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 2fdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKNLKTKPA DDEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNQ LKGTSKEDAM KSYIDKVEEL KKKYGI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.647 174.600 0.078 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.215 63.200 0.026 0.000 0.593 2 Q N 3.417 123.245 119.800 0.047 0.000 2.029 2 Q HA -0.109 4.230 4.340 -0.002 0.000 0.209 2 Q C 2.042 178.148 176.000 0.176 0.000 0.999 2 Q CA 2.842 58.696 55.803 0.085 0.000 0.857 2 Q CB -0.786 27.973 28.738 0.035 0.000 0.926 2 Q HN 0.590 nan 8.270 nan 0.000 0.415 3 A N 0.257 123.143 122.820 0.110 0.000 1.883 3 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 3 A C 1.935 179.587 177.584 0.114 0.000 1.186 3 A CA 1.925 54.020 52.037 0.096 0.000 0.624 3 A CB -0.819 18.217 19.000 0.061 0.000 0.822 3 A HN 0.652 nan 8.150 nan 0.000 0.444 4 E N -1.518 118.756 120.200 0.124 0.000 2.160 4 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 4 E C 1.684 178.406 176.600 0.204 0.000 0.991 4 E CA 1.319 57.798 56.400 0.133 0.000 0.810 4 E CB -0.280 29.494 29.700 0.123 0.000 0.742 4 E HN 0.739 nan 8.360 nan 0.000 0.466 5 F N 2.390 122.387 119.950 0.078 0.000 2.074 5 F HA -0.134 4.392 4.527 -0.002 0.000 0.293 5 F C 1.696 177.565 175.800 0.116 0.000 1.116 5 F CA 1.433 59.495 58.000 0.104 0.000 1.212 5 F CB -0.225 38.759 39.000 -0.027 0.000 0.998 5 F HN -0.159 nan 8.300 nan 0.000 0.471 6 D N 0.524 120.941 120.400 0.029 0.000 2.271 6 D HA -0.222 4.417 4.640 -0.002 0.000 0.207 6 D C 2.085 178.353 176.300 -0.054 0.000 0.983 6 D CA 1.244 55.195 54.000 -0.081 0.000 0.878 6 D CB -0.290 40.530 40.800 0.034 0.000 0.920 6 D HN 0.402 nan 8.370 nan 0.000 0.479 7 K N 0.318 120.724 120.400 0.010 0.000 2.099 7 K HA 0.063 4.382 4.320 -0.002 0.000 0.203 7 K C 2.109 178.722 176.600 0.021 0.000 1.047 7 K CA 0.699 56.997 56.287 0.019 0.000 0.963 7 K CB 0.107 32.630 32.500 0.038 0.000 0.759 7 K HN -0.038 nan 8.250 nan 0.000 0.451 8 A N 1.558 124.417 122.820 0.065 0.000 1.917 8 A HA -0.194 4.124 4.320 -0.002 0.000 0.219 8 A C 2.267 179.887 177.584 0.061 0.000 1.182 8 A CA 2.114 54.194 52.037 0.072 0.000 0.633 8 A CB -0.892 18.214 19.000 0.178 0.000 0.819 8 A HN 0.479 nan 8.150 nan 0.000 0.448 9 A N -0.615 122.260 122.820 0.093 0.000 1.827 9 A HA -0.202 4.117 4.320 -0.002 0.000 0.215 9 A C 1.928 179.516 177.584 0.007 0.000 1.212 9 A CA 1.866 53.947 52.037 0.072 0.000 0.624 9 A CB -0.805 18.106 19.000 -0.147 0.000 0.853 9 A HN 0.408 nan 8.150 nan 0.000 0.450 10 E N -0.032 120.154 120.200 -0.023 0.000 2.136 10 E HA -0.252 4.097 4.350 -0.002 0.000 0.208 10 E C 1.943 178.538 176.600 -0.008 0.000 1.035 10 E CA 1.774 58.165 56.400 -0.015 0.000 0.838 10 E CB -0.517 29.175 29.700 -0.012 0.000 0.748 10 E HN 0.745 nan 8.360 nan 0.000 0.459 11 E N 0.062 120.259 120.200 -0.005 0.000 2.013 11 E HA -0.184 4.164 4.350 -0.002 0.000 0.202 11 E C 2.187 178.780 176.600 -0.012 0.000 1.018 11 E CA 1.412 57.808 56.400 -0.007 0.000 0.834 11 E CB -0.472 29.223 29.700 -0.008 0.000 0.770 11 E HN 0.092 nan 8.360 nan 0.000 0.459 12 V N 1.887 121.788 119.914 -0.022 0.000 2.357 12 V HA -0.371 3.748 4.120 -0.002 0.000 0.257 12 V C 1.918 178.006 176.094 -0.011 0.000 1.082 12 V CA 2.218 64.503 62.300 -0.025 0.000 1.078 12 V CB -0.374 31.423 31.823 -0.043 0.000 0.663 12 V HN 0.293 nan 8.190 nan 0.000 0.455 13 K N 0.045 120.438 120.400 -0.012 0.000 2.293 13 K HA -0.180 4.138 4.320 -0.002 0.000 0.204 13 K C 1.040 177.633 176.600 -0.011 0.000 1.045 13 K CA 1.565 57.843 56.287 -0.014 0.000 0.933 13 K CB -0.313 32.178 32.500 -0.016 0.000 0.736 13 K HN 0.547 nan 8.250 nan 0.000 0.463 14 N N 0.678 119.375 118.700 -0.006 0.000 2.273 14 N HA 0.085 4.824 4.740 -0.002 0.000 0.231 14 N C -0.452 175.061 175.510 0.006 0.000 1.134 14 N CA 0.045 53.094 53.050 -0.002 0.000 0.856 14 N CB 0.429 38.915 38.487 -0.001 0.000 1.068 14 N HN 0.102 nan 8.380 nan 0.000 0.510 15 L N 1.540 122.769 121.223 0.010 0.000 2.600 15 L HA 0.043 4.382 4.340 -0.002 0.000 0.278 15 L C 1.511 178.385 176.870 0.006 0.000 1.139 15 L CA 0.056 54.917 54.840 0.036 0.000 0.933 15 L CB 0.413 42.504 42.059 0.054 0.000 1.266 15 L HN -0.040 nan 8.230 nan 0.000 0.471 16 K N 0.939 121.353 120.400 0.023 0.000 2.259 16 K HA -0.190 4.129 4.320 -0.002 0.000 0.206 16 K C 0.697 177.268 176.600 -0.049 0.000 1.044 16 K CA 1.696 57.983 56.287 -0.000 0.000 0.931 16 K CB -0.251 32.265 32.500 0.027 0.000 0.726 16 K HN 0.771 nan 8.250 nan 0.000 0.467 17 T N -2.718 111.763 114.554 -0.120 0.000 2.900 17 T HA 0.246 4.595 4.350 -0.002 0.000 0.303 17 T C -0.915 173.574 174.700 -0.351 0.000 1.142 17 T CA -1.225 60.738 62.100 -0.228 0.000 1.007 17 T CB 2.160 70.864 68.868 -0.274 0.000 1.156 17 T HN -0.034 nan 8.240 nan 0.000 0.490 18 K N 3.025 123.270 120.400 -0.258 0.000 2.453 18 K HA 0.179 4.498 4.320 -0.002 0.000 0.280 18 K C -1.711 174.677 176.600 -0.353 0.000 1.045 18 K CA -1.038 55.114 56.287 -0.224 0.000 1.059 18 K CB 0.193 32.612 32.500 -0.136 0.000 0.901 18 K HN 0.482 nan 8.250 nan 0.000 0.475 19 P HA 0.130 nan 4.420 nan 0.000 0.307 19 P C -1.041 176.216 177.300 -0.070 0.000 1.306 19 P CA -0.554 62.397 63.100 -0.249 0.000 0.742 19 P CB 0.474 32.174 31.700 -0.001 0.000 1.349 20 A N -0.425 122.423 122.820 0.046 0.000 2.302 20 A HA 0.164 4.483 4.320 -0.002 0.000 0.285 20 A C 1.189 178.803 177.584 0.051 0.000 1.105 20 A CA -0.023 52.043 52.037 0.048 0.000 0.816 20 A CB -0.431 18.613 19.000 0.074 0.000 1.067 20 A HN 0.606 nan 8.150 nan 0.000 0.489 21 D N 1.015 121.442 120.400 0.044 0.000 2.242 21 D HA -0.270 4.369 4.640 -0.002 0.000 0.193 21 D C 1.320 177.673 176.300 0.088 0.000 1.005 21 D CA 2.753 56.788 54.000 0.058 0.000 0.856 21 D CB -0.199 40.633 40.800 0.053 0.000 1.001 21 D HN 0.756 nan 8.370 nan 0.000 0.452 22 D N 0.299 120.752 120.400 0.089 0.000 2.200 22 D HA -0.265 4.374 4.640 -0.002 0.000 0.192 22 D C 1.727 178.112 176.300 0.142 0.000 1.008 22 D CA 1.733 55.803 54.000 0.117 0.000 0.872 22 D CB -0.759 