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 3bf2_1_A DATA FIRST_RESID 30 DATA SEQUENCE LTYRSWHIEG GQALQFPLET ALYQASGRVD DAAGAQXTLR IDSVSQNKET DATA SEQUENCE YTVTXXAVIN EYLLILTVEA QVLKRGEPVG KPXTVSVRRV LAYADXXXLG DATA SEQUENCE KQEEEAALWA EXRQDAAEQI VRRLTFLKAE 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.811 176.870 -0.098 0.000 1.165 30 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 30 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 31 T N 3.430 117.841 114.554 -0.237 0.000 2.945 31 T HA 0.591 4.944 4.350 0.005 0.000 0.286 31 T C -1.417 172.992 174.700 -0.485 0.000 1.025 31 T CA 0.502 62.419 62.100 -0.305 0.000 1.039 31 T CB 0.809 69.484 68.868 -0.321 0.000 1.068 31 T HN 1.059 nan 8.240 nan 0.000 0.497 32 Y N -2.033 118.285 120.300 0.029 0.000 2.900 32 Y HA -0.202 4.350 4.550 0.004 0.000 0.146 32 Y C 0.623 176.519 175.900 -0.007 0.000 1.748 32 Y CA -0.097 57.980 58.100 -0.037 0.000 0.997 32 Y CB -2.450 35.955 38.460 -0.091 0.000 1.596 32 Y HN 0.731 nan 8.280 nan 0.000 0.335 33 R N 1.131 121.725 120.500 0.157 0.000 2.317 33 R HA 0.409 4.752 4.340 0.005 0.000 0.208 33 R C 0.871 177.272 176.300 0.168 0.000 0.914 33 R CA 0.589 56.807 56.100 0.197 0.000 1.060 33 R CB 0.182 30.538 30.300 0.093 0.000 1.015 33 R HN 0.822 nan 8.270 nan 0.000 0.498 34 S N 0.238 115.934 115.700 -0.007 0.000 2.422 34 S HA 0.575 5.048 4.470 0.005 0.000 0.308 34 S C -1.465 173.060 174.600 -0.125 0.000 1.097 34 S CA -0.761 57.432 58.200 -0.011 0.000 1.099 34 S CB 0.038 63.219 63.200 -0.033 0.000 0.976 34 S HN 0.499 nan 8.310 nan 0.000 0.471 35 W N 3.195 124.500 121.300 0.009 0.000 2.781 35 W HA 0.468 5.130 4.660 0.005 0.000 0.345 35 W C 0.098 176.674 176.519 0.095 0.000 1.085 35 W CA -0.750 56.616 57.345 0.035 0.000 1.198 35 W CB 1.014 30.479 29.460 0.009 0.000 1.423 35 W HN 0.618 nan 8.180 nan 0.000 0.532 36 H N 2.730 121.966 119.070 0.277 0.000 2.589 36 H HA 0.546 5.105 4.556 0.005 0.000 0.351 36 H C -1.240 174.204 175.328 0.192 0.000 1.074 36 H CA -0.750 55.402 56.048 0.173 0.000 1.203 36 H CB 1.319 31.134 29.762 0.089 0.000 1.558 36 H HN 0.419 nan 8.280 nan 0.000 0.522 37 I N 4.461 124.787 120.570 -0.407 0.000 2.330 37 I HA 0.119 4.291 4.170 0.005 0.000 0.289 37 I C -0.194 175.622 176.117 -0.501 0.000 1.001 37 I CA -0.620 60.490 61.300 -0.317 0.000 1.193 37 I CB 1.516 39.452 38.000 -0.106 0.000 1.345 37 I HN 0.409 nan 8.210 nan 0.000 0.461 38 E N 5.241 125.238 120.200 -0.338 0.000 2.109 38 E HA 0.545 4.898 4.350 0.005 0.000 0.278 38 E C 0.414 176.969 176.600 -0.076 0.000 0.954 38 E CA 0.211 56.503 56.400 -0.180 0.000 0.779 38 E CB 1.716 31.377 29.700 -0.065 0.000 1.093 38 E HN 0.871 nan 8.360 nan 0.000 0.401 39 G N 2.320 111.093 108.800 -0.046 0.000 2.615 39 G HA2 -0.079 3.883 3.960 0.005 0.000 0.218 39 G HA3 -0.079 3.883 3.960 0.005 0.000 0.218 39 G C 0.521 175.404 174.900 -0.028 0.000 1.339 39 G CA 0.021 45.105 45.100 -0.026 0.000 0.884 39 G HN 1.097 nan 8.290 nan 0.000 0.559 40 G N -1.213 107.572 108.800 -0.025 0.000 2.390 40 G HA2 -0.083 3.880 3.960 0.005 0.000 0.299 40 G HA3 -0.083 3.880 3.960 0.005 0.000 0.299 40 G C 1.050 175.943 174.900 -0.013 0.000 1.002 40 G CA 1.527 46.613 45.100 -0.024 0.000 0.979 40 G HN 1.430 nan 8.290 nan 0.000 0.513 41 Q N 0.215 120.010 119.800 -0.009 0.000 2.096 41 Q HA -0.073 4.270 4.340 0.005 0.000 0.208 41 Q C 3.027 179.035 176.000 0.014 0.000 0.993 41 Q CA 2.832 58.637 55.803 0.004 0.000 0.862 41 Q CB -0.585 28.152 28.738 -0.001 0.000 0.915 41 Q HN 1.070 nan 8.270 nan 0.000 0.416 42 A N -0.307 122.514 122.820 0.001 0.000 2.070 42 A HA -0.076 4.247 4.320 0.005 0.000 0.220 42 A C 1.808 179.408 177.584 0.026 0.000 1.159 42 A CA 1.067 53.109 52.037 0.010 0.000 0.656 42 A CB -0.379 18.609 19.000 -0.020 0.000 0.800 42 A HN 0.355 nan 8.150 nan 0.000 0.453 43 L N -1.678 119.553 121.223 0.014 0.000 2.585 43 L HA 0.048 4.391 4.340 0.005 0.000 0.226 43 L C 2.360 179.249 