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 1gtn_1_I DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.720 174.600 0.201 0.000 0.000 7 S CA 0.000 58.278 58.200 0.129 0.000 0.000 7 S CB 0.000 63.274 63.200 0.124 0.000 0.000 8 D N 2.462 122.978 120.400 0.194 0.000 2.382 8 D HA 0.490 5.131 4.640 0.000 0.000 0.240 8 D C -0.075 176.396 176.300 0.285 0.000 1.146 8 D CA 0.720 54.825 54.000 0.176 0.000 0.897 8 D CB 0.404 41.278 40.800 0.123 0.000 1.197 8 D HN 0.424 nan 8.370 nan 0.000 0.432 9 F N -0.828 119.169 119.950 0.079 0.000 2.629 9 F HA 0.579 5.106 4.527 0.000 0.000 0.316 9 F C -0.820 174.957 175.800 -0.037 0.000 1.081 9 F CA -1.280 56.707 58.000 -0.021 0.000 0.954 9 F CB 0.793 39.775 39.000 -0.029 0.000 1.337 9 F HN 0.088 nan 8.300 nan 0.000 0.474 10 V N 0.134 120.082 119.914 0.057 0.000 2.667 10 V HA 0.854 4.974 4.120 0.000 0.000 0.308 10 V C -0.959 175.244 176.094 0.181 0.000 1.048 10 V CA -1.014 61.288 62.300 0.004 0.000 0.928 10 V CB 1.273 33.058 31.823 -0.063 0.000 1.004 10 V HN 0.846 nan 8.190 nan 0.000 0.444 11 V N 5.030 125.031 119.914 0.145 0.000 2.427 11 V HA 0.555 4.675 4.120 0.000 0.000 0.286 11 V C -0.130 176.008 176.094 0.075 0.000 1.034 11 V CA -0.237 62.148 62.300 0.142 0.000 0.893 11 V CB 1.243 33.165 31.823 0.166 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.452 12 I N 4.643 125.250 120.570 0.062 0.000 2.468 12 I HA 0.418 4.588 4.170 0.000 0.000 0.284 12 I C -0.229 175.924 176.117 0.059 0.000 1.038 12 I CA -0.355 60.974 61.300 0.048 0.000 1.083 12 I CB 1.573 39.581 38.000 0.014 0.000 1.223 12 I HN 0.503 nan 8.210 nan 0.000 0.443 13 K N 5.679 126.136 120.400 0.094 0.000 2.263 13 K HA 0.725 5.045 4.320 0.000 0.000 0.272 13 K C -0.245 176.395 176.600 0.067 0.000 1.033 13 K CA -0.488 55.846 56.287 0.079 0.000 0.884 13 K CB 1.252 33.812 32.500 0.100 0.000 1.107 13 K HN 0.708 nan 8.250 nan 0.000 0.460 14 A N 5.415 128.256 122.820 0.035 0.000 2.451 14 A HA 0.185 4.505 4.320 0.000 0.000 0.266 14 A C 0.617 178.214 177.584 0.022 0.000 1.119 14 A CA -0.269 51.783 52.037 0.024 0.000 0.786 14 A CB 0.000 19.006 19.000 0.009 0.000 1.061 14 A HN 0.968 nan 8.150 nan 0.000 0.503 15 L N 1.602 122.843 121.223 0.029 0.000 2.592 15 L HA 0.189 4.530 4.340 0.000 0.000 0.227 15 L C 0.911 177.788 176.870 0.011 0.000 1.127 15 L CA 0.415 55.268 54.840 0.021 0.000 0.884 15 L CB -0.389 41.694 42.059 0.040 0.000 1.065 15 L HN 0.969 nan 8.230 nan 0.000 0.457 16 E N -2.197 118.008 120.200 0.008 0.000 2.437 16 E HA 0.206 4.556 4.350 0.000 0.000 0.280 16 E C -1.504 175.096 176.600 -0.001 0.000 1.044 16 E CA -0.951 55.450 56.400 0.003 0.000 0.826 16 E CB 0.961 30.663 29.700 0.004 0.000 1.358 16 E HN -0.237 nan 8.360 nan 0.000 0.459 17 D