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 1utf_1_I 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 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.882 68.868 0.022 0.000 0.000 6 N N 1.397 120.131 118.700 0.057 0.000 2.328 6 N HA 0.350 5.090 4.740 0.000 0.000 0.247 6 N C -0.127 175.441 175.510 0.098 0.000 1.165 6 N CA -0.065 53.029 53.050 0.073 0.000 0.873 6 N CB 0.817 39.338 38.487 0.056 0.000 1.125 6 N HN 0.447 nan 8.380 nan 0.000 0.513 7 S N 0.028 115.797 115.700 0.115 0.000 2.608 7 S HA 0.075 4.545 4.470 0.000 0.000 0.261 7 S C 0.192 174.906 174.600 0.189 0.000 1.314 7 S CA -0.287 57.999 58.200 0.144 0.000 0.992 7 S CB 0.909 64.213 63.200 0.174 0.000 0.935 7 S HN 0.252 nan 8.310 nan 0.000 0.564 8 D N 0.632 121.145 120.400 0.188 0.000 2.378 8 D HA 0.288 4.928 4.640 0.000 0.000 0.238 8 D C -0.382 176.042 176.300 0.206 0.000 1.180 8 D CA 0.697 54.779 54.000 0.137 0.000 0.895 8 D CB 0.377 41.260 40.800 0.138 0.000 1.192 8 D HN 0.370 nan 8.370 nan 0.000 0.438 9 F N -0.966 118.996 119.950 0.020 0.000 2.640 9 F HA 0.602 5.129 4.527 0.000 0.000 0.324 9 F C -0.757 174.988 175.800 -0.091 0.000 1.077 9 F CA -1.198 56.754 58.000 -0.080 0.000 0.965 9 F CB 0.833 39.792 39.000 -0.069 0.000 1.351 9 F HN 0.095 nan 8.300 nan 0.000 0.487 10 V N -0.172 119.762 119.914 0.032 0.000 2.864 10 V HA 0.882 5.002 4.120 0.000 0.000 0.314 10 V C -1.425 174.751 176.094 0.137 0.000 1.073 10 V CA -1.020 61.264 62.300 -0.027 0.000 0.956 10 V CB 1.480 33.238 31.823 -0.108 0.000 1.023 10 V HN 0.864 nan 8.190 nan 0.000 0.435 11 V N 4.861 124.821 119.914 0.076 0.000 2.417 11 V HA 0.592 4.712 4.120 0.000 0.000 0.291 11 V C -0.357 175.748 176.094 0.019 0.000 1.024 11 V CA -0.220 62.136 62.300 0.093 0.000 0.861 11 V CB 1.274 33.178 31.823 0.135 0.000 0.985 11 V HN 0.815 nan 8.190 nan 0.000 0.436 12 I N 4.776 125.361 120.570 0.025 0.000 2.466 12 I HA 0.500 4.670 4.170 0.000 0.000 0.289 12 I C -0.271 175.875 176.117 0.048 0.000 1.026 12 I CA -0.409 60.901 61.300 0.017 0.000 1.078 12 I CB 1.854 39.849 38.000 -0.008 0.000 1.249 12 I HN 0.475 nan 8.210 nan 0.000 0.429 13 K N 5.539 125.992 120.400 0.087 0.000 2.339 13 K HA 0.766 5.086 4.320 0.000 0.000 0.264 13 K C -0.520 176.126 176.600 0.076 0.000 0.986 13 K CA -0.579 55.763 56.287 0.091 0.000 0.866 13 K CB 1.463 34.047 32.500 0.139 0.000 1.103 13 K HN 0.749 nan 8.250 nan 0.000 0.441 14 A N 5.115 127.961 122.820 0.042 0.000 2.488 14 A HA 0.166 4.487 4.320 0.000 0.000 0.249 14 A C 0.642 178.246 177.584 0.033 0.000 1.083 14 A CA -0.139 51.916 52.037 0.030 0.000 0.768 14 A CB -0.001 19.007 19.000 0.014 0.000 1.017 14 A HN 0.940 nan 8.150 nan 0.000 0.496 15 L N 1.333 122.576 121.223 0.034 0.000 2.607 15 L HA 