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 1h64_1_S DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.596 176.600 -0.007 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 4 R N 1.824 122.319 120.500 -0.008 0.000 2.694 4 R HA 0.097 4.437 4.340 0.000 0.000 0.268 4 R C -1.631 174.657 176.300 -0.020 0.000 1.061 4 R CA -1.262 54.831 56.100 -0.012 0.000 1.133 4 R CB 0.126 30.419 30.300 -0.012 0.000 1.020 4 R HN 0.157 nan 8.270 nan 0.000 0.475 5 P HA -0.215 nan 4.420 nan 0.000 0.216 5 P C 1.027 178.288 177.300 -0.066 0.000 1.157 5 P CA 1.466 64.544 63.100 -0.037 0.000 0.880 5 P CB 0.109 31.793 31.700 -0.028 0.000 0.791 6 L N -1.128 120.057 121.223 -0.063 0.000 2.201 6 L HA -0.140 4.200 4.340 0.000 0.000 0.212 6 L C 1.855 178.681 176.870 -0.073 0.000 1.105 6 L CA 1.236 56.017 54.840 -0.099 0.000 0.775 6 L CB -0.747 41.289 42.059 -0.039 0.000 0.913 6 L HN 0.010 nan 8.230 nan 0.000 0.440 7 D N -0.326 120.058 120.400 -0.026 0.000 2.097 7 D HA -0.137 4.503 4.640 0.000 0.000 0.197 7 D C 2.319 178.628 176.300 0.015 0.000 0.984 7 D CA 1.075 55.087 54.000 0.019 0.000 0.826 7 D CB -0.118 40.689 40.800 0.012 0.000 0.973 7 D HN 0.092 nan 8.370 nan 0.000 0.460 8 V N 1.807 121.705 119.914 -0.027 0.000 2.343 8 V HA -0.213 3.907 4.120 0.000 0.000 0.247 8 V C 2.464 178.509 176.094 -0.081 0.000 1.051 8 V CA 0.999 63.275 62.300 -0.040 0.000 1.036 8 V CB -0.245 31.555 31.823 -0.039 0.000 0.654 8 V HN 0.173 nan 8.190 nan 0.000 0.451 9 I N -0.028 120.450 120.570 -0.154 0.000 2.252 9 I HA -0.218 3.953 4.170 0.000 0.000 0.245 9 I C 2.428 178.356 176.117 -0.315 0.000 1.102 9 I CA 2.074 63.204 61.300 -0.283 0.000 1.385 9 I CB -1.505 36.207 38.000 -0.480 0.000 1.064 9 I HN 0.438 nan 8.210 nan 0.000 0.414 10 H N 1.862 120.727 119.070 -0.342 0.000 2.352 10 H HA -0.088 4.468 4.556 0.000 0.000 0.299 10 H C 2.219 177.547 175.328 0.000 0.000 1.097 10 H CA 1.766 57.762 56.048 -0.087 0.000 1.311 10 H CB 0.020 29.803 29.762 0.035 0.000 1.377 10 H HN 0.163 nan 8.280 nan 0.000 0.504 11 R N -0.456 119.999 120.500 -0.075 0.000 2.280 11 R HA 0.033 4.373 4.340 0.000 0.000 0.207 11 R C 1.513 177.756 176.300 -0.095 0.000 1.043 11 R CA 0.924 56.972 56.100 -0.087 0.000 1.006 11 R CB 0.241 30.533 30.300 -0.014 0.000 0.885 11 R HN 0.207 nan 8.270 nan 0.000 0.467 12 S N 0.588 116.230 115.700 -0.097 0.000 2.575 12 S HA 0.161 4.632 4.470 0.000 0.000 0.215 12 S C 0.578 175.147 174.600 -0.052 0.000 0.966 12 S CA -0.228 57.934 58.200 -0.065 0.000 0.911 12 S CB 0.145 63.311 63.200 -0.057 0.000 0.780 12 S HN 0.162 nan 8.310 nan 0.000 0.514 13 L N 2.294 123.473 121.223 -0.075 0.000 2.543 13 L HA -0.028 4.312 4.340 0.000 0.000 0.285 13 L C 0.552 177.404 176.870 -0.030 0.000 1.236 13 L CA 0.415 55.236 54.840 -0.033 0.000 0.871 13 L