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_Q DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 0.000 174.725 174.700 0.042 0.000 0.000 5 T CA 0.000 62.119 62.100 0.032 0.000 0.000 5 T CB 0.000 68.878 68.868 0.016 0.000 0.000 6 N N 1.426 120.155 118.700 0.048 0.000 2.389 6 N HA 0.295 5.036 4.740 0.001 0.000 0.237 6 N C -0.210 175.355 175.510 0.093 0.000 1.148 6 N CA -0.216 52.873 53.050 0.064 0.000 0.854 6 N CB 0.232 38.749 38.487 0.050 0.000 1.115 6 N HN 0.333 nan 8.380 nan 0.000 0.492 7 S N -0.093 115.675 115.700 0.114 0.000 2.624 7 S HA 0.071 4.542 4.470 0.001 0.000 0.263 7 S C 0.012 174.739 174.600 0.212 0.000 1.287 7 S CA -0.459 57.832 58.200 0.152 0.000 0.990 7 S CB 1.143 64.449 63.200 0.177 0.000 0.950 7 S HN 0.252 nan 8.310 nan 0.000 0.561 8 D N 0.190 120.724 120.400 0.224 0.000 2.371 8 D HA 0.495 5.136 4.640 0.001 0.000 0.242 8 D C -0.519 175.939 176.300 0.262 0.000 1.218 8 D CA 0.091 54.200 54.000 0.183 0.000 0.945 8 D CB 0.539 41.416 40.800 0.130 0.000 1.137 8 D HN 0.355 nan 8.370 nan 0.000 0.464 9 F N -1.216 118.748 119.950 0.023 0.000 2.686 9 F HA 0.544 5.072 4.527 0.001 0.000 0.311 9 F C -1.195 174.545 175.800 -0.101 0.000 1.128 9 F CA -1.202 56.742 58.000 -0.094 0.000 0.946 9 F CB 0.587 39.545 39.000 -0.070 0.000 1.336 9 F HN 0.107 nan 8.300 nan 0.000 0.457 10 V N -0.085 119.872 119.914 0.072 0.000 2.919 10 V HA 0.910 5.031 4.120 0.001 0.000 0.316 10 V C -1.272 174.907 176.094 0.142 0.000 1.077 10 V CA -1.105 61.186 62.300 -0.017 0.000 0.977 10 V CB 1.428 33.200 31.823 -0.084 0.000 1.039 10 V HN 0.878 nan 8.190 nan 0.000 0.441 11 V N 3.878 123.834 119.914 0.069 0.000 2.459 11 V HA 0.602 4.723 4.120 0.001 0.000 0.295 11 V C -0.346 175.753 176.094 0.009 0.000 1.029 11 V CA -0.240 62.111 62.300 0.086 0.000 0.874 11 V CB 1.357 33.253 31.823 0.122 0.000 0.985 11 V HN 0.806 nan 8.190 nan 0.000 0.438 12 I N 4.732 125.315 120.570 0.022 0.000 2.499 12 I HA 0.517 4.687 4.170 0.001 0.000 0.288 12 I C -0.414 175.732 176.117 0.048 0.000 1.048 12 I CA -0.491 60.818 61.300 0.014 0.000 1.062 12 I CB 1.930 39.926 38.000 -0.007 0.000 1.238 12 I HN 0.463 nan 8.210 nan 0.000 0.426 13 K N 5.353 125.807 120.400 0.090 0.000 2.413 13 K HA 0.775 5.096 4.320 0.001 0.000 0.257 13 K C -0.663 175.990 176.600 0.087 0.000 0.946 13 K CA -0.539 55.810 56.287 0.103 0.000 0.823 13 K CB 1.699 34.300 32.500 0.168 0.000 1.109 13 K HN 0.758 nan 8.250 nan 0.000 0.427 14 A N 4.792 127.642 122.820 0.049 0.000 2.440 14 A HA 0.240 4.561 4.320 0.001 0.000 0.251 14 A C 0.502 178.108 177.584 0.036 0.000 1.089 14 A CA -0.226 51.833 52.037 0.036 0.000 0.779 14 A CB 0.038 19.049 19.000 0.017 0.000 1.022 14 A HN 0.905 nan 8.150 nan 0.000 0.492 15 L N 1.143 122.387 121.223 