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 1utd_1_J DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.731 174.700 0.051 0.000 0.000 5 T CA 0.000 62.127 62.100 0.044 0.000 0.000 5 T CB 0.000 68.885 68.868 0.028 0.000 0.000 6 N N 0.770 119.506 118.700 0.060 0.000 2.236 6 N HA 0.319 5.059 4.740 0.001 0.000 0.196 6 N C 0.127 175.697 175.510 0.101 0.000 1.114 6 N CA -0.196 52.895 53.050 0.070 0.000 0.859 6 N CB 0.493 39.012 38.487 0.053 0.000 0.982 6 N HN 0.303 nan 8.380 nan 0.000 0.493 7 S N 0.500 116.271 115.700 0.119 0.000 2.572 7 S HA -0.043 4.427 4.470 0.001 0.000 0.267 7 S C 0.055 174.779 174.600 0.207 0.000 1.361 7 S CA -0.181 58.114 58.200 0.159 0.000 1.009 7 S CB 0.477 63.795 63.200 0.196 0.000 0.888 7 S HN 0.201 nan 8.310 nan 0.000 0.553 8 D N 0.585 121.112 120.400 0.211 0.000 2.364 8 D HA 0.303 4.943 4.640 0.001 0.000 0.236 8 D C -0.320 176.103 176.300 0.205 0.000 1.221 8 D CA 0.732 54.829 54.000 0.162 0.000 0.891 8 D CB 0.323 41.225 40.800 0.170 0.000 1.190 8 D HN 0.399 nan 8.370 nan 0.000 0.449 9 F N -1.589 118.354 119.950 -0.012 0.000 2.626 9 F HA 0.534 5.062 4.527 0.001 0.000 0.311 9 F C -0.889 174.829 175.800 -0.135 0.000 1.088 9 F CA -1.242 56.686 58.000 -0.120 0.000 0.949 9 F CB 0.870 39.824 39.000 -0.076 0.000 1.322 9 F HN 0.083 nan 8.300 nan 0.000 0.461 10 V N 0.193 120.084 119.914 -0.038 0.000 2.715 10 V HA 0.876 4.997 4.120 0.001 0.000 0.310 10 V C -1.146 175.012 176.094 0.105 0.000 1.054 10 V CA -1.036 61.225 62.300 -0.064 0.000 0.928 10 V CB 1.332 33.070 31.823 -0.141 0.000 1.007 10 V HN 0.850 nan 8.190 nan 0.000 0.437 11 V N 5.191 125.159 119.914 0.090 0.000 2.398 11 V HA 0.566 4.686 4.120 0.001 0.000 0.286 11 V C -0.232 175.896 176.094 0.057 0.000 1.026 11 V CA -0.227 62.142 62.300 0.115 0.000 0.868 11 V CB 1.249 33.163 31.823 0.152 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.443 12 I N 4.882 125.481 120.570 0.049 0.000 2.418 12 I HA 0.468 4.638 4.170 0.001 0.000 0.287 12 I C -0.175 175.978 176.117 0.059 0.000 1.008 12 I CA -0.351 60.974 61.300 0.041 0.000 1.104 12 I CB 1.727 39.732 38.000 0.009 0.000 1.264 12 I HN 0.476 nan 8.210 nan 0.000 0.438 13 K N 5.720 126.177 120.400 0.096 0.000 2.339 13 K HA 0.727 5.048 4.320 0.001 0.000 0.264 13 K C -0.466 176.176 176.600 0.070 0.000 0.986 13 K CA -0.594 55.743 56.287 0.083 0.000 0.866 13 K CB 1.397 33.959 32.500 0.104 0.000 1.103 13 K HN 0.732 nan 8.250 nan 0.000 0.441 14 A N 5.362 128.204 