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 1mif_1_C DATA FIRST_RESID 2 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAASVGWNN STFA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.364 177.300 0.106 0.000 1.155 2 P CA 0.000 63.134 63.100 0.057 0.000 0.800 2 P CB 0.000 31.711 31.700 0.019 0.000 0.726 3 M N 1.442 121.144 119.600 0.170 0.000 2.190 3 M HA 0.556 5.036 4.480 0.001 0.000 0.312 3 M C -1.372 175.103 176.300 0.291 0.000 0.990 3 M CA -0.437 54.983 55.300 0.199 0.000 0.927 3 M CB 2.011 34.712 32.600 0.167 0.000 1.571 3 M HN 0.314 nan 8.290 nan 0.000 0.427 4 F N 5.337 125.335 119.950 0.079 0.000 2.493 4 F HA 0.715 5.242 4.527 0.001 0.000 0.329 4 F C -1.400 174.447 175.800 0.078 0.000 1.126 4 F CA -1.200 56.832 58.000 0.053 0.000 0.937 4 F CB 1.022 40.016 39.000 -0.010 0.000 1.146 4 F HN 0.345 nan 8.300 nan 0.000 0.442 5 I N 6.837 127.032 120.570 -0.625 0.000 2.545 5 I HA 0.497 4.667 4.170 0.001 0.000 0.292 5 I C -1.034 174.633 176.117 -0.750 0.000 1.040 5 I CA -1.065 59.940 61.300 -0.491 0.000 1.068 5 I CB 1.325 39.179 38.000 -0.244 0.000 1.251 5 I HN 0.227 nan 8.210 nan 0.000 0.424 6 V N 5.276 124.887 119.914 -0.504 0.000 2.443 6 V HA 0.414 4.535 4.120 0.001 0.000 0.293 6 V C -0.431 175.552 176.094 -0.184 0.000 1.021 6 V CA -0.651 61.463 62.300 -0.311 0.000 0.848 6 V CB 1.685 33.450 31.823 -0.096 0.000 0.998 6 V HN 0.716 nan 8.190 nan 0.000 0.424 7 N N 2.144 120.766 118.700 -0.130 0.000 2.392 7 N HA 0.733 5.473 4.740 0.001 0.000 0.283 7 N C -0.529 174.962 175.510 -0.032 0.000 1.003 7 N CA -0.338 52.659 53.050 -0.089 0.000 0.892 7 N CB 2.125 40.566 38.487 -0.077 0.000 1.193 7 N HN 0.727 nan 8.380 nan 0.000 0.487 8 T N -0.097 114.443 114.554 -0.023 0.000 2.894 8 T HA 0.248 4.599 4.350 0.001 0.000 0.309 8 T C -0.087 174.607 174.700 -0.010 0.000 1.208 8 T CA -0.808 61.287 62.100 -0.009 0.000 1.016 8 T CB 0.676 69.537 68.868 -0.012 0.000 1.192 8 T HN 0.604 nan 8.240 nan 0.000 0.491 9 N N 2.417 121.114 118.700 -0.005 0.000 2.461 9 N HA 0.034 4.775 4.740 0.001 0.000 0.188 9 N C 0.506 176.006 175.510 -0.016 0.000 1.134 9 N CA 0.026 53.073 53.050 -0.005 0.000 0.878 9 N CB -0.338 38.151 38.487 0.004 0.000 0.972 9 N HN 0.324 nan 8.380 nan 0.000 0.456 10 V N 3.425 123.323 119.914 -0.026 0.000 2.673 10 V HA 0.113 4.233 4.120 0.001 0.000 0.303 10 V C -1.778 174.295 176.094 -0.035 0.000 1.046 10 V CA -1.014 61.263 62.300 -0.038 0.000 1.126 10 V CB 0.860 32.647 31.823 -0.059 0.000 0.934 10 V HN 0.248 nan 8.190 nan 0.000 0.487 11 P HA 0.136 nan 4.420 nan 0.000 0.275 11 P C -0.657 176.624 177.300 -0.032 0.000 1.228 11 P CA -0.626 62.459 63.100 -0.026 0.000 0.786 11 P CB 0.646 32.332 31.700 -0.022 0.000 0.927 12 R N 2.550 123.038 120.500 -0.020 0.000 2.351 12 R HA 0.376 4.717 4.340 0.001 0.000 0.318 12 R C 0.333 176.622 176.300 -0.018 0.000 1.055 12 R CA 0.660 56.750 56.100 -0.017 0.000 0.968 12 R CB -0.626 29.675 30.300 0.001 0.000 0.974 12 R HN 0.667 nan 8.270 nan 0.000 0.439 13 A N 2.694 125.497 122.820 -0.028 0.000 2.931 13 A HA -0.101 4.219 4.320 0.001 0.000 0.208 13 A C 0.794 178.355 177.584 -0.039 0.000 2.424 13 A CA 0.186 52.209 52.037 -0.024 0.000 1.795 13 A CB -1.067 17.922 19.000 -0.018 0.000 0.256 13 A HN 0.618 nan 8.150 nan 0.000 0.549 14 S N -0.087 115.578 115.700 -0.058 0.000 2.535 14 S HA 0.297 4.767 4.470 0.001 0.000 0.214 14 S C 0.464 174.987 174.600 -0.128 0.000 0.980 14 S CA 0.645 58.797 58.200 -0.079 0.000 0.907 14 S CB 0.537 63.689 63.200 -0.080 0.000 0.790 14 S HN 0.554 nan 8.310 nan 0.000 0.510 15 V N 6.001 125.835 119.914 -0.133 0.000 2.387 15 V HA 0.194 4.314 4.120 0.001 0.000 0.260 15 V C -1.826 174.199 176.094 -0.117 0.000 1.054 15 V CA -1.847 60.326 62.300 -0.211 0.000 0.967 15 V CB -0.041 31.697 31.823 -0.141 0.000 1.036 15 V HN 0.279 nan 8.190 nan 0.000 0.481 16 P HA 0.061 nan 4.420 nan 0.000 0.269 16 P C -0.420 176.918 177.300 0.063 