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 1fd7_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.201 nan 4.420 nan 0.000 0.267 2 P C -0.192 177.114 177.300 0.011 0.000 1.201 2 P CA 0.212 63.323 63.100 0.018 0.000 0.775 2 P CB 0.623 32.340 31.700 0.030 0.000 0.854 3 Q N -0.599 119.205 119.800 0.006 0.000 2.317 3 Q HA 0.107 4.447 4.340 0.000 0.000 0.220 3 Q C 0.417 176.416 176.000 -0.002 0.000 0.873 3 Q CA 0.412 56.216 55.803 0.002 0.000 0.936 3 Q CB 0.705 29.443 28.738 0.000 0.000 1.105 3 Q HN 0.758 nan 8.270 nan 0.000 0.520 4 T N -3.766 110.786 114.554 -0.003 0.000 2.864 4 T HA 0.357 4.708 4.350 0.000 0.000 0.299 4 T C 0.582 175.274 174.700 -0.014 0.000 1.166 4 T CA -0.790 61.304 62.100 -0.010 0.000 1.007 4 T CB 1.036 69.895 68.868 -0.014 0.000 1.219 4 T HN 0.053 nan 8.240 nan 0.000 0.506 5 I N 0.632 121.186 120.570 -0.025 0.000 2.361 5 I HA -0.129 4.041 4.170 0.000 0.000 0.251 5 I C 2.140 178.234 176.117 -0.038 0.000 1.133 5 I CA 1.627 62.904 61.300 -0.038 0.000 1.413 5 I CB -0.188 37.779 38.000 -0.055 0.000 1.073 5 I HN 0.861 nan 8.210 nan 0.000 0.424 6 T N 0.313 114.847 114.554 -0.033 0.000 2.821 6 T HA -0.153 4.197 4.350 0.000 0.000 0.267 6 T C 1.678 176.370 174.700 -0.014 0.000 1.046 6 T CA 1.410 63.492 62.100 -0.031 0.000 1.139 6 T CB -0.174 68.676 68.868 -0.031 0.000 0.871 6 T HN 0.464 nan 8.240 nan 0.000 0.454 7 E N 0.588 120.784 120.200 -0.006 0.000 2.072 7 E HA -0.027 4.323 4.350 0.000 0.000 0.191 7 E C 2.191 178.807 176.600 0.026 0.000 0.985 7 E CA 0.671 57.074 56.400 0.006 0.000 0.801 7 E CB -0.190 29.513 29.700 0.004 0.000 0.750 7 E HN 0.366 nan 8.360 nan 0.000 0.452 8 L N 0.470 121.712 121.223 0.032 0.000 2.027 8 L HA -0.174 4.166 4.340 0.000 0.000 0.206 8 L C 2.566 179.513 176.870 0.128 0.000 1.074 8 L CA 1.138 56.027 54.840 0.081 0.000 0.745 8 L CB -0.266 41.826 42.059 0.056 0.000 0.898 8 L HN 0.269 nan 8.230 nan 0.000 0.433 9 c N -0.336 118.283 118.600 0.032 0.000 2.413 9 c HA -0.155 4.415 4.570 0.000 0.000 0.277 9 c C 3.022 177.165 174.090 0.089 0.000 1.265 9 c CA 1.471 57.801 56.329 0.002 0.000 1.752 9 c CB -0.860 41.601 42.510 -0.082 0.000 1.998 9 c HN 0.663 nan 8.230 nan 0.000 0.489 10 S N 0.246 115.981 115.700 0.059 0.000 2.442 10 S HA -0.133 4.338 4.470 0.000 0.000 0.236 10 S C 1.462 176.092 174.600 0.050 0.000 1.007 10 S CA 1.095 59.322 58.200 0.045 0.000 0.965 10 S CB -0.402 62.807 63.200 0.015 0.000 0.773 10 S HN 0.738 nan 8.310 nan 0.000 0.504 11 E N -0.429 119.808 120.200 0.062 0.000 2.418 11 E HA -0.023 4.327 4.350 0.000 0.000 0.197 11 E C -0.630 175.826 176.600 -0.240 0.000 1.026 11 E CA 0.522 56.862 56.400 -0.098 0.000 0.862 11 E CB 0.096 29.701 29.700 -0.159 0.000 0.799 11 E HN 0.542 nan 8.360 nan 0.000 0.518 12 Y N 0.283 120.599 120.300 0.027 0.000 2.409 12 Y HA 0.352 4.902 4.550 0.000 0.000 0.339 12 Y C 0.591 176.538 175.900 0.077 0.000 1.033 12 Y CA -1.064 57.084 58.100 0.080 0.000 1.094 12 Y CB 1.102 39.619 38.460 0.095 0.000 1.210 12 Y HN -0.269 nan 8.280 nan 0.000 0.456 13 R N 0.500 121.139 120.500 0.232 0.000 2.580 13 R HA 0.243 4.583 4.340 0.000 0.000 0.267 13 R C -0.114 176.333 176.300 0.246 0.000 1.125 13 R CA -0.480 55.727 56.100 0.179 0.000 1.188 13 R CB 0.048 30.427 30.300 0.131 0.000 1.155 13 R HN 0.866 nan 8.270 nan 0.000 0.586 14 N N -1.468 117.344 118.700 0.187 0.000 2.725 14 N HA -0.215 4.525 4.740 0.000 0.000 0.249 14 N C -1.023 174.622 175.510 0.225 0.000 1.103 14 N CA 1.078 54.258 53.050 0.216 0.000 0.707 14 N