CB -0.145 41.874 42.059 -0.066 0.000 1.121 13 L HN 0.251 nan 8.230 nan 0.000 0.501 14 D N 0.530 120.926 120.400 -0.007 0.000 2.983 14 D HA -0.202 4.438 4.640 0.000 0.000 0.225 14 D C -0.512 175.786 176.300 -0.005 0.000 1.174 14 D CA 1.339 55.336 54.000 -0.005 0.000 0.831 14 D CB -0.521 40.273 40.800 -0.010 0.000 1.104 14 D HN 0.493 nan 8.370 nan 0.000 0.421 15 K N 0.163 120.560 120.400 -0.005 0.000 2.328 15 K HA 0.406 4.726 4.320 0.000 0.000 0.246 15 K C -0.804 175.799 176.600 0.005 0.000 0.955 15 K CA -1.037 55.248 56.287 -0.003 0.000 0.817 15 K CB 1.383 33.876 32.500 -0.011 0.000 1.208 15 K HN -0.125 nan 8.250 nan 0.000 0.432 16 D N 1.787 122.193 120.400 0.010 0.000 2.424 16 D HA 0.178 4.818 4.640 0.000 0.000 0.244 16 D C -0.437 175.874 176.300 0.018 0.000 1.134 16 D CA 0.054 54.065 54.000 0.019 0.000 0.881 16 D CB 1.083 41.895 40.800 0.021 0.000 1.191 16 D HN 0.280 nan 8.370 nan 0.000 0.445 17 V N -0.449 119.482 119.914 0.028 0.000 3.078 17 V HA 0.648 4.768 4.120 0.000 0.000 0.311 17 V C -1.064 175.059 176.094 0.049 0.000 1.138 17 V CA -1.198 61.120 62.300 0.029 0.000 1.007 17 V CB 2.016 33.851 31.823 0.020 0.000 1.045 17 V HN 0.286 nan 8.190 nan 0.000 0.432 18 L N 3.146 124.397 121.223 0.047 0.000 2.313 18 L HA 0.819 5.159 4.340 0.000 0.000 0.283 18 L C -0.723 176.191 176.870 0.073 0.000 1.013 18 L CA -0.175 54.703 54.840 0.063 0.000 0.816 18 L CB 1.652 43.737 42.059 0.045 0.000 1.236 18 L HN 0.641 nan 8.230 nan 0.000 0.419 19 V N 7.064 127.047 119.914 0.116 0.000 2.313 19 V HA 0.404 4.524 4.120 0.000 0.000 0.278 19 V C 0.259 176.433 176.094 0.134 0.000 1.017 19 V CA -0.418 61.959 62.300 0.129 0.000 0.823 19 V CB 1.045 32.976 31.823 0.179 0.000 1.010 19 V HN 0.625 nan 8.190 nan 0.000 0.443 20 I N 6.264 126.888 120.570 0.091 0.000 2.371 20 I HA 0.360 4.530 4.170 0.000 0.000 0.290 20 I C -0.025 176.145 176.117 0.088 0.000 1.028 20 I CA 0.034 61.380 61.300 0.077 0.000 1.345 20 I CB 0.835 38.866 38.000 0.052 0.000 1.407 20 I HN 0.396 nan 8.210 nan 0.000 0.501 21 L N 5.846 127.127 121.223 0.097 0.000 2.347 21 L HA 0.445 4.785 4.340 0.000 0.000 0.268 21 L C 1.229 178.151 176.870 0.086 0.000 1.019 21 L CA -0.938 53.958 54.840 0.092 0.000 0.806 21 L CB 0.926 43.042 42.059 0.095 0.000 1.339 21 L HN 0.494 nan 8.230 nan 0.000 0.463 22 K N 0.095 120.533 120.400 0.062 0.000 2.001 22 K HA -0.075 4.245 4.320 0.000 0.000 0.208 22 K C 0.709 177.372 176.600 0.105 0.000 1.048 22 K CA 1.475 57.798 56.287 0.061 0.000 0.932 22 K CB -0.062 32.455 32.500 0.027 0.000 0.715 22 K HN 0.335 nan 8.250 nan 0.000 0.437 23 K N 0.446 120.950 120.400 0.174 0.000 2.968 23 K HA 0.107 4.427 4.320 0.000 0.000 0.249 23 K C 0.306 177.127 176.600 0.370 0.000 1.062 23 K CA 0.327 56.794 56.287 0.300 0.000 1.215 23 K CB 0.254 32.952 