0.035 0.000 2.693 15 L HA 0.251 4.591 4.340 0.001 0.000 0.235 15 L C 0.627 177.505 176.870 0.014 0.000 1.127 15 L CA 0.178 55.033 54.840 0.025 0.000 0.914 15 L CB -0.369 41.711 42.059 0.034 0.000 1.193 15 L HN 0.961 nan 8.230 nan 0.000 0.502 16 E N -2.347 117.860 120.200 0.013 0.000 2.445 16 E HA 0.332 4.683 4.350 0.001 0.000 0.279 16 E C -1.519 175.083 176.600 0.004 0.000 1.018 16 E CA -0.984 55.420 56.400 0.007 0.000 0.816 16 E CB 1.092 30.796 29.700 0.007 0.000 1.356 16 E HN -0.243 nan 8.360 nan 0.000 0.462 17 D N -0.349 120.052 120.400 0.002 0.000 2.358 17 D HA 0.341 4.981 4.640 0.001 0.000 0.244 17 D C 0.883 177.181 176.300 -0.003 0.000 1.163 17 D CA 1.305 55.304 54.000 -0.001 0.000 0.945 17 D CB 0.978 41.778 40.800 -0.001 0.000 1.152 17 D HN 0.837 nan 8.370 nan 0.000 0.451 18 G N -0.153 108.643 108.800 -0.007 0.000 2.225 18 G HA2 -0.249 3.712 3.960 0.001 0.000 0.267 18 G HA3 -0.249 3.712 3.960 0.001 0.000 0.267 18 G C 0.372 175.263 174.900 -0.016 0.000 1.024 18 G CA 0.263 45.356 45.100 -0.012 0.000 0.784 18 G HN 0.422 nan 8.290 nan 0.000 0.507 19 V N 0.673 120.578 119.914 -0.015 0.000 2.763 19 V HA 0.126 4.247 4.120 0.001 0.000 0.306 19 V C 0.830 176.900 176.094 -0.040 0.000 1.059 19 V CA 0.048 62.335 62.300 -0.021 0.000 1.138 19 V CB 1.133 32.949 31.823 -0.011 0.000 0.940 19 V HN 0.457 nan 8.190 nan 0.000 0.489 20 N N 3.097 121.763 118.700 -0.057 0.000 2.417 20 N HA 0.389 5.130 4.740 0.001 0.000 0.274 20 N C -1.144 174.297 175.510 -0.115 0.000 0.987 20 N CA -0.347 52.645 53.050 -0.098 0.000 0.912 20 N CB 2.090 40.508 38.487 -0.115 0.000 1.177 20 N HN 0.368 nan 8.380 nan 0.000 0.490 21 V N 5.066 124.906 119.914 -0.123 0.000 2.328 21 V HA 0.431 4.552 4.120 0.001 0.000 0.278 21 V C 0.194 176.172 176.094 -0.194 0.000 1.021 21 V CA -0.500 61.725 62.300 -0.125 0.000 0.838 21 V CB 0.854 32.632 31.823 -0.074 0.000 0.999 21 V HN 0.484 nan 8.190 nan 0.000 0.447 22 I N 4.220 124.629 120.570 -0.269 0.000 2.354 22 I HA 0.526 4.697 4.170 0.001 0.000 0.292 22 I C 0.946 176.872 176.117 -0.319 0.000 0.989 22 I CA -0.394 60.650 61.300 -0.427 0.000 1.188 22 I CB 1.693 39.232 38.000 -0.768 0.000 1.342 22 I HN 0.645 nan 8.210 nan 0.000 0.457 23 G N 6.660 115.263 108.800 -0.329 0.000 2.355 23 G HA2 0.525 4.486 3.960 0.001 0.000 0.276 23 G HA3 0.525 4.486 3.960 0.001 0.000 0.276 23 G C -0.662 174.101 174.900 -0.228 0.000 1.198 23 G CA -0.303 44.632 45.100 -0.275 0.000 0.876 23 G HN 0.257 nan 8.290 nan 0.000 0.478 24 L N 1.551 122.802 121.223 0.047 0.000 2.360 24 L HA 0.459 4.800 4.340 0.001 0.000 0.271 24 L C 1.228 178.293 176.870 0.324 0.000 1.057 24 L CA -0.552 54.410 54.840 0.203 0.000 0.803 24 L CB 1.700 43.885 42.059 0.210 0.000 1.207 24 L HN 0.647 nan 8.230 nan 0.000 