N 0.016 120.414 120.400 -0.003 0.000 2.400 17 D HA 0.300 4.940 4.640 0.000 0.000 0.238 17 D C 1.031 177.326 176.300 -0.009 0.000 1.157 17 D CA 2.040 56.036 54.000 -0.006 0.000 0.889 17 D CB 0.730 41.526 40.800 -0.006 0.000 1.199 17 D HN 0.853 nan 8.370 nan 0.000 0.436 18 G N 0.319 109.111 108.800 -0.013 0.000 2.153 18 G HA2 -0.257 3.704 3.960 0.000 0.000 0.252 18 G HA3 -0.257 3.704 3.960 0.000 0.000 0.252 18 G C 0.377 175.262 174.900 -0.025 0.000 0.994 18 G CA 0.234 45.323 45.100 -0.020 0.000 0.698 18 G HN 0.474 nan 8.290 nan 0.000 0.521 19 V N 0.474 120.375 119.914 -0.022 0.000 2.763 19 V HA 0.193 4.313 4.120 0.000 0.000 0.306 19 V C 0.834 176.899 176.094 -0.047 0.000 1.059 19 V CA 0.264 62.547 62.300 -0.028 0.000 1.138 19 V CB 1.101 32.914 31.823 -0.016 0.000 0.940 19 V HN 0.468 nan 8.190 nan 0.000 0.489 20 N N 2.387 121.047 118.700 -0.066 0.000 2.314 20 N HA 0.527 5.267 4.740 0.000 0.000 0.294 20 N C -1.367 174.070 175.510 -0.121 0.000 1.029 20 N CA -0.595 52.393 53.050 -0.103 0.000 0.845 20 N CB 2.299 40.713 38.487 -0.123 0.000 1.321 20 N HN 0.398 nan 8.380 nan 0.000 0.481 21 V N 4.187 124.023 119.914 -0.130 0.000 2.313 21 V HA 0.438 4.558 4.120 0.000 0.000 0.278 21 V C -0.005 175.976 176.094 -0.188 0.000 1.017 21 V CA -0.512 61.712 62.300 -0.127 0.000 0.823 21 V CB 0.674 32.453 31.823 -0.074 0.000 1.010 21 V HN 0.554 nan 8.190 nan 0.000 0.443 22 I N 3.757 124.170 120.570 -0.261 0.000 2.377 22 I HA 0.640 4.810 4.170 0.000 0.000 0.293 22 I C 0.834 176.753 176.117 -0.329 0.000 0.987 22 I CA -0.323 60.731 61.300 -0.409 0.000 1.185 22 I CB 1.899 39.459 38.000 -0.733 0.000 1.341 22 I HN 0.671 nan 8.210 nan 0.000 0.455 23 G N 6.682 115.276 108.800 -0.343 0.000 2.335 23 G HA2 0.619 4.579 3.960 0.000 0.000 0.316 23 G HA3 0.619 4.579 3.960 0.000 0.000 0.316 23 G C -0.921 173.829 174.900 -0.251 0.000 1.129 23 G CA -0.365 44.574 45.100 -0.269 0.000 0.899 23 G HN 0.231 nan 8.290 nan 0.000 0.448 24 L N 1.897 123.168 121.223 0.079 0.000 2.322 24 L HA 0.428 4.768 4.340 0.000 0.000 0.279 24 L C 1.249 178.335 176.870 0.360 0.000 1.036 24 L CA -0.810 54.181 54.840 0.251 0.000 0.807 24 L CB 1.424 43.634 42.059 0.252 0.000 1.226 24 L HN 0.666 nan 8.230 nan 0.000 0.433 25 T N -0.025 114.769 114.554 0.400 0.000 2.928 25 T HA 0.179 4.529 4.350 0.000 0.000 0.305 25 T C 0.426 175.245 174.700 0.198 0.000 1.035 25 T CA -0.578 61.711 62.100 0.315 0.000 1.145 25 T CB 0.273 69.280 68.868 0.231 0.000 0.963 25 T HN 0.551 nan 8.240 nan 0.000 0.545 26 R N 1.690 122.283 120.500 0.154 0.000 2.537 26 R HA 0.491 4.831 4.340 0.000 0.000 0.280 26 R C 0.821 177.161 176.300 0.067 0.000 1.058 26 R CA 1.082 57.238 56.100 0.093 0.000 1.057 26 R CB -0.431 29.898 30.300 0.048 0.000 