32.500 0.329 0.000 1.097 23 K HN 0.408 nan 8.250 nan 0.000 0.462 24 G N 0.662 109.571 108.800 0.181 0.000 2.148 24 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 24 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 24 G C -0.182 174.674 174.900 -0.073 0.000 0.981 24 G CA -0.216 44.897 45.100 0.022 0.000 0.670 24 G HN 0.284 nan 8.290 nan 0.000 0.528 25 F N 0.594 120.505 119.950 -0.066 0.000 2.399 25 F HA 0.726 5.254 4.527 0.000 0.000 0.328 25 F C 0.780 176.504 175.800 -0.126 0.000 1.084 25 F CA -0.542 57.386 58.000 -0.120 0.000 1.053 25 F CB 1.387 40.295 39.000 -0.154 0.000 1.209 25 F HN 0.164 nan 8.300 nan 0.000 0.502 26 E N 0.779 120.967 120.200 -0.020 0.000 2.412 26 E HA 0.451 4.801 4.350 0.000 0.000 0.279 26 E C -1.814 174.705 176.600 -0.136 0.000 0.984 26 E CA -0.799 55.586 56.400 -0.025 0.000 0.788 26 E CB 2.588 32.292 29.700 0.007 0.000 1.277 26 E HN 0.330 nan 8.360 nan 0.000 0.455 27 F N 0.691 120.691 119.950 0.083 0.000 2.520 27 F HA 0.542 5.069 4.527 0.000 0.000 0.322 27 F C 0.072 175.907 175.800 0.059 0.000 1.103 27 F CA -0.741 57.306 58.000 0.078 0.000 0.926 27 F CB 1.907 40.938 39.000 0.051 0.000 1.154 27 F HN 0.034 nan 8.300 nan 0.000 0.453 28 R N 1.597 122.263 120.500 0.276 0.000 2.670 28 R HA 0.845 5.185 4.340 0.000 0.000 0.289 28 R C -0.496 175.896 176.300 0.154 0.000 0.965 28 R CA -1.017 55.181 56.100 0.162 0.000 0.899 28 R CB 2.219 32.584 30.300 0.108 0.000 1.173 28 R HN 0.892 nan 8.270 nan 0.000 0.456 29 G N 1.086 109.947 108.800 0.102 0.000 2.320 29 G HA2 0.120 4.080 3.960 0.000 0.000 0.296 29 G HA3 0.120 4.080 3.960 0.000 0.000 0.296 29 G C -1.829 173.101 174.900 0.049 0.000 1.306 29 G CA -0.986 44.161 45.100 0.078 0.000 0.836 29 G HN 0.439 nan 8.290 nan 0.000 0.517 30 R N 0.103 120.626 120.500 0.037 0.000 2.221 30 R HA 0.487 4.827 4.340 0.000 0.000 0.327 30 R C -0.350 175.962 176.300 0.021 0.000 1.033 30 R CA -0.685 55.430 56.100 0.025 0.000 0.887 30 R CB 0.741 31.053 30.300 0.022 0.000 1.057 30 R HN 0.472 nan 8.270 nan 0.000 0.455 31 L N 7.408 128.644 121.223 0.021 0.000 2.477 31 L HA 0.106 4.446 4.340 0.000 0.000 0.272 31 L C 0.560 177.452 176.870 0.036 0.000 1.157 31 L CA 0.731 55.588 54.840 0.030 0.000 0.889 31 L CB 0.622 42.699 42.059 0.030 0.000 1.158 31 L HN 0.796 nan 8.230 nan 0.000 0.473 32 I N 1.736 122.328 120.570 0.037 0.000 4.240 32 I HA 0.673 4.843 4.170 0.000 0.000 0.331 32 I C 0.527 176.662 176.117 0.029 0.000 1.381 32 I CA 0.026 61.342 61.300 0.027 0.000 1.136 32 I CB 0.208 38.213 38.000 0.008 0.000 1.137 32 I HN 0.611 nan 8.210 nan 0.000 0.411 33 G N 1.050 109.891 108.800 0.068 0.000 2.466 33 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 33 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 33 G C -1.897 173.082 174.900 0.133 