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 2mip_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.218 177.300 -0.136 0.000 1.155 1 P CA 0.000 63.031 63.100 -0.116 0.000 0.800 1 P CB 0.000 31.632 31.700 -0.113 0.000 0.726 2 Q N 0.801 120.417 119.800 -0.306 0.000 2.397 2 Q HA 0.698 5.039 4.340 0.001 0.000 0.275 2 Q C -1.806 173.876 176.000 -0.529 0.000 1.090 2 Q CA -0.659 55.008 55.803 -0.227 0.000 0.809 2 Q CB 1.925 30.606 28.738 -0.094 0.000 1.362 2 Q HN 0.383 nan 8.270 nan 0.000 0.431 3 F N 1.160 121.138 119.950 0.048 0.000 2.513 3 F HA 0.338 4.865 4.527 0.001 0.000 0.358 3 F C -0.148 175.690 175.800 0.063 0.000 1.118 3 F CA -0.491 57.541 58.000 0.053 0.000 1.037 3 F CB 2.193 41.214 39.000 0.035 0.000 1.276 3 F HN 0.312 nan 8.300 nan 0.000 0.446 4 S N 3.736 119.569 115.700 0.222 0.000 2.499 4 S HA 0.274 4.745 4.470 0.001 0.000 0.275 4 S C 0.981 175.714 174.600 0.221 0.000 1.257 4 S CA -0.596 57.753 58.200 0.248 0.000 1.050 4 S CB 0.502 63.957 63.200 0.424 0.000 0.937 4 S HN 0.552 nan 8.310 nan 0.000 0.490 5 L N 3.353 124.572 121.223 -0.006 0.000 2.821 5 L HA 0.024 4.365 4.340 0.001 0.000 0.254 5 L C 1.572 178.325 176.870 -0.195 0.000 1.151 5 L CA 0.173 54.952 54.840 -0.102 0.000 0.937 5 L CB -0.511 41.462 42.059 -0.143 0.000 1.141 5 L HN 0.752 nan 8.230 nan 0.000 0.425 6 W N 1.223 122.551 121.300 0.047 0.000 2.342 6 W HA -0.102 4.558 4.660 0.001 0.000 0.297 6 W C 1.154 177.692 176.519 0.032 0.000 1.213 6 W CA 0.849 58.214 57.345 0.033 0.000 1.251 6 W CB -0.037 29.439 29.460 0.026 0.000 1.136 6 W HN 0.223 nan 8.180 nan 0.000 0.526 7 K N -0.535 119.986 120.400 0.202 0.000 2.306 7 K HA 0.372 4.693 4.320 0.001 0.000 0.236 7 K C 0.123 176.762 176.600 0.065 0.000 1.013 7 K CA -0.947 55.414 56.287 0.124 0.000 0.857 7 K CB 1.259 33.838 32.500 0.133 0.000 1.214 7 K HN -0.343 nan 8.250 nan 0.000 0.449 8 R N 1.971 122.487 120.500 0.026 0.000 2.538 8 R HA 0.043 4.384 4.340 0.001 0.000 0.282 8 R C -2.091 174.190 176.300 -0.031 0.000 1.009 8 R CA -1.189 54.901 56.100 -0.017 0.000 1.063 8 R CB -0.202 30.080 30.300 -0.031 0.000 0.945 8 R HN 0.325 nan 8.270 nan 0.000 0.414 9 P HA 0.093 nan 4.420 nan 0.000 0.268 9 P C -0.683 176.438 177.300 -0.297 0.000 1.541 9 P CA 0.000 62.951 63.100 -0.249 0.000 1.093 9 P CB 0.521 31.962 31.700 -0.432 0.000 1.551 10 V N 4.350 124.160 119.914 -0.174 0.000 2.732 10 V HA 0.623 4.744 4.120 0.001 0.000 0.310 10 V C 0.701 176.714 176.094 -0.134 0.000 1.053 10 V CA -0.725 61.476 62.300 -0.165 0.000 0.957 10 V CB 2.240 34.001 31.823 -0.103 0.000 1.018 10 V HN 0.409 nan 8.190 nan 0.000 0.452 11 V N 0.376 120.194 119.914 -0.159 0.000 3.181 11 V HA 0.724 4.845 4.120 0.001 0.000 0.308 11 V C -0.478 175.513 176.094 -0.172 0.000 1.214 11 V CA -0.628 61.612 62.300 -0.101 0.000 1.053 11 V CB 2.145 33.930 31.823 -0.064 0.000 1.069 11 V HN 0.737 nan 8.190 nan 0.000 0.441 12 T N 2.239 116.697 114.554 -0.160 0.000 2.767 12 T HA 0.820 5.171 4.350 0.001 0.000 0.288 12 T C 0.046 174.510 174.700 -0.392 0.000 0.963 12 T CA 0.361 62.287 62.100 -0.290 0.000 1.019 12 T CB 1.019 69.733 68.868 -0.257 0.000 0.923 12 T HN 1.415 nan 8.240 nan 0.000 0.468 13 A N 3.001 125.525 122.820 -0.492 0.000 2.354 13 A HA 0.790 5.111 4.320 0.001 0.000 0.321 13 A C -1.560 175.705 177.584 -0.532 0.000 1.125 13 A CA -0.829 50.992 52.037 -0.361 0.000 0.799 13 A CB 0.958 19.820 19.000 -0.230 0.000 1.293 13 A HN 0.814 nan 8.150 nan 0.000 0.452 14 Y N 0.805 121.144 120.300 0.064 0.000 2.388 14 Y HA 0.477 5.028 4.550 0.001 0.000 0.328 14 Y C -0.234 175.707 175.900 0.068 0.000 0.963 14 Y CA -0.260 57.867 58.100 0.045 0.000 1.240 14 Y CB 1.196 39.676 38.460 0.034 0.000 1.118 14 Y HN 0.422 nan 8.280 nan 0.000 0.484 15 I N 4.548 125.203 120.570 0.142 0.000 2.287 15 I HA 0.174 4.345 4.170 0.001 0.000 0.290 15 I C -0.228 175.939 176.117 0.083 0.000 1.069 15 I CA -0.317 61.055 61.300 0.119 0.000 1.237 15 I CB 0.587 38.645 38.000 0.096 0.000 1.418 15 I HN 0.582 nan 8.210 nan 0.000 0.481 16 E N 4.910 125.157 120.200 0.079 0.000 2.320 16 E HA -0.242 4.109 4.350 0.001 0.000 0.234 16 E C 1.147 177.781 176.600 0.057 0.000 1.183 16 E CA 0.906 57.334 56.400 0.046 0.000 0.713 16 E CB -1.483 28.220 29.700 0.006 0.000 1.226 16 E HN 1.161 nan 8.360 nan 0.000 0.382 17 G N 0.135 108.992 108.800 0.095 0.000 2.205 17 G HA2 -0.399 3.562 3.960 0.001 0.000 0.269 17 G HA3 -0.399 3.562 3.960 0.001 0.000 0.269 17 G C 0.247 175.232 174.900 0.142 0.000 0.977 17 G CA 1.111 46.269 45.100 0.097 0.000 0.652 17 G HN 0.396 nan 8.290 nan 0.000 0.539 18 Q N 1.207 121.086 119.800 0.131 0.000 2.322 18 Q HA 0.430 4.771 4.340 0.001 0.000 0.256 18 Q C -2.258 173.806 176.000 0.107 0.000 0.960 18 Q CA -1.820 54.043 55.803 0.100 0.000 0.934 18 Q CB 1.841 30.601 28.738 0.036 0.000 1.200 18 Q HN 0.249 nan 8.270 nan 0.000 0.435 19 P HA 0.084 nan 4.420 nan 0.000 0.276 19 P C -0.893 176.318 177.300 -0.149 0.000 1.243 19 P CA -0.033 62.998 63.100 -0.115 0.000 0.768 19 P CB 1.032 32.704 31.700 -0.047 0.000 0.856 20 V N 3.332 123.097 119.914 -0.248 0.000 2.823 20 V HA 0.293 4.414 4.120 0.001 0.000 0.312 20 V C 0.267 176.189 176.094 -0.286 0.000 1.072 20 V CA -0.698 61.471 62.300 -0.218 0.000 0.937 20 V CB 2.472 34.173 31.823 -0.203 0.000 1.013 20 V HN 0.445 nan 8.190 nan 0.000 0.430 21 E N 2.765 122.828 120.200 -0.230 0.000 2.081 21 E HA 0.452 4.803 4.350 0.001 0.000 0.281 21 E C -0.873 175.564 176.600 -0.273 0.000 0.986 21 E CA -0.106 56.157 56.400 -0.229 0.000 0.796 21 E CB 1.851 31.461 29.700 -0.151 0.000 1.085 21 E HN 0.612 nan 8.360 nan 0.000 0.398 22 V N 1.569 121.262 119.914 -0.368 0.000 2.715 22 V HA 0.533 4.654 4.120 0.001 0.000 0.310 22 V C -0.485 175.430 176.094 -0.300 0.000 1.054 22 V CA -1.206 60.832 62.300 -0.437 0.000 0.928 22 V CB 1.744 33.003 31.823 -0.941 0.000 1.007 22 V HN 0.456 nan 8.190 nan 0.000 0.437 23 L N 4.781 125.877 121.223 -0.212 0.000 2.264 23 L HA 0.519 4.860 4.340 0.001 0.000 0.289 23 L C -0.279 176.528 176.870 -0.104 0.000 1.044 23 L CA -0.176 54.575 54.840 -0.148 0.000 0.807 23 L CB 0.710 42.707 42.059 -0.103 0.000 1.192 23 L HN 0.725 nan 8.230 nan 0.000 0.425 24 L N 5.183 126.325 121.223 -0.135 0.000 2.433 24 L HA 0.252 4.593 4.340 0.001 0.000 0.275 24 L C -0.389 176.443 176.870 -0.064 0.000 1.128 24 L CA 0.109 54.896 54.840 -0.087 0.000 0.875 24 L CB 0.262 42.193 42.059 -0.213 0.000 1.171 24 L HN 0.624 nan 8.230 nan 0.000 0.463 25 D N 2.117 122.510 120.400 -0.012 0.000 2.469 25 D HA 0.114 4.755 4.640 0.001 0.000 0.251 25 D C 0.945 177.238 176.300 -0.012 0.000 1.173 25 D CA -0.378 53.611 54.000 -0.018 0.000 0.882 25 D CB 1.646 42.443 40.800 -0.006 0.000 1.129 25 D HN 0.553 nan 8.370 nan 0.000 0.549 26 T N -0.035 114.507 114.554 -0.020 0.000 3.215 26 T HA 0.167 4.518 