0.000 1.209 16 P CA -0.270 62.821 63.100 -0.016 0.000 0.776 16 P CB 0.687 32.385 31.700 -0.004 0.000 0.876 17 D N 1.085 121.518 120.400 0.055 0.000 2.450 17 D HA 0.270 4.911 4.640 0.001 0.000 0.247 17 D C 1.407 177.764 176.300 0.095 0.000 1.162 17 D CA 1.614 55.656 54.000 0.069 0.000 0.879 17 D CB -0.414 40.413 40.800 0.045 0.000 1.163 17 D HN 0.702 nan 8.370 nan 0.000 0.472 18 G N 3.057 111.927 108.800 0.115 0.000 2.176 18 G HA2 -0.334 3.626 3.960 0.001 0.000 0.232 18 G HA3 -0.334 3.626 3.960 0.001 0.000 0.232 18 G C 0.697 175.693 174.900 0.159 0.000 0.986 18 G CA 0.143 45.310 45.100 0.111 0.000 0.643 18 G HN 0.518 nan 8.290 nan 0.000 0.522 19 F N 0.855 120.826 119.950 0.035 0.000 2.134 19 F HA 0.178 4.705 4.527 0.000 0.000 0.299 19 F C 2.333 178.169 175.800 0.059 0.000 1.097 19 F CA 2.027 60.055 58.000 0.046 0.000 1.264 19 F CB -0.180 38.849 39.000 0.049 0.000 1.001 19 F HN 0.151 nan 8.300 nan 0.000 0.479 20 L N -0.513 120.741 121.223 0.051 0.000 2.141 20 L HA -0.134 4.206 4.340 0.001 0.000 0.209 20 L C 2.515 179.356 176.870 -0.048 0.000 1.094 20 L CA 1.486 56.304 54.840 -0.036 0.000 0.763 20 L CB -1.339 40.753 42.059 0.056 0.000 0.908 20 L HN 0.017 nan 8.230 nan 0.000 0.437 21 S N -0.819 114.875 115.700 -0.009 0.000 2.345 21 S HA -0.226 4.244 4.470 0.001 0.000 0.220 21 S C 1.947 176.523 174.600 -0.040 0.000 1.031 21 S CA 1.353 59.547 58.200 -0.010 0.000 0.996 21 S CB -0.233 62.976 63.200 0.015 0.000 0.882 21 S HN 0.493 nan 8.310 nan 0.000 0.445 22 E N 0.930 121.102 120.200 -0.046 0.000 2.085 22 E HA -0.145 4.205 4.350 0.001 0.000 0.194 22 E C 2.015 178.535 176.600 -0.132 0.000 0.994 22 E CA 0.894 57.255 56.400 -0.065 0.000 0.801 22 E CB -0.172 29.512 29.700 -0.026 0.000 0.743 22 E HN 0.405 nan 8.360 nan 0.000 0.453 23 L N 0.361 121.441 121.223 -0.238 0.000 2.046 23 L HA -0.187 4.154 4.340 0.001 0.000 0.208 23 L C 2.643 179.426 176.870 -0.145 0.000 1.077 23 L CA 1.605 56.297 54.840 -0.247 0.000 0.747 23 L CB -0.565 41.313 42.059 -0.301 0.000 0.896 23 L HN 0.229 nan 8.230 nan 0.000 0.432 24 T N -0.854 113.643 114.554 -0.094 0.000 2.652 24 T HA -0.266 4.085 4.350 0.001 0.000 0.267 24 T C 1.866 176.530 174.700 -0.060 0.000 1.039 24 T CA 1.544 63.611 62.100 -0.056 0.000 1.153 24 T CB -0.250 68.599 68.868 -0.032 0.000 0.863 24 T HN 0.393 nan 8.240 nan 0.000 0.428 25 Q N 0.410 120.177 119.800 -0.056 0.000 2.079 25 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 25 Q C 2.770 178.741 176.000 -0.049 0.000 0.974 25 Q CA 0.987 56.762 55.803 -0.046 0.000 0.840 25 Q CB -0.111 28.607 28.738 -0.034 0.000 0.898 25 Q HN 0.444 nan 8.270 nan 0.000 0.430 26 Q N 0.491 120.252 119.800 -0.064 0.000 2.046 26 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 26 Q C 2.246 178.202 176.000 -0.073 0.000 0.975 26 Q CA 1.112 56.877 55.803 -0.064 0.000 0.836 26 Q CB -0.253 28.435 28.738 -0.084 0.000 0.896 26 Q HN 0.428 nan 8.270 nan 0.000 0.428 27 L N 0.209 121.362 121.223 -0.117 0.000 2.131 27 L HA -0.156 4.185 4.340 0.001 0.000 0.210 27 L C 2.406 179.230 176.870 -0.076 0.000 1.092 27 L CA 0.901 55.656 54.840 -0.141 0.000 0.759 27 L CB -0.504 41.436 42.059 -0.197 0.000 0.903 27 L HN 0.146 nan 8.230 nan 0.000 0.435 28 A N -0.412 122.376 122.820 -0.053 0.000 1.898 28 A HA -0.241 4.080 4.320 0.001 0.000 0.216 28 A C 2.160 179.736 177.584 -0.013 0.000 1.181 28 A CA 1.421 53.440 52.037 -0.031 0.000 0.620 28 A CB -0.399 18.576 19.000 -0.040 0.000 0.819 28 A HN 0.479 nan 8.150 nan 0.000 0.442 29 Q N -0.641 119.151 119.800 -0.014 0.000 2.167 29 Q HA -0.026 4.315 4.340 0.001 0.000 0.202 29 Q C 2.331 178.347 176.000 0.026 0.000 0.970 29 Q CA 1.174 56.977 55.803 -0.000 0.000 0.855 29 Q CB -0.331 28.403 28.738 -0.006 0.000 0.911 29 Q HN 0.683 nan 8.270 nan 0.000 0.438 30 A N 1.036 123.883 122.820 0.045 0.000 1.897 30 A HA -0.129 4.192 4.320 0.001 0.000 0.215 30 A C 2.279 179.997 177.584 0.224 0.000 