0.445 25 T N -0.388 114.370 114.554 0.341 0.000 2.884 25 T HA 0.335 4.686 4.350 0.001 0.000 0.298 25 T C 0.317 175.137 174.700 0.200 0.000 0.998 25 T CA -0.739 61.555 62.100 0.324 0.000 1.124 25 T CB 0.459 69.474 68.868 0.244 0.000 0.931 25 T HN 0.523 nan 8.240 nan 0.000 0.531 26 R N 1.543 122.139 120.500 0.160 0.000 2.590 26 R HA 0.470 4.811 4.340 0.001 0.000 0.274 26 R C 0.939 177.274 176.300 0.058 0.000 1.061 26 R CA 1.257 57.410 56.100 0.088 0.000 1.081 26 R CB -0.463 29.863 30.300 0.043 0.000 0.984 26 R HN 1.174 nan 8.270 nan 0.000 0.448 27 G N 1.485 110.309 108.800 0.041 0.000 2.337 27 G HA2 -0.127 3.834 3.960 0.001 0.000 0.197 27 G HA3 -0.127 3.834 3.960 0.001 0.000 0.197 27 G C 0.250 175.168 174.900 0.030 0.000 1.238 27 G CA -0.038 45.079 45.100 0.027 0.000 1.119 27 G HN 0.734 nan 8.290 nan 0.000 0.514 28 A N -0.676 122.159 122.820 0.025 0.000 1.933 28 A HA 0.273 4.594 4.320 0.001 0.000 0.218 28 A C 1.110 178.712 177.584 0.030 0.000 1.175 28 A CA 2.618 54.668 52.037 0.023 0.000 0.628 28 A CB -0.388 18.623 19.000 0.017 0.000 0.814 28 A HN 0.780 nan 8.150 nan 0.000 0.444 29 D N -0.873 119.550 120.400 0.039 0.000 2.175 29 D HA 0.467 5.108 4.640 0.001 0.000 0.248 29 D C -0.870 175.469 176.300 0.065 0.000 1.047 29 D CA 0.177 54.203 54.000 0.044 0.000 0.883 29 D CB 1.165 41.992 40.800 0.045 0.000 1.180 29 D HN -0.030 nan 8.370 nan 0.000 0.438 30 T N 3.909 118.499 114.554 0.061 0.000 3.332 30 T HA 0.286 4.637 4.350 0.001 0.000 0.385 30 T C 0.268 175.019 174.700 0.085 0.000 1.695 30 T CA -0.712 61.440 62.100 0.087 0.000 1.397 30 T CB 0.078 68.991 68.868 0.074 0.000 1.100 30 T HN 0.337 nan 8.240 nan 0.000 0.669 31 R N 0.289 120.857 120.500 0.112 0.000 2.893 31 R HA 0.695 5.035 4.340 0.001 0.000 0.245 31 R C -1.042 175.426 176.300 0.280 0.000 1.192 31 R CA -0.847 55.304 56.100 0.087 0.000 1.077 31 R CB 0.750 31.077 30.300 0.046 0.000 1.253 31 R HN 0.018 nan 8.270 nan 0.000 0.505 32 F N 1.834 121.809 119.950 0.043 0.000 2.438 32 F HA 0.187 4.715 4.527 0.001 0.000 0.356 32 F C 1.148 176.980 175.800 0.054 0.000 1.099 32 F CA -0.882 57.122 58.000 0.007 0.000 1.185 32 F CB 0.872 39.855 39.000 -0.028 0.000 1.115 32 F HN 0.814 nan 8.300 nan 0.000 0.526 33 H N -0.121 119.093 119.070 0.240 0.000 2.740 33 H HA 0.249 4.805 4.556 0.001 0.000 0.265 33 H C -0.450 174.989 175.328 0.186 0.000 0.978 33 H CA 0.214 56.366 56.048 0.173 0.000 1.198 33 H CB 0.193 30.039 29.762 0.140 0.000 1.467 33 H HN 0.583 nan 8.280 nan 0.000 0.511 34 H N -0.703 118.159 119.070 -0.347 0.000 3.121 34 H HA 0.521 5.077 4.556 0.001 0.000 0.337 34 H C -1.794 173.378 175.328 -0.259 0.000 1.198 34 H CA -0.613 55.319 56.048 -0.194 0.000 1.274 34 H CB 1.818 31.504 29.762 -0.127 0.000 1.954 34 H HN 