437 4.340 0.000 0.000 0.205 16 L C 2.480 179.307 176.870 -0.072 0.000 1.075 16 L CA 1.760 56.538 54.840 -0.104 0.000 0.747 16 L CB -0.526 41.455 42.059 -0.130 0.000 0.903 16 L HN 0.249 nan 8.230 nan 0.000 0.435 17 E N 0.014 120.186 120.200 -0.048 0.000 2.204 17 E HA -0.267 4.083 4.350 0.000 0.000 0.195 17 E C 1.745 178.337 176.600 -0.014 0.000 0.990 17 E CA 0.925 57.312 56.400 -0.022 0.000 0.821 17 E CB -0.344 29.355 29.700 -0.001 0.000 0.750 17 E HN 0.485 nan 8.360 nan 0.000 0.477 18 K N 0.870 121.259 120.400 -0.017 0.000 2.504 18 K HA 0.080 4.400 4.320 0.000 0.000 0.199 18 K C 1.149 177.725 176.600 -0.040 0.000 1.028 18 K CA 0.064 56.344 56.287 -0.010 0.000 1.164 18 K CB 0.422 32.924 32.500 0.003 0.000 0.877 18 K HN -0.036 nan 8.250 nan 0.000 0.508 19 V N -0.133 119.739 119.914 -0.069 0.000 3.359 19 V HA -0.021 4.099 4.120 0.000 0.000 0.204 19 V C 0.990 177.053 176.094 -0.052 0.000 1.410 19 V CA 0.168 62.376 62.300 -0.154 0.000 1.303 19 V CB 0.103 31.740 31.823 -0.311 0.000 1.198 19 V HN 0.348 nan 8.190 nan 0.000 0.531 20 L N 0.045 121.243 121.223 -0.041 0.000 2.633 20 L HA 0.164 4.504 4.340 0.000 0.000 0.235 20 L C 1.556 178.442 176.870 0.026 0.000 1.163 20 L CA 1.975 56.816 54.840 0.002 0.000 0.859 20 L CB -0.892 41.157 42.059 -0.018 0.000 0.973 20 L HN 0.440 nan 8.230 nan 0.000 0.451 21 E N -0.088 120.129 120.200 0.028 0.000 2.206 21 E HA 0.094 4.444 4.350 0.000 0.000 0.195 21 E C 2.142 178.775 176.600 0.054 0.000 0.935 21 E CA 0.504 56.923 56.400 0.031 0.000 0.875 21 E CB -0.139 29.572 29.700 0.019 0.000 0.841 21 E HN 0.486 nan 8.360 nan 0.000 0.477 22 L N 2.406 123.685 121.223 0.094 0.000 2.013 22 L HA -0.209 4.131 4.340 0.000 0.000 0.212 22 L C 2.029 178.957 176.870 0.096 0.000 1.073 22 L CA 1.241 56.158 54.840 0.129 0.000 0.753 22 L CB -0.671 41.543 42.059 0.258 0.000 0.890 22 L HN 0.279 nan 8.230 nan 0.000 0.432 23 N N 0.299 119.088 118.700 0.148 0.000 2.322 23 N HA 0.007 4.747 4.740 0.000 0.000 0.194 23 N C 1.168 176.695 175.510 0.028 0.000 1.126 23 N CA 0.779 53.847 53.050 0.029 0.000 0.845 23 N CB 0.291 38.811 38.487 0.056 0.000 0.976 23 N HN 0.205 nan 8.380 nan 0.000 0.475 24 A N 0.692 123.534 122.820 0.037 0.000 2.251 24 A HA 0.075 4.395 4.320 0.000 0.000 0.209 24 A C 0.460 178.049 177.584 0.008 0.000 1.187 24 A CA 0.239 52.288 52.037 0.021 0.000 0.823 24 A CB -0.061 18.952 19.000 0.021 0.000 0.846 24 A HN 0.362 nan 8.150 nan 0.000 0.486 25 K N -2.367 118.034 120.400 0.002 0.000 3.360 25 K HA 0.495 4.815 4.320 0.000 0.000 0.179 25 K C 0.358 176.948 176.600 -0.017 0.000 