122.820 0.037 0.000 2.491 14 A HA 0.165 4.485 4.320 0.001 0.000 0.261 14 A C 0.634 178.232 177.584 0.024 0.000 1.101 14 A CA -0.133 51.919 52.037 0.025 0.000 0.772 14 A CB -0.064 18.941 19.000 0.009 0.000 1.043 14 A HN 0.939 nan 8.150 nan 0.000 0.501 15 L N 1.623 122.863 121.223 0.029 0.000 2.607 15 L HA 0.203 4.543 4.340 0.001 0.000 0.228 15 L C 0.910 177.786 176.870 0.010 0.000 1.123 15 L CA 0.312 55.165 54.840 0.021 0.000 0.890 15 L CB -0.403 41.678 42.059 0.037 0.000 1.103 15 L HN 0.961 nan 8.230 nan 0.000 0.468 16 E N -2.032 118.172 120.200 0.007 0.000 2.454 16 E HA 0.268 4.618 4.350 0.001 0.000 0.279 16 E C -1.471 175.128 176.600 -0.002 0.000 1.029 16 E CA -0.979 55.422 56.400 0.002 0.000 0.831 16 E CB 1.107 30.809 29.700 0.002 0.000 1.405 16 E HN -0.225 nan 8.360 nan 0.000 0.463 17 D N -0.130 120.268 120.400 -0.004 0.000 2.399 17 D HA 0.333 4.973 4.640 0.001 0.000 0.241 17 D C 0.882 177.176 176.300 -0.011 0.000 1.133 17 D CA 1.735 55.730 54.000 -0.007 0.000 0.890 17 D CB 1.013 41.809 40.800 -0.007 0.000 1.201 17 D HN 0.846 nan 8.370 nan 0.000 0.432 18 G N 0.481 109.272 108.800 -0.015 0.000 2.137 18 G HA2 -0.233 3.727 3.960 0.001 0.000 0.237 18 G HA3 -0.233 3.727 3.960 0.001 0.000 0.237 18 G C 0.239 175.122 174.900 -0.028 0.000 1.002 18 G CA -0.013 45.074 45.100 -0.022 0.000 0.702 18 G HN 0.467 nan 8.290 nan 0.000 0.515 19 V N 1.310 121.209 119.914 -0.025 0.000 2.572 19 V HA 0.234 4.355 4.120 0.001 0.000 0.291 19 V C 0.421 176.486 176.094 -0.049 0.000 1.039 19 V CA -0.331 61.950 62.300 -0.031 0.000 1.055 19 V CB 1.113 32.925 31.823 -0.018 0.000 0.969 19 V HN 0.415 nan 8.190 nan 0.000 0.482 20 N N 3.771 122.430 118.700 -0.070 0.000 2.424 20 N HA 0.370 5.110 4.740 0.001 0.000 0.271 20 N C -0.853 174.586 175.510 -0.118 0.000 0.985 20 N CA -0.333 52.653 53.050 -0.106 0.000 0.921 20 N CB 2.102 40.509 38.487 -0.134 0.000 1.149 20 N HN 0.374 nan 8.380 nan 0.000 0.492 21 V N 4.225 124.072 119.914 -0.112 0.000 2.333 21 V HA 0.425 4.545 4.120 0.001 0.000 0.274 21 V C 0.408 176.412 176.094 -0.151 0.000 1.028 21 V CA -0.570 61.666 62.300 -0.106 0.000 0.851 21 V CB 0.457 32.246 31.823 -0.056 0.000 1.000 21 V HN 0.474 nan 8.190 nan 0.000 0.456 22 I N 4.096 124.538 120.570 -0.213 0.000 2.339 22 I HA 0.564 4.735 4.170 0.001 0.000 0.290 22 I C 0.911 176.895 176.117 -0.221 0.000 0.994 22 I CA -0.281 60.824 61.300 -0.325 0.000 1.191 22 I CB 1.720 39.344 38.000 -0.627 0.000 1.343 22 I HN 