0.207 4.547 4.340 0.000 0.000 0.228 15 L C 0.818 177.697 176.870 0.015 0.000 1.123 15 L CA 0.362 55.218 54.840 0.027 0.000 0.890 15 L CB -0.411 41.671 42.059 0.039 0.000 1.103 15 L HN 0.974 nan 8.230 nan 0.000 0.468 16 E N -1.964 118.243 120.200 0.012 0.000 2.445 16 E HA 0.266 4.616 4.350 0.000 0.000 0.279 16 E C -1.500 175.102 176.600 0.004 0.000 1.018 16 E CA -0.967 55.437 56.400 0.007 0.000 0.816 16 E CB 1.170 30.874 29.700 0.007 0.000 1.356 16 E HN -0.229 nan 8.360 nan 0.000 0.462 17 D N -0.049 120.352 120.400 0.001 0.000 2.399 17 D HA 0.343 4.983 4.640 0.000 0.000 0.241 17 D C 0.952 177.250 176.300 -0.004 0.000 1.133 17 D CA 1.765 55.764 54.000 -0.001 0.000 0.890 17 D CB 1.102 41.901 40.800 -0.002 0.000 1.201 17 D HN 0.854 nan 8.370 nan 0.000 0.432 18 G N 0.503 109.298 108.800 -0.008 0.000 2.136 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 18 G C 0.327 175.216 174.900 -0.017 0.000 0.989 18 G CA 0.058 45.151 45.100 -0.012 0.000 0.682 18 G HN 0.485 nan 8.290 nan 0.000 0.522 19 V N 1.149 121.054 119.914 -0.016 0.000 2.763 19 V HA 0.223 4.343 4.120 0.000 0.000 0.306 19 V C 0.552 176.621 176.094 -0.042 0.000 1.059 19 V CA -0.057 62.229 62.300 -0.022 0.000 1.138 19 V CB 1.211 33.026 31.823 -0.013 0.000 0.940 19 V HN 0.411 nan 8.190 nan 0.000 0.489 20 N N 3.070 121.735 118.700 -0.059 0.000 2.443 20 N HA 0.354 5.094 4.740 0.000 0.000 0.269 20 N C -0.997 174.441 175.510 -0.119 0.000 0.985 20 N CA -0.333 52.657 53.050 -0.100 0.000 0.921 20 N CB 2.110 40.528 38.487 -0.114 0.000 1.195 20 N HN 0.377 nan 8.380 nan 0.000 0.492 21 V N 4.836 124.675 119.914 -0.125 0.000 2.334 21 V HA 0.378 4.498 4.120 0.000 0.000 0.267 21 V C 0.470 176.442 176.094 -0.203 0.000 1.040 21 V CA -0.461 61.762 62.300 -0.129 0.000 0.866 21 V CB 0.279 32.056 31.823 -0.077 0.000 1.019 21 V HN 0.467 nan 8.190 nan 0.000 0.468 22 I N 4.117 124.518 120.570 -0.283 0.000 2.336 22 I HA 0.493 4.663 4.170 0.000 0.000 0.292 22 I C 0.986 176.883 176.117 -0.368 0.000 0.991 22 I CA -0.252 60.764 61.300 -0.474 0.000 1.227 22 I CB 1.537 39.030 38.000 -0.846 0.000 1.366 22 I HN 0.629 nan 8.210 nan 0.000 0.466 23 G N 6.990 115.556 108.800 -0.390 0.000 2.327 23 G HA2 0.532 4.492 3.960 0.000 0.000 0.302 23 G HA3 0.532 4.492 3.960 0.000 0.000 0.302 23 G C -0.668 174.060 174.900 -0.288 0.000 1.113 23 G CA -0.388 44.520 45.100 -0.320 0.000 0.921 23 G HN 0.274 nan 8.290 nan 0.000 0.425 24 L N 2.242 123.484 121.223 0.033 0.000 2.312 24 L HA 0.352 4.693 4.340 0.000 0.000 0.281 24 L C 1.363 178.432 176.870 0.332 0.000 1.070 24 L CA -0.451 54.516 54.840 0.211 0.000 0.805 24 L CB 1.387 43.576 42.059 0.215 0.000 1.174 24 L HN 0.649 nan 8.230 nan 0.000 0.434 25 T N 0.696 115.474 114.554 0.374 