4.350 0.001 0.000 0.254 26 T C 1.322 176.013 174.700 -0.015 0.000 1.149 26 T CA 0.154 62.245 62.100 -0.014 0.000 1.042 26 T CB 0.179 69.038 68.868 -0.014 0.000 0.966 26 T HN 0.306 nan 8.240 nan 0.000 0.534 27 G N 0.074 108.864 108.800 -0.017 0.000 3.453 27 G HA2 0.603 4.564 3.960 0.001 0.000 0.263 27 G HA3 0.603 4.564 3.960 0.001 0.000 0.263 27 G C 0.171 175.062 174.900 -0.015 0.000 1.060 27 G CA -0.048 45.041 45.100 -0.019 0.000 0.793 27 G HN 0.754 nan 8.290 nan 0.000 0.532 28 A N -0.045 122.770 122.820 -0.008 0.000 2.355 28 A HA 0.619 4.940 4.320 0.001 0.000 0.317 28 A C 0.201 177.785 177.584 0.000 0.000 1.094 28 A CA -0.478 51.558 52.037 -0.002 0.000 0.764 28 A CB 1.431 20.435 19.000 0.007 0.000 1.230 28 A HN -0.030 nan 8.150 nan 0.000 0.448 29 D N 0.479 120.880 120.400 0.002 0.000 2.213 29 D HA 0.045 4.686 4.640 0.001 0.000 0.205 29 D C 0.012 176.312 176.300 -0.000 0.000 0.961 29 D CA 1.351 55.352 54.000 0.001 0.000 0.853 29 D CB 0.382 41.186 40.800 0.006 0.000 0.967 29 D HN 0.664 nan 8.370 nan 0.000 0.496 30 D N -0.723 119.681 120.400 0.008 0.000 2.553 30 D HA 0.347 4.988 4.640 0.001 0.000 0.249 30 D C -0.643 175.672 176.300 0.025 0.000 1.062 30 D CA -0.510 53.495 54.000 0.010 0.000 1.085 30 D CB 1.736 42.548 40.800 0.021 0.000 1.350 30 D HN -0.292 nan 8.370 nan 0.000 0.575 31 S N 0.575 116.296 115.700 0.034 0.000 2.498 31 S HA 0.492 4.963 4.470 0.001 0.000 0.317 31 S C -0.117 174.557 174.600 0.123 0.000 1.090 31 S CA -0.724 57.533 58.200 0.096 0.000 1.089 31 S CB 0.887 64.125 63.200 0.063 0.000 0.997 31 S HN 0.379 nan 8.310 nan 0.000 0.470 32 I N 4.409 125.053 120.570 0.123 0.000 2.436 32 I HA 0.756 4.927 4.170 0.001 0.000 0.289 32 I C -1.033 175.132 176.117 0.079 0.000 1.010 32 I CA -0.937 60.419 61.300 0.093 0.000 1.098 32 I CB 1.259 39.294 38.000 0.059 0.000 1.266 32 I HN 0.497 nan 8.210 nan 0.000 0.434 33 V N 4.807 124.767 119.914 0.077 0.000 2.735 33 V HA 0.988 5.109 4.120 0.001 0.000 0.310 33 V C -0.461 175.647 176.094 0.023 0.000 1.061 33 V CA -0.113 62.209 62.300 0.037 0.000 0.913 33 V CB 1.322 33.169 31.823 0.040 0.000 1.005 33 V HN 0.951 nan 8.190 nan 0.000 0.428 34 A N 2.995 125.812 122.820 -0.005 0.000 2.309 34 A HA 0.902 5.223 4.320 0.001 0.000 0.317 34 A C 1.048 178.622 177.584 -0.017 0.000 1.134 34 A CA -0.391 51.642 52.037 -0.007 0.000 0.866 34 A CB 0.904 19.897 19.000 -0.012 0.000 1.329 34 A HN 2.823 nan 8.150 nan 0.000 0.477 35 G N -0.897 107.894 108.800 -0.015 0.000 2.356 35 G HA2 -0.160 3.801 3.960 0.001 0.000 0.296 35 G HA3 -0.160 3.801 3.960 0.001 0.000 0.296 35 G C -0.168 174.719 174.900 -0.022 0.000 1.022 35 G CA 0.898 45.986 45.100 -0.019 0.000 0.961 35 G HN 1.283 nan 8.290 nan 0.000 0.510 36 I N -1.176 119.382 120.570 -0.021 0.000 2.722 36 I HA 0.443 4.614 4.170 0.001 0.000 0.295 36 I C -1.232 174.858 176.117 -0.046 0.000 1.161 36 I CA -0.988 60.292 61.300 -0.033 0.000 1.032 36 I CB 1.815 39.795 38.000 -0.033 0.000 1.244 36 I HN -0.049 nan 8.210 nan 0.000 0.421 37 E N 7.947 128.109 120.200 -0.063 0.000 2.149 37 E HA 0.315 4.665 4.350 0.001 0.000 0.255 37 E C -0.033 176.480 176.600 -0.145 0.000 0.888 37 E CA -0.251 56.104 56.400 -0.075 0.000 0.742 37 E CB 1.860 31.536 29.700 -0.038 0.000 1.164 37 E HN 0.611 nan 8.360 nan 0.000 0.422 38 L N 0.948 121.994 121.223 -0.296 0.000 2.616 38 L HA 0.341 4.682 4.340 0.001 0.000 0.229 38 L C 0.941 