0.661 nan 8.210 nan 0.000 0.458 23 G N 6.741 115.406 108.800 -0.225 0.000 2.325 23 G HA2 0.599 4.559 3.960 0.001 0.000 0.298 23 G HA3 0.599 4.559 3.960 0.001 0.000 0.298 23 G C -0.819 174.025 174.900 -0.093 0.000 1.134 23 G CA -0.366 44.631 45.100 -0.171 0.000 0.876 23 G HN 0.307 nan 8.290 nan 0.000 0.452 24 L N 1.846 123.183 121.223 0.191 0.000 2.309 24 L HA 0.387 4.727 4.340 0.001 0.000 0.282 24 L C 1.205 178.305 176.870 0.384 0.000 1.036 24 L CA -0.498 54.538 54.840 0.326 0.000 0.806 24 L CB 1.774 44.012 42.059 0.297 0.000 1.220 24 L HN 0.664 nan 8.230 nan 0.000 0.429 25 T N 0.176 114.958 114.554 0.380 0.000 2.902 25 T HA 0.175 4.526 4.350 0.001 0.000 0.301 25 T C 0.325 175.124 174.700 0.165 0.000 1.012 25 T CA -0.599 61.674 62.100 0.288 0.000 1.151 25 T CB 0.306 69.292 68.868 0.197 0.000 0.946 25 T HN 0.566 nan 8.240 nan 0.000 0.542 26 R N 1.811 122.380 120.500 0.114 0.000 2.491 26 R HA 0.506 4.847 4.340 0.001 0.000 0.283 26 R C 0.763 177.074 176.300 0.019 0.000 1.072 26 R CA 0.943 57.072 56.100 0.050 0.000 1.048 26 R CB -0.343 29.960 30.300 0.005 0.000 0.983 26 R HN 1.176 nan 8.270 nan 0.000 0.450 27 G N 1.257 110.063 108.800 0.011 0.000 2.316 27 G HA2 0.015 3.976 3.960 0.001 0.000 0.349 27 G HA3 0.015 3.976 3.960 0.001 0.000 0.349 27 G C 0.018 174.922 174.900 0.006 0.000 1.274 27 G CA -0.197 44.904 45.100 0.000 0.000 1.018 27 G HN 0.683 nan 8.290 nan 0.000 0.486 28 A N -0.907 121.914 122.820 0.002 0.000 1.969 28 A HA 0.255 4.575 4.320 0.001 0.000 0.218 28 A C 0.846 178.434 177.584 0.005 0.000 1.169 28 A CA 2.279 54.317 52.037 0.002 0.000 0.635 28 A CB -0.344 18.656 19.000 -0.001 0.000 0.810 28 A HN 0.620 nan 8.150 nan 0.000 0.445 29 D N -0.285 120.121 120.400 0.011 0.000 2.181 29 D HA 0.466 5.107 4.640 0.001 0.000 0.248 29 D C -0.847 175.467 176.300 0.023 0.000 1.020 29 D CA 0.220 54.227 54.000 0.011 0.000 0.891 29 D CB 1.381 42.187 40.800 0.011 0.000 1.187 29 D HN -0.031 nan 8.370 nan 0.000 0.443 30 T N 2.225 116.785 114.554 0.011 0.000 2.833 30 T HA 0.571 4.921 4.350 0.001 0.000 0.297 30 T C 0.057 174.740 174.700 -0.030 0.000 1.015 30 T CA -0.876 61.236 62.100 0.020 0.000 0.963 30 T CB 0.905 69.784 68.868 0.018 0.000 0.955 30 T HN 0.351 nan 8.240 nan 0.000 0.449 31 R N 1.056 121.557 120.500 0.003 0.000 2.781 31 R HA 0.703 5.043 4.340 0.001 0.000 0.269 31 R C -1.467 174.877 176.300 0.073 0.000 1.025 31 R CA -1.153 54.885 56.100 -0.104 0.000 0.914 31 R CB 0.812 31.073 30.300 -0.064 0.000 1.236 31 R HN 0.189 nan 8.270 nan 0.000 0.465 32 F N 2.031 122.009 119.950 0.047 0.000 2.456 32 F HA 0.217 4.744 4.527 0.001 0.000 0.358 32 F C 1.425 177.250 175.800 0.042 0.000 1.095 32 F CA -0.722 57.279 58.000 0.002 0.000 1.216 32 F CB 0.557 39.537 39.000 -0.034 0.000 1.125 32 F HN 0.788 nan 8.300 nan 0.000 0.549 33 H N -1.091 118.141 119.070 0.270 0.000 2.750 33 H HA 0.287 4.844 4.556 0.001 0.000 0.263 33 H C -0.313 175.149 175.328 0.223 0.000 0.964 33 H CA 0.140 56.306 56.048 0.196 0.000 1.205 33 H CB 0.216 30.075 29.762 0.162 0.000 1.454 33 H HN 0.588 nan 8.280 nan 0.000 0.503 34 H N -0.338 118.559 119.070 -0.287 0.000 3.085 34 H HA 0.483 5.039 4.556 0.001 0.000 0.356 34 H C -1.652 173.566 175.328 -0.184 0.000 1.178 34 H CA -0.740 55.217 56.048 -0.153 0.000 1.214 34 H CB 2.066 31.775 29.762 -0.090 0.000 1.881 34 H HN 0.163 nan 8.280 nan 0.000 0.538 35 S N 3.217 118.464 115.700 -0.754 0.000 2.596 35 S HA 0.322 4.793 4.470 0.001 0.000 0.318 35 S C -1.007 173.223 174.600 -0.618 0.000 1.097 35 S CA -0.675 57.204 58.200 -0.536 0.000 1.080 35 S CB 0.820 63.818 63.200 -0.337 0.000 0.991 35 S HN 0.616 nan 8.310 nan 0.000 0.471 36 E N 3.750 123.786 120.200 -0.274 0.000 2.115 36 E HA 0.303 4.653 4.350 0.001 0.000 0.282 36 E C -0.810 175.745 176.600 -0.076 0.000 0.987 36 E CA -0.263 56.095 56.400 -0.070 0.000 0.797 36 E CB 0.586 30.343 29.700 0.095 0.000 1.086 36 E HN 0.486 nan 8.360 nan 0.000 0.397 37 K N 4.307 124.668 120.400 -0.064 0.000 2.258 37 K HA 0.340 4.661 4.320 0.001 0.000 0.284 37 K C -0.462 176.123 176.600 -0.025 0.000 1.051 37 K CA -0.330 55.926 56.287 -0.051 0.000 0.923 37 K CB 0.806 33.277 32.500 -0.049 0.000 1.046 37 K HN 0.462 nan 8.250 nan 0.000 0.474 38 L N 3.140 124.349 121.223 -0.023 0.000 2.322 38 L HA 0.349 4.690 4.340 0.001 0.000 0.281 38 L C -0.216 176.648 176.870 -0.011 0.000 1.014 38 L CA -0.955 53.878 54.840 -0.012 0.000 0.815 38 L CB 1.567 43.621 42.059 -0.009 0.000 1.247 38 L HN 0.553 nan 8.230 nan 0.000 0.421 39 D N 1.753 122.149 120.400 -0.007 0.000 2.387 39 D HA 0.158 4.799 4.640 0.001 0.000 0.255 39 D C -0.108 176.190 176.300 -0.003 0.000 1.081 39 D CA -0.569 53.427 54.000 -0.006 0.000 0.994 39 D CB 1.376 42.172 40.800 -0.006 0.000 1.127 39 D HN 0.267 nan 8.370 nan 0.000 0.513 40 K N 0.080 120.478 120.400 -0.003 0.000 2.491 40 K HA 0.130 4.450 4.320 0.001 0.000 0.279 40 K C 0.888 177.487 176.600 -0.003 0.000 1.026 40 K CA 0.981 57.267 