0.000 2.902 25 T HA 0.177 4.527 4.350 0.000 0.000 0.301 25 T C 0.435 175.250 174.700 0.191 0.000 1.012 25 T CA -0.627 61.667 62.100 0.324 0.000 1.151 25 T CB 0.252 69.264 68.868 0.241 0.000 0.946 25 T HN 0.564 nan 8.240 nan 0.000 0.542 26 R N 1.829 122.415 120.500 0.143 0.000 2.679 26 R HA 0.475 4.815 4.340 0.000 0.000 0.268 26 R C 0.900 177.228 176.300 0.046 0.000 1.044 26 R CA 1.172 57.316 56.100 0.074 0.000 1.105 26 R CB -0.445 29.869 30.300 0.025 0.000 0.989 26 R HN 1.217 nan 8.270 nan 0.000 0.447 27 G N 1.140 109.959 108.800 0.032 0.000 2.352 27 G HA2 -0.070 3.890 3.960 0.000 0.000 0.324 27 G HA3 -0.070 3.890 3.960 0.000 0.000 0.324 27 G C 0.182 175.096 174.900 0.025 0.000 1.249 27 G CA -0.109 45.002 45.100 0.019 0.000 1.053 27 G HN 0.735 nan 8.290 nan 0.000 0.492 28 A N -0.917 121.914 122.820 0.019 0.000 1.972 28 A HA 0.215 4.535 4.320 0.000 0.000 0.219 28 A C 1.079 178.678 177.584 0.025 0.000 1.169 28 A CA 2.422 54.470 52.037 0.018 0.000 0.635 28 A CB -0.303 18.705 19.000 0.013 0.000 0.810 28 A HN 0.678 nan 8.150 nan 0.000 0.446 29 D N -0.394 120.027 120.400 0.035 0.000 2.210 29 D HA 0.415 5.055 4.640 0.000 0.000 0.249 29 D C -0.923 175.415 176.300 0.064 0.000 1.062 29 D CA 0.347 54.373 54.000 0.043 0.000 0.891 29 D CB 1.166 41.994 40.800 0.047 0.000 1.186 29 D HN -0.004 nan 8.370 nan 0.000 0.432 30 T N 4.197 118.786 114.554 0.060 0.000 3.155 30 T HA 0.366 4.716 4.350 0.000 0.000 0.384 30 T C 0.133 174.881 174.700 0.081 0.000 1.351 30 T CA -0.733 61.418 62.100 0.086 0.000 1.198 30 T CB 0.427 69.338 68.868 0.072 0.000 1.106 30 T HN 0.359 nan 8.240 nan 0.000 0.564 31 R N 0.706 121.282 120.500 0.125 0.000 2.922 31 R HA 0.746 5.086 4.340 0.000 0.000 0.256 31 R C -1.271 175.208 176.300 0.299 0.000 1.138 31 R CA -1.020 55.137 56.100 0.095 0.000 0.995 31 R CB 0.923 31.253 30.300 0.050 0.000 1.226 31 R HN 0.068 nan 8.270 nan 0.000 0.481 32 F N 1.716 121.691 119.950 0.042 0.000 2.396 32 F HA 0.248 4.775 4.527 0.000 0.000 0.343 32 F C 1.195 177.025 175.800 0.051 0.000 1.104 32 F CA -1.018 56.980 58.000 -0.004 0.000 1.161 32 F CB 1.092 40.071 39.000 -0.036 0.000 1.146 32 F HN 0.827 nan 8.300 nan 0.000 0.522 33 H N -0.815 118.399 119.070 0.240 0.000 2.855 33 H HA 0.256 4.812 4.556 0.000 0.000 0.259 33 H C -0.474 174.964 175.328 0.183 0.000 0.972 33 H CA 0.179 56.333 56.048 0.176 0.000 1.213 33 H CB 0.314 30.163 29.762 0.146 0.000 1.451 33 H HN 0.542 nan 8.280 nan 0.000 0.484 34 H N -0.174 118.691 119.070 -0.341 0.000 3.086 34 H HA 0.586 5.142 4.556 0.000 0.000 0.353 34 H C -1.657 173.512 175.328 -0.265 0.000 1.134 34 H CA -0.742 55.194 56.048 -0.186 0.000 1.248 34 H CB 1.998 31.705 29.762 -0.092 0.000 1.878 34 H HN 0.183 nan 8.280 nan 0.000 