CB -1.166 37.482 38.487 0.269 0.000 1.043 14 N HN 0.770 nan 8.380 nan 0.000 0.553 15 T N -2.579 112.039 114.554 0.108 0.000 2.916 15 T HA 0.686 5.036 4.350 0.000 0.000 0.292 15 T C -0.825 173.873 174.700 -0.003 0.000 1.064 15 T CA -0.944 61.145 62.100 -0.018 0.000 1.011 15 T CB 2.800 71.565 68.868 -0.171 0.000 1.152 15 T HN 0.258 nan 8.240 nan 0.000 0.510 16 Q N 0.467 120.252 119.800 -0.026 0.000 2.522 16 Q HA 0.538 4.878 4.340 0.000 0.000 0.285 16 Q C -1.616 174.348 176.000 -0.061 0.000 0.982 16 Q CA -1.224 54.548 55.803 -0.051 0.000 0.805 16 Q CB 1.561 30.248 28.738 -0.085 0.000 1.457 16 Q HN 0.547 nan 8.270 nan 0.000 0.394 17 I N 2.154 122.660 120.570 -0.108 0.000 2.342 17 I HA 0.298 4.468 4.170 0.000 0.000 0.291 17 I C -0.865 175.162 176.117 -0.150 0.000 1.010 17 I CA -0.509 60.735 61.300 -0.093 0.000 1.308 17 I CB 0.228 38.174 38.000 -0.090 0.000 1.400 17 I HN 0.637 nan 8.210 nan 0.000 0.488 18 Y N 4.006 124.241 120.300 -0.108 0.000 2.328 18 Y HA 0.246 4.796 4.550 0.000 0.000 0.337 18 Y C 0.764 176.587 175.900 -0.130 0.000 1.008 18 Y CA -0.268 57.783 58.100 -0.081 0.000 1.129 18 Y CB 1.575 39.996 38.460 -0.063 0.000 1.185 18 Y HN 0.410 nan 8.280 nan 0.000 0.476 19 T N 5.656 120.212 114.554 0.003 0.000 2.733 19 T HA 0.249 4.599 4.350 0.000 0.000 0.294 19 T C 1.073 175.734 174.700 -0.065 0.000 0.956 19 T CA -0.332 61.741 62.100 -0.046 0.000 0.987 19 T CB 0.501 69.340 68.868 -0.049 0.000 0.920 19 T HN 0.465 nan 8.240 nan 0.000 0.470 20 I N 2.504 122.986 120.570 -0.147 0.000 2.499 20 I HA 0.089 4.259 4.170 0.000 0.000 0.243 20 I C 1.426 177.436 176.117 -0.178 0.000 1.085 20 I CA 0.552 61.686 61.300 -0.276 0.000 1.422 20 I CB -1.201 36.481 38.000 -0.530 0.000 1.165 20 I HN 0.688 nan 8.210 nan 0.000 0.440 21 N N 2.330 120.956 118.700 -0.123 0.000 2.714 21 N HA -0.226 4.514 4.740 0.000 0.000 0.253 21 N C -0.792 174.693 175.510 -0.041 0.000 1.024 21 N CA 0.857 53.869 53.050 -0.063 0.000 0.726 21 N CB -0.801 37.661 38.487 -0.042 0.000 0.908 21 N HN 0.563 nan 8.380 nan 0.000 0.542 22 D N -1.119 119.260 120.400 -0.035 0.000 2.683 22 D HA 0.266 4.906 4.640 0.000 0.000 0.246 22 D C -0.997 175.403 176.300 0.167 0.000 1.238 22 D CA -0.560 53.472 54.000 0.054 0.000 0.759 22 D CB 0.785 41.626 40.800 0.068 0.000 1.349 22 D HN 0.366 nan 8.370 nan 0.000 0.426 23 K N 1.172 121.686 120.400 0.190 0.000 2.168 23 K HA 0.486 4.807 4.320 0.000 0.000 0.258 23 K C 0.219 177.034 176.600 0.359 0.000 1.010 23 K CA -0.600 55.815 56.287 0.214 0.000 0.929 23 K CB 0.828 33.381 32.500 0.089 0.000 0.998 23 K HN 0.369 nan 8.250 nan 0.000 0.479 24 I N 2.626 123.359 120.570 0.271 0.000 2.648 24 I HA -0.120 4.050 4.170 0.000 0.000 0.284 24 I C 1.237 177.424 176.117 0.117 0.000 1.153 24 I CA -0.250 61.077 61.300 0.044 0.000 1.426 24 I CB 0.602 38.671 38.000 0.115 0.000 1.381 24 I HN 0.671 nan 8.210 nan 0.000 0.571 25 L N 6.042 127.264 121.223 -0.003 0.000 2.102 25 L HA 0.083 4.424 4.340 0.000 0.000 0.202 25 L C 0.926 177.885 176.870 0.148 0.000 1.076 25 L CA 1.271 56.167 54.840 0.093 0.000 0.761 25 L CB 0.021 42.109 42.059 0.048 0.000 0.921 25 L HN 0.752 nan 8.230 nan 0.000 0.444 26 S N -1.872 113.825 115.700 -0.004 0.000 2.549 26 S HA 0.468 4.938 4.470 0.000 0.000 0.280 26 S C -1.220 173.246 174.600 -0.223 0.000 1.109 26 S CA -0.590 57.555 58.200 -0.092 0.000 0.905 26 S CB 1.368 64.514 63.200 -0.090 0.000 1.081 26 S HN 0.190 nan 8.310 nan 0.000 0.477 27 Y N 1.444 121.397 120.300 -0.579 0.000 2.350 27 Y HA 0.655 5.205 