56.287 -0.002 0.000 1.070 40 K CB -0.163 32.335 32.500 -0.004 0.000 0.887 40 K HN 0.628 nan 8.250 nan 0.000 0.481 41 G N 2.954 111.753 108.800 -0.001 0.000 2.217 41 G HA2 -0.261 3.699 3.960 0.001 0.000 0.246 41 G HA3 -0.261 3.699 3.960 0.001 0.000 0.246 41 G C -0.219 174.680 174.900 -0.001 0.000 0.990 41 G CA 0.174 45.272 45.100 -0.005 0.000 0.627 41 G HN 0.693 nan 8.290 nan 0.000 0.522 42 E N -0.045 120.156 120.200 0.001 0.000 2.390 42 E HA 0.462 4.812 4.350 0.001 0.000 0.261 42 E C -0.214 176.392 176.600 0.010 0.000 1.076 42 E CA -0.058 56.343 56.400 0.003 0.000 0.905 42 E CB 1.826 31.526 29.700 0.001 0.000 0.984 42 E HN 0.150 nan 8.360 nan 0.000 0.427 43 V N 3.476 123.396 119.914 0.009 0.000 2.487 43 V HA 0.272 4.393 4.120 0.001 0.000 0.298 43 V C -0.783 175.317 176.094 0.011 0.000 1.028 43 V CA -0.804 61.507 62.300 0.018 0.000 0.860 43 V CB 1.516 33.352 31.823 0.021 0.000 0.991 43 V HN 0.417 nan 8.190 nan 0.000 0.427 44 L N 6.674 127.906 121.223 0.015 0.000 2.322 44 L HA 0.727 5.067 4.340 0.001 0.000 0.281 44 L C -0.834 176.044 176.870 0.013 0.000 1.014 44 L CA 0.060 54.904 54.840 0.006 0.000 0.815 44 L CB 1.478 43.539 42.059 0.003 0.000 1.247 44 L HN 0.573 nan 8.230 nan 0.000 0.421 45 I N 5.564 126.132 120.570 -0.003 0.000 2.382 45 I HA 0.708 4.879 4.170 0.001 0.000 0.285 45 I C -0.197 175.911 176.117 -0.015 0.000 1.007 45 I CA -0.155 61.148 61.300 0.005 0.000 1.142 45 I CB 1.592 39.549 38.000 -0.073 0.000 1.289 45 I HN 0.717 nan 8.210 nan 0.000 0.453 46 A N 5.935 128.764 122.820 0.016 0.000 2.343 46 A HA 0.677 4.998 4.320 0.001 0.000 0.308 46 A C -0.539 177.016 177.584 -0.048 0.000 1.092 46 A CA -0.610 51.408 52.037 -0.032 0.000 0.751 46 A CB 0.985 19.947 19.000 -0.063 0.000 1.203 46 A HN 0.660 nan 8.150 nan 0.000 0.452 47 Q N 0.650 120.433 119.800 -0.028 0.000 2.312 47 Q HA 0.439 4.779 4.340 0.001 0.000 0.236 47 Q C -1.106 174.823 176.000 -0.118 0.000 0.965 47 Q CA -0.190 55.607 55.803 -0.010 0.000 0.894 47 Q CB 0.927 29.706 28.738 0.068 0.000 1.225 47 Q HN 0.657 nan 8.270 nan 0.000 0.478 48 F N 0.826 120.835 119.950 0.098 0.000 2.429 48 F HA 0.215 4.743 4.527 0.001 0.000 0.348 48 F C 0.993 176.839 175.800 0.077 0.000 1.109 48 F CA 0.077 58.126 58.000 0.082 0.000 1.232 48 F CB 0.918 39.954 39.000 0.059 0.000 1.157 48 F HN 0.472 nan 8.300 nan 0.000 0.564 49 T N -1.998 112.719 114.554 0.272 0.000 2.778 49 T HA 0.251 4.602 4.350 0.001 0.000 0.293 49 T C 0.738 175.506 