40.091 40.800 0.083 0.000 0.923 22 D HN 0.552 nan 8.370 nan 0.000 0.447 23 E N -0.386 119.873 120.200 0.099 0.000 2.017 23 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 23 E C 2.145 178.844 176.600 0.166 0.000 0.997 23 E CA 1.089 57.546 56.400 0.096 0.000 0.804 23 E CB -0.301 29.454 29.700 0.091 0.000 0.757 23 E HN 0.296 nan 8.360 nan 0.000 0.448 24 M N 1.269 120.952 119.600 0.138 0.000 2.115 24 M HA -0.230 4.249 4.480 -0.002 0.000 0.258 24 M C 2.374 178.810 176.300 0.225 0.000 1.071 24 M CA 1.650 57.037 55.300 0.145 0.000 1.100 24 M CB -0.662 31.991 32.600 0.087 0.000 1.292 24 M HN 0.138 nan 8.290 nan 0.000 0.415 25 L N -0.363 120.991 121.223 0.218 0.000 2.034 25 L HA -0.307 4.032 4.340 -0.002 0.000 0.217 25 L C 2.511 179.605 176.870 0.374 0.000 1.077 25 L CA 2.155 57.162 54.840 0.278 0.000 0.769 25 L CB -0.971 41.230 42.059 0.236 0.000 0.890 25 L HN 0.320 nan 8.230 nan 0.000 0.435 26 F N -0.008 120.061 119.950 0.198 0.000 2.102 26 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 26 F C 2.352 178.289 175.800 0.228 0.000 1.105 26 F CA 1.378 59.501 58.000 0.204 0.000 1.239 26 F CB -0.084 38.945 39.000 0.049 0.000 0.991 26 F HN -0.118 nan 8.300 nan 0.000 0.474 27 I N -0.006 120.848 120.570 0.473 0.000 2.069 27 I HA -0.356 3.812 4.170 -0.002 0.000 0.237 27 I C 2.347 178.689 176.117 0.375 0.000 1.053 27 I CA 1.888 63.418 61.300 0.383 0.000 1.311 27 I CB -1.746 36.406 38.000 0.254 0.000 1.030 27 I HN 0.273 nan 8.210 nan 0.000 0.398 28 Y N 2.479 122.894 120.300 0.191 0.000 1.993 28 Y HA -0.415 4.133 4.550 -0.003 0.000 0.267 28 Y C 3.051 178.998 175.900 0.079 0.000 1.155 28 Y CA 2.870 61.033 58.100 0.106 0.000 1.105 28 Y CB -0.915 37.584 38.460 0.065 0.000 0.960 28 Y HN 0.380 nan 8.280 nan 0.000 0.486 29 S N -0.424 115.299 115.700 0.038 0.000 2.393 29 S HA -0.406 4.063 4.470 -0.002 0.000 0.235 29 S C 1.764 176.191 174.600 -0.289 0.000 1.061 29 S CA 2.247 60.385 58.200 -0.104 0.000 1.129 29 S CB -1.316 61.942 63.200 0.097 0.000 1.011 29 S HN 0.737 nan 8.310 nan 0.000 0.436 30 H N -0.303 118.596 119.070 -0.285 0.000 2.363 30 H HA 0.125 4.680 4.556 -0.001 0.000 0.301 30 H C 1.862 177.060 175.328 -0.217 0.000 1.074 30 H CA 1.269 57.169 56.048 -0.246 0.000 1.354 30 H CB -0.941 28.678 29.762 -0.239 0.000 1.397 30 H HN 0.593 nan 8.280 nan 0.000 0.516 31 Y N 2.359 122.601 120.300 -0.097 0.000 1.993 31 Y HA -0.338 4.211 4.550 -0.002 0.000 0.267 31 Y C 2.096 177.727 175.900 -0.449 0.000 1.155 31 Y CA 1.833 59.789 58.100 -0.239 0.000 1.105 31 Y CB -0.076 38.288 38.460 -0.159 0.000 0.960 31 Y HN -0.081 nan 8.280 nan 0.000 0.486 32 K N -0.011 120.027 120.400 -0.603 0.000 2.173 32 K HA -0.296 4.023 4.320 -0.002 0.000 0.207 32 K C 2.031 178.055 176.600 -0.960 0.000 1.046 32 K CA 1.977 57.575 56.287 -1.148 0.000 0.929 32 K CB -0.559 30.574 32.500 -2.279 0.000 0.720 32 K HN 0.474 nan 8.250 nan 0.000 0.453 33 Q N 0.166 119.558 119.800 -0.681 0.000 2.187 33 Q HA 0.080 4.419 4.340 -0.002 0.000 0.199 33 Q C 1.724 177.538 176.000 -0.311 