176.870 0.032 0.000 1.113 43 L CA 0.335 55.182 54.840 0.012 0.000 0.876 43 L CB -0.146 41.907 42.059 -0.011 0.000 1.072 43 L HN 0.417 nan 8.230 nan 0.000 0.468 44 Q N 0.040 119.872 119.800 0.054 0.000 2.045 44 Q HA -0.268 4.075 4.340 0.005 0.000 0.206 44 Q C 2.089 178.194 176.000 0.175 0.000 0.991 44 Q CA 2.263 58.115 55.803 0.082 0.000 0.851 44 Q CB -0.130 28.650 28.738 0.071 0.000 0.911 44 Q HN 0.408 nan 8.270 nan 0.000 0.418 45 F N 1.287 121.240 119.950 0.004 0.000 2.113 45 F HA -0.031 4.499 4.527 0.004 0.000 0.297 45 F C -1.144 174.661 175.800 0.008 0.000 1.103 45 F CA 0.591 58.597 58.000 0.009 0.000 1.248 45 F CB -1.404 37.599 39.000 0.004 0.000 0.999 45 F HN 0.127 nan 8.300 nan 0.000 0.475 46 P HA -0.176 nan 4.420 nan 0.000 0.217 46 P C 2.367 179.601 177.300 -0.110 0.000 1.150 46 P CA 1.563 64.534 63.100 -0.216 0.000 0.832 46 P CB -0.130 31.487 31.700 -0.138 0.000 0.787 47 L N -0.168 121.031 121.223 -0.039 0.000 1.994 47 L HA -0.167 4.176 4.340 0.005 0.000 0.208 47 L C 2.771 179.637 176.870 -0.006 0.000 1.071 47 L CA 1.706 56.516 54.840 -0.049 0.000 0.745 47 L CB -0.966 41.062 42.059 -0.051 0.000 0.892 47 L HN -0.040 nan 8.230 nan 0.000 0.431 48 E N -0.599 119.661 120.200 0.100 0.000 2.070 48 E HA -0.241 4.112 4.350 0.005 0.000 0.197 48 E C 2.054 178.812 176.600 0.264 0.000 1.004 48 E CA 2.027 58.566 56.400 0.230 0.000 0.805 48 E CB -0.163 29.743 29.700 0.344 0.000 0.744 48 E HN 0.421 nan 8.360 nan 0.000 0.451 49 T N 0.553 115.187 114.554 0.133 0.000 2.684 49 T HA -0.218 4.134 4.350 0.005 0.000 0.267 49 T C 1.912 176.636 174.700 0.040 0.000 1.036 49 T CA 1.388 63.518 62.100 0.050 0.000 1.148 49 T CB -0.276 68.474 68.868 -0.198 0.000 0.863 49 T HN 0.296 nan 8.240 nan 0.000 0.436 50 A N 0.812 123.616 122.820 -0.026 0.000 1.898 50 A HA 0.065 4.388 4.320 0.005 0.000 0.216 50 A C 2.321 179.872 177.584 -0.055 0.000 1.181 50 A CA 1.056 53.058 52.037 -0.057 0.000 0.620 50 A CB -0.788 18.152 19.000 -0.100 0.000 0.819 50 A HN 0.465 nan 8.150 nan 0.000 0.442 51 L N -2.102 119.084 121.223 -0.062 0.000 2.046 51 L HA -0.217 4.125 4.340 0.005 0.000 0.208 51 L C 2.522 179.330 176.870 -0.104 0.000 1.077 51 L CA 1.522 56.283 54.840 -0.133 0.000 0.747 51 L CB -0.504 41.442 42.059 -0.188 0.000 0.896 51 L HN 0.499 nan 8.230 nan 0.000 0.432 52 Y N -0.659 119.641 120.300 -0.001 0.000 2.352 52 Y HA -0.244 4.308 4.550 0.004 0.000 0.292 52 Y C 2.683 178.584 175.900 0.003 0.000 1.136 52 Y CA 1.099 59.212 58.100 0.021 0.000 1.227 52 Y CB -0.122 38.361 38.460 0.040 0.000 0.991 52 Y HN 0.227 nan 8.280 nan 0.000 0.545 53 Q N -0.501 119.364 119.800 0.108 0.000 2.369 53 Q HA -0.019 4.324 4.340 0.005 0.000 0.206 53 Q C 1.695 177.697 176.000 0.002 0.000 0.963 53 Q CA 0.883 56.713 55.803 0.044 0.000 0.894 53 Q CB 0.005 28.748 28.738 0.009 0.000 0.965 53 Q HN 0.413 nan 8.270 nan 0.000 0.475 54 A N -1.233 121.571 122.820 -0.026 0.000 2.387 54 A HA 0.252 4.574 4.320 0.005 0.000 0.234 54 A C 0.603 178.166 177.584 -0.035 0.000 1.253 54 A CA 0.379 52.385 52.037 -0.053 0.000 0.894 54 A CB 0.344 19.284 19.000 -0.100 0.000 0.963 54 A HN 0.177 nan 8.150 nan 0.000 0.508 55 S N -1.919 113.773 115.700 -0.015 0.000 3.315 55 S HA -0.134 4.339 4.470 0.005 0.000 0.283 55 S C 0.830 175.409 174.600 -0.034 0.000 1.279 55 S CA 0.552 58.749 58.200 -0.006 0.000 0.984 55 S CB -1.612 61.590 63.200 0.003 0.000 1.184 55 S HN 1.453 nan 8.310 nan 0.000 0.653 56 G N 0.612 109.356 108.800 -0.093 0.000 2.613 56 G HA2 0.759 4.721 3.960 0.005 0.000 0.303 56 G HA3 0.759 4.721 3.960 0.005 0.000 0.303 56 G C -0.475 174.207 174.900 -0.363 0.000 1.312 56 G CA -0.530 44.519 45.100 -0.084 0.000 1.036 56 G HN 0.623 nan 8.290 nan 0.000 0.513 57 R N -2.007 118.326 120.500 -0.279 0.000 2.808 57 R HA 0.696 5.039 4.340 0.005 0.000 0.272 57 R C -1.824 174.372 176.300 -0.174 0.000 0.995 57 R CA -0.758 55.029 56.100 -0.521 0.000 0.917 57 R CB 1.837 32.058 30.300 -0.132 0.000 1.217 