0.973 26 R HN 1.159 nan 8.270 nan 0.000 0.438 27 G N 1.354 110.185 108.800 0.052 0.000 2.302 27 G HA2 0.059 4.019 3.960 0.000 0.000 0.276 27 G HA3 0.059 4.019 3.960 0.000 0.000 0.276 27 G C -0.062 174.859 174.900 0.034 0.000 1.316 27 G CA -0.205 44.917 45.100 0.037 0.000 0.988 27 G HN 0.646 nan 8.290 nan 0.000 0.479 28 A N -0.673 122.164 122.820 0.028 0.000 2.015 28 A HA 0.327 4.647 4.320 0.000 0.000 0.219 28 A C 0.868 178.469 177.584 0.028 0.000 1.163 28 A CA 2.329 54.380 52.037 0.023 0.000 0.646 28 A CB -0.546 18.465 19.000 0.017 0.000 0.806 28 A HN 0.708 nan 8.150 nan 0.000 0.448 29 D N -1.204 119.217 120.400 0.036 0.000 2.228 29 D HA 0.515 5.156 4.640 0.000 0.000 0.247 29 D C -0.715 175.618 176.300 0.054 0.000 0.995 29 D CA -0.055 53.967 54.000 0.036 0.000 0.903 29 D CB 1.391 42.210 40.800 0.032 0.000 1.205 29 D HN -0.044 nan 8.370 nan 0.000 0.459 30 T N 1.285 115.866 114.554 0.044 0.000 2.864 30 T HA 0.654 5.005 4.350 0.000 0.000 0.310 30 T C -0.455 174.266 174.700 0.034 0.000 1.040 30 T CA -0.959 61.179 62.100 0.063 0.000 0.977 30 T CB 0.551 69.455 68.868 0.059 0.000 0.976 30 T HN 0.432 nan 8.240 nan 0.000 0.459 31 R N 0.955 121.501 120.500 0.076 0.000 2.810 31 R HA 0.777 5.117 4.340 0.000 0.000 0.266 31 R C -1.566 174.864 176.300 0.216 0.000 1.061 31 R CA -1.051 55.055 56.100 0.010 0.000 0.943 31 R CB 0.284 30.567 30.300 -0.029 0.000 1.237 31 R HN 0.196 nan 8.270 nan 0.000 0.459 32 F N 1.640 121.604 119.950 0.024 0.000 2.410 32 F HA 0.283 4.810 4.527 0.000 0.000 0.348 32 F C 1.192 176.993 175.800 0.003 0.000 1.106 32 F CA -0.887 57.091 58.000 -0.036 0.000 1.163 32 F CB 0.860 39.825 39.000 -0.057 0.000 1.129 32 F HN 0.897 nan 8.300 nan 0.000 0.516 33 H N -0.991 118.228 119.070 0.248 0.000 2.874 33 H HA 0.285 4.841 4.556 0.000 0.000 0.264 33 H C -0.425 175.020 175.328 0.195 0.000 1.007 33 H CA 0.038 56.189 56.048 0.172 0.000 1.207 33 H CB 0.198 30.036 29.762 0.127 0.000 1.487 33 H HN 0.590 nan 8.280 nan 0.000 0.505 34 H N -0.526 118.386 119.070 -0.264 0.000 3.123 34 H HA 0.497 5.053 4.556 0.000 0.000 0.346 34 H C -1.731 173.484 175.328 -0.189 0.000 1.138 34 H CA -0.644 55.333 56.048 -0.119 0.000 1.273 34 H CB 1.856 31.625 29.762 0.012 0.000 1.926 34 H HN 0.136 nan 8.280 nan 0.000 0.524 35 S N 3.337 118.585 115.700 -0.753 0.000 2.594 35 S HA 0.202 4.672 4.470 0.000 0.000 0.322 35 S C -0.853 173.364 174.600 -0.637 0.000 1.085 35 S CA -0.596 57.267 58.200 -0.562 0.000 1.116 35 S CB 0.507 63.510 63.200 -0.328 0.000 0.979 35 S HN 0.606 nan 8.310 nan 0.000 0.465 36 E N 3.621 123.594 120.200 -0.379 0.000 2.152 36 E HA 0.211 4.561 4.350 0.000 0.000 0.285 36 E C -0.145 176.393 176.600 -0.102 0.000 1.043 36 E CA -0.444 55.879 56.400 -0.129 0.000 0.839 