0.527 35 S N 3.369 118.572 115.700 -0.828 0.000 2.566 35 S HA 0.200 4.670 4.470 0.000 0.000 0.324 35 S C -0.717 173.441 174.600 -0.736 0.000 1.081 35 S CA -0.684 57.141 58.200 -0.625 0.000 1.105 35 S CB 1.091 64.060 63.200 -0.386 0.000 0.981 35 S HN 0.607 nan 8.310 nan 0.000 0.464 36 E N 2.821 122.793 120.200 -0.380 0.000 2.167 36 E HA 0.303 4.653 4.350 0.000 0.000 0.284 36 E C -0.920 175.623 176.600 -0.096 0.000 1.016 36 E CA -0.398 55.937 56.400 -0.109 0.000 0.817 36 E CB 0.446 30.212 29.700 0.108 0.000 1.080 36 E HN 0.239 nan 8.360 nan 0.000 0.397 37 K N 3.707 124.065 120.400 -0.070 0.000 2.201 37 K HA 0.420 4.740 4.320 0.000 0.000 0.278 37 K C -0.679 175.908 176.600 -0.023 0.000 1.027 37 K CA -0.208 56.048 56.287 -0.051 0.000 0.909 37 K CB 0.841 33.313 32.500 -0.046 0.000 1.062 37 K HN 0.465 nan 8.250 nan 0.000 0.465 38 L N 2.541 123.752 121.223 -0.021 0.000 2.346 38 L HA 0.425 4.765 4.340 0.000 0.000 0.276 38 L C -0.353 176.513 176.870 -0.007 0.000 1.006 38 L CA -1.089 53.746 54.840 -0.009 0.000 0.817 38 L CB 1.738 43.793 42.059 -0.007 0.000 1.272 38 L HN 0.553 nan 8.230 nan 0.000 0.421 39 D N 1.466 121.865 120.400 -0.003 0.000 2.340 39 D HA 0.161 4.801 4.640 0.000 0.000 0.251 39 D C -0.129 176.172 176.300 0.001 0.000 1.080 39 D CA -0.514 53.485 54.000 -0.002 0.000 0.971 39 D CB 1.460 42.260 40.800 -0.001 0.000 1.137 39 D HN 0.284 nan 8.370 nan 0.000 0.475 40 K N 0.002 120.403 120.400 0.002 0.000 2.472 40 K HA 0.168 4.489 4.320 0.000 0.000 0.280 40 K C 0.923 177.525 176.600 0.004 0.000 1.028 40 K CA 0.900 57.189 56.287 0.004 0.000 1.045 40 K CB -0.005 32.497 32.500 0.002 0.000 0.902 40 K HN 0.621 nan 8.250 nan 0.000 0.478 41 G N 2.914 111.718 108.800 0.008 0.000 2.241 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 41 G C -0.214 174.692 174.900 0.010 0.000 0.998 41 G CA 0.149 45.253 45.100 0.007 0.000 0.621 41 G HN 0.679 nan 8.290 nan 0.000 0.519 42 E N -0.036 120.170 120.200 0.009 0.000 2.383 42 E HA 0.485 4.835 4.350 0.000 0.000 0.264 42 E C -0.196 176.413 176.600 0.015 0.000 1.050 42 E CA -0.197 56.208 56.400 0.008 0.000 0.896 42 E CB 1.893 31.596 29.700 0.004 0.000 0.982 42 E HN 0.135 nan 8.360 nan 0.000 0.424 43 V N 3.605 123.527 119.914 0.013 0.000 2.495 43 V HA 0.263 4.383 4.120 0.000 0.000 0.298 43 V C -0.780 175.318 176.094 0.007 0.000 1.031 43 V CA -0.801 61.511 62.300 0.020 0.000 0.871 43 V CB 1.520 33.359 31.823 0.027 0.000 0.988 43 V HN 0.416 nan 8.190 nan 0.000 0.432 44 L N 6.577 127.805 121.223 0.008 0.000 2.322 44 L HA 0.697 5.037 4.340 0.000 0.000 0.281 44 L C -0.725 176.145 176.870 -0.001 0.000 1.014 44 L CA 0.045 54.882 54.840 -0.004 0.000 0.815 44 L CB 1.447 43.502 42.059 -0.007 0.000 1.247 44 L HN 0.562 nan 