57 R HN 0.368 nan 8.270 nan 0.000 0.471 58 V N 1.906 121.802 119.914 -0.031 0.000 2.483 58 V HA 0.471 4.593 4.120 0.005 0.000 0.295 58 V C -0.541 175.680 176.094 0.212 0.000 1.035 58 V CA -0.294 62.122 62.300 0.192 0.000 0.896 58 V CB 1.523 33.523 31.823 0.296 0.000 0.986 58 V HN 0.847 nan 8.190 nan 0.000 0.447 59 D N 1.176 121.693 120.400 0.195 0.000 2.752 59 D HA 0.407 5.049 4.640 0.005 0.000 0.313 59 D C -0.384 175.988 176.300 0.120 0.000 1.225 59 D CA 0.341 54.423 54.000 0.136 0.000 0.976 59 D CB 2.370 43.220 40.800 0.083 0.000 1.443 59 D HN 0.592 nan 8.370 nan 0.000 0.515 60 D N -0.903 119.506 120.400 0.015 0.000 2.371 60 D HA 0.444 5.086 4.640 0.005 0.000 0.242 60 D C 1.153 177.262 176.300 -0.319 0.000 1.218 60 D CA 0.459 54.383 54.000 -0.126 0.000 0.945 60 D CB 0.354 41.097 40.800 -0.094 0.000 1.137 60 D HN 0.398 nan 8.370 nan 0.000 0.464 61 A N -0.202 122.204 122.820 -0.691 0.000 1.883 61 A HA 0.200 4.523 4.320 0.005 0.000 0.217 61 A C 2.656 180.107 177.584 -0.221 0.000 1.186 61 A CA 3.131 54.799 52.037 -0.615 0.000 0.624 61 A CB -1.050 17.649 19.000 -0.501 0.000 0.822 61 A HN 1.437 nan 8.150 nan 0.000 0.444 62 A N -0.539 122.180 122.820 -0.169 0.000 1.851 62 A HA 0.115 4.438 4.320 0.005 0.000 0.216 62 A C 2.091 179.633 177.584 -0.071 0.000 1.195 62 A CA 1.751 53.731 52.037 -0.095 0.000 0.622 62 A CB -1.369 17.587 19.000 -0.074 0.000 0.831 62 A HN 1.026 nan 8.150 nan 0.000 0.444 63 G N -0.885 107.878 108.800 -0.061 0.000 3.530 63 G HA2 0.494 4.457 3.960 0.005 0.000 0.269 63 G HA3 0.494 4.457 3.960 0.005 0.000 0.269 63 G C -0.044 174.839 174.900 -0.028 0.000 1.314 63 G CA 0.674 45.753 45.100 -0.036 0.000 1.441 63 G HN 0.958 nan 8.290 nan 0.000 0.595 64 A N -0.854 121.939 122.820 -0.044 0.000 2.427 64 A HA 0.841 5.164 4.320 0.005 0.000 0.298 64 A C 0.039 177.563 177.584 -0.100 0.000 1.036 64 A CA -0.017 51.994 52.037 -0.043 0.000 0.701 64 A CB 0.893 19.908 19.000 0.026 0.000 1.250 64 A HN 0.817 nan 8.150 nan 0.000 0.412 68 L N 3.516 124.930 121.223 0.319 0.000 2.295 68 L HA 0.666 5.009 4.340 0.005 0.000 0.281 68 L C 0.024 176.926 176.870 0.054 0.000 1.018 68 L CA -0.367 54.599 54.840 0.211 0.000 0.841 68 L CB 0.763 42.874 42.059 0.086 0.000 1.218 68 L HN 0.599 nan 8.230 nan 0.000 0.424 69 R N 5.901 126.429 120.500 0.046 0.000 2.215 69 R HA 0.429 4.772 4.340 0.005 0.000 0.336 69 R C -0.816 175.484 176.300 -0.000 0.000 0.996 69 R CA -0.767 55.339 56.100 0.009 0.000 0.847 69 R CB 0.603 30.916 30.300 0.021 0.000 1.127 69 R HN 0.571 nan 8.270 nan 0.000 0.465 70 I N 5.221 125.781 120.570 -0.017 0.000 2.421 70 I HA -0.007 4.165 4.170 0.005 0.000 0.291 70 I C 0.582 176.692 176.117 -0.012 0.000 1.089 70 I CA 0.274 61.563 61.300 -0.018 0.000 1.354 70 I CB 0.996 38.980 38.000 -0.026 0.000 1.413 70 I HN 0.676 nan 8.210 nan 0.000 0.513 71 D N 3.279 123.675 120.400 -0.007 0.000 2.301 71 D HA 0.001 4.643 4.640 0.005 0.000 0.206 71 D C 0.794 177.088 176.300 -0.009 0.000 0.979 71 D CA 0.791 54.788 54.000 -0.005 0.000 0.874 71 D CB 0.807 41.608 40.800 0.000 0.000 0.968 71 D HN 0.499 nan 8.370 nan 0.000 0.510 72 S N -0.159 115.533 115.700 -0.013 0.000 2.535 72 S HA 0.458 4.931 4.470 0.005 0.000 0.272 72 S C -1.709 172.877 174.600 -0.023 0.000 1.149 72 S CA -0.646 57.544 58.200 -0.017 0.000 0.888 72 S CB 1.567 64.760 63.200 -0.012 0.000 1.110 72 S HN -0.197 nan 8.310 nan 0.000 0.463 73 V N 3.185 123.079 119.914 -0.035 0.000 2.577 73 V HA 0.781 4.904 4.120 0.005 0.000 0.303 73 V C -0.299 175.757 176.094 -0.064 0.000 1.042 73 V CA -0.585 61.687 62.300 -0.047 0.000 0.872 73 V CB 1.629 33.416 31.823 -0.060 0.000 0.998 73 V HN 0.886 nan 8.190 nan 0.000 0.423 74 S N 4.615 120.280 115.700 -0.058 0.000 2.532 74 S HA 0.632 5.104 4.470 0.005 0.000 0.299 74 S C -1.015 173.529 174.600 -0.094 0.000 1.105 74 S CA -0.580 57.580 58.200 -0.066 0.000 1.018 74 S CB 1.690 64.876 63.200 -0.023 0.000 1.021 74 S HN 0.746 nan 8.310 nan 