0.146 nan 8.280 nan 0.000 0.531 35 S N 2.722 117.858 115.700 -0.940 0.000 2.605 35 S HA 0.358 4.828 4.470 0.001 0.000 0.308 35 S C -1.165 172.950 174.600 -0.808 0.000 1.113 35 S CA -0.626 57.169 58.200 -0.676 0.000 1.049 35 S CB 1.018 63.970 63.200 -0.414 0.000 1.001 35 S HN 0.622 nan 8.310 nan 0.000 0.480 36 E N 3.086 123.048 120.200 -0.396 0.000 2.179 36 E HA 0.440 4.791 4.350 0.001 0.000 0.275 36 E C -1.231 175.313 176.600 -0.094 0.000 0.945 36 E CA -0.497 55.834 56.400 -0.114 0.000 0.792 36 E CB 0.835 30.604 29.700 0.116 0.000 1.125 36 E HN 0.403 nan 8.360 nan 0.000 0.397 37 K N 4.203 124.569 120.400 -0.056 0.000 2.367 37 K HA 0.391 4.712 4.320 0.001 0.000 0.263 37 K C -0.803 175.784 176.600 -0.021 0.000 1.000 37 K CA -0.394 55.865 56.287 -0.047 0.000 0.891 37 K CB 0.892 33.364 32.500 -0.048 0.000 1.117 37 K HN 0.460 nan 8.250 nan 0.000 0.443 38 L N 2.888 124.099 121.223 -0.020 0.000 2.307 38 L HA 0.358 4.699 4.340 0.001 0.000 0.282 38 L C 0.031 176.897 176.870 -0.006 0.000 1.051 38 L CA -0.860 53.975 54.840 -0.008 0.000 0.804 38 L CB 0.987 43.043 42.059 -0.005 0.000 1.197 38 L HN 0.500 nan 8.230 nan 0.000 0.431 39 D N 1.440 121.839 120.400 -0.002 0.000 2.387 39 D HA 0.141 4.782 4.640 0.001 0.000 0.255 39 D C -0.149 176.153 176.300 0.003 0.000 1.081 39 D CA -0.665 53.335 54.000 -0.000 0.000 0.994 39 D CB 1.234 42.033 40.800 -0.001 0.000 1.127 39 D HN 0.289 nan 8.370 nan 0.000 0.513 40 K N -0.055 120.346 120.400 0.003 0.000 2.466 40 K HA 0.143 4.463 4.320 0.001 0.000 0.278 40 K C 0.976 177.579 176.600 0.005 0.000 1.048 40 K CA 0.992 57.282 56.287 0.005 0.000 1.088 40 K CB -0.247 32.255 32.500 0.002 0.000 0.884 40 K HN 0.610 nan 8.250 nan 0.000 0.478 41 G N 2.795 111.601 108.800 0.009 0.000 2.241 41 G HA2 -0.290 3.671 3.960 0.001 0.000 0.244 41 G HA3 -0.290 3.671 3.960 0.001 0.000 0.244 41 G C -0.120 174.787 174.900 0.011 0.000 0.998 41 G CA 0.211 45.316 45.100 0.008 0.000 0.621 41 G HN 0.681 nan 8.290 nan 0.000 0.519 42 E N 0.045 120.251 120.200 0.011 0.000 2.398 42 E HA 0.433 4.784 4.350 0.001 0.000 0.263 42 E C -0.181 176.429 176.600 0.018 0.000 1.046 42 E CA 0.028 56.434 56.400 0.010 0.000 0.908 42 E CB 1.482 31.186 29.700 0.006 0.000 0.963 42 E HN 0.135 nan 8.360 nan 0.000 0.431 43 V N 4.410 124.334 119.914 0.016 0.000 2.409 43 V HA 0.231 4.351 4.120 0.001 0.000 0.291 43 V C -0.765 175.335 176.094 0.010 0.000 1.020 43 V CA -0.734 61.581 62.300 0.024 0.000 0.848 43 V CB 1.466 33.307 31.823 0.031 0.000 0.990 43 V HN 0.423 nan 8.190 nan 0.000 0.430 44 L N 7.205 128.434 121.223 0.010 0.000 2.296 44 L HA 0.668 5.009 4.340 0.001 0.000 0.286 44 L C -0.601 176.267 176.870 -0.002 0.000 1.023 44 L CA 0.182 55.020 54.840 -0.004 0.000 0.812 44 L CB 1.282 43.337 