0.000 0.957 33 Q CA 1.333 56.975 55.803 -0.269 0.000 0.857 33 Q CB -0.055 28.551 28.738 -0.220 0.000 0.929 33 Q HN 0.277 nan 8.270 nan 0.000 0.453 34 A N -0.820 121.724 122.820 -0.459 0.000 2.067 34 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 34 A C 1.954 179.148 177.584 -0.650 0.000 1.156 34 A CA 1.616 53.290 52.037 -0.606 0.000 0.683 34 A CB -0.321 18.149 19.000 -0.883 0.000 0.808 34 A HN 0.537 nan 8.150 nan 0.000 0.455 35 T N -5.281 108.918 114.554 -0.592 0.000 2.964 35 T HA 0.190 4.539 4.350 -0.002 0.000 0.249 35 T C 1.463 176.006 174.700 -0.261 0.000 1.000 35 T CA 0.921 62.755 62.100 -0.443 0.000 0.992 35 T CB 0.039 68.602 68.868 -0.509 0.000 1.087 35 T HN -0.022 nan 8.240 nan 0.000 0.489 36 V N 1.220 120.989 119.914 -0.242 0.000 2.521 36 V HA 0.595 4.714 4.120 -0.002 0.000 0.239 36 V C 1.701 177.823 176.094 0.047 0.000 1.053 36 V CA 1.169 63.440 62.300 -0.048 0.000 1.073 36 V CB -0.518 31.317 31.823 0.021 0.000 0.746 36 V HN 1.003 nan 8.190 nan 0.000 0.476 37 G N -0.145 108.713 108.800 0.097 0.000 2.318 37 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.367 37 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.367 37 G C -1.554 173.488 174.900 0.238 0.000 1.260 37 G CA -0.428 44.729 45.100 0.094 0.000 1.055 37 G HN 0.157 nan 8.290 nan 0.000 0.484 38 D N 0.454 120.883 120.400 0.048 0.000 2.458 38 D HA 0.215 4.854 4.640 -0.002 0.000 0.243 38 D C 1.277 177.393 176.300 -0.307 0.000 1.146 38 D CA 0.241 54.183 54.000 -0.097 0.000 0.877 38 D CB 1.038 41.761 40.800 -0.129 0.000 1.176 38 D HN 0.577 nan 8.370 nan 0.000 0.461 39 I N 2.659 122.664 120.570 -0.943 0.000 3.153 39 I HA -0.314 3.855 4.170 -0.002 0.000 0.330 39 I C 0.555 176.265 176.117 -0.678 0.000 1.198 39 I CA 0.857 61.204 61.300 -1.589 0.000 1.475 39 I CB 0.281 37.231 38.000 -1.750 0.000 1.295 39 I HN 0.433 nan 8.210 nan 0.000 0.540 40 N N 3.985 122.395 118.700 -0.483 0.000 2.622 40 N HA 0.139 4.878 4.740 -0.002 0.000 0.293 40 N C -0.902 174.603 175.510 -0.008 0.000 1.788 40 N CA -0.414 52.548 53.050 -0.146 0.000 0.860 40 N CB 0.510 38.963 38.487 -0.057 0.000 1.388 40 N HN 0.555 nan 8.380 nan 0.000 0.496 41 T N -2.894 111.692 114.554 0.053 0.000 2.896 41 T HA 0.478 4.827 4.350 -0.002 0.000 0.297 41 T C -0.819 174.086 174.700 0.340 0.000 1.108 41 T CA -0.677 61.555 62.100 0.220 0.000 1.004 41 T CB 2.369 71.435 68.868 0.331 0.000 1.159 41 T HN -0.032 nan 8.240 nan 0.000 0.499 42 E N 1.376 121.687 120.200 0.186 0.000 2.313 42 E HA 0.227 4.576 4.350 -0.002 0.000 0.276 42 E C 0.226 176.702 176.600 -0.208 0.000 1.031 42 E CA -0.486 55.923 56.400 0.016 0.000 0.857 42 E CB 1.410 31.090 29.700 -0.033 0.000 1.040 42 E HN 0.574 nan 8.360 nan 0.000 0.408 43 R N 3.285 123.333 120.500 -0.754 0.000 2.640 43 R HA 0.049 4.388 4.340 -0.002 0.000 0.270 43 R C -1.969 173.978 176.300 -0.587 0.000 1.024 43 R CA -0.774 54.495 56.100 -1.384 0.000 1.085 43 R CB 0.024 29.437 30.300 -1.478 0.000 0.963 43 R HN 0.225 nan 8.270 nan 0.000 0.426 44 P HA 0.177 nan 4.420 nan 