174.700 0.113 0.000 1.144 49 T CA -0.744 61.458 62.100 0.170 0.000 1.010 49 T CB 1.344 70.310 68.868 0.164 0.000 1.325 49 T HN 0.656 nan 8.240 nan 0.000 0.515 50 E N -0.272 119.958 120.200 0.050 0.000 2.187 50 E HA -0.293 4.058 4.350 0.001 0.000 0.199 50 E C 1.137 177.583 176.600 -0.257 0.000 1.004 50 E CA 1.930 58.265 56.400 -0.108 0.000 0.813 50 E CB -0.176 29.421 29.700 -0.172 0.000 0.736 50 E HN 0.766 nan 8.360 nan 0.000 0.468 51 H N -1.771 117.298 119.070 -0.002 0.000 2.729 51 H HA 0.225 4.782 4.556 0.001 0.000 0.263 51 H C -0.288 175.043 175.328 0.005 0.000 0.961 51 H CA 0.783 56.782 56.048 -0.083 0.000 1.217 51 H CB 1.120 30.742 29.762 -0.232 0.000 1.447 51 H HN -0.103 nan 8.280 nan 0.000 0.496 52 T N 0.172 114.876 114.554 0.249 0.000 2.809 52 T HA 0.218 4.569 4.350 0.001 0.000 0.296 52 T C 0.500 175.415 174.700 0.358 0.000 1.015 52 T CA -0.410 61.910 62.100 0.366 0.000 0.954 52 T CB 1.281 70.385 68.868 0.395 0.000 0.950 52 T HN 0.292 nan 8.240 nan 0.000 0.450 53 S N 1.004 116.880 115.700 0.293 0.000 2.559 53 S HA 0.659 5.130 4.470 0.001 0.000 0.226 53 S C 0.461 175.169 174.600 0.181 0.000 1.000 53 S CA -0.374 57.937 58.200 0.185 0.000 0.948 53 S CB 0.472 63.706 63.200 0.058 0.000 0.870 53 S HN 0.875 nan 8.310 nan 0.000 0.497 54 A N 0.827 123.856 122.820 0.348 0.000 2.589 54 A HA 0.770 5.090 4.320 0.001 0.000 0.296 54 A C -1.531 176.245 177.584 0.319 0.000 1.062 54 A CA -0.717 51.530 52.037 0.351 0.000 0.686 54 A CB 0.981 20.096 19.000 0.192 0.000 1.282 54 A HN 0.370 nan 8.150 nan 0.000 0.404 55 I N 1.225 121.956 120.570 0.268 0.000 2.499 55 I HA 0.418 4.589 4.170 0.001 0.000 0.288 55 I C -0.323 175.824 176.117 0.050 0.000 1.048 55 I CA -0.443 60.918 61.300 0.101 0.000 1.062 55 I CB 2.297 40.294 38.000 -0.006 0.000 1.238 55 I HN 0.690 nan 8.210 nan 0.000 0.426 56 K N 5.538 125.920 120.400 -0.030 0.000 2.244 56 K HA 0.706 5.027 4.320 0.001 0.000 0.260 56 K C -1.451 175.090 176.600 -0.098 0.000 0.951 56 K CA -0.535 55.716 56.287 -0.059 0.000 0.826 56 K CB 1.853 34.286 32.500 -0.112 0.000 1.108 56 K HN 0.371 nan 8.250 nan 0.000 0.433 57 V N 4.732 124.609 119.914 -0.063 0.000 2.417 57 V HA 0.456 4.576 4.120 0.001 0.000 0.291 57 V C -0.334 175.724 176.094 -0.059 0.000 1.024 57 V CA -0.812 61.449 62.300 -0.064 0.000 0.861 57 V CB 1.401 33.200 31.823 -0.041 0.000 0.985 57 V HN 0.730 nan 8.190 nan 0.000 0.436 58 R N 2.948 123.405 120.500 -0.071 0.000 2.480 58 R HA 0.703 5.044 4.340 