8.230 nan 0.000 0.421 45 I N 5.329 125.886 120.570 -0.022 0.000 2.382 45 I HA 0.692 4.862 4.170 0.000 0.000 0.285 45 I C -0.363 175.731 176.117 -0.038 0.000 1.007 45 I CA -0.210 61.079 61.300 -0.019 0.000 1.142 45 I CB 1.643 39.570 38.000 -0.122 0.000 1.289 45 I HN 0.739 nan 8.210 nan 0.000 0.453 46 A N 6.164 128.988 122.820 0.008 0.000 2.343 46 A HA 0.676 4.997 4.320 0.000 0.000 0.308 46 A C -0.635 176.918 177.584 -0.052 0.000 1.092 46 A CA -0.613 51.395 52.037 -0.047 0.000 0.751 46 A CB 1.048 19.997 19.000 -0.085 0.000 1.203 46 A HN 0.664 nan 8.150 nan 0.000 0.452 47 Q N 0.689 120.469 119.800 -0.034 0.000 2.312 47 Q HA 0.443 4.783 4.340 0.000 0.000 0.236 47 Q C -1.088 174.815 176.000 -0.161 0.000 0.965 47 Q CA -0.228 55.569 55.803 -0.011 0.000 0.894 47 Q CB 0.923 29.705 28.738 0.073 0.000 1.225 47 Q HN 0.650 nan 8.270 nan 0.000 0.478 48 F N 0.978 120.982 119.950 0.091 0.000 2.471 48 F HA 0.210 4.737 4.527 0.000 0.000 0.353 48 F C 0.995 176.835 175.800 0.067 0.000 1.113 48 F CA 0.186 58.229 58.000 0.072 0.000 1.262 48 F CB 0.911 39.940 39.000 0.049 0.000 1.146 48 F HN 0.504 nan 8.300 nan 0.000 0.578 49 T N -1.820 112.882 114.554 0.247 0.000 2.754 49 T HA 0.253 4.604 4.350 0.000 0.000 0.296 49 T C 0.729 175.480 174.700 0.085 0.000 1.205 49 T CA -0.730 61.457 62.100 0.145 0.000 1.009 49 T CB 1.328 70.278 68.868 0.137 0.000 1.368 49 T HN 0.629 nan 8.240 nan 0.000 0.509 50 E N -0.122 120.083 120.200 0.010 0.000 2.114 50 E HA -0.301 4.049 4.350 0.000 0.000 0.199 50 E C 1.306 177.724 176.600 -0.304 0.000 1.008 50 E CA 2.127 58.424 56.400 -0.171 0.000 0.810 50 E CB -0.229 29.300 29.700 -0.284 0.000 0.739 50 E HN 0.770 nan 8.360 nan 0.000 0.456 51 H N -1.672 117.379 119.070 -0.032 0.000 2.595 51 H HA 0.206 4.763 4.556 0.000 0.000 0.265 51 H C -0.240 175.068 175.328 -0.033 0.000 0.953 51 H CA 0.888 56.859 56.048 -0.129 0.000 1.197 51 H CB 0.908 30.471 29.762 -0.330 0.000 1.438 51 H HN -0.096 nan 8.280 nan 0.000 0.531 52 T N -0.127 114.554 114.554 0.213 0.000 2.815 52 T HA 0.236 4.586 4.350 0.000 0.000 0.289 52 T C 0.532 175.444 174.700 0.354 0.000 1.000 52 T CA -0.406 61.903 62.100 0.349 0.000 0.958 52 T CB 1.402 70.492 68.868 0.370 0.000 0.944 52 T HN 0.302 nan 8.240 nan 0.000 0.442 53 S N 1.020 116.908 115.700 0.313 0.000 2.603 53 S HA 0.649 5.119 4.470 0.000 0.000 0.232 53 S C 0.464 175.214 174.600 0.249 0.000 1.016 53 S CA -0.290 58.054 58.200 0.241 0.000 0.976 53 S CB 0.522 63.776 63.200 0.090 0.000 0.921 53 S HN 0.861 nan 8.310 nan 0.000 0.516 54 A N 0.804 123.836 122.820 0.353 0.000 2.549 54 A HA 0.800 5.120 4.320 0.000 0.000 0.297 54 A C -1.421 176.330 177.584 0.277 0.000 1.061 54 A CA -0.719 51.522 52.037 0.340 0.000 0.690 54 A CB 1.112 