4.550 0.001 0.000 0.338 27 Y C -0.976 174.720 175.900 -0.339 0.000 0.961 27 Y CA -0.188 57.593 58.100 -0.533 0.000 1.100 27 Y CB 2.065 39.988 38.460 -0.895 0.000 1.179 27 Y HN 0.843 nan 8.280 nan 0.000 0.454 28 T N 6.642 120.752 114.554 -0.741 0.000 2.841 28 T HA 0.313 4.663 4.350 0.000 0.000 0.285 28 T C -1.488 172.817 174.700 -0.659 0.000 0.991 28 T CA -0.791 60.992 62.100 -0.529 0.000 0.966 28 T CB 1.335 70.025 68.868 -0.296 0.000 0.962 28 T HN 0.699 nan 8.240 nan 0.000 0.438 29 E N 1.908 121.846 120.200 -0.437 0.000 2.256 29 E HA 0.573 4.924 4.350 0.000 0.000 0.268 29 E C -1.314 175.207 176.600 -0.130 0.000 0.877 29 E CA -0.584 55.643 56.400 -0.289 0.000 0.757 29 E CB 1.662 31.263 29.700 -0.164 0.000 1.183 29 E HN 0.531 nan 8.360 nan 0.000 0.418 30 S N 3.854 119.495 115.700 -0.099 0.000 2.513 30 S HA 0.434 4.904 4.470 0.000 0.000 0.299 30 S C 0.178 174.757 174.600 -0.035 0.000 1.087 30 S CA -0.659 57.505 58.200 -0.060 0.000 1.012 30 S CB 0.971 64.134 63.200 -0.062 0.000 1.044 30 S HN 0.656 nan 8.310 nan 0.000 0.485 31 M N 3.063 122.650 119.600 -0.023 0.000 2.412 31 M HA 0.578 5.059 4.480 0.000 0.000 0.315 31 M C 0.369 176.661 176.300 -0.013 0.000 1.092 31 M CA -0.623 54.669 55.300 -0.013 0.000 0.974 31 M CB 0.303 32.900 32.600 -0.005 0.000 1.437 31 M HN 0.474 nan 8.290 nan 0.000 0.524 32 A N 1.692 124.501 122.820 -0.018 0.000 2.462 32 A HA 0.585 4.905 4.320 0.000 0.000 0.243 32 A C 0.861 178.437 177.584 -0.013 0.000 1.076 32 A CA 0.104 52.132 52.037 -0.015 0.000 0.773 32 A CB -0.219 18.770 19.000 -0.019 0.000 1.010 32 A HN 0.611 nan 8.150 nan 0.000 0.493 33 G N 0.988 109.782 108.800 -0.010 0.000 2.265 33 G HA2 0.370 4.330 3.960 0.000 0.000 0.240 33 G HA3 0.370 4.330 3.960 0.000 0.000 0.240 33 G C 0.543 175.438 174.900 -0.008 0.000 1.270 33 G CA 0.227 45.323 45.100 -0.007 0.000 0.901 33 G HN 0.931 nan 8.290 nan 0.000 0.507 34 K N 0.388 120.784 120.400 -0.006 0.000 3.547 34 K HA -0.144 4.176 4.320 0.000 0.000 0.309 34 K C 0.883 177.479 176.600 -0.007 0.000 1.324 34 K CA 1.247 57.532 56.287 -0.005 0.000 0.988 34 K CB -0.872 31.625 32.500 -0.006 0.000 1.261 34 K HN 0.616 nan 8.250 nan 0.000 0.444 35 R N 0.939 121.432 120.500 -0.011 0.000 2.698 35 R HA 0.131 4.471 4.340 0.000 0.000 0.422 35 R C -0.699 175.589 176.300 -0.021 0.000 1.073 35 R CA -0.229 55.861 56.100 -0.017 0.000 1.054 35 R CB 0.471 30.757 30.300 -0.023 0.000 1.373 35 R HN 0.155 nan 8.270 nan 0.000 0.593 36 E N 2.454 122.646 120.200 -0.013 0.000 1.791 36 E HA 0.152 4.502 4.350 0.000 0.000 0.263 36 E C 0.569 177.158 176.600 -0.018 0.000 1.213 36 E CA 0.190 56.581 56.400 -0.015 0.000 0.991 36 E CB 0.269 29.964 29.700 -0.008 0.000 1.068 36 E HN 0.280 nan 8.360 nan 0.000 0.417 37 M N -1.180 118.399 119.600 -0.035 0.000 2.813 37 M HA 0.677 5.157 4.480 0.000 0.000 0.270 37 M C -1.442 174.806 176.300 -0.087 0.000 1.267 37 M CA -1.190 54.085 55.300 -0.041 0.000 0.822 37 M CB 1.579 34.160 32.600 -0.031 0.000 1.671 37 M HN -0.033 nan 8.290 nan 0.000 0.468 38 V N 1.502 121.358 119.914 -0.095 0.000 2.789 38 V HA 0.656 4.776 4.120 0.000 0.000 0.311 38 V C -1.019 174.978 176.094 -0.161 0.000 1.073 38 V CA -0.520 61.663 62.300 -0.195 0.000 0.921 38 V CB 2.299 34.026 31.823 -0.160 0.000 1.009 38 V HN 0.741 nan 8.190 nan 0.000 0.426 39 I N 5.561 125.986 120.570 -0.242 0.000 2.498 39 I HA 0.584 4.755 4.170 0.000 0.000 0.290 39 I C -0.499 175.499 176.117 -0.199 0.000 1.032 39 I CA -0.550 60.653 61.300 -0.162 0.000 1.073 39 I CB 1.866 