1.181 30 A CA 1.706 53.827 52.037 0.140 0.000 0.620 30 A CB -0.661 18.451 19.000 0.186 0.000 0.821 30 A HN 0.465 nan 8.150 nan 0.000 0.443 31 T N -4.612 110.028 114.554 0.143 0.000 3.067 31 T HA 0.390 4.741 4.350 0.001 0.000 0.257 31 T C 1.436 176.187 174.700 0.084 0.000 1.105 31 T CA 1.140 63.331 62.100 0.152 0.000 1.104 31 T CB 0.138 69.029 68.868 0.039 0.000 0.925 31 T HN 1.691 nan 8.240 nan 0.000 0.498 32 G N 1.520 110.351 108.800 0.051 0.000 2.143 32 G HA2 -0.215 3.745 3.960 0.001 0.000 0.249 32 G HA3 -0.215 3.745 3.960 0.001 0.000 0.249 32 G C -0.047 174.869 174.900 0.026 0.000 0.981 32 G CA -0.020 45.097 45.100 0.029 0.000 0.665 32 G HN 0.598 nan 8.290 nan 0.000 0.528 33 K N 1.242 121.662 120.400 0.034 0.000 2.130 33 K HA 0.423 4.743 4.320 0.001 0.000 0.268 33 K C -2.268 174.329 176.600 -0.005 0.000 0.983 33 K CA -1.736 54.590 56.287 0.064 0.000 0.893 33 K CB 1.951 34.521 32.500 0.117 0.000 1.066 33 K HN 0.094 nan 8.250 nan 0.000 0.450 34 P HA 0.018 nan 4.420 nan 0.000 0.269 34 P C -1.990 175.177 177.300 -0.221 0.000 1.209 34 P CA -1.079 61.897 63.100 -0.207 0.000 0.776 34 P CB 0.155 31.635 31.700 -0.367 0.000 0.876 35 P HA -0.176 nan 4.420 nan 0.000 0.223 35 P C 1.479 178.707 177.300 -0.120 0.000 1.144 35 P CA 1.240 64.277 63.100 -0.105 0.000 0.783 35 P CB 0.159 31.814 31.700 -0.074 0.000 0.771 36 Q N -0.656 119.007 119.800 -0.229 0.000 2.226 36 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 36 Q C 1.392 177.330 176.000 -0.102 0.000 0.975 36 Q CA 1.444 57.130 55.803 -0.195 0.000 0.866 36 Q CB -0.585 27.981 28.738 -0.287 0.000 0.915 36 Q HN 0.221 nan 8.270 nan 0.000 0.440 37 Y N -0.425 119.829 120.300 -0.077 0.000 2.511 37 Y HA 0.224 4.774 4.550 0.000 0.000 0.279 37 Y C 0.166 176.027 175.900 -0.064 0.000 1.157 37 Y CA -0.405 57.624 58.100 -0.117 0.000 1.300 37 Y CB 0.072 38.421 38.460 -0.186 0.000 1.052 37 Y HN 0.028 nan 8.280 nan 0.000 0.529 38 I N 1.023 121.650 120.570 0.095 0.000 2.352 38 I HA 0.401 4.572 4.170 0.001 0.000 0.290 38 I C 0.197 176.359 176.117 0.074 0.000 1.036 38 I CA -0.647 60.695 61.300 0.071 0.000 1.336 38 I CB 0.743 38.761 38.000 0.031 0.000 1.407 38 I HN -0.046 nan 8.210 nan 0.000 0.497 39 A N 6.719 129.595 122.820 0.094 0.000 2.317 39 A HA 0.788 5.108 4.320 0.001 0.000 0.327 39 A C -0.680 176.976 177.584 0.121 0.000 1.178 39 A CA -0.485 51.610 52.037 0.097 0.000 0.817 39 A CB 1.404 20.463 19.000 0.098 0.000 1.189 39 A HN 0.477 nan 8.150 nan 0.000 0.489 40 V N 2.872 122.853 119.914 0.111 0.000 2.638 40 V HA 0.420 4.540 4.120 0.001 0.000 0.306 40 V C -0.704 175.483 176.094 0.155 0.000 1.052 40 V CA -0.383 62.002 62.300 0.140 0.000 0.885 40 V CB 1.780 33.665 31.823 0.103 0.000 0.999 40 V HN 1.021 nan 8.190 nan 0.000 0.424 41 H N 3.435 122.516 119.070 0.019 0.000 2.689 41 H HA 0.775 5.331 4.556 0.000 0.000 0.346 41 H C -1.793 173.531 175.328 -0.008 0.000 1.037 41 H CA -0.642 55.408 56.048 0.004 0.000 1.234 41 H CB 2.060 31.811 29.762 -0.018 0.000 1.572 41 H HN 0.455 nan 8.280 nan 0.000 0.524 42 V N 6.094 126.166 119.914 0.263 0.000 2.487 42 V HA 0.253 4.373 4.120 0.001 0.000 0.298 42 V C -0.542 175.600 176.094 0.080 0.000 1.028 42 V CA -0.786 61.587 62.300 0.122 0.000 0.860 42 V CB 1.689 33.660 31.823 0.247 0.000 0.991 42 V HN 0.525 nan 8.190 nan 0.000 0.427 43 V N 7.118 126.998 119.914 -0.056 0.000 2.304 43 V HA 0.433 4.553 4.120 0.001 0.000 0.278 43 V C -2.412 173.673 176.094 -0.016 0.000 1.018 43 V CA -1.517 60.761 62.300 -0.038 0.000 0.814 43 V CB 1.450 33.196 31.823 -0.129 0.000 1.021 43 V HN 0.723 nan 8.190 nan 0.000 0.440 44 P HA 0.460 nan 4.420 nan 0.000 0.287 44 P C -0.277 177.022 177.300 -0.002 0.000 1.296 44 P CA -0.352 62.747 63.100 -0.003 0.000 0.811 44 P CB 0.563 32.262 31.700 -0.002 0.000 1.211 45 D N -2.469 117.927 120.400 -0.007 0.000 2.837 45 D HA -0.133 4.507 4.640 0.001 0.000 0.230 45 D C -0.243 176.056 176.300 -0.001 0.000 1.152 45 D CA 1.023 55.020 54.000 -0.004 0.000 0.736 45 D CB -0.786 40.014 40.800 0.000 0.000 1.084 45 D HN 0.336 nan 8.370 nan 0.000 0.429 46 Q N -0.112 119.686 119.800 -0.003 0.000 2.306 46 Q HA 0.346 4.686 4.340 0.001 0.000 0.241 46 Q C 1.701 177.703 176.000 0.004 0.000 0.948 46 Q CA -0.420 55.383 55.803 -0.000 0.000 0.886 46 Q CB 1.238 29.974 28.738 -0.004 0.000 1.227 46 Q HN 0.278 nan 8.270 nan 0.000 0.457 47 L N 1.540 122.767 121.223 0.006 0.000 1.938 47 L HA -0.063 4.278 4.340 0.001 0.000 0.212 47 L C 0.843 177.721 176.870 0.014 0.000 1.085 47 L CA 0.875 55.720 54.840 0.008 0.000 0.760 47 L CB -0.173 41.890 42.059 0.007 0.000 0.888 47 L HN 0.858 nan 8.230 nan 0.000 0.433 48 M N -1.228 118.382 119.600 0.017 0.000 7.150 48 M HA -0.217 4.263 4.480 0.001 0.000 0.169 48 M C -0.738 175.585 176.300 0.039 0.000 0.603 48 M CA 1.084 56.401 55.300 0.029 0.000 1.297 48 M CB -1.371 31.253 32.600 0.041 0.000 0.532 48 M HN 0.259 nan 8.290 nan 0.000 0.206 49 A N 2.378 125.227 122.820 0.048 0.000 2.574 49 A HA 0.813 5.134 4.320 0.001 0.000 0.297 49 A C -0.768 176.870 177.584 0.090 0.000 1.062 49 A CA -0.542 51.534 52.037 0.064 0.000 0.686 49 A CB 1.285 20.305 19.000 0.033 0.000 1.285 49 A HN 0.983 nan 8.150 nan 0.000 0.403 50 F N 1.283 121.209 119.950 -0.040 0.000 2.514 50 F HA 0.412 4.940 4.527 0.000 0.000 0.281 50 F C 1.660 177.434 175.800 -0.044 0.000 1.060 50 F CA 1.245 59.206 58.000 -0.066 0.000 1.397 50 F CB 0.930 39.861 39.000 -0.115 0.000 1.129 50 F HN 0.695 nan 8.300 nan 0.000 0.620 51 G N -0.923 107.969 108.800 0.154 0.000 4.864 51 G HA2 0.399 4.359 3.960 0.001 0.000 0.280 51 G HA3 0.399 4.359 3.960 0.001 0.000 0.280 51 G C 0.480 175.407 174.900 0.045 0.000 1.239 51 G CA -0.057 45.090 45.100 0.078 0.000 0.951 51 G HN 0.657 nan 8.290 nan 0.000 0.583 52 G N -0.059 108.757 108.800 0.026 0.000 2.246 52 G HA2 -0.010 3.950 3.960 0.001 0.000 0.273 52 G HA3 -0.010 3.950 3.960 0.001 0.000 0.273 52 G C 0.223 175.142 174.900 0.031 0.000 1.055 52 G CA 0.750 45.862 45.100 0.020 0.000 0.851 52 G HN 1.630 nan 8.290 nan 0.000 0.500 53 S N -1.367 114.362 115.700 0.048 0.000 2.548 53 S HA 0.696 5.167 4.470 0.001 0.000 0.276 53 S C 0.537 175.167 174.600 0.050 0.000 1.129 53 S CA 0.432 58.658 58.200 0.045 0.000 0.931 53 S CB 1.797 65.027 63.200 0.050 0.000 1.068 53 S HN 0.595 nan 8.310 nan 0.000 0.480 54 S N 3.041 118.759 115.700 0.030 0.000 2.602 54 S HA 0.209 4.679 4.470 0.001 0.000 0.246 54 S C 0.132 174.740 174.600 0.014 0.000 1.009 54 S CA -0.429 57.786 58.200 0.026 0.000 1.052 54 S CB -0.245 62.965 63.200 0.017 0.000 0.778 54 S HN 0.749 nan 8.310 nan 0.000 0.455 55 E N 2.378 122.583 120.200 0.009 0.000 2.392 55 E HA 0.146 4.496 4.350 0.001 0.000 0.256 55 E C -2.571 174.014 176.600 -0.024 0.000 1.145 55 E CA -2.058 54.334 56.400 -0.013 0.000 0.929 55 E CB -0.048 29.637 29.700 -0.025 0.000 0.998 55 E HN 0.034 nan 8.360 nan 0.000 0.442 56 P HA -0.109 nan 4.420 nan 0.000 0.260 56 P C -0.798 176.456 177.300 -0.076 0.000 1.172 56 P CA 0.360 63.431 63.100 -0.048 0.000 0.760 56 P CB 0.142 31.810 31.700 -0.053 0.000 0.773 57 C N 1.816 121.084 119.300 -0.054 0.000 3.332 57 C HA 0.960 5.421 4.460 0.001 0.000 0.329 57 C C -1.103 173.877 174.990 -0.018 0.000 1.434 57 C CA -0.977 57.994 59.018 -0.078 0.000 1.314 57 C CB 1.271 29.008 27.740 -0.006 0.000 1.664 57 C HN 0.642 nan 8.230 nan 0.000 0.457 58 A N 0.721 123.542 122.820 0.000 0.000 2.574 58 A HA 0.832 5.152 4.320 0.001 0.000 0.297 58 A C -1.684 175.957 177.584 0.095 0.000 1.062 58 A CA -0.474 51.586 52.037 0.038 0.000 0.686 58 A CB 1.087 20.107 19.000 0.032 0.000 1.285 58 A HN 1.131 nan 8.150 nan 0.000 0.403 59 L N 1.422 122.695 121.223 0.083 0.000 2.343 59 L HA 0.541 4.881 4.340 0.001 0.000 0.278 59 L C -0.803 176.081 176.870 0.023 0.000 0.996 59 L CA -0.492 54.418 54.840 0.117 0.000 0.831 59 L CB 1.505 43.636 42.059 0.119 0.000 