0.000 1.460 33 G CA -0.291 44.822 45.100 0.021 0.000 0.791 33 G HN 0.408 nan 8.290 nan 0.000 0.505 34 Y N -1.226 119.075 120.300 0.002 0.000 2.810 34 Y HA 0.684 5.234 4.550 0.000 0.000 0.355 34 Y C -1.513 174.389 175.900 0.003 0.000 1.211 34 Y CA -0.949 57.153 58.100 0.004 0.000 1.112 34 Y CB 0.668 39.135 38.460 0.011 0.000 1.383 34 Y HN 0.931 nan 8.280 nan 0.000 0.458 35 D N 0.386 120.876 120.400 0.151 0.000 2.714 35 D HA 0.337 4.977 4.640 0.000 0.000 0.278 35 D C 0.159 176.521 176.300 0.103 0.000 1.102 35 D CA -0.689 53.331 54.000 0.033 0.000 1.108 35 D CB 1.093 41.885 40.800 -0.014 0.000 1.444 35 D HN 0.663 nan 8.370 nan 0.000 0.568 36 I N -0.216 120.299 120.570 -0.091 0.000 2.700 36 I HA -0.149 4.021 4.170 0.000 0.000 0.261 36 I C 0.929 176.944 176.117 -0.171 0.000 1.219 36 I CA 1.334 62.548 61.300 -0.142 0.000 1.463 36 I CB -0.423 37.434 38.000 -0.239 0.000 1.092 36 I HN 0.342 nan 8.210 nan 0.000 0.452 37 H N 0.741 119.847 119.070 0.059 0.000 2.539 37 H HA 0.277 4.833 4.556 0.000 0.000 0.269 37 H C 1.195 176.549 175.328 0.043 0.000 0.980 37 H CA 0.281 56.353 56.048 0.039 0.000 1.152 37 H CB 0.121 29.898 29.762 0.025 0.000 1.407 37 H HN 0.275 nan 8.280 nan 0.000 0.564 38 L N 0.396 121.702 121.223 0.139 0.000 4.291 38 L HA -0.270 4.070 4.340 0.000 0.000 0.413 38 L C -0.306 176.628 176.870 0.107 0.000 1.162 38 L CA 0.256 55.160 54.840 0.107 0.000 0.961 38 L CB -2.150 39.946 42.059 0.062 0.000 2.095 38 L HN 0.347 nan 8.230 nan 0.000 0.838 39 N N -0.066 118.713 118.700 0.132 0.000 2.518 39 N HA 0.444 5.185 4.740 0.000 0.000 0.266 39 N C 0.050 175.615 175.510 0.093 0.000 1.196 39 N CA 0.067 53.169 53.050 0.087 0.000 0.947 39 N CB 1.345 39.884 38.487 0.087 0.000 1.098 39 N HN 0.209 nan 8.380 nan 0.000 0.450 40 V N -0.940 119.001 119.914 0.045 0.000 3.102 40 V HA 0.737 4.857 4.120 0.000 0.000 0.312 40 V C -0.548 175.540 176.094 -0.009 0.000 1.135 40 V CA -0.845 61.490 62.300 0.058 0.000 1.022 40 V CB 1.884 33.735 31.823 0.048 0.000 1.056 40 V HN 0.230 nan 8.190 nan 0.000 0.436 41 V N 3.122 123.038 119.914 0.004 0.000 2.487 41 V HA 0.575 4.695 4.120 0.000 0.000 0.298 41 V C -0.326 175.747 176.094 -0.036 0.000 1.028 41 V CA -0.382 61.894 62.300 -0.039 0.000 0.860 41 V CB 1.354 33.162 31.823 -0.025 0.000 0.991 41 V HN 0.807 nan 8.190 nan 0.000 0.427 42 L N 3.648 124.826 121.223 -0.076 0.000 2.342 42 L HA 0.917 5.257 4.340 0.000 0.000 0.271 42 L C 0.148 177.005 176.870 -0.022 0.000 1.008 42 L CA -0.702 54.111 54.840 -0.045 0.000 0.818 42 L CB 2.067 44.087 42.059 -0.066 0.000 1.296 42 L HN 0.727 nan 8.230 nan 0.000 0.427 43 A N 0.759 123.584 122.820 0.008 0.000 2.337 43 A HA 0.528 4.849 4.320 0.000 0.000 0.329 43 A C -0.433 177.178 177.584 0.044 0.000 1.146 43 A CA -0.434 51.617 52.037 0.023 