177.585 176.870 -0.377 0.000 1.110 38 L CA 0.052 54.581 54.840 -0.517 0.000 0.884 38 L CB 0.417 41.777 42.059 -1.166 0.000 1.115 38 L HN 0.594 nan 8.230 nan 0.000 0.481 39 G N 0.198 108.954 108.800 -0.072 0.000 2.340 39 G HA2 -0.161 3.800 3.960 0.001 0.000 0.527 39 G HA3 -0.161 3.800 3.960 0.001 0.000 0.527 39 G C -0.720 174.417 174.900 0.395 0.000 1.381 39 G CA -0.528 44.667 45.100 0.158 0.000 1.001 39 G HN 0.079 nan 8.290 nan 0.000 0.626 40 N N -0.166 118.714 118.700 0.301 0.000 2.412 40 N HA 0.065 4.806 4.740 0.001 0.000 0.184 40 N C 0.682 176.343 175.510 0.252 0.000 1.101 40 N CA 0.242 53.492 53.050 0.333 0.000 0.881 40 N CB 0.284 38.874 38.487 0.173 0.000 0.969 40 N HN 0.377 nan 8.380 nan 0.000 0.459 41 N N 1.014 119.878 118.700 0.272 0.000 2.767 41 N HA 0.074 4.815 4.740 0.001 0.000 0.238 41 N C -1.455 174.130 175.510 0.126 0.000 1.083 41 N CA -0.541 52.575 53.050 0.110 0.000 0.964 41 N CB -0.221 38.324 38.487 0.098 0.000 1.252 41 N HN 0.265 nan 8.380 nan 0.000 0.512 42 Y N -1.156 119.078 120.300 -0.111 0.000 2.677 42 Y HA 0.735 5.286 4.550 0.001 0.000 0.334 42 Y C -0.775 175.005 175.900 -0.200 0.000 1.154 42 Y CA -1.321 56.570 58.100 -0.348 0.000 1.070 42 Y CB 0.820 38.888 38.460 -0.654 0.000 1.294 42 Y HN 0.000 nan 8.280 nan 0.000 0.475 43 S N 2.735 118.403 115.700 -0.053 0.000 2.561 43 S HA 0.553 5.024 4.470 0.001 0.000 0.303 43 S C -2.946 171.724 174.600 0.117 0.000 1.110 43 S CA -1.629 56.540 58.200 -0.052 0.000 1.034 43 S CB 1.349 64.511 63.200 -0.062 0.000 1.010 43 S HN 0.442 nan 8.310 nan 0.000 0.482 44 P HA 0.216 nan 4.420 nan 0.000 0.268 44 P C -0.725 176.605 177.300 0.049 0.000 1.204 44 P CA -0.168 63.012 63.100 0.134 0.000 0.768 44 P CB 0.433 32.198 31.700 0.109 0.000 0.842 45 K N 2.641 123.061 120.400 0.034 0.000 2.395 45 K HA 0.589 4.910 4.320 0.001 0.000 0.247 45 K C -0.112 176.504 176.600 0.027 0.000 0.973 45 K CA -0.898 55.401 56.287 0.021 0.000 0.828 45 K CB 2.332 34.842 32.500 0.016 0.000 1.272 45 K HN 0.395 nan 8.250 nan 0.000 0.439 46 I N 1.083 121.670 120.570 0.029 0.000 2.648 46 I HA 0.486 4.657 4.170 0.001 0.000 0.304 46 I C -0.609 175.575 176.117 0.112 0.000 1.009 46 I CA -1.156 60.176 61.300 0.054 0.000 1.114 46 I CB 2.081 40.075 38.000 -0.010 0.000 1.293 46 I HN 0.087 nan 8.210 nan 0.000 0.449 47 V N 2.900 122.936 119.914 0.203 0.000 3.000 47 V HA 0.662 4.783 4.120 0.001 0.000 0.300 47 V C -0.299 175.932 176.094 0.229 0.000 1.251 47 V CA -0.379 62.038 62.300 0.194 0.000 0.972 47 V CB 2.336 34.216 31.823 0.095 0.000 1.065 47 V HN 0.897 nan 8.190 nan 0.000 0.431 48 G N 1.473 110.331 108.800 0.097 0.000 2.473 48 G HA2 0.832 4.793 3.960 0.001 0.000 0.321 48 G HA3 0.832 4.793 3.960 0.001 0.000 0.321 48 G C -0.208 174.566 174.900 -0.210 0.000 1.200 48 G CA 0.054 44.991 45.100 -0.271 0.000 0.963 48 G HN 1.220 nan 8.290 nan 0.000 0.483 49 G N -0.686 107.951 108.800 -0.272 0.000 3.085 49 G HA2 0.417 4.377 3.960 0.001 0.000 0.264 49 G HA3 0.417 4.377 3.960 0.001 0.000 0.264 49 G C 0.470 175.264 174.900 -0.176 0.000 1.206 49 G CA -0.343 44.658 45.100 -0.165 0.000 0.809 49 G HN 0.466 nan 8.290 nan 0.000 0.592 50 I N 1.018 121.516 120.570 -0.119 0.000 2.226 50 I HA 0.080 4.251 4.170 0.001 0.000 0.245 50 I C 2.458 178.509 176.117 -0.110 0.000 1.100 50 I CA 2.069 63.308 61.300 -0.101 0.000 1.374 50 I CB -0.104 37.855 38.000 -0.069 0.000 1.057 50 