1.232 59 L HN 0.822 nan 8.230 nan 0.000 0.413 60 C N 1.003 120.316 119.300 0.021 0.000 2.771 60 C HA 0.915 5.376 4.460 0.001 0.000 0.333 60 C C 0.087 175.034 174.990 -0.071 0.000 1.267 60 C CA -0.750 58.205 59.018 -0.105 0.000 1.721 60 C CB 1.961 29.663 27.740 -0.063 0.000 2.222 60 C HN 0.854 nan 8.230 nan 0.000 0.485 61 S N 0.343 115.970 115.700 -0.122 0.000 2.533 61 S HA 0.739 5.209 4.470 0.001 0.000 0.271 61 S C -1.570 173.073 174.600 0.072 0.000 1.143 61 S CA -0.555 57.642 58.200 -0.005 0.000 0.891 61 S CB 1.436 64.737 63.200 0.168 0.000 1.105 61 S HN 0.909 nan 8.310 nan 0.000 0.468 62 L N 2.150 123.407 121.223 0.056 0.000 2.372 62 L HA 0.687 5.027 4.340 0.001 0.000 0.274 62 L C -1.575 175.351 176.870 0.093 0.000 0.988 62 L CA -0.119 54.837 54.840 0.194 0.000 0.833 62 L CB 1.142 43.318 42.059 0.196 0.000 1.236 62 L HN 0.964 nan 8.230 nan 0.000 0.410 63 H N 2.592 121.807 119.070 0.242 0.000 2.472 63 H HA 0.856 5.412 4.556 0.001 0.000 0.338 63 H C -0.702 174.704 175.328 0.132 0.000 1.133 63 H CA -0.240 55.936 56.048 0.213 0.000 1.216 63 H CB 1.882 31.709 29.762 0.108 0.000 1.497 63 H HN 0.652 nan 8.280 nan 0.000 0.500 64 S N 1.754 117.582 115.700 0.214 0.000 2.537 64 S HA 0.361 4.832 4.470 0.001 0.000 0.271 64 S C -1.166 173.477 174.600 0.071 0.000 1.148 64 S CA -0.754 57.509 58.200 0.105 0.000 0.868 64 S CB 0.773 64.016 63.200 0.072 0.000 1.115 64 S HN 0.544 nan 8.310 nan 0.000 0.461 65 I N 4.164 124.729 120.570 -0.009 0.000 2.278 65 I HA 0.469 4.639 4.170 0.001 0.000 0.296 65 I C 0.991 177.088 176.117 -0.034 0.000 1.121 65 I CA 0.403 61.683 61.300 -0.034 0.000 1.267 65 I CB -0.247 37.674 38.000 -0.132 0.000 1.447 65 I HN 0.971 nan 8.210 nan 0.000 0.509 66 G N 5.096 113.902 108.800 0.010 0.000 2.781 66 G HA2 -0.218 3.742 3.960 0.001 0.000 0.683 66 G HA3 -0.218 3.742 3.960 0.001 0.000 0.683 66 G C 0.208 175.129 174.900 0.035 0.000 1.390 66 G CA -0.404 44.703 45.100 0.012 0.000 0.850 66 G HN 0.640 nan 8.290 nan 0.000 0.557 67 K N -2.200 118.227 120.400 0.044 0.000 3.509 67 K HA -0.133 4.187 4.320 0.001 0.000 0.302 67 K C 0.465 177.150 176.600 0.143 0.000 1.355 67 K CA 1.482 57.821 56.287 0.088 0.000 0.953 67 K CB -1.364 31.204 32.500 0.114 0.000 1.321 67 K HN 0.898 nan 8.250 nan 0.000 0.461 68 I N 0.507 121.132 120.570 0.090 0.000 2.412 68 I HA 0.702 4.872 4.170 0.001 0.000 0.296 68 I C 0.942 177.053 176.117 -0.011 0.000 0.987 68 I CA -0.048 61.297 61.300 0.075 0.000 1.180 68 I CB 1.288 39.336 38.000 0.080 0.000 1.340 68 I HN 0.263 nan 8.210 nan 0.000 0.455 69 G N 2.871 111.620 108.800 -0.084 0.000 2.506 69 G HA2 0.426 4.387 3.960 0.001 0.000 0.292 69 G HA3 0.426 4.387 3.960 0.001 0.000 0.292 69 G C 0.409 175.216 174.900 -0.155 0.000 1.425 69 G CA -0.099 44.941 45.100 -0.100 0.000 0.788 69 G HN 0.692 nan 8.290 nan 0.000 0.490 70 G N 0.174 108.902 108.800 -0.120 0.000 2.514 70 G HA2 0.118 4.078 3.960 0.001 0.000 0.217 70 G HA3 0.118 4.078 3.960 0.001 0.000 0.217 70 G C 2.057 176.862 174.900 -0.157 0.000 1.198 70 G CA 2.491 47.517 45.100 -0.123 0.000 0.780 70 G HN 1.564 nan 8.290 nan 0.000 0.565 71 A N 0.268 122.999 122.820 -0.149 0.000 1.877 71 A HA -0.084 4.236 4.320 0.001 0.000 0.216 71 A C 2.384 179.810 177.584 -0.262 0.000 1.186 71 A CA 2.119 54.056 52.037 -0.167 0.000 0.620 71 A CB -0.531 18.388 19.000 -0.134 0.000 0.822 71 A HN 0.469 nan 8.150 nan 0.000 0.443 72 Q N -0.070 119.538 119.800 -0.321 0.000 2.030 72 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 72 Q C 1.920 177.438 176.000 -0.803 0.000 0.986 72 Q CA 1.729 57.192 55.803 -0.566 0.000 0.843 72 Q CB -0.295 28.191 28.738 -0.420 0.000 0.904 72 Q HN 0.654 nan 8.270 nan 0.000 0.420 73 N N 0.428 118.790 118.700 -0.564 0.000 2.205 73 N HA -0.181 4.560 4.740 0.001 0.000 0.186 73 N C 1.564 176.825 175.510 -0.415 0.000 1.015 73 N CA 1.179 53.798 53.050 -0.718 0.000 0.862 73 N CB -0.242 37.697 38.487 -0.913 