36 E CB 0.488 30.232 29.700 0.073 0.000 1.069 36 E HN 0.520 nan 8.360 nan 0.000 0.399 37 K N 5.258 125.610 120.400 -0.081 0.000 2.205 37 K HA 0.316 4.636 4.320 0.000 0.000 0.279 37 K C -1.006 175.575 176.600 -0.030 0.000 1.027 37 K CA -0.448 55.804 56.287 -0.058 0.000 0.932 37 K CB 0.546 33.014 32.500 -0.052 0.000 1.032 37 K HN 0.502 nan 8.250 nan 0.000 0.466 38 L N 3.523 124.730 121.223 -0.027 0.000 2.362 38 L HA 0.351 4.691 4.340 0.000 0.000 0.275 38 L C -0.652 176.211 176.870 -0.012 0.000 0.998 38 L CA -1.235 53.597 54.840 -0.014 0.000 0.820 38 L CB 1.842 43.895 42.059 -0.009 0.000 1.270 38 L HN 0.720 nan 8.230 nan 0.000 0.415 39 D N 1.780 122.175 120.400 -0.008 0.000 2.348 39 D HA 0.151 4.791 4.640 0.000 0.000 0.249 39 D C -0.014 176.284 176.300 -0.004 0.000 1.110 39 D CA -0.505 53.491 54.000 -0.007 0.000 0.967 39 D CB 1.258 42.054 40.800 -0.007 0.000 1.139 39 D HN 0.286 nan 8.370 nan 0.000 0.466 40 K N 0.039 120.436 120.400 -0.004 0.000 2.491 40 K HA 0.135 4.455 4.320 0.000 0.000 0.279 40 K C 0.964 177.561 176.600 -0.005 0.000 1.026 40 K CA 1.002 57.287 56.287 -0.003 0.000 1.070 40 K CB -0.082 32.415 32.500 -0.004 0.000 0.887 40 K HN 0.627 nan 8.250 nan 0.000 0.481 41 G N 2.906 111.704 108.800 -0.004 0.000 2.234 41 G HA2 -0.257 3.704 3.960 0.000 0.000 0.235 41 G HA3 -0.257 3.704 3.960 0.000 0.000 0.235 41 G C -0.286 174.612 174.900 -0.004 0.000 0.997 41 G CA 0.121 45.216 45.100 -0.008 0.000 0.623 41 G HN 0.677 nan 8.290 nan 0.000 0.514 42 E N 0.153 120.352 120.200 -0.001 0.000 2.383 42 E HA 0.480 4.831 4.350 0.000 0.000 0.264 42 E C -0.098 176.507 176.600 0.007 0.000 1.050 42 E CA -0.130 56.270 56.400 0.001 0.000 0.896 42 E CB 1.901 31.601 29.700 -0.000 0.000 0.982 42 E HN 0.187 nan 8.360 nan 0.000 0.424 43 V N 3.238 123.156 119.914 0.007 0.000 2.604 43 V HA 0.357 4.477 4.120 0.000 0.000 0.305 43 V C -0.695 175.404 176.094 0.009 0.000 1.043 43 V CA -0.892 61.418 62.300 0.015 0.000 0.888 43 V CB 1.599 33.433 31.823 0.018 0.000 0.995 43 V HN 0.427 nan 8.190 nan 0.000 0.429 44 L N 5.351 126.582 121.223 0.014 0.000 2.346 44 L HA 0.705 5.045 4.340 0.000 0.000 0.276 44 L C -0.836 176.041 176.870 0.012 0.000 1.006 44 L CA -0.043 54.800 54.840 0.005 0.000 0.817 44 L CB 1.640 43.701 42.059 0.003 0.000 1.272 44 L HN 0.574 nan 8.230 nan 0.000 0.421 45 I N 4.942 125.506 120.570 -0.010 0.000 2.411 45 I HA 0.706 4.876 4.170 0.000 0.000 0.284 45 I C -0.507 175.596 176.117 -0.024 0.000 1.012 45 I CA -0.401 60.894 61.300 -0.008 0.000 1.119 45 I CB 1.649 39.591 38.000 -0.096 0.000 1.261 45 I HN 0.721 nan 8.210 nan 0.000 0.448 46 A N 6.014 128.850 122.820 0.028 0.000 2.374 46 A HA 0.681 5.001 4.320 0.000 0.000 0.305 46 A C -0.829 176.735 177.584 -0.034 