I HN 0.466 nan 8.210 nan 0.000 0.413 51 G N -0.989 107.745 108.800 -0.110 0.000 3.434 51 G HA2 0.528 4.489 3.960 0.001 0.000 0.258 51 G HA3 0.528 4.489 3.960 0.001 0.000 0.258 51 G C 0.577 175.405 174.900 -0.120 0.000 1.128 51 G CA 0.355 45.399 45.100 -0.093 0.000 0.792 51 G HN 0.760 nan 8.290 nan 0.000 0.539 52 G N -0.465 108.197 108.800 -0.231 0.000 2.352 52 G HA2 0.056 4.017 3.960 0.001 0.000 0.324 52 G HA3 0.056 4.017 3.960 0.001 0.000 0.324 52 G C -0.849 173.765 174.900 -0.476 0.000 1.249 52 G CA -1.108 43.791 45.100 -0.334 0.000 1.053 52 G HN 0.218 nan 8.290 nan 0.000 0.492 53 F N 0.768 120.716 119.950 -0.003 0.000 2.397 53 F HA 0.754 5.282 4.527 0.001 0.000 0.331 53 F C 1.099 176.897 175.800 -0.003 0.000 1.090 53 F CA -0.234 57.764 58.000 -0.003 0.000 1.065 53 F CB 1.535 40.533 39.000 -0.002 0.000 1.184 53 F HN 0.624 nan 8.300 nan 0.000 0.499 54 I N -0.702 119.975 120.570 0.179 0.000 2.957 54 I HA 0.620 4.791 4.170 0.001 0.000 0.310 54 I C -1.283 174.894 176.117 0.100 0.000 1.063 54 I CA -1.008 60.352 61.300 0.101 0.000 1.033 54 I CB 2.108 40.136 38.000 0.046 0.000 1.230 54 I HN 0.389 nan 8.210 nan 0.000 0.447 55 N N 1.180 119.916 118.700 0.059 0.000 2.400 55 N HA 0.692 5.433 4.740 0.001 0.000 0.288 55 N C -0.690 174.832 175.510 0.020 0.000 1.024 55 N CA -0.496 52.578 53.050 0.041 0.000 0.894 55 N CB 1.837 40.340 38.487 0.026 0.000 1.173 55 N HN 0.917 nan 8.380 nan 0.000 0.487 56 T N -1.484 113.078 114.554 0.015 0.000 2.773 56 T HA 0.592 4.943 4.350 0.001 0.000 0.278 56 T C -0.716 173.957 174.700 -0.044 0.000 1.011 56 T CA -0.899 61.197 62.100 -0.007 0.000 1.014 56 T CB 1.335 70.210 68.868 0.012 0.000 1.293 56 T HN 0.165 nan 8.240 nan 0.000 0.554 57 K N 0.751 121.094 120.400 -0.095 0.000 2.463 57 K HA 0.404 4.725 4.320 0.001 0.000 0.255 57 K C -0.869 175.585 176.600 -0.243 0.000 0.942 57 K CA -0.439 55.718 56.287 -0.217 0.000 0.814 57 K CB 1.828 34.020 32.500 -0.514 0.000 1.122 57 K HN 0.651 nan 8.250 nan 0.000 0.425 58 E N 3.261 123.347 120.200 -0.190 0.000 2.174 58 E HA 0.164 4.515 4.350 0.001 0.000 0.282 58 E C -1.121 175.253 176.600 -0.376 0.000 0.992 58 E CA -0.631 55.650 56.400 -0.198 0.000 0.803 58 E CB 0.648 30.312 29.700 -0.061 0.000 1.090 58 E HN 0.419 nan 8.360 nan 0.000 0.396 59 Y N 3.327 123.677 120.300 0.084 0.000 2.328 59 Y HA 0.277 4.828 4.550 0.001 0.000 0.337 59 Y C 0.613 176.541 175.900 0.046 0.000 1.008 59 Y CA -0.615 57.530 58.100 0.076 0.000 1.129 59 Y CB 1.098 39.598 38.460 0.067 0.000 1.185 59 Y HN 0.193 nan 8.280 nan 0.000 0.476 60 K N 1.753 122.247 120.400 0.157 0.000 2.095 60 K HA 0.172 4.493 4.320 0.001 0.000 0.252 60 K C 0.420 177.082 176.600 0.104 0.000 0.977 60 K CA -0.517 55.827 56.287 0.096 0.000 0.900 60 K CB 0.954 33.485 32.500 0.051 0.000 1.060 60 K HN 0.830 nan 8.250 nan 0.000 0.449 61 N N 0.092 118.830 118.700 0.065 0.000 2.741 61 N HA -0.179 4.561 4.740 0.001 0.000 0.250 61 N C -0.572 174.969 175.510 0.052 0.000 1.115 61 N CA 0.143 53.223 53.050 0.050 0.000 0.724 61 N CB -0.608 37.905 38.487 0.044 0.000 1.090 61 N HN 0.199 nan 8.380 nan 0.000 0.558 62 V N 1.124 121.074 119.914 0.061 0.000 2.763 62 V HA 0.006 4.127 4.120 0.001 0.000 0.306 62 V C 0.931 177.045 176.094 0.033 0.000 1.059 62 V CA 0.467 62.796 62.300 0.048 0.000 1.138 62 V CB 1.475 33.333 31.823 0.059 0.000 0.940 62 V HN 0.143 nan 8.190 nan 0.000 0.489 63 E N 