1.034 25 K CA 0.125 56.409 56.287 -0.006 0.000 0.938 25 K CB -0.715 31.785 32.500 -0.002 0.000 0.696 25 K HN 0.998 nan 8.250 nan 0.000 0.437 26 G N -0.105 108.678 108.800 -0.028 0.000 2.713 26 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 26 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 26 G C -0.930 173.920 174.900 -0.083 0.000 1.265 26 G CA 0.061 45.133 45.100 -0.047 0.000 1.204 26 G HN 0.188 nan 8.290 nan 0.000 0.545 27 E N -0.593 119.549 120.200 -0.097 0.000 2.212 27 E HA 0.656 5.006 4.350 0.000 0.000 0.139 27 E C -0.027 176.513 176.600 -0.101 0.000 1.180 27 E CA -0.226 56.074 56.400 -0.167 0.000 0.838 27 E CB 1.201 30.771 29.700 -0.217 0.000 2.142 27 E HN 0.659 nan 8.360 nan 0.000 0.492 28 K N -0.539 119.793 120.400 -0.113 0.000 2.303 28 K HA 0.443 4.763 4.320 0.000 0.000 0.258 28 K C -0.330 176.227 176.600 -0.072 0.000 0.846 28 K CA -0.261 55.994 56.287 -0.053 0.000 0.686 28 K CB 0.862 33.367 32.500 0.008 0.000 1.425 28 K HN 0.101 nan 8.250 nan 0.000 0.345 29 R N -0.064 120.407 120.500 -0.048 0.000 2.517 29 R HA 0.522 4.862 4.340 0.000 0.000 0.265 29 R C -0.833 175.437 176.300 -0.050 0.000 0.921 29 R CA -0.177 55.886 56.100 -0.061 0.000 1.054 29 R CB 0.752 31.024 30.300 -0.047 0.000 1.340 29 R HN 0.421 nan 8.270 nan 0.000 0.551 30 L N -0.132 121.077 121.223 -0.023 0.000 3.870 30 L HA 0.252 4.592 4.340 0.000 0.000 0.232 30 L C -1.869 174.999 176.870 -0.003 0.000 1.017 30 L CA -0.656 54.175 54.840 -0.015 0.000 1.032 30 L CB 0.944 42.986 42.059 -0.029 0.000 1.585 30 L HN -0.170 nan 8.230 nan 0.000 0.417 31 I N 2.947 123.516 120.570 -0.002 0.000 2.607 31 I HA 0.468 4.638 4.170 0.000 0.000 0.305 31 I C -0.550 175.547 176.117 -0.033 0.000 0.995 31 I CA -0.674 60.624 61.300 -0.003 0.000 1.148 31 I CB 1.908 39.908 38.000 -0.000 0.000 1.323 31 I HN 0.538 nan 8.210 nan 0.000 0.461 32 K N 3.138 123.531 120.400 -0.012 0.000 2.572 32 K HA 0.556 4.877 4.320 0.000 0.000 0.244 32 K C -1.015 175.657 176.600 0.120 0.000 0.965 32 K CA -0.352 55.919 56.287 -0.027 0.000 0.943 32 K CB 1.493 33.991 32.500 -0.003 0.000 1.154 32 K HN 0.450 nan 8.250 nan 0.000 0.447 33 T N 1.453 116.085 114.554 0.129 0.000 3.237 33 T HA 0.163 4.513 4.350 0.000 0.000 0.319 33 T C -0.757 174.156 174.700 0.354 0.000 1.037 33 T CA -0.691 61.590 62.100 0.302 0.000 1.048 33 T CB 0.498 69.470 68.868 0.173 0.000 1.081 33 T HN 0.529 nan 8.240 nan 0.000 0.455 34 W N 3.228 124.574 121.300 0.076 0.000 1.524 34 W HA 0.268 4.928 4.660 0.000 0.000 0.483 34 W C 0.713 177.305 176.519 0.121 0.000 0.608 34 W CA -0.253 57.161 