39.774 38.000 -0.154 0.000 1.251 39 I HN 0.565 nan 8.210 nan 0.000 0.426 40 I N 2.374 122.878 120.570 -0.110 0.000 2.603 40 I HA 0.822 4.992 4.170 0.000 0.000 0.300 40 I C -0.209 175.781 176.117 -0.212 0.000 1.017 40 I CA -0.368 60.837 61.300 -0.159 0.000 1.098 40 I CB 2.239 40.167 38.000 -0.119 0.000 1.279 40 I HN 0.581 nan 8.210 nan 0.000 0.437 41 T N 0.629 114.988 114.554 -0.325 0.000 2.916 41 T HA 0.721 5.072 4.350 0.000 0.000 0.292 41 T C -0.915 173.464 174.700 -0.534 0.000 1.064 41 T CA -0.527 61.391 62.100 -0.303 0.000 1.011 41 T CB 1.805 70.579 68.868 -0.155 0.000 1.152 41 T HN 0.456 nan 8.240 nan 0.000 0.510 42 F N 0.443 120.432 119.950 0.064 0.000 2.598 42 F HA 0.533 5.059 4.527 -0.000 0.000 0.327 42 F C 1.635 177.466 175.800 0.053 0.000 1.057 42 F CA -1.422 56.629 58.000 0.085 0.000 0.957 42 F CB 2.180 41.251 39.000 0.118 0.000 1.278 42 F HN 0.820 nan 8.300 nan 0.000 0.484 43 K N -1.104 119.444 120.400 0.247 0.000 2.365 43 K HA -0.065 4.256 4.320 0.000 0.000 0.199 43 K C 1.525 178.201 176.600 0.127 0.000 1.045 43 K CA 1.427 57.799 56.287 0.142 0.000 0.962 43 K CB -0.296 32.274 32.500 0.116 0.000 0.759 43 K HN 0.583 nan 8.250 nan 0.000 0.469 44 S N 0.332 116.130 115.700 0.163 0.000 2.419 44 S HA -0.054 4.416 4.470 0.000 0.000 0.235 44 S C 1.738 176.394 174.600 0.093 0.000 1.019 44 S CA 0.969 59.241 58.200 0.120 0.000 0.982 44 S CB -0.699 62.579 63.200 0.131 0.000 0.789 44 S HN 0.719 nan 8.310 nan 0.000 0.490 45 G N 0.285 109.140 108.800 0.092 0.000 2.195 45 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 45 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 45 G C -0.262 174.634 174.900 -0.007 0.000 0.990 45 G CA 0.005 45.125 45.100 0.034 0.000 0.639 45 G HN 0.602 nan 8.290 nan 0.000 0.514 46 E N 1.136 121.358 120.200 0.035 0.000 2.360 46 E HA 0.475 4.825 4.350 0.000 0.000 0.269 46 E C -0.294 176.136 176.600 -0.283 0.000 1.022 46 E CA 0.490 56.809 56.400 -0.136 0.000 0.887 46 E CB 0.780 30.479 29.700 -0.003 0.000 0.990 46 E HN 0.153 nan 8.360 nan 0.000 0.426 47 T N 3.258 117.413 114.554 -0.664 0.000 2.848 47 T HA 0.534 4.884 4.350 0.000 0.000 0.285 47 T C -0.984 173.161 174.700 -0.925 0.000 0.995 47 T CA -0.588 61.175 62.100 -0.562 0.000 0.970 47 T CB 0.428 69.110 68.868 -0.309 0.000 0.976 47 T HN 0.209 nan 8.240 nan 0.000 0.441 48 F N 1.420 121.346 119.950 -0.040 0.000 2.603 48 F HA 0.600 5.127 4.527 0.001 0.000 0.317 48 F C 0.106 175.889 175.800 -0.029 0.000 1.066 48 F CA -1.120 56.864 58.000 -0.027 0.000 0.941 48 F CB 1.986 40.993 39.000 0.012 0.000 1.291 48 F HN 0.476 nan 8.300 nan 0.000 0.472 49 Q N -0.068 119.846 119.800 0.190 0.000 2.433 49 Q HA 0.825 5.165 4.340 0.000 0.000 0.279 49 Q C -1.940 174.134 176.000 0.123 0.000 1.105 49 Q CA -1.188 54.674 55.803 0.099 0.000 0.815 49 Q CB 2.587 31.358 28.738 0.056 0.000 1.403 49 Q HN 0.409 nan 8.270 nan 0.000 0.435 50 V N 2.031 121.989 119.914 0.073 0.000 2.350 50 V HA 0.187 4.307 4.120 0.000 0.000 0.276 50 V C -0.026 176.112 176.094 0.072 0.000 1.028 50 V CA -0.504 61.845 62.300 0.083 0.000 0.860 50 V CB 0.894 32.748 31.823 0.052 0.000 0.990 50 V HN 0.756 nan 8.190 nan 0.000 0.453 51 E N 2.504 122.774 120.200 0.118 0.000 2.425 51 E HA 0.147 4.497 4.350 0.000 0.000 0.258 51 E C -0.326 176.328 176.600 0.091 0.000 1.151 51 E CA -0.346 56.122 56.400 0.113 0.000 0.958 51 E CB 0.882 30.684 29.700 0.171 0.000 0.968 51 E HN 0.460 nan 8.360 nan 0.000 0.451 52 V N 3.759 123.719 119.914 0.077 0.000 2.585 52 V HA 0.024 