0.000 0.986 73 N HN 0.146 nan 8.380 nan 0.000 0.429 74 R N 0.828 121.158 120.500 -0.283 0.000 2.115 74 R HA 0.031 4.372 4.340 0.001 0.000 0.230 74 R C 1.911 178.139 176.300 -0.121 0.000 1.111 74 R CA 1.435 57.452 56.100 -0.139 0.000 0.976 74 R CB -0.023 30.205 30.300 -0.119 0.000 0.870 74 R HN 0.224 nan 8.270 nan 0.000 0.445 75 S N -0.632 114.927 115.700 -0.235 0.000 2.371 75 S HA -0.086 4.384 4.470 0.001 0.000 0.224 75 S C 1.570 176.128 174.600 -0.070 0.000 1.029 75 S CA 0.759 58.844 58.200 -0.192 0.000 0.978 75 S CB -0.463 62.554 63.200 -0.304 0.000 0.833 75 S HN 0.273 nan 8.310 nan 0.000 0.466 76 Y N 2.772 123.043 120.300 -0.049 0.000 2.224 76 Y HA -0.015 4.535 4.550 0.001 0.000 0.289 76 Y C 2.912 178.871 175.900 0.099 0.000 1.146 76 Y CA 0.190 58.301 58.100 0.017 0.000 1.182 76 Y CB -1.245 37.256 38.460 0.069 0.000 0.983 76 Y HN 0.196 nan 8.280 nan 0.000 0.524 77 S N -0.312 115.565 115.700 0.294 0.000 2.368 77 S HA -0.165 4.305 4.470 0.001 0.000 0.225 77 S C 2.132 176.817 174.600 0.141 0.000 1.030 77 S CA 1.027 59.378 58.200 0.252 0.000 0.999 77 S CB -0.128 63.205 63.200 0.222 0.000 0.844 77 S HN 0.262 nan 8.310 nan 0.000 0.459 78 K N 1.254 121.709 120.400 0.092 0.000 1.985 78 K HA -0.060 4.260 4.320 0.001 0.000 0.210 78 K C 2.198 178.832 176.600 0.057 0.000 1.047 78 K CA 1.195 57.515 56.287 0.054 0.000 0.932 78 K CB -0.824 31.689 32.500 0.021 0.000 0.716 78 K HN 0.336 nan 8.250 nan 0.000 0.439 79 L N 1.245 122.509 121.223 0.068 0.000 1.955 79 L HA -0.196 4.145 4.340 0.001 0.000 0.213 79 L C 2.171 179.063 176.870 0.036 0.000 1.072 79 L CA 1.620 56.490 54.840 0.051 0.000 0.755 79 L CB -0.977 41.121 42.059 0.066 0.000 0.888 79 L HN 0.059 nan 8.230 nan 0.000 0.432 80 L N -0.064 121.178 121.223 0.031 0.000 2.013 80 L HA -0.274 4.066 4.340 0.001 0.000 0.212 80 L C 2.733 179.654 176.870 0.085 0.000 1.073 80 L CA 1.863 56.707 54.840 0.007 0.000 0.753 80 L CB -1.941 40.096 42.059 -0.037 0.000 0.890 80 L HN 0.501 nan 8.230 nan 0.000 0.432 81 C N -0.664 118.693 119.300 0.095 0.000 2.432 81 C HA -0.018 4.443 4.460 0.001 0.000 0.280 81 C C 2.790 177.819 174.990 0.064 0.000 1.353 81 C CA 0.413 59.481 59.018 0.083 0.000 1.766 81 C CB -1.587 26.196 27.740 0.071 0.000 1.924 81 C HN 0.690 nan 8.230 nan 0.000 0.509 82 G N 0.138 108.972 108.800 0.058 0.000 2.403 82 G HA2 -0.109 3.852 3.960 0.001 0.000 0.216 82 G HA3 -0.109 3.852 3.960 0.001 0.000 0.216 82 G C 1.440 176.378 174.900 0.063 0.000 1.154 82 G CA 0.482 45.611 45.100 0.048 0.000 0.784 82 G HN 0.358 nan 8.290 nan 0.000 0.538 83 L N 0.513 121.786 121.223 0.083 0.000 2.027 83 L HA 0.163 4.504 4.340 0.001 0.000 0.206 83 L C 2.879 179.859 176.870 0.184 0.000 1.074 83 L CA 1.119 56.039 54.840 0.134 0.000 0.745 83 L CB -0.733 41.403 42.059 0.128 0.000 0.898 83 L HN 0.172 nan 8.230 nan 0.000 0.433 84 L N -1.444 119.885 121.223 0.176 0.000 2.141 84 L HA -0.174 4.166 4.340 0.001 0.000 0.209 84 L C 2.573 179.480 176.870 0.062 0.000 1.094 84 L CA 0.991 55.921 54.840 0.150 0.000 0.763 84 L CB -0.851 41.292 42.059 0.142 0.000 0.908 84 L HN 0.268 nan 8.230 nan 0.000 0.437 85 A N 0.092 122.941 122.820 0.048 0.000 1.832 85 A HA -0.220 4.101 4.320 0.001 0.000 0.214 85 A C 2.210 179.804 177.584 0.015 0.000 1.200 85 A CA 1.616 53.662 52.037 0.016 0.000 0.610 85 A CB -0.539 18.468 19.000 0.012 0.000 0.842 85 A HN 0.361 nan 8.150 nan 0.000 0.444 86 E N -0.792 119.428 120.200 0.033 0.000 2.023 86 E HA -0.203 4.148 4.350 0.001 0.000 0.196 86 E C 2.494 179.110 176.600 0.026 0.000 1.003 86 E CA 1.279 57.698 56.400 0.031 0.000 0.809 86 E CB -0.103 29.624 29.700 0.046 0.000 0.755 86 E HN 0.357 nan 8.360 nan 0.000 0.449 87 R N 0.103 120.636 120.500 0.054 0.000 2.062 87 R HA -0.062 4.279 4.340 0.001 0.000 0.231 87 R C 2.344 178.582 176.300 -0.103 0.000 1.136 87 R CA 1.052 57.158 56.100 0.009 0.000 0.948 87 R CB -0.607 29.766 30.300 0.121 0.000 0.845 87 