0.000 0.483 75 Q N 3.335 123.027 119.800 -0.180 0.000 2.363 75 Q HA 0.368 4.711 4.340 0.005 0.000 0.265 75 Q C -1.282 174.681 176.000 -0.062 0.000 1.032 75 Q CA -0.658 54.950 55.803 -0.325 0.000 0.746 75 Q CB 1.480 29.641 28.738 -0.962 0.000 1.237 75 Q HN 0.622 nan 8.270 nan 0.000 0.475 76 N N 2.475 121.286 118.700 0.184 0.000 2.392 76 N HA 0.208 4.951 4.740 0.005 0.000 0.283 76 N C -1.552 174.130 175.510 0.288 0.000 1.003 76 N CA -0.478 52.681 53.050 0.183 0.000 0.892 76 N CB 1.188 39.743 38.487 0.114 0.000 1.193 76 N HN 0.316 nan 8.380 nan 0.000 0.487 77 K N 2.446 122.988 120.400 0.237 0.000 2.339 77 K HA 0.327 4.650 4.320 0.005 0.000 0.264 77 K C -1.093 175.608 176.600 0.169 0.000 0.986 77 K CA -0.468 55.941 56.287 0.203 0.000 0.866 77 K CB 0.794 33.401 32.500 0.179 0.000 1.103 77 K HN 0.533 nan 8.250 nan 0.000 0.441 78 E N 1.561 121.867 120.200 0.176 0.000 2.227 78 E HA 0.228 4.581 4.350 0.005 0.000 0.268 78 E C -1.244 175.513 176.600 0.261 0.000 0.907 78 E CA -0.599 55.912 56.400 0.184 0.000 0.786 78 E CB 1.988 31.760 29.700 0.120 0.000 1.191 78 E HN 0.388 nan 8.360 nan 0.000 0.411 79 T N 2.973 117.662 114.554 0.225 0.000 2.834 79 T HA 0.054 4.407 4.350 0.005 0.000 0.298 79 T C -0.504 174.276 174.700 0.133 0.000 0.966 79 T CA 0.348 62.527 62.100 0.132 0.000 1.141 79 T CB 0.122 69.035 68.868 0.076 0.000 0.905 79 T HN 0.402 nan 8.240 nan 0.000 0.535 80 Y N 3.411 123.644 120.300 -0.111 0.000 2.610 80 Y HA 0.314 4.867 4.550 0.004 0.000 0.234 80 Y C 1.284 177.124 175.900 -0.100 0.000 1.050 80 Y CA 0.190 58.240 58.100 -0.084 0.000 1.381 80 Y CB -0.172 38.239 38.460 -0.081 0.000 1.187 80 Y HN 0.470 nan 8.280 nan 0.000 0.495 81 T N 2.123 116.525 114.554 -0.253 0.000 2.761 81 T HA 0.336 4.689 4.350 0.005 0.000 0.296 81 T C 0.940 175.522 174.700 -0.197 0.000 0.934 81 T CA -0.143 61.768 62.100 -0.316 0.000 1.091 81 T CB 1.586 70.297 68.868 -0.260 0.000 0.896 81 T HN 0.145 nan 8.240 nan 0.000 0.515 82 V N 2.561 122.380 119.914 -0.159 0.000 2.423 82 V HA 0.373 4.495 4.120 0.005 0.000 0.233 82 V C 1.582 177.620 176.094 -0.093 0.000 1.067 82 V CA 1.836 64.069 62.300 -0.110 0.000 1.073 82 V CB -1.467 30.310 31.823 -0.077 0.000 0.715 82 V HN 1.396 nan 8.190 nan 0.000 0.485 87 V N 0.145 120.052 119.914 -0.013 0.000 2.538 87 V HA 0.698 4.820 4.120 0.005 0.000 0.265 87 V C 0.358 176.429 176.094 -0.037 0.000 0.977 87 V CA -0.007 62.288 62.300 -0.010 0.000 0.852 87 V CB 0.644 32.463 31.823 -0.006 0.000 1.058 87 V HN 1.544 nan 8.190 nan 0.000 0.462 88 I N 2.548 123.087 120.570 -0.053 0.000 2.826 88 I HA 0.473 4.646 4.170 0.005 0.000 0.295 88 I C 0.985 177.005 176.117 -0.161 0.000 1.213 88 I CA 1.009 62.215 61.300 -0.157 0.000 1.436 88 I CB -0.630 37.219 38.000 -0.251 0.000 1.348 88 I HN 1.135 nan 8.210 nan 0.000 0.570 89 N N 3.703 122.288 118.700 -0.192 0.000 2.545 89 N HA 0.211 4.953 4.740 0.005 0.000 0.190 89 N C 0.731 176.132 175.510 -0.181 0.000 1.043 89 N CA 0.824 53.799 53.050 -0.125 0.000 0.879 89 N CB 0.134 38.567 38.487 -0.090 0.000 1.210 89 N HN 0.903 nan 8.380 nan 0.000 0.437 90 E N -1.506 118.532 120.200 -0.269 0.000 2.367 90 E HA 0.559 4.912 4.350 0.005 0.000 0.273 90 E C -1.793 174.614 176.600 -0.323 0.000 0.903 90 E CA -0.702 55.568 56.400 -0.215 0.000 0.764 90 E CB 2.268 31.980 29.700 0.020 0.000 1.252 90 E HN 0.468 nan 8.360 nan 0.000 0.446 91 Y N 0.462 120.762 120.300 0.000 0.000 2.485 91 Y HA 0.448 5.000 4.550 0.004 0.000 0.345 91 Y C -0.560 175.273 175.900 -0.111 0.000 0.998 91 Y CA -1.154 56.941 58.100 -0.009 0.000 1.059 91 Y CB 1.383 39.811 38.460 -0.053 0.000 1.234 91 Y HN 0.329 nan 8.280 nan 0.000 0.461 92 L N 4.006 125.248 121.223 0.030 0.000 2.296 92 L HA 0.598 4.941 4.340 0.005 0.000 0.286 92 L C -1.517 175.301 176.870 -0.087 0.000 1.023 92 L CA -0.505 54.229 54.840 -0.176 0.000 0.812 92 L CB 0.598 42.482 42.059 -0.292 0.000 1.223 92 L HN 0.542 nan 8.230 nan 0.000 0.421 93 L N 6.374 127.491 