57.345 0.115 0.000 2.568 34 W CB -0.075 29.376 29.460 -0.014 0.000 0.900 34 W HN 0.408 nan 8.180 nan 0.000 0.375 35 S N 0.360 116.227 115.700 0.278 0.000 2.733 35 S HA 0.334 4.804 4.470 0.000 0.000 0.294 35 S C 0.684 175.387 174.600 0.171 0.000 1.149 35 S CA -0.748 57.583 58.200 0.218 0.000 1.034 35 S CB 0.814 64.129 63.200 0.191 0.000 1.015 35 S HN 0.493 nan 8.310 nan 0.000 0.486 36 R N 3.298 123.903 120.500 0.176 0.000 2.373 36 R HA 0.347 4.687 4.340 0.000 0.000 0.221 36 R C 1.303 177.705 176.300 0.170 0.000 0.893 36 R CA -0.206 55.990 56.100 0.160 0.000 1.049 36 R CB -0.061 30.329 30.300 0.150 0.000 1.119 36 R HN 0.379 nan 8.270 nan 0.000 0.535 37 R N 1.655 122.273 120.500 0.197 0.000 2.285 37 R HA 0.014 4.354 4.340 0.000 0.000 0.213 37 R C 0.274 176.758 176.300 0.306 0.000 1.068 37 R CA 0.962 57.216 56.100 0.257 0.000 1.004 37 R CB -0.032 30.453 30.300 0.309 0.000 0.873 37 R HN 0.280 nan 8.270 nan 0.000 0.467 38 S N 0.318 116.118 115.700 0.166 0.000 2.525 38 S HA 0.215 4.685 4.470 0.000 0.000 0.278 38 S C 0.193 174.814 174.600 0.036 0.000 1.234 38 S CA -0.884 57.322 58.200 0.011 0.000 1.058 38 S CB 1.809 64.967 63.200 -0.070 0.000 0.983 38 S HN -0.068 nan 8.310 nan 0.000 0.495 39 T N 3.771 118.323 114.554 -0.004 0.000 2.903 39 T HA 0.202 4.552 4.350 0.000 0.000 0.314 39 T C 0.371 175.078 174.700 0.011 0.000 1.078 39 T CA -0.178 61.940 62.100 0.030 0.000 1.114 39 T CB 0.021 68.892 68.868 0.005 0.000 0.987 39 T HN 0.537 nan 8.240 nan 0.000 0.548 40 I N 3.176 123.771 120.570 0.042 0.000 2.365 40 I HA 0.349 4.519 4.170 0.000 0.000 0.291 40 I C 0.428 176.541 176.117 -0.006 0.000 1.004 40 I CA -0.436 60.873 61.300 0.014 0.000 1.311 40 I CB 0.953 38.975 38.000 0.036 0.000 1.401 40 I HN 0.407 nan 8.210 nan 0.000 0.491 41 V N 5.179 125.078 119.914 -0.025 0.000 2.960 41 V HA 0.568 4.688 4.120 0.000 0.000 0.315 41 V C -2.211 173.880 176.094 -0.006 0.000 1.087 41 V CA -1.929 60.357 62.300 -0.023 0.000 0.982 41 V CB 1.312 33.111 31.823 -0.040 0.000 1.039 41 V HN 0.411 nan 8.190 nan 0.000 0.437 42 P HA -0.298 nan 4.420 nan 0.000 0.211 42 P C 1.655 178.982 177.300 0.045 0.000 0.906 42 P CA 2.363 65.474 63.100 0.017 0.000 1.017 42 P CB -0.093 31.613 31.700 0.010 0.000 0.717 43 E N 0.327 120.559 120.200 0.052 0.000 2.370 43 E HA -0.243 4.107 4.350 0.000 0.000 0.205 43 E C 1.450 178.180 176.600 0.217 0.000 1.037 43 E CA 1.616 58.077 56.400 0.101 0.000 0.845 43 E CB -1.448 28.310 29.700 0.096 0.000 0.753 43 E HN 0.392 nan 8.360 nan 0.000 0.507 44 M N 1.247 120.939 119.600 0.153 0.000 2.763 44 M HA -0.003 4.477 4.480 0.000 0.000 0.244 44 M C 0.202 176.659 176.300 0.261 0.000 1.065 44 M CA 0.118 55.536 55.300 0.198 0.000 1.070 44 M CB -0.250 32.350 32.600 0.000 0.000 1.494 44 M HN -0.165 nan 8.290 nan 0.000 0.546 45 V N 0.874 120.908 119.914 0.200 0.000 2.673 45 V HA 0.149 4.269 4.120 0.000 0.000 0.303 45 V C 1.579 177.760 176.094 0.145 0.000 1.046 45 V CA 0.826 63.226 62.300 0.167 0.000 1.126 45 V CB 0.208 32.098 31.823 0.112 0.000 0.934 45 V HN 0.811 nan 8.190 nan 0.000 0.487 46 G N 2.139 111.097 108.800 0.263 0.000 2.413 46 G HA2 -0.369 3.591 3.960 0.000 0.000 0.259 46 G HA3 -0.369 3.591 3.960 0.000 0.000 0.259 46 G C 1.054 175.832 174.900 -0.203 0.000 1.003 46 G CA 0.892 45.929 45.100 -0.105 0.000 0.629 46 G HN 0.856 nan 8.290 nan 0.000 0.548 47 H N 0.797 119.828 119.070 -0.065 0.000 2.325 47 H HA -0.109 4.447 4.556 0.000 0.000 0.293 47 H C 1.425 176.696 175.328 -0.094 0.000 1.106 47 H CA 2.161 58.167 56.048 -0.070 0.000 1.247 47 H CB -0.503 29.239 29.762 -0.033 0.000 1.359 47 H HN 0.622 nan 8.280 nan 0.000 0.488 48 T N 0.343 114.933 114.554 0.061 0.000 1.884 48 T HA -0.167 4.183 4.350 0.000 0.000 0.603 48 T C 0.003 174.713 174.700 0.017 0.000 0.914 48 T CA 0.535 62.640 62.100 0.008 0.000 3.205 48 T CB -1.200 67.615 68.868 -0.088 0.000 1.886 48 T HN 0.339 nan 8.240 nan 0.000 0.439 49 I N 1.524 122.100 120.570 0.010 0.000 3.062 49 I HA 0.732 4.902 4.170 0.000 0.000 0.316 49 I C 0.226 176.334 176.117 -0.015 0.000 1.041 49 I CA -0.974 60.321 61.300 -0.009 0.000 1.069 49 I CB 1.454 39.442 38.000 -0.020 0.000 1.300 49 I HN 0.699 nan 8.210 nan 0.000 0.518 50 A N 5.421 128.220 122.820 -0.035 0.000 2.360 50 A HA 0.614 4.934 4.320 0.000 0.000 0.309 50 A C -1.071 176.514 177.584 0.001 0.000 1.311 50 A CA -0.430 51.576 52.037 -0.052 0.000 0.805 50 A CB 0.506 19.370 19.000 -0.227 0.000 1.144 50 A HN 0.372 nan 8.150 nan 0.000 0.486 51 V N 2.339 122.309 119.914 0.093 0.000 2.612 51 V HA 0.309 4.429 4.120 0.000 0.000 0.301 51 V C 0.180 176.331 176.094 0.095 0.000 1.046 51 V CA -0.755 61.608 62.300 0.106 0.000 0.946 51 V CB 1.142 33.023 31.823 0.097 0.000 1.003 51 V HN 0.766 nan 8.190 nan 0.000 0.459 52 Y N 2.236 122.381 120.300 -0.258 0.000 2.258 52 Y HA 0.131 4.681 4.550 0.000 0.000 0.345 52 Y C 1.265 176.940 175.900 -0.375 0.000 1.303 52 Y CA 0.142 57.812 58.100 -0.717 0.000 1.537 52 Y CB 0.604 38.656 38.460 -0.680 0.000 1.383 52 Y HN 0.805 nan 8.280 nan 0.000 0.606 53 N N -1.112 116.994 118.700 -0.990 0.000 2.594 53 N HA 0.184 4.924 4.740 0.000 0.000 0.237 53 N C 0.598 175.638 175.510 -0.785 