42.059 -0.007 0.000 1.223 44 L HN 0.555 nan 8.230 nan 0.000 0.421 45 I N 5.682 126.238 120.570 -0.024 0.000 2.390 45 I HA 0.672 4.843 4.170 0.001 0.000 0.283 45 I C -0.296 175.788 176.117 -0.054 0.000 1.016 45 I CA -0.319 60.965 61.300 -0.026 0.000 1.151 45 I CB 1.457 39.393 38.000 -0.107 0.000 1.293 45 I HN 0.753 nan 8.210 nan 0.000 0.458 46 A N 6.045 128.859 122.820 -0.011 0.000 2.371 46 A HA 0.712 5.033 4.320 0.001 0.000 0.311 46 A C -0.736 176.806 177.584 -0.069 0.000 1.068 46 A CA -0.605 51.397 52.037 -0.058 0.000 0.744 46 A CB 1.313 20.262 19.000 -0.084 0.000 1.239 46 A HN 0.671 nan 8.150 nan 0.000 0.435 47 Q N 0.496 120.255 119.800 -0.068 0.000 2.221 47 Q HA 0.516 4.857 4.340 0.001 0.000 0.242 47 Q C -1.205 174.671 176.000 -0.208 0.000 0.940 47 Q CA -0.424 55.346 55.803 -0.056 0.000 0.896 47 Q CB 1.133 29.901 28.738 0.050 0.000 1.226 47 Q HN 0.645 nan 8.270 nan 0.000 0.463 48 F N 1.068 121.072 119.950 0.091 0.000 2.471 48 F HA 0.207 4.735 4.527 0.001 0.000 0.353 48 F C 0.952 176.790 175.800 0.064 0.000 1.113 48 F CA 0.144 58.187 58.000 0.073 0.000 1.262 48 F CB 0.737 39.768 39.000 0.052 0.000 1.146 48 F HN 0.475 nan 8.300 nan 0.000 0.578 49 T N -1.806 112.892 114.554 0.240 0.000 2.778 49 T HA 0.249 4.599 4.350 0.001 0.000 0.293 49 T C 0.700 175.444 174.700 0.073 0.000 1.144 49 T CA -0.795 61.386 62.100 0.134 0.000 1.010 49 T CB 1.430 70.373 68.868 0.125 0.000 1.325 49 T HN 0.650 nan 8.240 nan 0.000 0.515 50 E N -0.228 119.953 120.200 -0.031 0.000 2.171 50 E HA -0.267 4.084 4.350 0.001 0.000 0.197 50 E C 1.137 177.546 176.600 -0.319 0.000 0.997 50 E CA 1.757 58.036 56.400 -0.202 0.000 0.810 50 E CB -0.200 29.301 29.700 -0.331 0.000 0.738 50 E HN 0.775 nan 8.360 nan 0.000 0.467 51 H N -1.516 117.538 119.070 -0.026 0.000 2.595 51 H HA 0.212 4.769 4.556 0.002 0.000 0.265 51 H C -0.275 175.050 175.328 -0.005 0.000 0.953 51 H CA 0.773 56.746 56.048 -0.124 0.000 1.197 51 H CB 0.980 30.521 29.762 -0.369 0.000 1.438 51 H HN -0.109 nan 8.280 nan 0.000 0.531 52 T N -0.098 114.601 114.554 0.241 0.000 2.847 52 T HA 0.227 4.578 4.350 0.001 0.000 0.291 52 T C 0.390 175.304 174.700 0.356 0.000 0.998 52 T CA -0.489 61.826 62.100 0.358 0.000 0.967 52 T CB 1.334 70.430 68.868 0.380 0.000 0.954 52 T HN 0.287 nan 8.240 nan 0.000 0.441 53 S N 1.015 116.907 115.700 0.319 0.000 2.666 53 S HA 0.678 5.149 4.470 0.001 0.000 0.239 53 S C 0.310 175.071 174.600 0.269 0.000 1.031 53 S CA -0.241 58.112 58.200 0.255 0.000 1.015 53 S CB 0.491 63.750 63.200 0.099 0.000 0.981 53 S HN 0.900 nan 8.310 nan 0.000 0.547 54 A N 0.855 123.899 122.820 0.373 0.000 2.566 54 A HA 0.757 5.078 4.320 0.001 0.000 0.297 54 A C -1.470 176.263 177.584 0.248 0.000 1.059 54 A CA -0.734 51.505 52.037 