121.223 -0.177 0.000 2.322 93 L HA 0.556 4.898 4.340 0.005 0.000 0.281 93 L C -0.953 175.863 176.870 -0.091 0.000 1.014 93 L CA -0.616 54.099 54.840 -0.208 0.000 0.815 93 L CB 1.710 43.365 42.059 -0.674 0.000 1.247 93 L HN 0.525 nan 8.230 nan 0.000 0.421 94 I N 4.379 125.024 120.570 0.124 0.000 2.447 94 I HA 0.338 4.511 4.170 0.005 0.000 0.287 94 I C -0.641 175.649 176.117 0.289 0.000 1.023 94 I CA -0.148 61.237 61.300 0.142 0.000 1.083 94 I CB 1.970 40.020 38.000 0.083 0.000 1.245 94 I HN 0.389 nan 8.210 nan 0.000 0.434 95 L N 6.329 127.707 121.223 0.258 0.000 2.287 95 L HA 0.636 4.979 4.340 0.005 0.000 0.287 95 L C -0.904 176.026 176.870 0.100 0.000 1.022 95 L CA 0.117 55.099 54.840 0.236 0.000 0.814 95 L CB 1.338 43.569 42.059 0.288 0.000 1.217 95 L HN 0.605 nan 8.230 nan 0.000 0.420 96 T N 4.422 119.009 114.554 0.054 0.000 2.824 96 T HA 0.601 4.953 4.350 0.005 0.000 0.282 96 T C -0.520 174.185 174.700 0.007 0.000 0.993 96 T CA -0.357 61.759 62.100 0.027 0.000 0.967 96 T CB 2.154 71.036 68.868 0.023 0.000 0.960 96 T HN 0.350 nan 8.240 nan 0.000 0.441 97 V N 3.161 123.077 119.914 0.004 0.000 2.656 97 V HA 0.518 4.640 4.120 0.005 0.000 0.307 97 V C -0.467 175.624 176.094 -0.005 0.000 1.051 97 V CA -0.899 61.397 62.300 -0.007 0.000 0.893 97 V CB 2.135 33.951 31.823 -0.011 0.000 0.999 97 V HN 0.855 nan 8.190 nan 0.000 0.426 98 E N 2.384 122.580 120.200 -0.007 0.000 2.199 98 E HA 0.808 5.160 4.350 0.005 0.000 0.265 98 E C -0.628 175.970 176.600 -0.004 0.000 0.882 98 E CA -0.423 55.976 56.400 -0.002 0.000 0.759 98 E CB 2.289 31.989 29.700 0.000 0.000 1.148 98 E HN 0.919 nan 8.360 nan 0.000 0.412 99 A N 2.796 125.617 122.820 0.000 0.000 2.556 99 A HA 0.647 4.970 4.320 0.005 0.000 0.294 99 A C -1.470 176.125 177.584 0.019 0.000 1.091 99 A CA -0.695 51.344 52.037 0.004 0.000 0.704 99 A CB 1.990 20.984 19.000 -0.009 0.000 1.300 99 A HN 0.448 nan 8.150 nan 0.000 0.406 100 Q N 0.501 120.319 119.800 0.029 0.000 2.337 100 Q HA 0.618 4.961 4.340 0.005 0.000 0.270 100 Q C -1.660 174.383 176.000 0.072 0.000 1.043 100 Q CA -0.396 55.433 55.803 0.042 0.000 0.794 100 Q CB 1.972 30.729 28.738 0.030 0.000 1.281 100 Q HN 0.635 nan 8.270 nan 0.000 0.446 101 V N 5.252 125.221 119.914 0.093 0.000 2.509 101 V HA 0.525 4.648 4.120 0.005 0.000 0.284 101 V C -0.319 175.809 176.094 0.057 0.000 1.047 101 V CA -0.464 61.925 62.300 0.149 0.000 0.952 101 V CB 1.148 33.094 31.823 0.205 0.000 0.988 101 V HN 0.757 nan 8.190 nan 0.000 0.469 102 L N 4.576 125.811 121.223 0.020 0.000 2.401 102 L HA 0.601 4.943 4.340 0.005 0.000 0.266 102 L C -0.382 176.405 176.870 -0.137 0.000 0.991 102 L CA -0.536 54.278 54.840 -0.042 0.000 0.818 102 L CB 2.124 44.177 42.059 -0.010 0.000 1.321 102 L HN 0.509 nan 8.230 nan 0.000 0.413 103 K N 2.533 122.846 120.400 -0.145 0.000 2.449 103 K HA 0.621 4.944 4.320 0.005 0.000 0.257 103 K C 0.043 176.566 176.600 -0.129 0.000 0.989 103 K CA -0.273 55.895 56.287 -0.199 0.000 0.916 103 K CB 1.167 33.534 32.500 -0.220 0.000 1.136 103 K HN 0.668 nan 8.250 nan 0.000 0.439 104 R N 2.538 122.965 120.500 -0.122 0.000 3.205 104 R HA -0.197 4.146 4.340 0.005 0.000 0.249 104 R C 0.845 177.111 176.300 -0.056 0.000 0.937 104 R CA 1.854 57.905 56.100 -0.082 0.000 0.641 104 R CB -3.120 27.133 30.300 -0.078 0.000 1.114 104 R HN 1.552 nan 8.270 nan 0.000 0.451 105 G N -1.918 106.856 108.800 -0.044 0.000 2.267 105 G HA2 -0.250 3.713 3.960 0.005 0.000 0.257 105 G HA3 -0.250 3.713 3.960 0.005 0.000 0.257 105 G C 0.235 175.120 174.900 -0.025 0.000 0.998 105 G CA 0.801 45.885 45.100 -0.026 0.000 0.620 105 G HN 1.347 nan 8.290 nan 0.000 0.529 106 E N 1.614 121.792 120.200 -0.037 0.000 2.175 106 E HA 0.584 4.937 4.350 0.005 0.000 0.278 106 E C -2.375 174.206 176.600 -0.032 0.000 0.969 106 E CA -2.090 54.291 56.400 -0.031 0.000 0.796 106 E CB 1.465 31.145 29.700 -0.033 0.000 1.104 106 E HN 0.152 nan 8.360 nan 0.000 0.395 107 P HA 0.011 