0.000 0.274 44 P C -0.608 176.564 177.300 -0.212 0.000 1.264 44 P CA -0.297 62.684 63.100 -0.198 0.000 0.795 44 P CB 0.701 32.342 31.700 -0.100 0.000 1.064 45 G N -2.161 106.534 108.800 -0.174 0.000 2.975 45 G HA2 0.643 4.601 3.960 -0.002 0.000 0.291 45 G HA3 0.643 4.601 3.960 -0.002 0.000 0.291 45 G C -0.743 174.032 174.900 -0.209 0.000 1.334 45 G CA -0.721 44.273 45.100 -0.177 0.000 0.843 45 G HN 0.507 nan 8.290 nan 0.000 0.548 46 M N -2.063 117.424 119.600 -0.188 0.000 7.319 46 M HA -0.232 4.247 4.480 -0.002 0.000 0.235 46 M C 0.455 176.528 176.300 -0.378 0.000 0.480 46 M CA 1.470 56.648 55.300 -0.204 0.000 1.311 46 M CB -1.089 31.415 32.600 -0.160 0.000 0.421 46 M HN 0.273 nan 8.290 nan 0.000 0.637 47 L N 0.435 121.425 121.223 -0.390 0.000 2.978 47 L HA 0.260 4.599 4.340 -0.002 0.000 0.239 47 L C 0.030 176.514 176.870 -0.643 0.000 1.293 47 L CA -0.099 54.349 54.840 -0.653 0.000 1.085 47 L CB -0.549 41.378 42.059 -0.220 0.000 1.432 47 L HN 0.424 nan 8.230 nan 0.000 0.512 48 D N -0.304 119.755 120.400 -0.568 0.000 2.943 48 D HA 0.129 4.768 4.640 -0.002 0.000 0.249 48 D C 1.112 177.264 176.300 -0.246 0.000 1.231 48 D CA -0.314 53.507 54.000 -0.298 0.000 0.979 48 D CB 0.213 40.911 40.800 -0.170 0.000 1.053 48 D HN 0.049 nan 8.370 nan 0.000 0.504 49 F N 0.767 120.723 119.950 0.010 0.000 2.216 49 F HA -0.033 4.493 4.527 -0.002 0.000 0.300 49 F C 2.388 178.206 175.800 0.030 0.000 1.085 49 F CA 0.770 58.783 58.000 0.021 0.000 1.326 49 F CB -0.309 38.702 39.000 0.018 0.000 1.027 49 F HN 0.220 nan 8.300 nan 0.000 0.497 50 K N 0.559 121.065 120.400 0.175 0.000 2.026 50 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 50 K C 2.435 179.077 176.600 0.069 0.000 1.048 50 K CA 1.593 57.939 56.287 0.099 0.000 0.929 50 K CB -0.831 31.698 32.500 0.049 0.000 0.713 50 K HN 0.247 nan 8.250 nan 0.000 0.439 51 G N 1.347 110.176 108.800 0.049 0.000 2.552 51 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.216 51 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.216 51 G C 1.247 176.237 174.900 0.150 0.000 1.240 51 G CA 1.218 46.355 45.100 0.062 0.000 0.796 51 G HN 0.335 nan 8.290 nan 0.000 0.568 52 K N 0.790 121.268 120.400 0.130 0.000 2.144 52 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 52 K C 2.854 179.619 176.600 0.275 0.000 1.047 52 K CA 1.171 57.573 56.287 0.192 0.000 0.927 52 K CB -0.295 32.290 32.500 0.142 0.000 0.716 52 K HN 0.311 nan 8.250 nan 0.000 0.454 53 A N 1.924 124.878 122.820 0.222 0.000 1.841 53 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 53 A C 1.941 179.660 177.584 0.225 0.000 1.199 53 A CA 1.862 54.021 52.037 0.202 0.000 0.621 53 A CB -0.473 18.616 19.000 0.149 0.000 0.835 53 A HN 0.216 nan 8.150 nan 0.000 0.445 54 K N -1.917 118.580 120.400 0.161 0.000 2.074 54 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 54 K C 1.812 178.649 176.600 0.394 0.000 1.048 54 K CA 1.789 58.163 56.287 0.145 0.000 0.926 54 K CB -0.312 32.009 32.500 -0.299 0.000 0.713 54 K HN 0.698 nan 8.250 nan 0.000 