0.001 0.000 0.306 58 R C 0.076 176.352 176.300 -0.040 0.000 0.958 58 R CA 0.493 56.560 56.100 -0.056 0.000 0.861 58 R CB 1.695 31.950 30.300 -0.075 0.000 1.171 58 R HN 1.138 nan 8.270 nan 0.000 0.445 59 G N 2.592 111.377 108.800 -0.024 0.000 2.479 59 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 59 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 59 G C -1.415 173.483 174.900 -0.004 0.000 1.295 59 G CA -0.894 44.198 45.100 -0.014 0.000 0.922 59 G HN 0.559 nan 8.290 nan 0.000 0.582 60 K N 0.336 120.739 120.400 0.004 0.000 2.338 60 K HA 0.596 4.916 4.320 0.001 0.000 0.290 60 K C 0.300 176.917 176.600 0.029 0.000 1.069 60 K CA 0.460 56.758 56.287 0.017 0.000 0.941 60 K CB 0.065 32.577 32.500 0.019 0.000 1.023 60 K HN 1.436 nan 8.250 nan 0.000 0.477 61 A N 4.276 127.120 122.820 0.041 0.000 2.539 61 A HA 0.350 4.671 4.320 0.001 0.000 0.296 61 A C -2.115 175.537 177.584 0.113 0.000 1.073 61 A CA -0.728 51.347 52.037 0.064 0.000 0.700 61 A CB 0.849 19.868 19.000 0.031 0.000 1.296 61 A HN 0.718 nan 8.150 nan 0.000 0.405 62 Y N 1.257 121.555 120.300 -0.002 0.000 2.328 62 Y HA 0.701 5.252 4.550 0.001 0.000 0.337 62 Y C -0.644 175.258 175.900 0.002 0.000 1.008 62 Y CA -0.483 57.618 58.100 0.001 0.000 1.129 62 Y CB 0.890 39.351 38.460 0.003 0.000 1.185 62 Y HN 0.522 nan 8.280 nan 0.000 0.476 63 I N 5.973 126.369 120.570 -0.291 0.000 2.465 63 I HA 0.354 4.525 4.170 0.001 0.000 0.291 63 I C -0.994 174.967 176.117 -0.260 0.000 1.014 63 I CA -0.732 60.462 61.300 -0.178 0.000 1.093 63 I CB 2.015 39.945 38.000 -0.116 0.000 1.267 63 I HN 0.504 nan 8.210 nan 0.000 0.431 64 Q N 4.292 124.019 119.800 -0.121 0.000 2.333 64 Q HA 0.600 4.941 4.340 0.001 0.000 0.267 64 Q C -0.510 175.423 176.000 -0.112 0.000 1.012 64 Q CA -0.720 55.020 55.803 -0.104 0.000 0.824 64 Q CB 2.716 31.449 28.738 -0.009 0.000 1.290 64 Q HN 0.775 nan 8.270 nan 0.000 0.449 65 T N -2.232 112.238 114.554 -0.141 0.000 2.831 65 T HA 0.371 4.721 4.350 0.001 0.000 0.287 65 T C 0.686 175.234 174.700 -0.254 0.000 1.070 65 T CA -0.873 61.096 62.100 -0.219 0.000 1.010 65 T CB 1.437 70.201 68.868 -0.172 0.000 1.264 65 T HN 0.654 nan 8.240 nan 0.000 0.532 66 R N -0.517 119.755 120.500 -0.379 0.000 2.185 66 R HA -0.158 4.183 4.340 0.001 0.000 0.247 66 R C 1.337 177.496 176.300 -0.234 0.000 1.159 66 R CA 1.673 57.563 56.100 -0.350 0.000 0.988 66 R CB -0.393 29.641 30.300 -0.444 0.000 0.871 66 R HN 0.661 nan 8.270 nan 0.000 0.458 67 