4.298 124.519 120.200 0.036 0.000 2.200 63 E HA 0.506 4.856 4.350 0.001 0.000 0.283 63 E C -1.349 175.291 176.600 0.066 0.000 1.015 63 E CA -0.493 55.932 56.400 0.041 0.000 0.819 63 E CB 0.968 30.689 29.700 0.035 0.000 1.081 63 E HN 0.597 nan 8.360 nan 0.000 0.397 64 I N 3.343 123.957 120.570 0.074 0.000 2.533 64 I HA 0.242 4.413 4.170 0.001 0.000 0.290 64 I C -0.246 175.954 176.117 0.138 0.000 1.056 64 I CA -0.610 60.764 61.300 0.123 0.000 1.057 64 I CB 2.072 40.138 38.000 0.109 0.000 1.240 64 I HN 0.379 nan 8.210 nan 0.000 0.423 65 E N 5.801 126.129 120.200 0.213 0.000 2.207 65 E HA 0.467 4.818 4.350 0.001 0.000 0.250 65 E C -1.860 174.925 176.600 0.309 0.000 0.890 65 E CA -0.357 56.185 56.400 0.237 0.000 0.749 65 E CB 2.185 32.006 29.700 0.202 0.000 1.193 65 E HN 0.443 nan 8.360 nan 0.000 0.423 66 V N 6.568 126.618 119.914 0.226 0.000 2.525 66 V HA 0.277 4.397 4.120 0.001 0.000 0.299 66 V C -0.632 175.565 176.094 0.171 0.000 1.034 66 V CA -0.596 61.830 62.300 0.209 0.000 0.863 66 V CB 1.202 33.195 31.823 0.283 0.000 0.999 66 V HN 0.720 nan 8.190 nan 0.000 0.423 67 L N 7.283 128.605 121.223 0.165 0.000 3.573 67 L HA -0.140 4.201 4.340 0.001 0.000 0.578 67 L C 1.136 178.079 176.870 0.121 0.000 1.299 67 L CA 1.539 56.468 54.840 0.148 0.000 0.914 67 L CB -1.720 40.434 42.059 0.157 0.000 1.563 67 L HN 1.198 nan 8.230 nan 0.000 0.860 68 N N -1.017 117.752 118.700 0.114 0.000 2.765 68 N HA -0.257 4.484 4.740 0.001 0.000 0.248 68 N C 0.162 175.717 175.510 0.075 0.000 1.063 68 N CA 1.917 55.017 53.050 0.082 0.000 0.862 68 N CB -0.119 38.408 38.487 0.066 0.000 1.145 68 N HN 0.705 nan 8.380 nan 0.000 0.581 69 K N 0.629 121.084 120.400 0.091 0.000 2.378 69 K HA 0.395 4.716 4.320 0.001 0.000 0.252 69 K C -0.966 175.680 176.600 0.075 0.000 0.931 69 K CA -0.586 55.744 56.287 0.072 0.000 0.794 69 K CB 1.526 34.064 32.500 0.064 0.000 1.181 69 K HN 0.053 nan 8.250 nan 0.000 0.425 70 K N 1.631 122.064 120.400 0.054 0.000 2.235 70 K HA 0.544 4.865 4.320 0.001 0.000 0.266 70 K C -1.198 175.423 176.600 0.035 0.000 0.980 70 K CA -0.719 55.599 56.287 0.052 0.000 0.849 70 K CB 2.105 34.629 32.500 0.039 0.000 1.098 70 K HN 0.172 nan 8.250 nan 0.000 0.445 71 V N 2.396 122.328 119.914 0.030 0.000 3.114 71 V HA 0.542 4.663 4.120 0.001 0.000 0.308 71 V C -1.434 174.661 176.094 0.002 0.000 1.168 71 V CA -0.912 61.393 62.300 0.007 0.000 1.015 71 V CB 2.173 33.990 31.823 -0.011 0.000 1.050 71 V HN 0.670 nan 8.190 nan 0.000 0.433 72 R N 2.451 122.948 120.500 -0.005 0.000 2.674 72 R HA 0.973 5.314 4.340 0.001 0.000 0.266 72 R C -0.405 175.881 176.300 -0.024 0.000 1.016 72 R CA -0.079 56.019 56.100 -0.003 0.000 1.062 72 R CB 1.480 31.783 30.300 0.006 0.000 1.142 72 R HN 1.245 nan 8.270 nan 0.000 0.517 73 A N -0.079 122.728 122.820 -0.021 0.000 2.522 73 A HA 0.356 4.677 4.320 0.001 0.000 0.294 73 A C -1.151 176.428 177.584 -0.009 0.000 1.001 73 A CA -0.758 51.255 52.037 -0.040 0.000 0.642 73 A CB 0.876 19.811 19.000 -0.109 0.000 1.326 73 A HN 0.499 nan 8.150 nan 0.000 0.435 74 T N 1.171 115.722 114.554 -0.005 0.000 2.814 74 T HA 0.555 4.906 4.350 0.001 0.000 0.297 74 T C -0.131 174.593 174.700 0.041 0.000 0.956 74 T CA 0.658 62.779 62.100 0.034 0.000 1.123 74 T CB -0.217 68.662 68.868 0.019 0.000 0.902 74 T HN 0.431 nan 8.240 nan 0.000 0.528 75 I N 3.192 123.834 120.570 0.119 0.000 2.582 75 I HA 0.423 