R HN 0.266 nan 8.270 nan 0.000 0.430 88 L N 0.037 121.194 121.223 -0.110 0.000 2.616 88 L HA 0.264 4.604 4.340 0.001 0.000 0.229 88 L C -0.067 176.756 176.870 -0.079 0.000 1.110 88 L CA -0.211 54.544 54.840 -0.141 0.000 0.884 88 L CB 0.024 41.980 42.059 -0.171 0.000 1.115 88 L HN 0.069 nan 8.230 nan 0.000 0.481 89 R N 0.843 121.314 120.500 -0.048 0.000 3.201 89 R HA -0.118 4.222 4.340 0.001 0.000 0.254 89 R C -0.848 175.424 176.300 -0.046 0.000 0.978 89 R CA 0.433 56.509 56.100 -0.040 0.000 0.661 89 R CB -1.938 28.338 30.300 -0.041 0.000 1.170 89 R HN 0.268 nan 8.270 nan 0.000 0.430 90 I N -0.323 120.220 120.570 -0.044 0.000 2.433 90 I HA 0.208 4.379 4.170 0.001 0.000 0.292 90 I C 0.745 176.819 176.117 -0.072 0.000 1.001 90 I CA -0.763 60.499 61.300 -0.063 0.000 1.119 90 I CB 2.027 39.992 38.000 -0.058 0.000 1.289 90 I HN 0.116 nan 8.210 nan 0.000 0.438 91 S N 6.186 121.824 115.700 -0.103 0.000 2.549 91 S HA 0.156 4.626 4.470 0.001 0.000 0.283 91 S C -1.561 172.959 174.600 -0.134 0.000 1.320 91 S CA -0.970 57.165 58.200 -0.108 0.000 1.058 91 S CB 0.863 63.986 63.200 -0.128 0.000 0.882 91 S HN 0.364 nan 8.310 nan 0.000 0.498 92 P HA -0.091 nan 4.420 nan 0.000 0.219 92 P C 0.643 177.870 177.300 -0.122 0.000 1.146 92 P CA 0.872 63.929 63.100 -0.072 0.000 0.808 92 P CB -0.001 31.685 31.700 -0.024 0.000 0.779 93 D N -1.458 118.845 120.400 -0.161 0.000 2.328 93 D HA -0.055 4.586 4.640 0.001 0.000 0.226 93 D C 0.996 176.986 176.300 -0.516 0.000 1.066 93 D CA 0.280 54.160 54.000 -0.199 0.000 0.861 93 D CB -0.373 40.364 40.800 -0.105 0.000 0.912 93 D HN 0.178 nan 8.370 nan 0.000 0.521 94 R N 0.110 120.196 120.500 -0.691 0.000 2.652 94 R HA 0.299 4.640 4.340 0.001 0.000 0.372 94 R C -0.774 174.887 176.300 -1.065 0.000 1.104 94 R CA -0.197 55.083 56.100 -1.367 0.000 1.072 94 R CB 1.548 31.396 30.300 -0.753 0.000 1.367 94 R HN -0.021 nan 8.270 nan 0.000 0.577 95 V N 1.430 120.978 119.914 -0.610 0.000 2.483 95 V HA 0.360 4.480 4.120 0.001 0.000 0.297 95 V C -1.065 175.063 176.094 0.056 0.000 1.027 95 V CA -0.898 61.294 62.300 -0.179 0.000 0.855 95 V CB 1.704 33.500 31.823 -0.045 0.000 0.995 95 V HN 0.068 nan 8.190 nan 0.000 0.424 96 Y N 4.574 125.001 120.300 0.213 0.000 2.377 96 Y HA 0.702 5.253 4.550 0.001 0.000 0.339 96 Y C 0.039 175.976 175.900 0.062 0.000 1.011 96 Y CA -1.737 56.466 58.100 0.171 0.000 1.093 96 Y CB 1.948 40.516 38.460 0.180 0.000 1.201 96 Y HN 0.463 nan 8.280 nan 0.000 0.455 97 I N 4.189 124.856 120.570 0.163 0.000 2.468 97 I HA 0.298 4.468 4.170 0.001 0.000 0.285 97 I C -0.764 175.167 176.117 -0.311 0.000 1.039 97 I CA -0.778 60.465 61.300 -0.094 0.000 1.074 97 I CB 1.330 39.200 38.000 -0.216 0.000 1.228 97 I HN 0.467 nan 8.210 nan 0.000 0.436 98 N N 5.404 123.930 118.700 -0.291 0.000 2.455 98 N HA 0.372 5.113 4.740 0.001 0.000 0.280 98 N C -1.226 173.912 175.510 -0.619 0.000 1.055 98 N CA -0.239 52.577 53.050 -0.389 0.000 0.961 98 N CB 1.162 39.498 38.487 -0.252 0.000 1.121 98 N HN 0.326 nan 8.380 nan 0.000 0.476 99 Y N 1.492 121.537 120.300 -0.426 0.000 2.360 99 Y HA 0.382 4.932 4.550 0.001 0.000 0.337 99 Y C -0.519 175.018 175.900 -0.606 0.000 1.039 99 Y CA -0.546 57.355 58.100 -0.332 0.000 1.109 99 Y CB 0.990 39.382 38.460 -0.113 0.000 1.201 99 Y HN 0.378 nan 8.280 nan 0.000 0.458 100 Y N 1.055 121.352 120.300 -0.005 0.000 2.361 100 Y HA 0.267 4.817 4.550 0.001 0.000 0.337 100 Y C -0.649 175.286 175.900 0.059 0.000 0.965 100 Y CA -1.457 56.628 58.100 -0.025 0.000 1.091 100 Y CB 1.672 40.018 38.460 -0.189 0.000 1.182 100 Y HN 0.488 nan 8.280 nan 0.000 0.450 101 D N 3.996 124.516 120.400 0.201 0.000 2.485 101 D HA 0.232 4.872 4.640 0.001 0.000 0.221 101 D C -0.545 175.848 176.300 0.154 0.000 1.112 101 D CA -0.336 53.752 54.000 0.146 0.000 0.911 101 D CB 0.435 41.288 40.800 0.089 0.000 1.019 101 D HN 0.297 nan 8.370 nan 0.000 0.516 102 M N 2.131 121.831 119.600 