0.336 0.000 0.691 54 A CB 0.938 20.048 19.000 0.183 0.000 1.282 54 A HN 0.405 nan 8.150 nan 0.000 0.401 55 I N 0.981 121.675 120.570 0.207 0.000 2.545 55 I HA 0.486 4.657 4.170 0.001 0.000 0.292 55 I C -0.240 175.894 176.117 0.028 0.000 1.040 55 I CA -0.572 60.759 61.300 0.051 0.000 1.068 55 I CB 2.417 40.399 38.000 -0.031 0.000 1.251 55 I HN 0.676 nan 8.210 nan 0.000 0.424 56 K N 4.930 125.306 120.400 -0.041 0.000 2.244 56 K HA 0.694 5.015 4.320 0.001 0.000 0.260 56 K C -1.474 175.080 176.600 -0.076 0.000 0.951 56 K CA -0.555 55.707 56.287 -0.041 0.000 0.826 56 K CB 1.867 34.333 32.500 -0.057 0.000 1.108 56 K HN 0.406 nan 8.250 nan 0.000 0.433 57 V N 4.930 124.818 119.914 -0.043 0.000 2.370 57 V HA 0.451 4.572 4.120 0.001 0.000 0.283 57 V C -0.147 175.927 176.094 -0.034 0.000 1.023 57 V CA -0.795 61.476 62.300 -0.049 0.000 0.857 57 V CB 1.326 33.129 31.823 -0.034 0.000 0.985 57 V HN 0.735 nan 8.190 nan 0.000 0.443 58 R N 2.993 123.466 120.500 -0.045 0.000 2.445 58 R HA 0.713 5.054 4.340 0.001 0.000 0.308 58 R C 0.352 176.641 176.300 -0.018 0.000 0.961 58 R CA 0.158 56.243 56.100 -0.024 0.000 0.862 58 R CB 1.879 32.164 30.300 -0.026 0.000 1.144 58 R HN 1.117 nan 8.270 nan 0.000 0.447 59 G N 2.106 110.904 108.800 -0.004 0.000 2.661 59 G HA2 -0.214 3.747 3.960 0.001 0.000 0.685 59 G HA3 -0.214 3.747 3.960 0.001 0.000 0.685 59 G C -1.121 173.783 174.900 0.008 0.000 1.298 59 G CA -0.880 44.220 45.100 0.000 0.000 0.855 59 G HN 0.520 nan 8.290 nan 0.000 0.560 60 K N 0.286 120.694 120.400 0.013 0.000 2.316 60 K HA 0.639 4.960 4.320 0.001 0.000 0.289 60 K C 0.313 176.933 176.600 0.035 0.000 1.070 60 K CA 0.415 56.717 56.287 0.024 0.000 0.928 60 K CB 0.283 32.796 32.500 0.022 0.000 1.039 60 K HN 1.703 nan 8.250 nan 0.000 0.480 61 A N 3.927 126.778 122.820 0.051 0.000 2.601 61 A HA 0.298 4.619 4.320 0.001 0.000 0.291 61 A C -2.290 175.371 177.584 0.128 0.000 1.075 61 A CA -0.756 51.326 52.037 0.076 0.000 0.671 61 A CB 0.732 19.757 19.000 0.042 0.000 1.277 61 A HN 0.683 nan 8.150 nan 0.000 0.417 62 Y N 1.208 121.510 120.300 0.003 0.000 2.369 62 Y HA 0.709 5.260 4.550 0.001 0.000 0.337 62 Y C -0.862 175.043 175.900 0.008 0.000 0.961 62 Y CA -0.761 57.342 58.100 0.006 0.000 1.186 62 Y CB 0.667 39.131 38.460 0.006 0.000 1.139 62 Y HN 0.513 nan 8.280 nan 0.000 0.494 63 I N 6.098 126.414 120.570 -0.423 0.000 2.377 63 I HA 0.355 4.526 4.170 0.001 0.000 0.293 63 I C -0.685 175.150 176.117 -0.471 0.000 0.987 63 I CA -0.533 60.577 61.300 -0.318 0.000 1.185 63 I CB 1.740 39.641 38.000 -0.165 0.000 1.341 63 I HN 0.533 nan 8.210 nan 0.000 0.455 64 Q N 4.166 123.778 119.800 -0.314 0.000 2.342 64 Q HA 0.674 5.015 4.340 0.001 0.000 0.267 64 Q C -0.518 175.385 176.000 -0.163 0.000 