4.594 4.170 0.001 0.000 0.292 75 I C -0.230 176.017 176.117 0.217 0.000 1.066 75 I CA -0.703 60.690 61.300 0.154 0.000 1.053 75 I CB 1.969 40.068 38.000 0.166 0.000 1.241 75 I HN 0.399 nan 8.210 nan 0.000 0.421 76 M N 4.470 124.164 119.600 0.157 0.000 2.508 76 M HA 0.485 4.966 4.480 0.001 0.000 0.327 76 M C -0.586 175.796 176.300 0.136 0.000 1.160 76 M CA -0.664 54.709 55.300 0.122 0.000 0.980 76 M CB 2.326 34.965 32.600 0.065 0.000 1.693 76 M HN 0.550 nan 8.290 nan 0.000 0.452 77 T N -0.484 114.139 114.554 0.116 0.000 2.824 77 T HA 0.918 5.268 4.350 0.001 0.000 0.282 77 T C -0.268 174.449 174.700 0.028 0.000 0.993 77 T CA -0.736 61.420 62.100 0.092 0.000 0.967 77 T CB 1.904 70.862 68.868 0.149 0.000 0.960 77 T HN 0.958 nan 8.240 nan 0.000 0.441 78 G N 0.887 109.700 108.800 0.020 0.000 2.441 78 G HA2 0.414 4.375 3.960 0.001 0.000 0.294 78 G HA3 0.414 4.375 3.960 0.001 0.000 0.294 78 G C -1.852 173.051 174.900 0.004 0.000 1.393 78 G CA -0.866 44.238 45.100 0.006 0.000 0.796 78 G HN 0.659 nan 8.290 nan 0.000 0.494 79 D N 0.646 121.047 120.400 0.001 0.000 2.348 79 D HA 0.464 5.105 4.640 0.001 0.000 0.259 79 D C -0.257 176.042 176.300 -0.003 0.000 1.296 79 D CA 0.673 54.672 54.000 -0.002 0.000 0.931 79 D CB 0.707 41.507 40.800 -0.002 0.000 1.067 79 D HN 0.400 nan 8.370 nan 0.000 0.503 80 T N 3.556 118.106 114.554 -0.007 0.000 2.921 80 T HA 0.432 4.783 4.350 0.001 0.000 0.297 80 T C -1.885 172.804 174.700 -0.018 0.000 1.013 80 T CA -1.530 60.563 62.100 -0.011 0.000 0.990 80 T CB 1.651 70.515 68.868 -0.006 0.000 1.023 80 T HN 0.090 nan 8.240 nan 0.000 0.447 81 P HA 0.321 nan 4.420 nan 0.000 0.224 81 P C -0.118 177.162 177.300 -0.033 0.000 1.157 81 P CA 0.481 63.566 63.100 -0.025 0.000 0.799 81 P CB 0.277 31.963 31.700 -0.023 0.000 0.809 82 I N 0.173 120.721 120.570 -0.037 0.000 2.498 82 I HA 0.217 4.388 4.170 0.001 0.000 0.290 82 I C -0.064 176.021 176.117 -0.053 0.000 1.032 82 I CA -0.902 60.368 61.300 -0.050 0.000 1.073 82 I CB 1.765 39.735 38.000 -0.050 0.000 1.251 82 I HN -0.269 nan 8.210 nan 0.000 0.426 83 N N 6.141 124.795 118.700 -0.076 0.000 2.530 83 N HA 0.450 5.191 4.740 0.001 0.000 0.273 83 N C -0.703 174.760 175.510 -0.079 0.000 1.173 83 N CA -0.109 52.894 53.050 -0.078 0.000 0.967 83 N CB 1.471 39.872 38.487 -0.143 0.000 1.109 83 N HN 0.507 nan 8.380 nan 0.000 0.453 84 I N -1.601 118.966 120.570 -0.005 0.000 2.545 84 I HA 0.506 4.677 4.170 0.001 0.000 0.292 84 I C -1.263 174.987 176.117 0.222 0.000 1.040 84 I CA -0.746 60.578 61.300 0.039 0.000 1.068 84 I CB 1.288 39.303 38.000 0.026 0.000 1.251 84 I HN 0.048 nan 8.210 nan 0.000 0.424 85 F N 5.209 125.127 119.950 -0.053 0.000 2.308 85 F HA 0.721 5.249 4.527 0.002 0.000 0.370 85 F C 0.924 176.698 175.800 -0.044 0.000 1.100 85 F CA -1.084 56.889 58.000 -0.045 0.000 1.108 85 F CB 1.199 40.165 39.000 -0.056 0.000 1.293 85 F HN 0.782 nan 8.300 nan 0.000 0.478 86 G N 3.444 112.300 108.800 0.092 0.000 2.535 86 G HA2 0.181 4.142 3.960 0.001 0.000 0.282 86 G HA3 0.181 4.142 3.960 0.001 0.000 0.282 86 G C 1.105 175.995 174.900 -0.015 0.000 1.350 86 G CA -0.515 44.599 45.100 0.024 0.000 1.039 86 G HN 0.585 nan 8.290 nan 0.000 0.509 87 R N 0.105 120.596 120.500 -0.015 0.000 2.120 87 R HA -0.133 4.208 4.340 0.001 0.000 0.234 87 R C 2.506 178.784 176.300 -0.038 0.000 1.123 87 R CA 1.385 57.472 56.100 -0.021 0.000 0.975 87 