nan 4.420 nan 0.000 0.268 107 P C -1.214 176.079 177.300 -0.011 0.000 1.204 107 P CA -0.159 62.937 63.100 -0.008 0.000 0.768 107 P CB 0.655 32.356 31.700 0.002 0.000 0.842 108 V N 2.690 122.600 119.914 -0.007 0.000 2.638 108 V HA 0.871 4.993 4.120 0.005 0.000 0.306 108 V C -0.134 175.976 176.094 0.027 0.000 1.052 108 V CA 0.429 62.728 62.300 -0.002 0.000 0.885 108 V CB 0.891 32.694 31.823 -0.033 0.000 0.999 108 V HN 0.934 nan 8.190 nan 0.000 0.424 109 G N 5.109 113.930 108.800 0.034 0.000 2.829 109 G HA2 -0.102 3.861 3.960 0.005 0.000 0.628 109 G HA3 -0.102 3.861 3.960 0.005 0.000 0.628 109 G C -0.554 174.368 174.900 0.038 0.000 1.412 109 G CA -0.225 44.903 45.100 0.046 0.000 0.864 109 G HN 1.053 nan 8.290 nan 0.000 0.544 110 K N 0.429 120.852 120.400 0.039 0.000 2.102 110 K HA 0.514 4.836 4.320 0.005 0.000 0.244 110 K C -1.866 174.754 176.600 0.033 0.000 1.021 110 K CA -1.119 55.186 56.287 0.031 0.000 0.913 110 K CB 0.187 32.704 32.500 0.029 0.000 1.062 110 K HN 0.379 nan 8.250 nan 0.000 0.485 114 V N 2.515 122.431 119.914 0.005 0.000 2.808 114 V HA 0.888 5.011 4.120 0.005 0.000 0.308 114 V C -0.778 175.322 176.094 0.010 0.000 1.099 114 V CA -0.754 61.548 62.300 0.004 0.000 0.920 114 V CB 2.292 34.112 31.823 -0.005 0.000 1.014 114 V HN 1.138 nan 8.190 nan 0.000 0.425 115 S N 3.125 118.832 115.700 0.012 0.000 2.540 115 S HA 0.893 5.365 4.470 0.005 0.000 0.275 115 S C -1.269 173.341 174.600 0.016 0.000 1.123 115 S CA -0.732 57.480 58.200 0.020 0.000 0.907 115 S CB 1.968 65.180 63.200 0.020 0.000 1.081 115 S HN 0.501 nan 8.310 nan 0.000 0.476 116 V N 2.462 122.393 119.914 0.028 0.000 2.680 116 V HA 0.677 4.800 4.120 0.005 0.000 0.309 116 V C -0.246 175.849 176.094 0.002 0.000 1.052 116 V CA -0.804 61.504 62.300 0.012 0.000 0.908 116 V CB 1.798 33.634 31.823 0.022 0.000 1.001 116 V HN 0.961 nan 8.190 nan 0.000 0.431 117 R N 3.708 124.186 120.500 -0.037 0.000 2.628 117 R HA 0.785 5.128 4.340 0.005 0.000 0.288 117 R C -1.131 175.098 176.300 -0.118 0.000 0.980 117 R CA -0.970 55.084 56.100 -0.076 0.000 0.891 117 R CB 2.597 32.852 30.300 -0.076 0.000 1.188 117 R HN 0.547 nan 8.270 nan 0.000 0.450 118 R N 1.389 121.785 120.500 -0.175 0.000 2.668 118 R HA 0.372 4.715 4.340 0.005 0.000 0.272 118 R C -1.091 175.070 176.300 -0.232 0.000 1.019 118 R CA -0.971 55.012 56.100 -0.195 0.000 0.894 118 R CB 2.318 32.487 30.300 -0.218 0.000 1.228 118 R HN 0.280 nan 8.270 nan 0.000 0.460 119 V N 3.116 122.909 119.914 -0.201 0.000 2.509 119 V HA 0.327 4.449 4.120 0.005 0.000 0.284 119 V C -0.274 175.717 176.094 -0.170 0.000 1.047 119 V CA -0.686 61.500 62.300 -0.190 0.000 0.952 119 V CB 1.492 33.236 31.823 -0.131 0.000 0.988 119 V HN 0.487 nan 8.190 nan 0.000 0.469 120 L N 5.629 126.755 121.223 -0.161 0.000 2.325 120 L HA 0.890 5.233 4.340 0.005 0.000 0.281 120 L C -0.145 176.573 176.870 -0.253 0.000 1.004 120 L CA -0.191 54.510 54.840 -0.230 0.000 0.823 120 L CB 1.164 43.051 42.059 -0.286 0.000 1.236 120 L HN 0.705 nan 8.230 nan 0.000 0.415 121 A N 4.454 127.099 122.820 -0.293 0.000 2.381 121 A HA 0.690 5.012 4.320 0.005 0.000 0.299 121 A C -1.665 175.786 177.584 -0.222 0.000 1.049 121 A CA -0.440 51.447 52.037 -0.250 0.000 0.715 121 A CB 0.542 19.484 19.000 -0.096 0.000 1.222 121 A HN 0.600 nan 8.150 nan 0.000 0.428 122 Y N 0.936 121.273 120.300 0.061 0.000 2.335 122 Y HA 0.692 5.244 4.550 0.004 0.000 0.323 122 Y C 0.770 176.687 175.900 0.029 0.000 1.224 122 Y CA -0.018 58.106 58.100 0.041 0.000 1.241 122 Y CB 1.422 39.914 38.460 0.053 0.000 1.235 122 Y HN 0.909 nan 8.280 nan 0.000 0.492 123 A N 0.972 123.907 122.820 0.192 0.000 2.527 123 A HA 0.645 4.968 4.320 0.005 0.000 0.293 123 A C -1.213 176.421 177.584 0.083 0.000 1.117 123 A CA -0.892 51.208 52.037 0.106 0.000 0.723 123 A CB 1.219 20.259 19.000 0.067 0.000 1.313 123 A HN 0.647 nan 8.150 nan 0.000 0.411 129 G N 1.445 110.242 108.800 -0.005 0.000 2.929 129 G HA2 