0.444 55 W N 2.724 124.165 121.300 0.235 0.000 2.332 55 W HA -0.237 4.421 4.660 -0.004 0.000 0.321 55 W C 1.692 178.352 176.519 0.236 0.000 1.219 55 W CA 1.801 59.310 57.345 0.274 0.000 1.277 55 W CB -0.231 29.323 29.460 0.156 0.000 1.161 55 W HN 0.083 nan 8.180 nan 0.000 0.476 56 D N 0.062 120.771 120.400 0.516 0.000 2.116 56 D HA -0.261 4.378 4.640 -0.002 0.000 0.193 56 D C 2.181 178.570 176.300 0.148 0.000 0.998 56 D CA 2.164 56.367 54.000 0.338 0.000 0.836 56 D CB -1.094 39.899 40.800 0.322 0.000 0.951 56 D HN 0.277 nan 8.370 nan 0.000 0.449 57 A N 0.949 123.894 122.820 0.209 0.000 1.892 57 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 57 A C 2.106 179.789 177.584 0.166 0.000 1.188 57 A CA 1.660 53.815 52.037 0.197 0.000 0.631 57 A CB -1.168 17.992 19.000 0.267 0.000 0.822 57 A HN 0.393 nan 8.150 nan 0.000 0.447 58 W N 1.379 122.634 121.300 -0.075 0.000 2.388 58 W HA -0.149 4.512 4.660 0.000 0.000 0.294 58 W C 1.809 178.135 176.519 -0.321 0.000 1.212 58 W CA 1.323 58.531 57.345 -0.228 0.000 1.271 58 W CB -0.974 28.322 29.460 -0.272 0.000 1.126 58 W HN 0.489 nan 8.180 nan 0.000 0.535 59 N N 0.091 118.572 118.700 -0.364 0.000 2.104 59 N HA -0.229 4.510 4.740 -0.002 0.000 0.190 59 N C 1.581 176.963 175.510 -0.214 0.000 1.024 59 N CA 1.791 54.532 53.050 -0.514 0.000 0.853 59 N CB -0.496 37.675 38.487 -0.527 0.000 1.008 59 N HN -0.010 nan 8.380 nan 0.000 0.424 60 Q N -0.338 119.416 119.800 -0.077 0.000 2.557 60 Q HA 0.034 4.373 4.340 -0.002 0.000 0.217 60 Q C 0.398 176.369 176.000 -0.049 0.000 0.978 60 Q CA 0.505 56.294 55.803 -0.023 0.000 0.950 60 Q CB -0.021 28.743 28.738 0.042 0.000 0.991 60 Q HN 0.537 nan 8.270 nan 0.000 0.533 61 L N -0.177 120.995 121.223 -0.084 0.000 3.168 61 L HA 0.223 4.562 4.340 -0.002 0.000 0.277 61 L C 0.471 177.278 176.870 -0.105 0.000 1.245 61 L CA -0.267 54.508 54.840 -0.108 0.000 1.035 61 L CB 0.520 42.488 42.059 -0.151 0.000 1.399 61 L HN -0.071 nan 8.230 nan 0.000 0.580 62 K N 0.449 120.770 120.400 -0.131 0.000 2.485 62 K HA 0.223 4.542 4.320 -0.002 0.000 0.277 62 K C 1.272 177.818 176.600 -0.090 0.000 0.990 62 K CA 1.264 57.469 56.287 -0.136 0.000 0.994 62 K CB 0.576 32.990 32.500 -0.144 0.000 0.906 62 K HN 0.214 nan 8.250 nan 0.000 0.488 63 G N 2.189 110.940 108.800 -0.081 0.000 2.579 63 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.222 63 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.222 63 G C 0.302 175.167 174.900 -0.059 0.000 1.201 63 G CA 0.257 45.320 45.100 -0.061 0.000 0.710 63 G HN 0.730 nan 8.290 nan 0.000 0.516 64 T N 2.126 116.640 114.554 -0.067 0.000 2.898 64 T HA 0.372 4.721 4.350 -0.002 0.000 0.331 64 T C 1.010 175.667 174.700 -0.073 0.000 1.085 64 T CA 1.122 63.179 62.100 -0.072 0.000 1.129 64 T CB 0.741 69.544 68.868 -0.109 0.000 1.054 64 T HN 1.608 nan 8.240 nan 0.000 0.540 65 S N 1.425 117.083 115.700 -0.070 0.000 2.578 65 S HA 0.336 4.805 4.470 -0.002 0.000 0.283 65 S C 1.068 175.601 174.600 -0.112 0.000 1.195 65 S CA -0.991 57.162 58.200 -0.078 