0.000 1.053 46 A CA -0.561 51.462 52.037 -0.023 0.000 0.726 46 A CB 1.517 20.483 19.000 -0.056 0.000 1.229 46 A HN 0.672 nan 8.150 nan 0.000 0.431 47 Q N 0.447 120.225 119.800 -0.037 0.000 2.221 47 Q HA 0.535 4.875 4.340 0.000 0.000 0.242 47 Q C -1.232 174.668 176.000 -0.167 0.000 0.940 47 Q CA -0.425 55.374 55.803 -0.007 0.000 0.896 47 Q CB 1.243 30.025 28.738 0.073 0.000 1.226 47 Q HN 0.660 nan 8.270 nan 0.000 0.463 48 F N 0.788 120.790 119.950 0.087 0.000 2.429 48 F HA 0.224 4.751 4.527 0.000 0.000 0.348 48 F C 1.019 176.854 175.800 0.059 0.000 1.109 48 F CA 0.122 58.163 58.000 0.067 0.000 1.232 48 F CB 0.976 40.003 39.000 0.045 0.000 1.157 48 F HN 0.475 nan 8.300 nan 0.000 0.564 49 T N -1.840 112.848 114.554 0.224 0.000 2.696 49 T HA 0.256 4.606 4.350 0.000 0.000 0.291 49 T C 0.731 175.469 174.700 0.063 0.000 1.095 49 T CA -0.745 61.428 62.100 0.120 0.000 1.026 49 T CB 1.346 70.274 68.868 0.101 0.000 1.390 49 T HN 0.633 nan 8.240 nan 0.000 0.513 50 E N -0.434 119.745 120.200 -0.036 0.000 2.160 50 E HA -0.212 4.138 4.350 0.000 0.000 0.195 50 E C 1.280 177.703 176.600 -0.296 0.000 0.991 50 E CA 1.524 57.810 56.400 -0.190 0.000 0.810 50 E CB -0.164 29.346 29.700 -0.316 0.000 0.742 50 E HN 0.757 nan 8.360 nan 0.000 0.466 51 H N -1.657 117.407 119.070 -0.010 0.000 2.595 51 H HA 0.182 4.738 4.556 0.000 0.000 0.265 51 H C -0.282 175.053 175.328 0.011 0.000 0.953 51 H CA 0.649 56.652 56.048 -0.075 0.000 1.197 51 H CB 0.991 30.613 29.762 -0.233 0.000 1.438 51 H HN -0.117 nan 8.280 nan 0.000 0.531 52 T N -0.119 114.563 114.554 0.212 0.000 2.847 52 T HA 0.226 4.576 4.350 0.000 0.000 0.291 52 T C 0.430 175.332 174.700 0.336 0.000 0.998 52 T CA -0.514 61.774 62.100 0.313 0.000 0.967 52 T CB 1.453 70.513 68.868 0.320 0.000 0.954 52 T HN 0.271 nan 8.240 nan 0.000 0.441 53 S N 0.787 116.683 115.700 0.326 0.000 2.666 53 S HA 0.656 5.126 4.470 0.000 0.000 0.239 53 S C 0.347 175.144 174.600 0.328 0.000 1.031 53 S CA -0.275 58.106 58.200 0.302 0.000 1.015 53 S CB 0.519 63.800 63.200 0.136 0.000 0.981 53 S HN 0.935 nan 8.310 nan 0.000 0.547 54 A N 0.948 124.000 122.820 0.387 0.000 2.513 54 A HA 0.725 5.045 4.320 0.000 0.000 0.296 54 A C -1.261 176.463 177.584 0.233 0.000 1.052 54 A CA -0.632 51.617 52.037 0.352 0.000 0.714 54 A CB 0.891 20.015 19.000 0.207 0.000 1.279 54 A HN 0.385 nan 8.150 nan 0.000 0.397 55 I N 1.676 122.356 120.570 0.184 0.000 2.441 55 I HA 0.500 4.670 4.170 0.000 0.000 0.295 55 I C 0.037 176.150 176.117 -0.005 0.000 0.994 55 I CA -0.542 60.764 61.300 0.010 0.000 1.144 55 I CB 2.153 40.088 38.000 -0.108 0.000 1.314 55 I HN 0.682 nan 8.210 nan 0.000 0.445 56 K N 5.250 125.598 120.400 -0.087 0.000 2.324 56 K HA 0.703 5.023 4.320 0.000 0.000 