0.000 1.057 53 N CA 0.689 53.338 53.050 -0.667 0.000 0.883 53 N CB 0.719 38.900 38.487 -0.511 0.000 1.538 53 N HN 0.845 nan 8.380 nan 0.000 0.451 54 G N 0.885 108.771 108.800 -1.523 0.000 3.254 54 G HA2 -0.093 3.867 3.960 0.000 0.000 0.219 54 G HA3 -0.093 3.867 3.960 0.000 0.000 0.219 54 G C 0.454 175.044 174.900 -0.516 0.000 0.964 54 G CA 0.364 44.986 45.100 -0.798 0.000 0.823 54 G HN 0.361 nan 8.290 nan 0.000 0.579 55 K N -0.673 119.326 120.400 -0.669 0.000 3.001 55 K HA 0.252 4.572 4.320 0.000 0.000 0.241 55 K C 0.557 177.168 176.600 0.018 0.000 2.102 55 K CA 0.166 56.415 56.287 -0.063 0.000 1.314 55 K CB -0.281 32.190 32.500 -0.048 0.000 2.395 55 K HN 0.181 nan 8.250 nan 0.000 0.470 56 Q N 0.330 120.053 119.800 -0.128 0.000 2.407 56 Q HA 0.089 4.429 4.340 0.000 0.000 0.214 56 Q C -1.041 174.878 176.000 -0.135 0.000 1.043 56 Q CA -0.214 55.566 55.803 -0.039 0.000 0.983 56 Q CB 0.620 29.331 28.738 -0.045 0.000 1.211 56 Q HN 0.361 nan 8.270 nan 0.000 0.564 57 H N -0.254 118.818 119.070 0.003 0.000 2.679 57 H HA 0.477 5.033 4.556 0.000 0.000 0.360 57 H C -1.322 173.981 175.328 -0.042 0.000 1.105 57 H CA -0.448 55.575 56.048 -0.041 0.000 1.196 57 H CB 1.655 31.368 29.762 -0.082 0.000 1.636 57 H HN 0.480 nan 8.280 nan 0.000 0.531 58 V N 1.545 121.525 119.914 0.109 0.000 2.962 58 V HA 0.541 4.661 4.120 0.000 0.000 0.313 58 V C -2.454 173.673 176.094 0.055 0.000 1.099 58 V CA -2.164 60.173 62.300 0.061 0.000 0.971 58 V CB 2.067 33.909 31.823 0.031 0.000 1.028 58 V HN 0.564 nan 8.190 nan 0.000 0.430 59 P HA 0.307 nan 4.420 nan 0.000 0.271 59 P C -0.679 176.639 177.300 0.029 0.000 1.233 59 P CA -0.047 63.071 63.100 0.029 0.000 0.789 59 P CB 1.329 33.048 31.700 0.032 0.000 0.951 60 V N 1.509 121.435 119.914 0.021 0.000 3.020 60 V HA 0.060 4.180 4.120 0.000 0.000 0.275 60 V C -0.180 175.944 176.094 0.050 0.000 0.868 60 V CA -0.472 61.819 62.300 -0.015 0.000 1.087 60 V CB -0.045 31.727 31.823 -0.086 0.000 0.954 60 V HN 0.577 nan 8.190 nan 0.000 0.495 61 Y N 3.557 123.817 120.300 -0.066 0.000 2.758 61 Y HA 0.275 4.825 4.550 0.000 0.000 0.351 61 Y C 0.748 176.605 175.900 -0.072 0.000 1.214 61 Y CA -0.525 57.547 58.100 -0.048 0.000 1.983 61 Y CB 0.176 38.618 38.460 -0.030 0.000 2.062 61 Y HN 0.614 nan 8.280 nan 0.000 0.416 62 I N 3.041 123.691 120.570 0.132 0.000 3.045 62 I HA -0.035 4.135 4.170 0.000 0.000 0.288 62 I C 0.036 176.167 176.117 0.024 0.000 1.238 62 I CA 1.078 62.358 61.300 -0.032 0.000 1.396 62 I CB 0.849 38.795 38.000 -0.091 0.000 1.355 62 I HN 0.425 nan 8.210 nan 0.000 0.601 63 T