0.000 0.800 43 A CB 0.638 19.649 19.000 0.018 0.000 1.220 43 A HN 0.884 nan 8.150 nan 0.000 0.472 44 D N -0.345 120.090 120.400 0.059 0.000 2.735 44 D HA -0.158 4.482 4.640 0.000 0.000 0.235 44 D C 0.336 176.693 176.300 0.095 0.000 1.175 44 D CA 1.506 55.548 54.000 0.070 0.000 0.683 44 D CB -1.278 39.551 40.800 0.048 0.000 1.008 44 D HN 0.980 nan 8.370 nan 0.000 0.416 45 A N 1.060 123.965 122.820 0.142 0.000 2.269 45 A HA 0.653 4.973 4.320 0.000 0.000 0.319 45 A C 0.498 178.257 177.584 0.291 0.000 1.110 45 A CA -0.592 51.564 52.037 0.198 0.000 0.847 45 A CB 1.228 20.333 19.000 0.175 0.000 1.161 45 A HN 0.232 nan 8.150 nan 0.000 0.497 46 E N 0.942 121.327 120.200 0.309 0.000 2.293 46 E HA 0.539 4.889 4.350 0.000 0.000 0.270 46 E C -1.097 175.716 176.600 0.356 0.000 0.879 46 E CA -0.765 55.807 56.400 0.287 0.000 0.756 46 E CB 1.710 31.494 29.700 0.139 0.000 1.208 46 E HN 0.631 nan 8.360 nan 0.000 0.428 47 M N 3.694 123.481 119.600 0.310 0.000 2.188 47 M HA 0.400 4.880 4.480 0.000 0.000 0.357 47 M C -1.505 174.778 176.300 -0.027 0.000 1.204 47 M CA -0.485 54.836 55.300 0.034 0.000 1.095 47 M CB 0.559 33.227 32.600 0.113 0.000 1.604 47 M HN 0.631 nan 8.290 nan 0.000 0.464 48 I N 4.161 124.664 120.570 -0.112 0.000 2.474 48 I HA 0.321 4.491 4.170 0.000 0.000 0.294 48 I C -0.603 175.379 176.117 -0.225 0.000 1.005 48 I CA -0.570 60.663 61.300 -0.111 0.000 1.113 48 I CB 2.109 40.068 38.000 -0.068 0.000 1.289 48 I HN 0.637 nan 8.210 nan 0.000 0.436 49 Q N 6.126 125.752 119.800 -0.290 0.000 2.339 49 Q HA 0.201 4.541 4.340 0.000 0.000 0.268 49 Q C -1.036 174.754 176.000 -0.349 0.000 1.027 49 Q CA -0.467 55.010 55.803 -0.543 0.000 0.759 49 Q CB 0.944 29.320 28.738 -0.604 0.000 1.244 49 Q HN 0.614 nan 8.270 nan 0.000 0.464 50 D N 3.875 124.086 120.400 -0.316 0.000 2.686 50 D HA -0.236 4.404 4.640 0.000 0.000 0.235 50 D C 0.713 176.935 176.300 -0.129 0.000 1.160 50 D CA 1.642 55.530 54.000 -0.187 0.000 0.645 50 D CB -1.077 39.618 40.800 -0.175 0.000 1.039 50 D HN 1.116 nan 8.370 nan 0.000 0.423 51 G N 0.217 108.949 108.800 -0.113 0.000 2.253 51 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 51 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 51 G C 0.131 174.990 174.900 -0.069 0.000 0.998 51 G CA 0.576 45.631 45.100 -0.075 0.000 0.621 51 G HN 0.621 nan 8.290 nan 0.000 0.524 52 E N 0.667 120.814 120.200 -0.089 0.000 2.175 52 E HA 0.541 4.891 4.350 0.000 0.000 0.278 52 E C 0.143 176.702 176.600 -0.068 0.000 0.969 52 E CA -0.765 55.593 56.400 -0.070 0.000 0.796 52 E CB 1.548 31.205 29.700 -0.071 0.000 1.104 52 E HN 0.106 nan 8.360 nan 0.000 0.395 53 V N 5.371 125.262 119.914 -0.039 0.000 2.521 53 V HA 0.003 4.123 4.120 0.000 0.000 0.286 53 V C 1.119 177.198 176.094 -0.025 0.000 1.034 53 V CA 0.300 