0.167 0.000 2.238 102 M HA 0.138 4.618 4.480 0.001 0.000 0.347 102 M C 0.461 176.815 176.300 0.090 0.000 1.173 102 M CA -0.310 55.074 55.300 0.141 0.000 1.147 102 M CB 0.127 32.814 32.600 0.145 0.000 1.547 102 M HN 0.310 nan 8.290 nan 0.000 0.455 103 N N 1.074 119.823 118.700 0.082 0.000 2.472 103 N HA 0.375 5.116 4.740 0.001 0.000 0.277 103 N C 0.827 176.381 175.510 0.074 0.000 1.081 103 N CA 0.134 53.222 53.050 0.064 0.000 0.973 103 N CB 1.165 39.687 38.487 0.058 0.000 1.105 103 N HN 0.677 nan 8.380 nan 0.000 0.470 104 A N 3.905 126.766 122.820 0.069 0.000 1.927 104 A HA -0.207 4.113 4.320 0.001 0.000 0.220 104 A C 2.040 179.708 177.584 0.140 0.000 1.185 104 A CA 2.092 54.196 52.037 0.112 0.000 0.639 104 A CB -1.425 17.630 19.000 0.091 0.000 0.820 104 A HN 0.843 nan 8.150 nan 0.000 0.451 105 A N -1.179 121.696 122.820 0.092 0.000 2.225 105 A HA 0.114 4.434 4.320 0.001 0.000 0.215 105 A C 1.779 179.399 177.584 0.061 0.000 1.164 105 A CA 1.485 53.564 52.037 0.071 0.000 0.710 105 A CB -0.387 18.643 19.000 0.050 0.000 0.780 105 A HN 0.385 nan 8.150 nan 0.000 0.473 106 S N -0.509 115.234 115.700 0.072 0.000 2.574 106 S HA 0.366 4.836 4.470 0.001 0.000 0.242 106 S C -0.345 174.295 174.600 0.066 0.000 0.982 106 S CA -0.187 58.047 58.200 0.057 0.000 0.977 106 S CB 0.338 63.568 63.200 0.051 0.000 0.814 106 S HN 0.158 nan 8.310 nan 0.000 0.464 107 V N 1.674 121.648 119.914 0.101 0.000 2.419 107 V HA 0.575 4.696 4.120 0.001 0.000 0.287 107 V C 0.472 176.609 176.094 0.071 0.000 1.017 107 V CA -0.871 61.509 62.300 0.133 0.000 0.844 107 V CB 1.206 33.196 31.823 0.279 0.000 1.011 107 V HN 0.353 nan 8.190 nan 0.000 0.429 108 G N 1.874 110.690 108.800 0.025 0.000 2.415 108 G HA2 0.394 4.355 3.960 0.001 0.000 0.269 108 G HA3 0.394 4.355 3.960 0.001 0.000 0.269 108 G C -0.353 174.554 174.900 0.012 0.000 1.209 108 G CA -0.013 45.068 45.100 -0.031 0.000 0.835 108 G HN 0.897 nan 8.290 nan 0.000 0.534 109 W N 1.402 122.508 121.300 -0.324 0.000 4.977 109 W HA 0.214 4.874 4.660 0.000 0.000 0.185 109 W C 0.323 176.734 176.519 -0.179 0.000 1.003 109 W CA -0.063 57.114 57.345 -0.280 0.000 1.997 109 W CB 0.534 29.670 29.460 -0.539 0.000 0.712 109 W HN 0.480 nan 8.180 nan 0.000 1.014 110 N N 1.486 119.762 118.700 -0.705 0.000 2.765 110 N HA 0.140 4.880 4.740 0.001 0.000 0.277 110 N C -0.778 174.445 175.510 -0.478 0.000 1.750 110 N CA 0.351 52.837 53.050 -0.942 0.000 0.827 110 N CB -0.665 36.685 38.487 -1.894 0.000 1.200 110 N HN 0.336 nan 8.380 nan 0.000 0.494 111 N N -0.392 118.125 118.700 -0.305 0.000 2.901 111 N HA -0.199 4.542 4.740 0.001 0.000 0.248 111 N C -0.773 174.645 175.510 -0.153 0.000 1.044 111 N CA 1.226 54.160 53.050 -0.193 0.000 0.847 111 N CB -1.095 37.287 38.487 -0.175 0.000 1.127 111 N HN 0.516 nan 8.380 nan 0.000 0.562 112 S N -2.062 113.540 115.700 -0.164 0.000 3.047 112 S HA 0.734 5.204 4.470 0.001 0.000 0.308 112 S C -1.306 173.215 174.600 -0.131 0.000 1.245 112 S CA 0.190 58.321 58.200 -0.116 0.000 1.109 112 S CB 1.009 64.153 63.200 -0.095 0.000 1.417 112 S HN 0.451 nan 8.310 nan 0.000 0.555 113 T N -0.463 114.018 114.554 -0.121 0.000 2.841 113 T HA 0.684 5.035 4.350 0.001 0.000 0.296 113 T C -1.156 173.445 174.700 -0.165 0.000 1.166 113 T CA -0.502 61.501 62.100 -0.162 0.000 1.007 113 T CB 0.628 69.470 68.868 -0.043 0.000 1.253 113 T HN 0.296 nan 8.240 nan 0.000 0.511 114 F N 2.318 122.317 119.950 0.082 0.000 2.662 114 F HA 0.551 5.078 4.527 0.000 0.000 0.365 114 F C 1.706 177.518 175.800 0.021 0.000 1.222 114 F CA -0.594 57.427 58.000 0.035 0.000 1.315 114 F CB -1.554 37.422 39.000 -0.040 0.000 1.711 114 F HN 0.953 nan 8.300 nan 0.000 0.651 115 A N 0.000 122.901 122.820 0.135 0.000 2.254 115 A HA 0.000 4.320 4.320 0.001 0.000 0.244 115 A CA 0.000 52.090 52.037 0.089 0.000 0.836 115 A CB 0.000 19.038 19.000 0.064 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486