20.220 19.000 0.179 0.000 1.287 54 A HN 0.376 nan 8.150 nan 0.000 0.402 55 I N 1.279 121.985 120.570 0.228 0.000 2.436 55 I HA 0.422 4.592 4.170 0.000 0.000 0.289 55 I C -0.158 175.972 176.117 0.023 0.000 1.010 55 I CA -0.426 60.905 61.300 0.051 0.000 1.098 55 I CB 2.160 40.132 38.000 -0.048 0.000 1.266 55 I HN 0.672 nan 8.210 nan 0.000 0.434 56 K N 5.755 126.124 120.400 -0.051 0.000 2.244 56 K HA 0.672 4.992 4.320 0.000 0.000 0.260 56 K C -1.470 175.080 176.600 -0.085 0.000 0.951 56 K CA -0.559 55.701 56.287 -0.045 0.000 0.826 56 K CB 1.849 34.330 32.500 -0.032 0.000 1.108 56 K HN 0.372 nan 8.250 nan 0.000 0.433 57 V N 5.214 125.100 119.914 -0.046 0.000 2.370 57 V HA 0.438 4.558 4.120 0.000 0.000 0.283 57 V C -0.134 175.941 176.094 -0.032 0.000 1.023 57 V CA -0.782 61.489 62.300 -0.049 0.000 0.857 57 V CB 1.238 33.040 31.823 -0.035 0.000 0.985 57 V HN 0.744 nan 8.190 nan 0.000 0.443 58 R N 3.053 123.529 120.500 -0.041 0.000 2.514 58 R HA 0.740 5.080 4.340 0.000 0.000 0.301 58 R C 0.366 176.657 176.300 -0.016 0.000 0.962 58 R CA 0.053 56.140 56.100 -0.021 0.000 0.882 58 R CB 1.975 32.262 30.300 -0.021 0.000 1.143 58 R HN 1.090 nan 8.270 nan 0.000 0.452 59 G N 2.065 110.863 108.800 -0.004 0.000 2.707 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 59 G C -1.094 173.811 174.900 0.007 0.000 1.315 59 G CA -0.967 44.133 45.100 0.000 0.000 0.832 59 G HN 0.486 nan 8.290 nan 0.000 0.573 60 K N 0.517 120.925 120.400 0.013 0.000 2.349 60 K HA 0.589 4.909 4.320 0.000 0.000 0.289 60 K C 0.421 177.041 176.600 0.033 0.000 1.064 60 K CA 0.560 56.862 56.287 0.024 0.000 0.947 60 K CB 1.139 33.654 32.500 0.024 0.000 1.007 60 K HN 1.233 nan 8.250 nan 0.000 0.478 61 A N 3.139 125.986 122.820 0.045 0.000 2.587 61 A HA 0.404 4.724 4.320 0.000 0.000 0.293 61 A C -2.073 175.579 177.584 0.112 0.000 1.087 61 A CA -0.745 51.331 52.037 0.065 0.000 0.692 61 A CB 0.935 19.953 19.000 0.031 0.000 1.291 61 A HN 0.660 nan 8.150 nan 0.000 0.407 62 Y N 1.120 121.421 120.300 0.002 0.000 2.330 62 Y HA 0.737 5.287 4.550 0.000 0.000 0.336 62 Y C -0.807 175.096 175.900 0.006 0.000 1.036 62 Y CA -0.779 57.324 58.100 0.005 0.000 1.125 62 Y CB 0.953 39.416 38.460 0.006 0.000 1.194 62 Y HN 0.526 nan 8.280 nan 0.000 0.469 63 I N 6.252 126.525 120.570 -0.496 0.000 2.436 63 I HA 0.333 4.503 4.170 0.000 0.000 0.289 63 I C -1.067 174.767 176.117 -0.471 0.000 1.010 63 I CA -0.692 60.405 61.300 -0.338 0.000 1.098 63 I CB 1.948 39.842 38.000 -0.177 0.000 1.266 63 I HN 0.537 nan 8.210 nan 0.000 0.434 64 Q N 4.832 124.461 119.800 -0.284 0.000 2.316 64 Q HA 0.608 4.948 4.340 0.000 0.000 0.264 64 Q C -0.470 175.436 176.000 -0.157 0.000 0.987 64 Q CA -0.770 54.909 55.803 -0.208 0.000 0.852 