62.587 62.300 -0.022 0.000 1.045 53 V CB 0.997 32.818 31.823 -0.004 0.000 0.974 53 V HN 0.733 nan 8.190 nan 0.000 0.480 54 V N 1.709 121.614 119.914 -0.015 0.000 3.562 54 V HA 0.503 4.624 4.120 0.000 0.000 0.270 54 V C 0.420 176.512 176.094 -0.004 0.000 1.418 54 V CA 0.301 62.596 62.300 -0.009 0.000 1.033 54 V CB -0.107 31.714 31.823 -0.002 0.000 0.820 54 V HN 0.762 nan 8.190 nan 0.000 0.441 55 K N 0.094 120.494 120.400 0.001 0.000 2.575 55 K HA 0.715 5.035 4.320 0.000 0.000 0.279 55 K C -1.309 175.208 176.600 -0.138 0.000 0.969 55 K CA -0.668 55.565 56.287 -0.091 0.000 0.868 55 K CB 2.929 35.393 32.500 -0.060 0.000 1.457 55 K HN 0.130 nan 8.250 nan 0.000 0.426 56 R N 1.278 121.557 120.500 -0.367 0.000 2.686 56 R HA 0.492 4.832 4.340 0.000 0.000 0.283 56 R C -1.537 174.463 176.300 -0.500 0.000 0.978 56 R CA -0.847 55.102 56.100 -0.251 0.000 0.897 56 R CB 1.537 31.775 30.300 -0.102 0.000 1.192 56 R HN 0.486 nan 8.270 nan 0.000 0.457 57 Y N -0.899 119.447 120.300 0.077 0.000 2.457 57 Y HA 0.306 4.856 4.550 0.000 0.000 0.343 57 Y C 1.113 177.030 175.900 0.028 0.000 0.994 57 Y CA -0.860 57.270 58.100 0.049 0.000 1.031 57 Y CB 2.172 40.658 38.460 0.043 0.000 1.246 57 Y HN 0.831 nan 8.280 nan 0.000 0.449 58 G N 1.373 110.264 108.800 0.152 0.000 2.403 58 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 58 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 58 G C 0.070 175.018 174.900 0.080 0.000 1.154 58 G CA 0.746 45.899 45.100 0.089 0.000 0.784 58 G HN 0.384 nan 8.290 nan 0.000 0.538 59 K N -0.777 119.675 120.400 0.086 0.000 2.535 59 K HA 0.665 4.985 4.320 0.000 0.000 0.251 59 K C -1.935 174.658 176.600 -0.011 0.000 0.942 59 K CA -0.670 55.635 56.287 0.029 0.000 0.798 59 K CB 1.814 34.323 32.500 0.015 0.000 1.267 59 K HN 0.034 nan 8.250 nan 0.000 0.434 60 I N 3.847 124.357 120.570 -0.099 0.000 2.692 60 I HA 0.474 4.644 4.170 0.000 0.000 0.293 60 I C -1.530 174.443 176.117 -0.239 0.000 1.200 60 I CA -0.994 60.163 61.300 -0.238 0.000 1.036 60 I CB 2.004 39.711 38.000 -0.488 0.000 1.258 60 I HN 0.392 nan 8.210 nan 0.000 0.421 61 V N 8.033 127.816 119.914 -0.218 0.000 2.347 61 V HA 0.461 4.581 4.120 0.000 0.000 0.280 61 V C -0.023 175.946 176.094 -0.209 0.000 1.021 61 V CA -0.342 61.859 62.300 -0.165 0.000 0.847 61 V CB 1.315 33.078 31.823 -0.099 0.000 0.990 61 V HN 0.437 nan 8.190 nan 0.000 0.444 62 I N 5.203 125.652 120.570 -0.202 0.000 2.377 62 I HA 0.480 4.650 4.170 0.000 0.000 0.293 62 I C 0.501 176.576 176.117 -0.071 0.000 0.987 62 I CA -0.551 60.640 61.300 -0.182 0.000 1.185 62 I CB 1.405 39.262 38.000 -0.238 0.000 1.341 62 I HN 0.448 nan 8.210 nan 0.000 0.455 63 R N 3.809 124.283 120.500 -0.043 0.000 2.347 63 R HA 0.180 4.520 4.340 0.000 0.000 0.304 63 R C 1.308 177.614 176.300 