0.095 4.058 3.960 0.005 0.000 0.335 129 G HA3 0.095 4.058 3.960 0.005 0.000 0.335 129 G C 0.427 175.313 174.900 -0.022 0.000 1.054 129 G CA 0.814 45.905 45.100 -0.014 0.000 1.067 129 G HN 2.171 nan 8.290 nan 0.000 0.472 130 K N 1.083 121.408 120.400 -0.126 0.000 2.057 130 K HA -0.151 4.172 4.320 0.005 0.000 0.207 130 K C 1.916 178.478 176.600 -0.064 0.000 1.049 130 K CA 2.148 58.262 56.287 -0.289 0.000 0.931 130 K CB -0.351 31.787 32.500 -0.604 0.000 0.714 130 K HN 0.635 nan 8.250 nan 0.000 0.440 131 Q N 0.338 120.115 119.800 -0.038 0.000 2.096 131 Q HA -0.061 4.282 4.340 0.005 0.000 0.197 131 Q C 2.493 178.531 176.000 0.062 0.000 0.964 131 Q CA 1.766 57.585 55.803 0.027 0.000 0.838 131 Q CB -0.526 28.217 28.738 0.008 0.000 0.906 131 Q HN 0.737 nan 8.270 nan 0.000 0.444 132 E N 2.322 122.548 120.200 0.043 0.000 2.204 132 E HA -0.228 4.125 4.350 0.005 0.000 0.195 132 E C 1.651 178.291 176.600 0.067 0.000 0.990 132 E CA 1.479 57.909 56.400 0.051 0.000 0.821 132 E CB -0.466 29.254 29.700 0.033 0.000 0.750 132 E HN 0.644 nan 8.360 nan 0.000 0.477 133 E N -0.198 120.054 120.200 0.086 0.000 2.051 133 E HA -0.174 4.179 4.350 0.005 0.000 0.189 133 E C 2.261 178.904 176.600 0.072 0.000 0.979 133 E CA 1.012 57.469 56.400 0.095 0.000 0.803 133 E CB -0.111 29.688 29.700 0.166 0.000 0.761 133 E HN 0.590 nan 8.360 nan 0.000 0.451 134 E N 0.047 120.314 120.200 0.113 0.000 2.085 134 E HA -0.229 4.123 4.350 0.005 0.000 0.194 134 E C 1.936 178.578 176.600 0.070 0.000 0.994 134 E CA 1.057 57.473 56.400 0.026 0.000 0.801 134 E CB -0.159 29.605 29.700 0.107 0.000 0.743 134 E HN 0.387 nan 8.360 nan 0.000 0.453 135 A N 1.067 123.987 122.820 0.167 0.000 1.933 135 A HA -0.096 4.227 4.320 0.005 0.000 0.218 135 A C 2.338 180.015 177.584 0.154 0.000 1.175 135 A CA 1.728 53.897 52.037 0.219 0.000 0.628 135 A CB -0.574 18.513 19.000 0.144 0.000 0.814 135 A HN 0.393 nan 8.150 nan 0.000 0.444 136 A N -0.553 122.315 122.820 0.080 0.000 1.930 136 A HA 0.034 4.357 4.320 0.005 0.000 0.217 136 A C 2.176 179.771 177.584 0.020 0.000 1.175 136 A CA 1.289 53.355 52.037 0.049 0.000 0.627 136 A CB -0.490 18.527 19.000 0.028 0.000 0.815 136 A HN 0.472 nan 8.150 nan 0.000 0.443 137 L N -2.055 119.142 121.223 -0.044 0.000 2.017 137 L HA -0.210 4.133 4.340 0.005 0.000 0.208 137 L C 2.576 179.391 176.870 -0.092 0.000 1.073 137 L CA 1.539 56.295 54.840 -0.141 0.000 0.745 137 L CB -0.377 41.499 42.059 -0.305 0.000 0.894 137 L HN 0.682 nan 8.230 nan 0.000 0.432 138 W N -0.710 120.582 121.300 -0.014 0.000 2.350 138 W HA -0.235 4.427 4.660 0.003 0.000 0.289 138 W C 2.582 179.092 176.519 -0.016 0.000 1.215 138 W CA 0.688 58.023 57.345 -0.016 0.000 1.236 138 W CB -0.235 29.217 29.460 -0.012 0.000 1.130 138 W HN 0.209 nan 8.180 nan 0.000 0.541 139 A N 0.112 123.059 122.820 0.212 0.000 1.873 139 A HA -0.158 4.165 4.320 0.005 0.000 0.215 139 A C 1.289 178.911 177.584 0.063 0.000 1.186 139 A CA 1.156 53.263 52.037 0.116 0.000 0.616 139 A CB -0.899 18.151 19.000 0.083 0.000 0.823 139 A HN 0.341 nan 8.150 nan 0.000 0.442 143 Q N 1.438 121.232 119.800 -0.009 0.000 2.123 143 Q HA -0.133 4.210 4.340 0.005 0.000 0.199 143 Q C 1.307 177.282 176.000 -0.043 0.000 0.966 143 Q CA 1.708 57.484 55.803 -0.046 0.000 0.845 143 Q CB 0.158 28.861 28.738 -0.058 0.000 0.907 143 Q HN 0.232 nan 8.270 nan 0.000 0.439 144 D N -0.421 119.964 120.400 -0.025 0.000 2.097 144 D HA -0.164 4.479 4.640 0.005 0.000 0.195 144 D C 1.675 177.959 176.300 -0.027 0.000 0.989 144 D CA 1.328 55.312 54.000 -0.026 0.000 0.827 144 D CB 0.162 40.952 40.800 -0.017 0.000 0.966 144 D HN 0.363 nan 8.370 nan 0.000 0.456 145 A N 1.140 123.951 122.820 -0.014 0.000 1.902 145 A HA -0.076 4.247 4.320 0.005 0.000 0.217 145 A C 2.377 179.937 177.584 -0.041 0.000 1.181 145 A CA 2.248 54.275 52.037 -0.017 0.000 0.623 145 A CB -0.733 18.268 19.000 0.001 0.000 0.818 145 A HN 0.320 nan 8.150 nan 0.000 0.443 146 A N -0.197 