0.000 1.050 65 S CB 1.286 64.449 63.200 -0.061 0.000 1.012 65 S HN 0.642 nan 8.310 nan 0.000 0.511 66 K N 0.918 121.235 120.400 -0.138 0.000 2.152 66 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 66 K C 1.808 178.281 176.600 -0.211 0.000 1.048 66 K CA 1.341 57.501 56.287 -0.213 0.000 0.933 66 K CB -0.097 32.270 32.500 -0.222 0.000 0.721 66 K HN 0.587 nan 8.250 nan 0.000 0.447 67 E N 1.322 121.439 120.200 -0.137 0.000 2.017 67 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 67 E C 1.746 178.307 176.600 -0.066 0.000 0.997 67 E CA 1.226 57.566 56.400 -0.100 0.000 0.804 67 E CB -0.170 29.492 29.700 -0.064 0.000 0.757 67 E HN 0.282 nan 8.360 nan 0.000 0.448 68 D N 0.560 120.932 120.400 -0.046 0.000 2.084 68 D HA -0.147 4.491 4.640 -0.002 0.000 0.194 68 D C 1.859 178.168 176.300 0.016 0.000 0.990 68 D CA 1.404 55.403 54.000 -0.001 0.000 0.826 68 D CB -0.269 40.529 40.800 -0.003 0.000 0.971 68 D HN 0.110 nan 8.370 nan 0.000 0.453 69 A N 1.714 124.502 122.820 -0.053 0.000 1.870 69 A HA -0.307 4.012 4.320 -0.002 0.000 0.219 69 A C 2.366 179.946 177.584 -0.006 0.000 1.286 69 A CA 2.759 54.753 52.037 -0.072 0.000 0.682 69 A CB -1.050 17.821 19.000 -0.214 0.000 0.844 69 A HN 0.205 nan 8.150 nan 0.000 0.460 70 M N -0.997 118.490 119.600 -0.188 0.000 2.073 70 M HA -0.230 4.248 4.480 -0.002 0.000 0.258 70 M C 2.330 178.728 176.300 0.162 0.000 1.070 70 M CA 2.365 57.563 55.300 -0.170 0.000 1.103 70 M CB -0.533 31.805 32.600 -0.437 0.000 1.321 70 M HN 0.575 nan 8.290 nan 0.000 0.405 71 K N 0.780 121.234 120.400 0.091 0.000 1.988 71 K HA -0.243 4.076 4.320 -0.002 0.000 0.221 71 K C 2.133 178.848 176.600 0.191 0.000 1.053 71 K CA 2.639 59.004 56.287 0.129 0.000 0.959 71 K CB -0.329 32.219 32.500 0.079 0.000 0.728 71 K HN 0.439 nan 8.250 nan 0.000 0.447 72 S N -0.037 115.789 115.700 0.210 0.000 2.372 72 S HA -0.279 4.190 4.470 -0.002 0.000 0.227 72 S C 2.039 176.820 174.600 0.302 0.000 1.044 72 S CA 1.559 59.914 58.200 0.258 0.000 1.050 72 S CB -1.125 62.279 63.200 0.339 0.000 0.901 72 S HN 0.540 nan 8.310 nan 0.000 0.447 73 Y N 3.080 123.502 120.300 0.203 0.000 1.993 73 Y HA -0.245 4.304 4.550 -0.002 0.000 0.267 73 Y C 2.160 178.188 175.900 0.213 0.000 1.155 73 Y CA 2.030 60.274 58.100 0.240 0.000 1.105 73 Y CB -0.679 37.973 38.460 0.321 0.000 0.960 73 Y HN 0.275 nan 8.280 nan 0.000 0.486 74 I N 0.183 120.955 120.570 0.337 0.000 2.194 74 I HA -0.353 3.815 4.170 -0.002 0.000 0.246 74 I C 2.017 178.151 176.117 0.027 0.000 1.093 74 I CA 1.626 63.012 61.300 0.144 0.000 1.355 74 I CB -0.804 37.349 38.000 0.254 0.000 1.046 74 I HN 0.330 nan 8.210 nan 0.000 0.413 75 D N 1.456 121.896 120.400 0.068 0.000 2.108 75 D HA -0.247 4.391 4.640 -0.002 0.000 0.190 75 D C 2.010 178.284 176.300 -0.043 0.000 0.995 75 D CA 1.626 55.639 54.000 0.021 0.000 0.834 75 D CB -0.440 40.386 40.800 0.044 0.000 0.967 75 D HN 0.180 nan 8.370 nan 0.000 0.446 76 K N 1.178 121.546 120.400 -0.053 0.000 2.059 76 K HA -0.162 4.157 4.320 -0.002 0.000 0.212 76 K