64 Q CB 2.617 31.299 28.738 -0.094 0.000 1.287 64 Q HN 0.756 nan 8.270 nan 0.000 0.448 65 T N -2.233 112.219 114.554 -0.171 0.000 2.831 65 T HA 0.368 4.718 4.350 0.000 0.000 0.287 65 T C 0.703 175.243 174.700 -0.267 0.000 1.070 65 T CA -0.904 61.057 62.100 -0.232 0.000 1.010 65 T CB 1.566 70.320 68.868 -0.190 0.000 1.264 65 T HN 0.662 nan 8.240 nan 0.000 0.532 66 R N -0.403 119.859 120.500 -0.398 0.000 2.154 66 R HA -0.175 4.165 4.340 0.000 0.000 0.248 66 R C 1.328 177.459 176.300 -0.282 0.000 1.155 66 R CA 1.887 57.750 56.100 -0.395 0.000 0.979 66 R CB -0.422 29.554 30.300 -0.540 0.000 0.869 66 R HN 0.686 nan 8.270 nan 0.000 0.452 67 H N -1.398 117.635 119.070 -0.062 0.000 2.529 67 H HA 0.342 4.898 4.556 0.000 0.000 0.277 67 H C 0.882 176.186 175.328 -0.041 0.000 1.004 67 H CA 0.748 56.770 56.048 -0.044 0.000 1.167 67 H CB 0.666 30.407 29.762 -0.035 0.000 1.445 67 H HN 0.484 nan 8.280 nan 0.000 0.554 68 G N 0.085 108.894 108.800 0.015 0.000 2.298 68 G HA2 0.026 3.986 3.960 0.000 0.000 0.309 68 G HA3 0.026 3.986 3.960 0.000 0.000 0.309 68 G C -0.969 173.896 174.900 -0.057 0.000 1.279 68 G CA -0.423 44.675 45.100 -0.003 0.000 1.042 68 G HN 0.386 nan 8.290 nan 0.000 0.480 69 V N -1.590 118.286 119.914 -0.063 0.000 2.919 69 V HA 0.966 5.086 4.120 0.000 0.000 0.316 69 V C 0.098 176.110 176.094 -0.136 0.000 1.077 69 V CA -0.671 61.525 62.300 -0.173 0.000 0.977 69 V CB 1.696 33.430 31.823 -0.149 0.000 1.039 69 V HN 1.789 nan 8.190 nan 0.000 0.441 70 I N 0.559 120.991 120.570 -0.230 0.000 2.882 70 I HA 0.549 4.719 4.170 0.000 0.000 0.298 70 I C -1.209 174.843 176.117 -0.109 0.000 1.462 70 I CA -0.347 60.890 61.300 -0.104 0.000 1.000 70 I CB 2.513 40.473 38.000 -0.066 0.000 1.340 70 I HN 0.923 nan 8.210 nan 0.000 0.462 71 E N 3.229 123.429 120.200 -0.001 0.000 2.187 71 E HA 0.443 4.793 4.350 0.000 0.000 0.268 71 E C -0.931 175.683 176.600 0.023 0.000 0.896 71 E CA -0.631 55.795 56.400 0.045 0.000 0.766 71 E CB 1.798 31.562 29.700 0.106 0.000 1.142 71 E HN 0.582 nan 8.360 nan 0.000 0.408 72 S N 2.465 118.176 115.700 0.018 0.000 2.632 72 S HA 0.309 4.780 4.470 0.000 0.000 0.271 72 S C 0.358 174.972 174.600 0.023 0.000 1.260 72 S CA -0.578 57.631 58.200 0.014 0.000 1.010 72 S CB 1.302 64.505 63.200 0.005 0.000 0.965 72 S HN 0.632 nan 8.310 nan 0.000 0.534 73 E N 0.102 120.313 120.200 0.019 0.000 2.862 73 E HA 0.221 4.571 4.350 0.000 0.000 0.204 73 E C 0.812 177.422 176.600 0.015 0.000 0.966 73 E CA -0.392 56.019 56.400 0.019 0.000 1.257 73 E CB 0.524 30.237 29.700 0.021 0.000 1.053 73 E HN 0.792 nan 8.360 nan 0.000 0.487 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.108 45.100 0.013 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925