122.594 122.820 -0.048 0.000 1.883 146 A HA -0.210 4.113 4.320 0.005 0.000 0.217 146 A C 1.917 179.447 177.584 -0.090 0.000 1.186 146 A CA 1.786 53.779 52.037 -0.072 0.000 0.624 146 A CB -0.629 18.326 19.000 -0.075 0.000 0.822 146 A HN 0.628 nan 8.150 nan 0.000 0.444 147 E N -0.579 119.572 120.200 -0.081 0.000 2.118 147 E HA -0.241 4.112 4.350 0.005 0.000 0.195 147 E C 2.286 178.830 176.600 -0.092 0.000 0.992 147 E CA 1.475 57.822 56.400 -0.088 0.000 0.804 147 E CB -0.161 29.497 29.700 -0.071 0.000 0.741 147 E HN 0.739 nan 8.360 nan 0.000 0.458 148 Q N -0.010 119.748 119.800 -0.070 0.000 2.172 148 Q HA -0.082 4.261 4.340 0.005 0.000 0.200 148 Q C 2.166 178.119 176.000 -0.078 0.000 0.964 148 Q CA 0.743 56.509 55.803 -0.061 0.000 0.855 148 Q CB 0.103 28.821 28.738 -0.033 0.000 0.918 148 Q HN 0.338 nan 8.270 nan 0.000 0.444 149 I N -0.335 120.181 120.570 -0.090 0.000 2.193 149 I HA -0.235 3.938 4.170 0.005 0.000 0.240 149 I C 2.097 178.115 176.117 -0.165 0.000 1.084 149 I CA 0.790 62.025 61.300 -0.109 0.000 1.365 149 I CB -0.125 37.809 38.000 -0.111 0.000 1.064 149 I HN 0.014 nan 8.210 nan 0.000 0.410 150 V N 0.706 120.503 119.914 -0.195 0.000 2.490 150 V HA -0.264 3.858 4.120 0.005 0.000 0.250 150 V C 2.590 178.528 176.094 -0.261 0.000 1.061 150 V CA 1.656 63.806 62.300 -0.251 0.000 1.064 150 V CB -0.805 30.883 31.823 -0.226 0.000 0.670 150 V HN 0.369 nan 8.190 nan 0.000 0.461 151 R N 0.007 120.362 120.500 -0.242 0.000 2.073 151 R HA -0.109 4.234 4.340 0.005 0.000 0.234 151 R C 2.547 178.601 176.300 -0.412 0.000 1.134 151 R CA 1.499 57.390 56.100 -0.349 0.000 0.952 151 R CB -0.175 29.991 30.300 -0.222 0.000 0.850 151 R HN 0.452 nan 8.270 nan 0.000 0.433 152 R N 0.173 120.564 120.500 -0.182 0.000 2.189 152 R HA -0.049 4.294 4.340 0.005 0.000 0.223 152 R C 2.284 178.564 176.300 -0.034 0.000 1.092 152 R CA 0.771 56.842 56.100 -0.048 0.000 0.989 152 R CB -0.121 30.183 30.300 0.006 0.000 0.876 152 R HN 0.260 nan 8.270 nan 0.000 0.457 153 L N -0.335 120.822 121.223 -0.109 0.000 2.109 153 L HA -0.099 4.243 4.340 0.005 0.000 0.207 153 L C 2.020 178.883 176.870 -0.011 0.000 1.086 153 L CA 1.139 55.965 54.840 -0.023 0.000 0.760 153 L CB -0.373 41.568 42.059 -0.196 0.000 0.910 153 L HN 0.129 nan 8.230 nan 0.000 0.437 154 T N -0.558 113.865 114.554 -0.217 0.000 2.977 154 T HA -0.105 4.248 4.350 0.005 0.000 0.271 154 T C 1.165 175.802 174.700 -0.105 0.000 1.105 154 T CA 1.226 63.155 62.100 -0.285 0.000 1.116 154 T CB -0.182 68.357 68.868 -0.548 0.000 0.878 154 T HN 0.260 nan 8.240 nan 0.000 0.509 155 F N -0.668 119.286 119.950 0.006 0.000 2.706 155 F HA 0.380 4.909 4.527 0.004 0.000 0.313 155 F C 1.665 177.492 175.800 0.045 0.000 1.096 155 F CA -0.502 57.505 58.000 0.012 0.000 1.219 155 F CB 0.288 39.293 39.000 0.008 0.000 1.051 155 F HN 0.014 nan 8.300 nan 0.000 0.568 156 L N 1.169 122.543 121.223 0.252 0.000 2.056 156 L HA -0.228 4.115 4.340 0.005 0.000 0.207 156 L C 2.855 179.861 176.870 0.228 0.000 1.078 156 L CA 1.927 56.913 54.840 0.243 0.000 0.749 156 L CB -0.614 41.631 42.059 0.309 0.000 0.901 156 L HN 0.237 nan 8.230 nan 0.000 0.433 157 K N -0.050 120.485 120.400 0.226 0.000 1.991 157 K HA -0.184 4.139 4.320 0.005 0.000 0.212 157 K C 2.109 178.781 176.600 0.119 0.000 1.049 157 K CA 1.730 58.131 56.287 0.189 0.000 0.932 157 K CB -1.408 31.141 32.500 0.082 0.000 0.717 157 K HN 0.498 nan 8.250 nan 0.000 0.441 158 A N 1.016 123.893 122.820 0.094 0.000 1.892 158 A HA -0.099 4.224 4.320 0.005 0.000 0.218 158 A C 1.669 179.284 177.584 0.051 0.000 1.188 158 A CA 1.607 53.678 52.037 0.056 0.000 0.631 158 A CB -0.379 18.640 19.000 0.033 0.000 0.822 158 A HN 0.755 nan 8.150 nan 0.000 0.447 159 E N 0.000 120.244 120.200 0.074 0.000 2.725 159 E HA 0.000 4.353 4.350 0.005 0.000 0.291 159 E CA 0.000 56.437 56.400 0.061 0.000 0.976 159 E CB 0.000 29.751 29.700 0.085 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440