1.038 64 Q CA -0.785 54.878 55.803 -0.233 0.000 0.832 64 Q CB 2.592 31.244 28.738 -0.143 0.000 1.323 64 Q HN 0.773 nan 8.270 nan 0.000 0.448 65 T N -2.739 111.717 114.554 -0.162 0.000 2.804 65 T HA 0.344 4.695 4.350 0.001 0.000 0.290 65 T C 0.562 175.115 174.700 -0.245 0.000 1.099 65 T CA -0.938 61.035 62.100 -0.212 0.000 1.011 65 T CB 1.331 70.113 68.868 -0.143 0.000 1.291 65 T HN 0.701 nan 8.240 nan 0.000 0.523 66 R N -0.399 119.878 120.500 -0.371 0.000 2.211 66 R HA -0.150 4.190 4.340 0.001 0.000 0.240 66 R C 0.900 177.028 176.300 -0.285 0.000 1.144 66 R CA 1.597 57.468 56.100 -0.381 0.000 0.992 66 R CB -0.373 29.620 30.300 -0.512 0.000 0.869 66 R HN 0.685 nan 8.270 nan 0.000 0.462 67 H N -1.239 117.791 119.070 -0.067 0.000 2.549 67 H HA 0.360 4.917 4.556 0.001 0.000 0.279 67 H C 0.709 176.011 175.328 -0.044 0.000 1.018 67 H CA 0.731 56.751 56.048 -0.047 0.000 1.175 67 H CB 0.935 30.675 29.762 -0.037 0.000 1.485 67 H HN 0.472 nan 8.280 nan 0.000 0.543 68 G N 0.076 108.893 108.800 0.029 0.000 2.334 68 G HA2 0.082 4.042 3.960 0.001 0.000 0.315 68 G HA3 0.082 4.042 3.960 0.001 0.000 0.315 68 G C -1.139 173.734 174.900 -0.046 0.000 1.284 68 G CA -0.429 44.675 45.100 0.006 0.000 0.985 68 G HN 0.330 nan 8.290 nan 0.000 0.504 69 V N -1.801 118.082 119.914 -0.052 0.000 2.815 69 V HA 0.956 5.077 4.120 0.001 0.000 0.314 69 V C 0.005 176.039 176.094 -0.100 0.000 1.064 69 V CA -0.948 61.269 62.300 -0.138 0.000 0.952 69 V CB 1.690 33.454 31.823 -0.098 0.000 1.020 69 V HN 1.590 nan 8.190 nan 0.000 0.439 70 I N 0.979 121.446 120.570 -0.172 0.000 2.842 70 I HA 0.527 4.698 4.170 0.001 0.000 0.297 70 I C -0.978 175.097 176.117 -0.069 0.000 1.380 70 I CA -0.291 60.964 61.300 -0.076 0.000 1.018 70 I CB 2.500 40.472 38.000 -0.047 0.000 1.311 70 I HN 0.881 nan 8.210 nan 0.000 0.439 71 E N 4.030 124.238 120.200 0.014 0.000 2.158 71 E HA 0.376 4.727 4.350 0.001 0.000 0.271 71 E C -0.852 175.766 176.600 0.029 0.000 0.911 71 E CA -0.618 55.813 56.400 0.052 0.000 0.767 71 E CB 1.719 31.482 29.700 0.104 0.000 1.120 71 E HN 0.570 nan 8.360 nan 0.000 0.405 72 S N 2.973 118.687 115.700 0.023 0.000 2.545 72 S HA 0.203 4.673 4.470 0.001 0.000 0.275 72 S C -0.135 174.480 174.600 0.025 0.000 1.299 72 S CA -0.827 57.384 58.200 0.017 0.000 1.048 72 S CB 0.910 64.114 63.200 0.007 0.000 0.938 72 S HN 0.380 nan 8.310 nan 0.000 0.496 73 E N 2.184 122.396 120.200 0.020 0.000 2.133 73 E HA 0.472 4.823 4.350 0.001 0.000 0.274 73 E C 0.677 177.286 176.600 0.015 0.000 0.930 73 E CA -0.996 55.416 56.400 0.020 0.000 0.770 73 E CB 1.201 30.913 29.700 0.019 0.000 1.104 73 E HN 0.762 nan 8.360 nan 0.000 0.403 74 G N 0.000 108.808 108.800 0.014 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925