4.144 4.120 0.000 0.000 0.296 52 V C -2.018 174.150 176.094 0.124 0.000 1.035 52 V CA -1.189 61.146 62.300 0.058 0.000 1.084 52 V CB 0.240 32.086 31.823 0.037 0.000 0.953 52 V HN 0.597 nan 8.190 nan 0.000 0.483 53 P HA 0.348 nan 4.420 nan 0.000 0.265 53 P C 0.269 177.686 177.300 0.196 0.000 1.193 53 P CA 0.598 63.752 63.100 0.090 0.000 0.765 53 P CB 0.601 32.289 31.700 -0.019 0.000 0.823 54 G N 0.293 109.324 108.800 0.384 0.000 2.570 54 G HA2 0.199 4.159 3.960 0.000 0.000 0.310 54 G HA3 0.199 4.159 3.960 0.000 0.000 0.310 54 G C 0.576 175.508 174.900 0.052 0.000 1.266 54 G CA -0.312 44.863 45.100 0.124 0.000 0.825 54 G HN 0.190 nan 8.290 nan 0.000 0.483 55 S N 0.278 115.959 115.700 -0.033 0.000 2.469 55 S HA -0.111 4.359 4.470 0.000 0.000 0.238 55 S C 2.267 176.790 174.600 -0.127 0.000 0.998 55 S CA 1.891 60.056 58.200 -0.059 0.000 0.957 55 S CB -0.110 63.056 63.200 -0.057 0.000 0.764 55 S HN 0.599 nan 8.310 nan 0.000 0.514 56 Q N 0.429 120.066 119.800 -0.270 0.000 2.425 56 Q HA 0.043 4.384 4.340 0.000 0.000 0.204 56 Q C -0.444 175.317 176.000 -0.398 0.000 0.933 56 Q CA 0.637 56.217 55.803 -0.371 0.000 0.939 56 Q CB -0.367 28.066 28.738 -0.510 0.000 1.044 56 Q HN 0.602 nan 8.270 nan 0.000 0.513 57 H N 1.191 120.218 119.070 -0.072 0.000 2.463 57 H HA 0.487 5.044 4.556 0.001 0.000 0.332 57 H C 0.195 175.514 175.328 -0.016 0.000 1.127 57 H CA -0.884 55.136 56.048 -0.045 0.000 1.238 57 H CB 1.480 31.225 29.762 -0.029 0.000 1.478 57 H HN 0.218 nan 8.280 nan 0.000 0.499 58 I N -1.228 119.422 120.570 0.132 0.000 2.934 58 I HA 0.248 4.418 4.170 0.000 0.000 0.315 58 I C 0.912 177.077 176.117 0.081 0.000 0.997 58 I CA -0.628 60.722 61.300 0.084 0.000 1.184 58 I CB 1.106 39.148 38.000 0.071 0.000 1.400 58 I HN 0.528 nan 8.210 nan 0.000 0.549 59 D N 1.481 121.913 120.400 0.054 0.000 2.133 59 D HA -0.224 4.416 4.640 0.000 0.000 0.195 59 D C 2.091 178.412 176.300 0.036 0.000 0.997 59 D CA 2.288 56.312 54.000 0.040 0.000 0.840 59 D CB 0.130 40.948 40.800 0.030 0.000 0.947 59 D HN 0.765 nan 8.370 nan 0.000 0.452 60 S N -0.836 114.891 115.700 0.044 0.000 2.469 60 S HA -0.169 4.301 4.470 0.000 0.000 0.238 60 S C 1.767 176.393 174.600 0.042 0.000 0.998 60 S CA 0.632 58.858 58.200 0.042 0.000 0.957 60 S CB -0.351 62.879 63.200 0.050 0.000 0.764 60 S HN 0.390 nan 8.310 nan 0.000 0.514 61 Q N 0.411 120.241 119.800 0.049 0.000 2.389 61 Q HA 0.121 4.461 4.340 0.000 0.000 0.204 61 Q C 1.717 177.695 176.000 -0.036 0.000 0.944 61 Q CA 0.347 56.167 55.803 0.028 0.000 0.908 61 Q CB 0.028 28.806 28.738 0.068 0.000 1.002 61 Q HN 0.389 nan 8.270 nan 0.000 0.493 62 K N 1.353 121.737 120.400 -0.027 0.000 2.032 62 K HA -0.136 4.184 4.320 0.000 0.000 0.209 62 K C 1.758 178.336 176.600 -0.037 0.000 1.048 62 K CA 1.304 57.561 56.287 -0.050 0.000 0.927 62 K CB -0.158 32.330 32.500 -0.021 0.000 0.712 62 K HN 0.158 nan 8.250 nan 0.000 0.441 63 K N 0.439 120.830 120.400 -0.014 0.000 2.148 63 K HA -0.011 4.309 4.320 0.000 0.000 0.204 63 K C 2.138 178.733 176.600 -0.008 0.000 1.050 63 K CA 0.956 57.239 56.287 -0.008 0.000 0.942 63 K CB -0.067 32.435 32.500 0.002 0.000 0.724 63 K HN 0.123 nan 8.250 nan 0.000 0.446 64 A N 1.285 124.102 122.820 -0.006 0.000 1.969 64 A HA -0.105 4.215 4.320 0.000 0.000 0.218 64 A C 2.033 179.610 177.584 -0.012 0.000 1.169 64 A CA 1.051 53.089 52.037 0.001 0.000 0.635 64 A CB -0.432 18.579 19.000 0.018 0.000 0.810 64 A HN 0.150 nan 8.150 nan 0.000 0.445 65 I N -0.154 120.387 120.570 -0.048 0.000 