0.253 56 K C -1.736 174.792 176.600 -0.119 0.000 0.932 56 K CA -0.569 55.663 56.287 -0.090 0.000 0.799 56 K CB 2.250 34.674 32.500 -0.127 0.000 1.154 56 K HN 0.379 nan 8.250 nan 0.000 0.425 57 V N 4.524 124.393 119.914 -0.074 0.000 2.409 57 V HA 0.444 4.564 4.120 0.000 0.000 0.291 57 V C -0.512 175.548 176.094 -0.056 0.000 1.020 57 V CA -0.800 61.459 62.300 -0.069 0.000 0.848 57 V CB 1.428 33.225 31.823 -0.044 0.000 0.990 57 V HN 0.740 nan 8.190 nan 0.000 0.430 58 R N 2.952 123.413 120.500 -0.066 0.000 2.387 58 R HA 0.752 5.092 4.340 0.000 0.000 0.314 58 R C 0.332 176.612 176.300 -0.032 0.000 0.958 58 R CA 0.306 56.379 56.100 -0.045 0.000 0.846 58 R CB 1.828 32.096 30.300 -0.055 0.000 1.147 58 R HN 1.124 nan 8.270 nan 0.000 0.447 59 G N 1.864 110.654 108.800 -0.017 0.000 2.541 59 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 59 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 59 G C -1.205 173.696 174.900 0.000 0.000 1.286 59 G CA -1.033 44.061 45.100 -0.009 0.000 0.894 59 G HN 0.495 nan 8.290 nan 0.000 0.575 60 K N 0.472 120.876 120.400 0.008 0.000 2.336 60 K HA 0.544 4.865 4.320 0.000 0.000 0.290 60 K C 0.404 177.023 176.600 0.032 0.000 1.067 60 K CA 0.696 56.996 56.287 0.021 0.000 0.962 60 K CB -0.082 32.431 32.500 0.022 0.000 1.008 60 K HN 1.304 nan 8.250 nan 0.000 0.467 61 A N 4.069 126.915 122.820 0.043 0.000 2.587 61 A HA 0.357 4.677 4.320 0.000 0.000 0.293 61 A C -2.119 175.532 177.584 0.112 0.000 1.087 61 A CA -0.719 51.360 52.037 0.069 0.000 0.692 61 A CB 0.823 19.845 19.000 0.038 0.000 1.291 61 A HN 0.668 nan 8.150 nan 0.000 0.407 62 Y N 1.150 121.449 120.300 -0.001 0.000 2.335 62 Y HA 0.686 5.236 4.550 0.000 0.000 0.339 62 Y C -0.613 175.290 175.900 0.005 0.000 0.987 62 Y CA -0.434 57.668 58.100 0.003 0.000 1.140 62 Y CB 0.825 39.288 38.460 0.005 0.000 1.173 62 Y HN 0.517 nan 8.280 nan 0.000 0.486 63 I N 5.967 126.408 120.570 -0.214 0.000 2.474 63 I HA 0.369 4.539 4.170 0.000 0.000 0.294 63 I C -0.826 175.185 176.117 -0.176 0.000 1.005 63 I CA -0.762 60.465 61.300 -0.121 0.000 1.113 63 I CB 1.913 39.862 38.000 -0.084 0.000 1.289 63 I HN 0.503 nan 8.210 nan 0.000 0.436 64 Q N 3.960 123.720 119.800 -0.067 0.000 2.342 64 Q HA 0.654 4.994 4.340 0.000 0.000 0.267 64 Q C -0.518 175.427 176.000 -0.091 0.000 1.038 64 Q CA -0.766 54.996 55.803 -0.069 0.000 0.832 64 Q CB 2.714 31.458 28.738 0.011 0.000 1.323 64 Q HN 0.785 nan 8.270 nan 0.000 0.448 65 T N -2.570 111.905 114.554 -0.132 0.000 2.804 65 T HA 0.370 4.721 4.350 0.000 0.000 0.290 65 T C 0.564 175.105 174.700 -0.264 0.000 1.099 65 T CA -0.894 61.072 62.100 -0.224 0.000 1.011 65 T CB 1.406 70.149 68.868 -0.207 0.000 1.291 65 T HN 0.650 nan 8.240 nan 0.000 0.523 66 R N -0.507 119.754 120.500 -0.398 0.000 2.185 66 R HA -0.163 4.178 4.340 0.000 0.000 0.247 66 R C 1.405 177.617 176.300 -0.145 0.000 1.159 66 R CA 1.805 57.714 56.100 -0.318 0.000 0.988 66 R CB -0.388 29.693 30.300 -0.365 0.000 0.871 66 R HN 0.657 nan 8.270 nan 0.000 0.458 67 H N -1.612 117.420 119.070 -0.063 0.000 2.539 67 H HA 0.327 4.883 4.556 0.000 0.000 0.269 67 H C 1.063 176.363 175.328 -0.046 0.000 0.980 67 H CA 0.759 56.779 56.048 -0.047 0.000 1.152 67 H CB 0.667 30.404 29.762 -0.041 0.000 1.407 67 H HN 0.453 nan 8.280 nan 0.000 0.564 68 G N 0.086 108.899 108.800 0.023 0.000 2.306 68 G HA2 -0.068 3.892 3.960 0.000 0.000 0.262 68 G HA3 -0.068 3.892 3.960 0.000 0.000 0.262 68 G C -0.854 174.013 174.900 -0.055 0.000 1.263 68 G CA -0.431 44.665 45.100 -0.006 0.000 1.088 68 G HN 0.372 nan 8.290 nan 0.000 0.489 69 V N -1.534 118.329 119.914 -0.086 0.000 2.532 69 V HA 0.913 5.033 4.120 0.000 0.000 0.295 69 V C 0.176 176.162 176.094 -0.180 0.000 1.041 69 V CA -0.760 61.422 62.300 -0.197 0.000 0.926 69 V CB 1.449 33.091 31.823 -0.303 0.000 0.992 69 V HN 1.440 nan 8.190 nan 0.000 0.457 70 I N 1.740 122.172 120.570 -0.230 0.000 2.894 70 I HA 0.599 4.769 4.170 0.000 0.000 0.302 70 I C -0.607 175.389 176.117 -0.202 0.000 1.188 70 I CA -0.321 60.883 61.300 -0.159 0.000 1.014 70 I CB 2.570 40.522 38.000 -0.080 0.000 1.242 70 I HN 0.880 nan 8.210 nan 0.000 0.430 71 E N 3.363 123.491 120.200 -0.120 0.000 2.176 71 E HA 0.459 4.809 4.350 0.000 0.000 0.267 71 E C -1.086 175.498 176.600 -0.026 0.000 0.893 71 E CA -0.695 55.664 56.400 -0.069 0.000 0.761 71 E CB 1.587 31.278 29.700 -0.015 0.000 1.133 71 E HN 0.589 nan 8.360 nan 0.000 0.409 72 S N 2.620 118.312 115.700 -0.013 0.000 2.562 72 S HA 0.384 4.854 4.470 0.000 0.000 0.275 72 S C -0.131 174.474 174.600 0.009 0.000 1.281 72 S CA -0.833 57.365 58.200 -0.003 0.000 1.045 72 S CB 1.335 64.531 63.200 -0.007 0.000 0.962 72 S HN 0.430 nan 8.310 nan 0.000 0.503 73 E N 0.550 120.754 120.200 0.007 0.000 2.222 73 E HA 0.570 4.920 4.350 0.000 0.000 0.267 73 E C 0.305 176.910 176.600 0.007 0.000 0.884 73 E CA -0.843 55.563 56.400 0.011 0.000 0.764 73 E CB 1.896 31.603 29.700 0.011 0.000 1.169 73 E HN 0.804 nan 8.360 nan 0.000 0.413 74 G N 2.087 110.891 108.800 0.008 0.000 2.580 74 G HA2 0.141 4.101 3.960 0.000 0.000 0.278 74 G HA3 0.141 4.101 3.960 0.000 0.000 0.278 74 G C 0.046 174.949 174.900 0.005 0.000 1.212 74 G CA -0.597 44.505 45.100 0.004 0.000 0.939 74 G HN 0.270 nan 8.290 nan 0.000 0.513 75 K N 0.000 120.403 120.400 0.004 0.000 2.780 75 K HA 0.000 4.320 4.320 0.000 0.000 0.191 75 K CA 0.000 56.290 56.287 0.005 0.000 0.838 75 K CB 0.000 32.503 32.500 0.005 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543