0.010 0.000 1.072 63 R CA -0.045 56.048 56.100 -0.013 0.000 0.980 63 R CB 0.936 31.224 30.300 -0.021 0.000 0.986 63 R HN 0.940 nan 8.270 nan 0.000 0.448 64 G N 2.138 110.956 108.800 0.031 0.000 2.462 64 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 64 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 64 G C 0.978 175.898 174.900 0.034 0.000 1.121 64 G CA 0.814 45.941 45.100 0.045 0.000 0.758 64 G HN 0.673 nan 8.290 nan 0.000 0.559 65 D N 0.520 120.931 120.400 0.018 0.000 2.265 65 D HA -0.079 4.561 4.640 0.000 0.000 0.208 65 D C 1.967 178.274 176.300 0.011 0.000 0.977 65 D CA 0.877 54.882 54.000 0.009 0.000 0.871 65 D CB -0.051 40.743 40.800 -0.010 0.000 0.925 65 D HN 0.294 nan 8.370 nan 0.000 0.485 66 N N -0.479 118.231 118.700 0.017 0.000 2.280 66 N HA 0.017 4.758 4.740 0.000 0.000 0.192 66 N C -0.382 175.151 175.510 0.039 0.000 1.109 66 N CA 0.017 53.079 53.050 0.020 0.000 0.855 66 N CB 1.213 39.712 38.487 0.020 0.000 0.974 66 N HN 0.064 nan 8.380 nan 0.000 0.482 67 V N 1.969 121.909 119.914 0.044 0.000 2.530 67 V HA 0.151 4.271 4.120 0.000 0.000 0.282 67 V C 1.609 177.729 176.094 0.043 0.000 1.048 67 V CA -0.163 62.169 62.300 0.054 0.000 0.997 67 V CB 1.864 33.719 31.823 0.054 0.000 0.987 67 V HN 0.075 nan 8.190 nan 0.000 0.477 68 L N 3.236 124.487 121.223 0.046 0.000 2.189 68 L HA 0.473 4.813 4.340 0.000 0.000 0.199 68 L C 0.892 177.780 176.870 0.031 0.000 1.074 68 L CA 1.109 55.971 54.840 0.036 0.000 0.783 68 L CB 0.086 42.168 42.059 0.038 0.000 0.955 68 L HN 0.779 nan 8.230 nan 0.000 0.460 69 A N -0.436 122.406 122.820 0.036 0.000 2.609 69 A HA 0.738 5.058 4.320 0.000 0.000 0.291 69 A C -1.467 176.136 177.584 0.032 0.000 1.096 69 A CA -0.408 51.645 52.037 0.027 0.000 0.684 69 A CB 1.618 20.632 19.000 0.022 0.000 1.282 69 A HN 0.035 nan 8.150 nan 0.000 0.412 70 I N 0.838 121.420 120.570 0.019 0.000 2.533 70 I HA 0.561 4.731 4.170 0.000 0.000 0.290 70 I C -0.249 175.873 176.117 0.007 0.000 1.056 70 I CA -0.471 60.840 61.300 0.018 0.000 1.057 70 I CB 2.302 40.304 38.000 0.003 0.000 1.240 70 I HN 0.540 nan 8.210 nan 0.000 0.423 71 S N 7.023 122.731 115.700 0.013 0.000 2.647 71 S HA 0.590 5.060 4.470 0.000 0.000 0.300 71 S C -2.782 171.822 174.600 0.006 0.000 1.129 71 S CA -1.442 56.762 58.200 0.007 0.000 1.029 71 S CB 1.661 64.867 63.200 0.011 0.000 1.007 71 S HN 0.191 nan 8.310 nan 0.000 0.484 72 P HA 0.202 nan 4.420 nan 0.000 0.267 72 P C -0.303 176.999 177.300 0.003 0.000 1.209 72 P CA 0.126 63.224 63.100 -0.003 0.000 0.763 72 P CB 0.634 32.327 31.700 -0.011 0.000 0.816 73 T N 0.000 114.559 114.554 0.008 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.106 62.100 0.010 0.000 0.000 73 T CB 0.000 68.878 68.868 0.016 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000