N 4.469 118.999 114.554 -0.040 0.000 2.778 63 T HA 0.213 4.563 4.350 0.000 0.000 0.293 63 T C 0.440 175.143 174.700 0.004 0.000 1.144 63 T CA -0.331 61.758 62.100 -0.018 0.000 1.010 63 T CB 1.407 70.228 68.868 -0.079 0.000 1.325 63 T HN 0.599 nan 8.240 nan 0.000 0.515 64 E N 1.938 122.144 120.200 0.010 0.000 2.058 64 E HA -0.186 4.164 4.350 0.000 0.000 0.194 64 E C 1.963 178.575 176.600 0.020 0.000 0.997 64 E CA 2.176 58.583 56.400 0.012 0.000 0.801 64 E CB -0.313 29.392 29.700 0.009 0.000 0.746 64 E HN 0.610 nan 8.360 nan 0.000 0.450 65 N N 0.463 119.180 118.700 0.029 0.000 2.258 65 N HA -0.229 4.511 4.740 0.000 0.000 0.187 65 N C 0.803 176.399 175.510 0.142 0.000 1.012 65 N CA 1.295 54.382 53.050 0.062 0.000 0.870 65 N CB -0.478 38.043 38.487 0.057 0.000 0.977 65 N HN 0.336 nan 8.380 nan 0.000 0.434 66 M N 0.825 120.507 119.600 0.138 0.000 3.242 66 M HA 0.215 4.695 4.480 0.000 0.000 0.250 66 M C 0.422 176.824 176.300 0.169 0.000 1.239 66 M CA -0.339 55.118 55.300 0.261 0.000 1.205 66 M CB 1.037 33.682 32.600 0.074 0.000 1.189 66 M HN -0.113 nan 8.290 nan 0.000 0.531 67 V N -0.656 119.298 119.914 0.066 0.000 2.870 67 V HA 0.146 4.266 4.120 0.000 0.000 0.232 67 V C 2.257 178.300 176.094 -0.086 0.000 1.161 67 V CA 1.377 63.674 62.300 -0.004 0.000 1.204 67 V CB -0.458 31.351 31.823 -0.023 0.000 1.003 67 V HN 0.639 nan 8.190 nan 0.000 0.499 68 G N 0.863 109.512 108.800 -0.252 0.000 2.581 68 G HA2 -0.196 3.764 3.960 0.000 0.000 0.223 68 G HA3 -0.196 3.764 3.960 0.000 0.000 0.223 68 G C 0.649 175.400 174.900 -0.249 0.000 1.094 68 G CA 0.822 45.753 45.100 -0.282 0.000 0.736 68 G HN 0.564 nan 8.290 nan 0.000 0.588 69 H N 0.360 119.502 119.070 0.120 0.000 2.551 69 H HA 0.340 4.896 4.556 0.000 0.000 0.358 69 H C 0.267 175.717 175.328 0.203 0.000 1.151 69 H CA -0.289 55.855 56.048 0.159 0.000 1.374 69 H CB 0.886 30.795 29.762 0.246 0.000 1.473 69 H HN 0.040 nan 8.280 nan 0.000 0.574 70 K N 1.815 122.397 120.400 0.304 0.000 2.098 70 K HA 0.150 4.470 4.320 0.000 0.000 0.257 70 K C 1.599 178.414 176.600 0.358 0.000 0.999 70 K CA -0.727 55.709 56.287 0.248 0.000 0.924 70 K CB 1.353 33.958 32.500 0.175 0.000 1.028 70 K HN 0.471 nan 8.250 nan 0.000 0.466 71 L N 1.107 122.485 121.223 0.258 0.000 2.013 71 L HA -0.220 4.120 4.340 0.000 0.000 0.212 71 L C 2.109 179.193 176.870 0.357 0.000 1.073 71 L CA 2.035 57.032 54.840 0.262 0.000 0.753 71 L CB -0.601 41.545 42.059 0.144 0.000 0.890 71 L HN 0.965 nan 8.230 nan 0.000 0.432 72 G N -1.501 107.439 108.800 0.234 0.000 2.509 72 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 