2.226 65 I HA -0.218 3.952 4.170 0.000 0.000 0.245 65 I C 2.319 178.419 176.117 -0.030 0.000 1.100 65 I CA 1.237 62.497 61.300 -0.066 0.000 1.374 65 I CB -0.262 37.637 38.000 -0.169 0.000 1.057 65 I HN 0.269 nan 8.210 nan 0.000 0.413 66 E N 0.465 120.649 120.200 -0.026 0.000 2.150 66 E HA -0.230 4.121 4.350 0.000 0.000 0.193 66 E C 2.123 178.728 176.600 0.009 0.000 0.985 66 E CA 0.880 57.277 56.400 -0.006 0.000 0.814 66 E CB -0.408 29.288 29.700 -0.006 0.000 0.752 66 E HN 0.465 nan 8.360 nan 0.000 0.466 67 R N 0.218 120.722 120.500 0.007 0.000 2.075 67 R HA -0.093 4.248 4.340 0.000 0.000 0.232 67 R C 2.271 178.584 176.300 0.022 0.000 1.126 67 R CA 1.343 57.452 56.100 0.014 0.000 0.963 67 R CB -0.164 30.142 30.300 0.011 0.000 0.858 67 R HN 0.048 nan 8.270 nan 0.000 0.435 68 M N 1.359 120.972 119.600 0.021 0.000 2.149 68 M HA -0.136 4.344 4.480 0.000 0.000 0.261 68 M C 1.625 177.958 176.300 0.054 0.000 1.064 68 M CA 1.812 57.132 55.300 0.033 0.000 1.102 68 M CB -0.013 32.606 32.600 0.031 0.000 1.369 68 M HN 0.027 nan 8.290 nan 0.000 0.408 69 K N -0.287 120.145 120.400 0.053 0.000 2.057 69 K HA -0.151 4.169 4.320 0.000 0.000 0.207 69 K C 1.613 178.274 176.600 0.103 0.000 1.049 69 K CA 1.536 57.876 56.287 0.088 0.000 0.931 69 K CB -0.371 32.171 32.500 0.069 0.000 0.714 69 K HN 0.355 nan 8.250 nan 0.000 0.440 70 D N 0.235 120.672 120.400 0.062 0.000 2.117 70 D HA -0.124 4.516 4.640 0.000 0.000 0.197 70 D C 1.870 178.196 176.300 0.042 0.000 0.987 70 D CA 1.367 55.394 54.000 0.045 0.000 0.829 70 D CB -0.505 40.311 40.800 0.027 0.000 0.961 70 D HN 0.119 nan 8.370 nan 0.000 0.460 71 T N 1.078 115.658 114.554 0.044 0.000 2.788 71 T HA -0.050 4.301 4.350 0.000 0.000 0.268 71 T C 2.179 176.918 174.700 0.064 0.000 1.044 71 T CA 0.499 62.624 62.100 0.043 0.000 1.139 71 T CB -0.204 68.686 68.868 0.037 0.000 0.867 71 T HN 0.127 nan 8.240 nan 0.000 0.454 72 L N 0.434 121.718 121.223 0.101 0.000 2.046 72 L HA -0.058 4.282 4.340 0.000 0.000 0.208 72 L C 2.840 179.789 176.870 0.133 0.000 1.077 72 L CA 1.332 56.265 54.840 0.155 0.000 0.747 72 L CB -0.505 41.680 42.059 0.209 0.000 0.896 72 L HN 0.167 nan 8.230 nan 0.000 0.432 73 R N 0.793 121.321 120.500 0.046 0.000 2.062 73 R HA -0.176 4.164 4.340 0.000 0.000 0.231 73 R C 2.396 178.629 176.300 -0.112 0.000 1.136 73 R CA 1.636 57.581 56.100 -0.258 0.000 0.948 73 R CB -0.292 29.856 30.300 -0.254 0.000 0.845 73 R HN 0.294 nan 8.270 nan 0.000 0.430 74 I N 0.673 121.218 120.570 -0.042 0.000 2.394 74 I HA -0.213 3.957 4.170 0.000 0.000 0.251 74 I C 1.359 177.466 176.117 -0.016 0.000 1.136 74 I CA 1.492 62.774 61.300 -0.031 0.000 1.425 74 I CB -0.023 37.967 38.000 -0.018 0.000 1.079 74 I HN 0.287 nan 8.210 nan 0.000 0.425 75 T N 0.114 114.680 114.554 0.019 0.000 2.821 75 T HA -0.239 4.111 4.350 0.000 0.000 0.267 75 T C 1.563 176.278 174.700 0.025 0.000 1.046 75 T CA 1.713 63.834 62.100 0.034 0.000 1.139 75 T CB -0.434 68.477 68.868 0.071 0.000 0.871 75 T HN 0.512 nan 8.240 nan 0.000 0.454 76 Y N 1.814 122.085 120.300 -0.049 0.000 2.114 76 Y HA -0.066 4.484 4.550 0.000 0.000 0.284 76 Y C 1.963 177.818 175.900 -0.075 0.000 1.143 76 Y CA 1.223 59.285 58.100 -0.063 0.000 1.135 76 Y CB -0.582 37.798 38.460 -0.134 0.000 0.980 76 Y HN 0.108 nan 8.280 nan 0.000 0.499 77 L N -0.244 120.859 121.223 -0.200 0.000 2.141 77 L HA -0.165 4.175 4.340 0.000 0.000 0.209 77 L C 2.308 179.048 176.870 -0.217 0.000 1.094 77 L CA 1.822 56.514 54.840 -0.246 0.000 0.763 77 L CB -0.809 41.197 42.059 -0.088 0.000 0.908 77 L HN 0.434 nan 8.230 nan 0.000 0.437 78 T N -4.784 109.681 114.554 -0.149 0.000 3.065 78 T HA 0.042 4.392 4.350 0.000 0.000 0.252 78 T C 0.743 175.378 174.700 -0.108 0.000 1.099 78 T CA -0.004 62.034 62.100 -0.103 0.000 1.063 78 T CB 0.100 68.933 68.868 -0.059 0.000 0.948 78 T HN 0.356 nan 8.240 nan 0.000 0.506 79 E N 0.511 120.621 120.200 -0.149 0.000 2.957 79 E HA -0.131 4.219 4.350 0.000 0.000 0.287 79 E C -0.808 175.769 176.600 -0.039 0.000 0.976 79 E CA 0.413 56.747 56.400 -0.110 0.000 0.907 79 E CB -2.189 27.450 29.700 -0.101 0.000 1.456 79 E HN 0.514 nan 8.360 nan 0.000 0.421 80 T N 1.301 115.843 114.554 -0.021 0.000 2.870 80 T HA 0.142 4.493 4.350 0.000 0.000 0.300 80 T C 0.403 175.127 174.700 0.041 0.000 0.989 80 T CA 0.078 62.182 62.100 0.007 0.000 1.139 80 T CB 0.698 69.572 68.868 0.009 0.000 0.920 80 T HN 0.058 nan 8.240 nan 0.000 0.537 81 K N 3.133 123.553 120.400 0.033 0.000 2.368 81 K HA 0.294 4.614 4.320 0.000 0.000 0.282 81 K C 0.021 176.648 176.600 0.044 0.000 1.035 81 K CA -0.160 56.156 56.287 0.048 0.000 0.973 81 K CB 0.576 33.090 32.500 0.023 0.000 0.957 81 K HN 0.523 nan 8.250 nan 0.000 0.474 82 I N 2.503 123.111 120.570 0.063 0.000 2.428 82 I HA -0.042 4.128 4.170 0.000 0.000 0.289 82 I C 1.143 177.236 176.117 -0.041 0.000 1.019 82 I CA -0.050 61.266 61.300 0.026 0.000 1.351 82 I CB 1.297 39.341 38.000 0.074 0.000 1.412 82 I HN 0.759 nan 8.210 nan 0.000 0.513 83 D N 5.518 125.892 120.400 -0.043 0.000 2.191 83 D HA 0.051 4.691 4.640 0.000 0.000 0.221 83 D C 0.160 176.409 176.300 -0.085 0.000 1.006 83 D CA 1.424 55.391 54.000 -0.055 0.000 0.910 83 D CB 0.442 41.218 40.800 -0.039 0.000 1.031 83 D HN 0.381 nan 8.370 nan 0.000 0.447 84 K N -0.613 119.737 120.400 -0.084 0.000 2.395 84 K HA 0.599 4.919 4.320 0.000 0.000 0.247 84 K C -1.075 175.449 176.600 -0.127 0.000 0.973 84 K CA -0.763 55.464 56.287 -0.100 0.000 0.828 84 K CB 2.528 34.981 32.500 -0.078 0.000 1.272 84 K HN 0.093 nan 8.250 nan 0.000 0.439 85 L N 1.173 122.298 121.223 -0.163 0.000 2.365 85 L HA 0.459 4.800 4.340 0.000 0.000 0.273 85 L C -0.764 176.004 176.870 -0.171 0.000 1.000 85 L CA -1.034 53.675 54.840 -0.219 0.000 0.819 85 L CB 1.928 43.721 42.059 -0.442 0.000 1.284 85 L HN 0.673 nan 8.230 nan 0.000 0.418 86 c N 5.065 123.550 118.600 -0.193 0.000 2.285 86 c HA 0.762 5.332 4.570 0.000 0.000 0.335 86 c C 0.119 174.038 174.090 -0.286 0.000 1.267 86 c CA -0.442 55.755 56.329 -0.219 0.000 1.762 86 c CB -0.075 42.276 42.510 -0.265 0.000 2.365 86 c HN 0.615 nan 8.230 nan 0.000 0.527 87 V N 4.771 124.571 119.914 -0.190 0.000 2.914 87 V HA 0.692 4.812 4.120 0.000 0.000 0.314 87 V C -0.766 175.261 176.094 -0.111 0.000 1.084 87 V CA -0.890 61.334 62.300 -0.128 0.000 0.963 87 V CB 1.671 33.552 31.823 0.097 0.000 1.025 87 V HN 0.919 nan 8.190 nan 0.000 0.432 88 W N 3.423 124.767 121.300 0.073 0.000 2.287 88 W HA 0.338 4.998 4.660 -0.000 0.000 0.313 88 W C 0.547 177.132 176.519 0.110 0.000 1.267 88 W CA 0.031 57.420 57.345 0.074 0.000 1.201 88 W CB 1.385 30.874 29.460 0.047 0.000 1.196 88 W HN 1.028 nan 8.180 nan 0.000 0.536 89 N N 1.106 119.990 118.700 0.306 0.000 2.235 89 N HA -0.127 4.613 4.740 0.000 0.000 0.209 89 N C 0.197 175.817 175.510 0.184 0.000 1.122 89 N CA 0.001 53.193 53.050 0.235 0.000 0.845 89 N CB -0.466 38.142 38.487 0.203 0.000 1.004 89 N HN 0.246 nan 8.380 nan 0.000 0.499 90 N N 0.157 118.973 118.700 0.194 0.000 2.279 90 N HA 0.090 4.830 4.740 0.000 