H N -1.421 117.613 119.070 -0.061 0.000 2.539 67 H HA 0.299 4.856 4.556 0.001 0.000 0.269 67 H C 1.045 176.345 175.328 -0.046 0.000 0.980 67 H CA 0.810 56.831 56.048 -0.043 0.000 1.152 67 H CB 0.719 30.461 29.762 -0.034 0.000 1.407 67 H HN 0.467 nan 8.280 nan 0.000 0.564 68 G N -0.112 108.698 108.800 0.017 0.000 2.318 68 G HA2 -0.147 3.813 3.960 0.001 0.000 0.367 68 G HA3 -0.147 3.813 3.960 0.001 0.000 0.367 68 G C -1.244 173.618 174.900 -0.064 0.000 1.260 68 G CA -0.413 44.680 45.100 -0.012 0.000 1.055 68 G HN 0.102 nan 8.290 nan 0.000 0.484 69 V N 0.549 120.409 119.914 -0.090 0.000 2.509 69 V HA 0.726 4.847 4.120 0.001 0.000 0.284 69 V C 0.319 176.298 176.094 -0.191 0.000 1.047 69 V CA 0.030 62.200 62.300 -0.216 0.000 0.952 69 V CB 1.254 32.935 31.823 -0.237 0.000 0.988 69 V HN 0.918 nan 8.190 nan 0.000 0.469 70 I N 3.419 123.838 120.570 -0.253 0.000 2.894 70 I HA 0.529 4.700 4.170 0.001 0.000 0.302 70 I C -0.676 175.317 176.117 -0.207 0.000 1.188 70 I CA -0.139 61.062 61.300 -0.165 0.000 1.014 70 I CB 2.528 40.477 38.000 -0.085 0.000 1.242 70 I HN 0.675 nan 8.210 nan 0.000 0.430 71 E N 3.404 123.537 120.200 -0.111 0.000 2.199 71 E HA 0.508 4.859 4.350 0.001 0.000 0.265 71 E C -1.107 175.479 176.600 -0.023 0.000 0.882 71 E CA -0.677 55.688 56.400 -0.059 0.000 0.759 71 E CB 1.585 31.288 29.700 0.005 0.000 1.148 71 E HN 0.631 nan 8.360 nan 0.000 0.412 72 S N 2.647 118.340 115.700 -0.012 0.000 2.610 72 S HA 0.413 4.884 4.470 0.001 0.000 0.273 72 S C -0.129 174.475 174.600 0.007 0.000 1.274 72 S CA -0.840 57.357 58.200 -0.005 0.000 1.023 72 S CB 1.399 64.593 63.200 -0.010 0.000 0.962 72 S HN 0.434 nan 8.310 nan 0.000 0.523 73 E N 0.156 120.359 120.200 0.005 0.000 2.248 73 E HA 0.561 4.912 4.350 0.001 0.000 0.267 73 E C 0.291 176.894 176.600 0.004 0.000 0.877 73 E CA -0.997 55.408 56.400 0.009 0.000 0.759 73 E CB 1.871 31.577 29.700 0.010 0.000 1.182 73 E HN 0.785 nan 8.360 nan 0.000 0.418 74 G N 1.849 110.652 108.800 0.004 0.000 2.588 74 G HA2 0.307 4.267 3.960 0.001 0.000 0.278 74 G HA3 0.307 4.267 3.960 0.001 0.000 0.278 74 G C -0.171 174.729 174.900 0.001 0.000 1.307 74 G CA 0.126 45.226 45.100 0.000 0.000 1.016 74 G HN 0.619 nan 8.290 nan 0.000 0.503 75 K N 0.000 120.399 120.400 -0.001 0.000 0.000 75 K HA 0.000 4.321 4.320 0.001 0.000 0.000 75 K CA 0.000 56.287 56.287 0.000 0.000 0.000 75 K CB 0.000 32.501 32.500 0.002 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000