C 2.023 178.529 176.600 -0.157 0.000 1.050 76 K CA 1.191 57.388 56.287 -0.151 0.000 0.927 76 K CB -0.676 31.736 32.500 -0.148 0.000 0.714 76 K HN 0.025 nan 8.250 nan 0.000 0.447 77 V N 1.711 121.510 119.914 -0.192 0.000 2.231 77 V HA -0.312 3.806 4.120 -0.002 0.000 0.250 77 V C 2.368 178.391 176.094 -0.119 0.000 1.058 77 V CA 2.353 64.534 62.300 -0.199 0.000 1.022 77 V CB -0.640 31.024 31.823 -0.265 0.000 0.640 77 V HN 0.425 nan 8.190 nan 0.000 0.445 78 E N -0.106 120.039 120.200 -0.091 0.000 2.070 78 E HA -0.301 4.048 4.350 -0.002 0.000 0.197 78 E C 2.203 178.750 176.600 -0.089 0.000 1.004 78 E CA 1.726 58.086 56.400 -0.067 0.000 0.805 78 E CB -0.398 29.276 29.700 -0.043 0.000 0.744 78 E HN 0.794 nan 8.360 nan 0.000 0.451 79 E N 0.705 120.839 120.200 -0.110 0.000 2.070 79 E HA -0.198 4.150 4.350 -0.002 0.000 0.197 79 E C 2.251 178.746 176.600 -0.175 0.000 1.004 79 E CA 1.060 57.376 56.400 -0.140 0.000 0.805 79 E CB -0.073 29.527 29.700 -0.167 0.000 0.744 79 E HN 0.208 nan 8.360 nan 0.000 0.451 80 L N 0.159 121.285 121.223 -0.162 0.000 2.217 80 L HA -0.095 4.244 4.340 -0.002 0.000 0.211 80 L C 2.485 179.281 176.870 -0.123 0.000 1.107 80 L CA 0.790 55.525 54.840 -0.174 0.000 0.783 80 L CB -0.311 41.729 42.059 -0.032 0.000 0.919 80 L HN 0.046 nan 8.230 nan 0.000 0.442 81 K N 0.722 121.074 120.400 -0.081 0.000 2.103 81 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 81 K C 2.090 178.652 176.600 -0.063 0.000 1.048 81 K CA 1.487 57.746 56.287 -0.048 0.000 0.930 81 K CB -0.061 32.414 32.500 -0.042 0.000 0.716 81 K HN 0.321 nan 8.250 nan 0.000 0.444 82 K N 0.895 121.235 120.400 -0.100 0.000 1.991 82 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 82 K C 2.127 178.635 176.600 -0.153 0.000 1.045 82 K CA 1.005 57.230 56.287 -0.104 0.000 0.937 82 K CB -0.079 32.357 32.500 -0.106 0.000 0.720 82 K HN -0.011 nan 8.250 nan 0.000 0.438 83 K N -0.180 120.054 120.400 -0.276 0.000 2.160 83 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 83 K C 1.085 177.352 176.600 -0.555 0.000 1.047 83 K CA 1.686 57.675 56.287 -0.496 0.000 0.930 83 K CB 0.100 32.133 32.500 -0.778 0.000 0.720 83 K HN 0.192 nan 8.250 nan 0.000 0.450 84 Y N -1.780 118.500 120.300 -0.034 0.000 2.494 84 Y HA 0.305 4.854 4.550 -0.002 0.000 0.271 84 Y C 0.641 176.526 175.900 -0.024 0.000 1.113 84 Y CA 0.151 58.234 58.100 -0.028 0.000 1.240 84 Y CB 1.016 39.459 38.460 -0.029 0.000 1.268 84 Y HN 0.137 nan 8.280 nan 0.000 0.510 85 G N 1.252 110.104 108.800 0.087 0.000 2.692 85 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.686 85 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.686 85 G C -1.031 173.896 174.900 0.045 0.000 1.243 85 G CA -0.664 44.464 45.100 0.047 0.000 0.782 85 G HN -0.031 nan 8.290 nan 0.000 0.625 86 I N 0.000 120.583 120.570 0.022 0.000 2.984 86 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 86 I CA 0.000 61.309 61.300 0.016 0.000 1.566 86 I CB 0.000 38.005 38.000 0.008 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494