R CB -0.178 30.115 30.300 -0.013 0.000 0.866 87 R HN 0.720 nan 8.270 nan 0.000 0.446 88 N N 0.952 119.624 118.700 -0.048 0.000 2.205 88 N HA -0.208 4.533 4.740 0.001 0.000 0.186 88 N C 1.537 176.988 175.510 -0.098 0.000 1.015 88 N CA 1.576 54.589 53.050 -0.061 0.000 0.862 88 N CB -0.267 38.185 38.487 -0.057 0.000 0.986 88 N HN 0.316 nan 8.380 nan 0.000 0.429 89 I N -0.626 119.855 120.570 -0.148 0.000 2.810 89 I HA -0.043 4.128 4.170 0.001 0.000 0.262 89 I C 1.662 177.704 176.117 -0.124 0.000 1.131 89 I CA -0.010 61.160 61.300 -0.217 0.000 1.453 89 I CB 0.041 37.740 38.000 -0.503 0.000 1.161 89 I HN -0.047 nan 8.210 nan 0.000 0.444 90 L N 0.905 122.083 121.223 -0.076 0.000 2.043 90 L HA -0.228 4.113 4.340 0.001 0.000 0.212 90 L C 2.809 179.670 176.870 -0.015 0.000 1.075 90 L CA 2.536 57.362 54.840 -0.023 0.000 0.752 90 L CB -1.611 40.443 42.059 -0.008 0.000 0.891 90 L HN 0.403 nan 8.230 nan 0.000 0.432 91 T N -3.504 111.035 114.554 -0.024 0.000 2.812 91 T HA -0.097 4.254 4.350 0.001 0.000 0.264 91 T C 1.993 176.683 174.700 -0.017 0.000 1.042 91 T CA 0.920 63.011 62.100 -0.015 0.000 1.140 91 T CB -0.730 68.128 68.868 -0.017 0.000 0.870 91 T HN 0.245 nan 8.240 nan 0.000 0.445 92 A N 2.350 125.150 122.820 -0.033 0.000 1.903 92 A HA -0.017 4.304 4.320 0.001 0.000 0.219 92 A C 2.358 179.932 177.584 -0.015 0.000 1.191 92 A CA 1.841 53.859 52.037 -0.032 0.000 0.638 92 A CB -1.082 17.883 19.000 -0.059 0.000 0.823 92 A HN 0.613 nan 8.150 nan 0.000 0.451 93 L N -1.295 119.921 121.223 -0.011 0.000 2.554 93 L HA 0.228 4.569 4.340 0.001 0.000 0.226 93 L C 1.506 178.390 176.870 0.024 0.000 1.137 93 L CA 0.360 55.209 54.840 0.015 0.000 0.863 93 L CB -0.731 41.348 42.059 0.034 0.000 0.985 93 L HN 0.578 nan 8.230 nan 0.000 0.451 94 G N 0.663 109.473 108.800 0.016 0.000 2.256 94 G HA2 -0.274 3.687 3.960 0.001 0.000 0.272 94 G HA3 -0.274 3.687 3.960 0.001 0.000 0.272 94 G C 0.127 175.047 174.900 0.032 0.000 1.076 94 G CA 0.028 45.140 45.100 0.021 0.000 0.882 94 G HN 0.213 nan 8.290 nan 0.000 0.497 95 M N 0.137 119.758 119.600 0.035 0.000 2.368 95 M HA 0.611 5.091 4.480 0.001 0.000 0.311 95 M C 0.745 177.068 176.300 0.039 0.000 1.168 95 M CA 0.071 55.402 55.300 0.051 0.000 1.044 95 M CB 1.741 34.376 32.600 0.059 0.000 1.506 95 M HN 0.781 nan 8.290 nan 0.000 0.475 96 S N 1.038 116.766 115.700 0.047 0.000 2.537 96 S HA 0.560 5.031 4.470 0.001 0.000 0.270 96 S C -1.167 173.457 174.600 0.041 0.000 1.142 96 S CA -1.103 57.118 58.200 0.035 0.000 0.870 96 S CB 1.259 64.476 63.200 0.028 0.000 1.112 96 S HN 0.713 nan 8.310 nan 0.000 0.466 97 L N 2.178 123.418 121.223 0.028 0.000 2.305 97 L HA 0.523 4.863 4.340 0.001 0.000 0.281 97 L C -0.797 176.086 176.870 0.023 0.000 1.085 97 L CA -0.338 54.518 54.840 0.026 0.000 0.813 97 L CB 0.847 42.913 42.059 0.011 0.000 1.157 97 L HN 0.845 nan 8.230 nan 0.000 0.436 98 N N 3.686 122.402 118.700 0.027 0.000 2.284 98 N HA 0.728 5.469 4.740 0.001 0.000 0.289 98 N C -1.355 174.168 175.510 0.021 0.000 1.179 98 N CA -0.631 52.433 53.050 0.024 0.000 0.774 98 N CB 2.717 41.221 38.487 0.030 0.000 1.548 98 N HN 0.376 nan 8.380 nan 0.000 0.473 99 L N 0.000 121.233 121.223 0.017 0.000 2.949 99 L HA 0.000 4.341 4.340 0.001 0.000 0.249 99 L CA 0.000 54.850 54.840 0.017 0.000 0.813 99 L CB 0.000 42.065 42.059 0.009 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502