0.000 0.226 90 N C -0.625 174.935 175.510 0.083 0.000 1.126 90 N CA -0.091 53.029 53.050 0.116 0.000 0.846 90 N CB 0.338 38.882 38.487 0.096 0.000 1.050 90 N HN -0.035 nan 8.380 nan 0.000 0.502 91 K N -0.384 120.082 120.400 0.109 0.000 2.477 91 K HA 0.471 4.791 4.320 0.000 0.000 0.255 91 K C -1.064 175.580 176.600 0.073 0.000 0.952 91 K CA -0.369 55.964 56.287 0.078 0.000 0.826 91 K CB 2.031 34.588 32.500 0.096 0.000 1.331 91 K HN -0.064 nan 8.250 nan 0.000 0.437 92 T N 3.314 117.892 114.554 0.039 0.000 2.840 92 T HA 0.423 4.773 4.350 0.000 0.000 0.287 92 T C -2.356 172.344 174.700 -0.000 0.000 0.991 92 T CA -1.266 60.843 62.100 0.016 0.000 0.964 92 T CB 1.587 70.458 68.868 0.005 0.000 0.954 92 T HN 0.301 nan 8.240 nan 0.000 0.438 93 P HA 0.214 nan 4.420 nan 0.000 0.272 93 P C 0.061 177.381 177.300 0.033 0.000 1.240 93 P CA -0.581 62.493 63.100 -0.042 0.000 0.791 93 P CB 0.487 32.127 31.700 -0.099 0.000 0.978 94 N N -0.502 118.225 118.700 0.045 0.000 2.345 94 N HA 0.074 4.815 4.740 0.000 0.000 0.243 94 N C 0.014 175.699 175.510 0.293 0.000 1.246 94 N CA 0.364 53.537 53.050 0.205 0.000 0.863 94 N CB 0.201 38.859 38.487 0.284 0.000 1.096 94 N HN 0.318 nan 8.380 nan 0.000 0.446 95 S N 2.186 118.074 115.700 0.314 0.000 2.437 95 S HA 0.353 4.823 4.470 0.000 0.000 0.305 95 S C -0.144 174.650 174.600 0.324 0.000 1.109 95 S CA -0.843 57.556 58.200 0.330 0.000 1.099 95 S CB 0.364 63.781 63.200 0.362 0.000 1.004 95 S HN 0.325 nan 8.310 nan 0.000 0.475 96 I N 4.764 125.465 120.570 0.219 0.000 2.533 96 I HA 0.161 4.332 4.170 0.000 0.000 0.284 96 I C 1.206 177.350 176.117 0.044 0.000 1.109 96 I CA -0.151 61.188 61.300 0.064 0.000 1.412 96 I CB 1.052 39.073 38.000 0.035 0.000 1.396 96 I HN 0.871 nan 8.210 nan 0.000 0.543 97 A N 5.508 128.164 122.820 -0.274 0.000 1.993 97 A HA 0.692 5.012 4.320 0.000 0.000 0.207 97 A C 0.805 178.216 177.584 -0.287 0.000 1.224 97 A CA 0.720 52.450 52.037 -0.512 0.000 0.749 97 A CB 0.293 18.479 19.000 -1.357 0.000 0.884 97 A HN 0.754 nan 8.150 nan 0.000 0.467 98 A N -1.106 121.568 122.820 -0.243 0.000 2.612 98 A HA 0.697 5.017 4.320 0.000 0.000 0.293 98 A C -1.308 176.200 177.584 -0.126 0.000 1.075 98 A CA -0.255 51.688 52.037 -0.157 0.000 0.680 98 A CB 0.707 19.606 19.000 -0.169 0.000 1.279 98 A HN 0.664 nan 8.150 nan 0.000 0.411 99 I N 0.700 121.221 120.570 -0.080 0.000 2.865 99 I HA 0.731 4.901 4.170 0.000 0.000 0.302 99 I C -0.352 175.737 176.117 -0.047 0.000 1.140 99 I CA -0.297 60.964 61.300 -0.065 0.000 1.021 99 I CB 2.351 40.333 38.000 -0.030 0.000 1.233 99 I HN 0.978 nan 8.210 nan 0.000 0.427 100 S N 5.932 121.605 115.700 -0.045 0.000 2.570 100 S HA 0.876 5.346 4.470 0.000 0.000 0.286 100 S C -0.953 173.633 174.600 -0.023 0.000 1.099 100 S CA -0.825 57.355 58.200 -0.033 0.000 0.913 100 S CB 2.178 65.356 63.200 -0.038 0.000 1.085 100 S HN 0.537 nan 8.310 nan 0.000 0.480 101 M N 1.557 121.149 119.600 -0.014 0.000 2.433 101 M HA 0.581 5.061 4.480 0.000 0.000 0.290 101 M C -0.929 175.366 176.300 -0.009 0.000 1.173 101 M CA -0.231 55.066 55.300 -0.006 0.000 0.905 101 M CB 2.713 35.316 32.600 0.005 0.000 1.692 101 M HN 0.829 nan 8.290 nan 0.000 0.462 102 K N 1.985 122.380 120.400 -0.009 0.000 2.468 102 K HA 0.653 4.974 4.320 0.000 0.000 0.252 102 K C -1.047 175.549 176.600 -0.007 0.000 0.932 102 K CA -0.433 55.848 56.287 -0.009 0.000 0.794 102 K CB 1.261 33.752 32.500 -0.013 0.000 1.241 102 K HN 0.897 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667