72 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 72 G C 1.260 176.211 174.900 0.086 0.000 1.124 72 G CA 0.112 45.309 45.100 0.161 0.000 0.776 72 G HN 0.401 nan 8.290 nan 0.000 0.547 73 E N -0.547 119.666 120.200 0.022 0.000 2.527 73 E HA 0.006 4.356 4.350 0.000 0.000 0.204 73 E C 0.208 176.279 176.600 -0.883 0.000 1.132 73 E CA 0.170 56.325 56.400 -0.409 0.000 0.905 73 E CB -0.092 29.292 29.700 -0.526 0.000 0.875 73 E HN 0.605 nan 8.360 nan 0.000 0.548 74 F N -1.627 118.323 119.950 -0.001 0.000 2.899 74 F HA 0.309 4.836 4.527 0.000 0.000 0.337 74 F C 0.385 176.174 175.800 -0.017 0.000 1.129 74 F CA -0.549 57.445 58.000 -0.010 0.000 1.128 74 F CB 0.602 39.604 39.000 0.004 0.000 1.154 74 F HN -0.113 nan 8.300 nan 0.000 0.531 75 A N 3.128 125.999 122.820 0.084 0.000 2.798 75 A HA 0.459 4.779 4.320 0.000 0.000 0.316 75 A C -2.184 175.384 177.584 -0.027 0.000 1.506 75 A CA -1.301 50.749 52.037 0.022 0.000 1.162 75 A CB -0.806 18.198 19.000 0.006 0.000 1.138 75 A HN -0.025 nan 8.150 nan 0.000 0.532 76 P HA 0.062 nan 4.420 nan 0.000 0.263 76 P C 0.661 177.928 177.300 -0.054 0.000 1.247 76 P CA 0.384 63.463 63.100 -0.035 0.000 0.876 76 P CB 0.801 32.490 31.700 -0.018 0.000 0.928 77 T N 3.201 117.722 114.554 -0.055 0.000 2.671 77 T HA -0.040 4.310 4.350 0.000 0.000 0.250 77 T C 1.252 175.925 174.700 -0.045 0.000 1.068 77 T CA 0.763 62.825 62.100 -0.065 0.000 1.177 77 T CB -0.169 68.666 68.868 -0.054 0.000 0.876 77 T HN 0.381 nan 8.240 nan 0.000 0.405 78 R N 1.184 121.669 120.500 -0.025 0.000 3.255 78 R HA 0.268 4.608 4.340 0.000 0.000 0.268 78 R C -0.149 176.156 176.300 0.008 0.000 1.121 78 R CA 0.572 56.669 56.100 -0.004 0.000 1.133 78 R CB -0.093 30.213 30.300 0.009 0.000 1.038 78 R HN 0.215 nan 8.270 nan 0.000 0.523 79 T N 0.112 114.688 114.554 0.037 0.000 3.505 79 T HA 0.097 4.447 4.350 0.000 0.000 0.308 79 T C -1.565 173.185 174.700 0.083 0.000 0.767 79 T CA -0.529 61.597 62.100 0.042 0.000 1.194 79 T CB -0.122 68.750 68.868 0.007 0.000 0.997 79 T HN 0.370 nan 8.240 nan 0.000 0.504 80 Y N 3.351 123.638 120.300 -0.021 0.000 2.299 80 Y HA 0.623 5.173 4.550 0.000 0.000 0.335 80 Y C 1.022 176.913 175.900 -0.015 0.000 1.287 80 Y CA -0.360 57.729 58.100 -0.018 0.000 1.424 80 Y CB 0.586 39.034 38.460 -0.019 0.000 1.326 80 Y HN 0.789 nan 8.280 nan 0.000 0.567 81 R N 0.000 119.885 120.500 -1.024 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.664 56.100 -0.726 0.000 0.921 81 R CB 0.000 29.918 30.300 -0.637 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535