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 2xfz_1_Y DATA FIRST_RESID 0 DATA SEQUENCE KGFKDYGHDY HPAPKTENIK GLGDLKPGIP KTPKQNGGGK RKRWTGDKGR DATA SEQUENCE KIYEWDSQAG ELEGYRASDG QHLGSFDPKT GNQLKGPDPK RNIKKYL 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.614 176.600 0.023 0.000 0.988 0 K CA 0.000 56.299 56.287 0.020 0.000 0.838 0 K CB 0.000 32.518 32.500 0.030 0.000 1.064 1 G N 1.165 110.001 108.800 0.061 0.000 2.971 1 G HA2 0.557 4.517 3.960 -0.000 0.000 0.235 1 G HA3 0.557 4.517 3.960 -0.000 0.000 0.235 1 G C -0.318 174.738 174.900 0.260 0.000 1.351 1 G CA -0.821 44.327 45.100 0.079 0.000 1.039 1 G HN 0.319 nan 8.290 nan 0.000 0.563 2 F N -0.879 119.137 119.950 0.111 0.000 2.472 2 F HA 0.577 5.104 4.527 -0.000 0.000 0.312 2 F C -0.177 175.753 175.800 0.216 0.000 1.256 2 F CA -0.736 57.420 58.000 0.259 0.000 1.275 2 F CB 0.622 39.833 39.000 0.352 0.000 1.228 2 F HN 0.227 nan 8.300 nan 0.000 0.567 3 K N 1.381 121.959 120.400 0.296 0.000 2.814 3 K HA 0.322 4.642 4.320 -0.000 0.000 0.205 3 K C -2.049 174.505 176.600 -0.077 0.000 1.093 3 K CA -0.693 55.580 56.287 -0.023 0.000 1.035 3 K CB 1.123 33.723 32.500 0.167 0.000 1.220 3 K HN 0.411 nan 8.250 nan 0.000 0.576 4 D N 0.366 120.429 120.400 -0.563 0.000 2.384 4 D HA 0.388 5.028 4.640 -0.000 0.000 0.250 4 D C 0.184 176.244 176.300 -0.400 0.000 1.029 4 D CA -0.442 53.315 54.000 -0.406 0.000 0.990 4 D CB 0.994 41.456 40.800 -0.563 0.000 1.175 4 D HN 0.359 nan 8.370 nan 0.000 0.532 5 Y N -0.963 118.858 120.300 -0.798 0.000 3.274 5 Y HA 0.284 4.834 4.550 -0.000 0.000 0.174 5 Y C 1.949 177.588 175.900 -0.434 0.000 0.880 5 Y CA -0.377 57.414 58.100 -0.516 0.000 1.793 5 Y CB 0.320 38.569 38.460 -0.351 0.000 1.409 5 Y HN 0.465 nan 8.280 nan 0.000 0.368 6 G N -0.230 108.403 108.800 -0.279 0.000 3.192 6 G HA2 0.100 4.060 3.960 -0.000 0.000 0.239 6 G HA3 0.100 4.060 3.960 -0.000 0.000 0.239 6 G C -0.263 174.600 174.900 -0.061 0.000 1.084 6 G CA -0.099 44.941 45.100 -0.102 0.000 0.784 6 G HN 0.305 nan 8.290 nan 0.000 0.540 7 H N 0.920 119.990 119.070 0.002 0.000 2.473 7 H HA 0.293 4.849 4.556 -0.000 0.000 0.327 7 H C -0.499 174.829 175.328 0.000 0.000 1.105 7 H CA -0.604 55.432 56.048 -0.020 0.000 1.280 7 H CB 1.561 31.221 29.762 -0.169 0.000 1.450 7 H HN 0.190 nan 8.280 nan 0.000 0.492 8 D N 1.956 122.486 120.400 0.216 0.000 2.328 8 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 8 D C 0.043 176.504 176.300 0.269 0.000 1.072 8 D CA -0.027 54.083 54.000 0.184 0.000 0.850 8 D CB -0.085 40.818 40.800 0.171 0.000 0.922 8 D HN 0.630 nan 8.370 nan 0.000 0.516 9 Y N -1.575 118.769 120.300 0.072 0.000 2.504 9 Y HA 0.460 5.010 4.550 -0.000 0.000 0.344 9 Y C -0.628 175.346 175.900 0.124 0.000 1.023 9 Y CA -1.422 56.735 58.100 0.095 0.000 1.020 9 Y CB 0.799 39.343 38.460 0.140 0.000 1.282 9 Y HN -0.216 nan 8.280 nan 0.000 0.454 10 H N 4.269 123.535 119.070 0.325 0.000 2.722 10 H HA 0.248 4.804 4.556 -0.000 0.000 0.328 10 H C -2.399 173.141 175.328 0.352 0.000 1.067 10 H CA -1.370 54.883 56.048 0.342 0.000 1.447 10 H CB 1.634 31.709 29.762 0.521 0.000 1.469 10 H HN 0.529 nan 8.280 nan 0.000 0.544 11 P HA 0.195 nan 4.420 nan 0.000 0.279 11 P C -0.690 176.367 177.300 -0.405 0.000 1.252 11 P CA -0.664 62.381 63.100 -0.092 0.000 0.811 11 P CB 1.129 32.700 31.700 -0.214 0.000 1.035 12 A N 3.463 125.937 122.820 -0.577 0.000 2.440 12 A HA 0.448 4.768 4.320 -0.000 0.000 0.251 12 A C -1.988 175.224 177.584 -0.620 0.000 1.089 12 A CA -1.119 50.323 52.037 -0.992 0.000 0.779 12 A CB -0.969 17.794 19.000 -0.395 0.000 1.022 12 A HN 0.413 nan 8.150 nan 0.000 0.492 13 P HA 0.270 nan 4.420 nan 0.000 0.297 13 P C -0.939 176.171 177.300 -0.316 0.000 1.342 13 P CA -0.468 62.400 63.100 -0.387 0.000 0.801 13 P CB 0.973 32.455 31.700 -0.363 0.000 0.920 14 K N 3.573 123.879 120.400 -0.157 0.000 2.292 14 K HA 0.228 4.548 4.320 -0.000 0.000 0.290 14 K C 0.428 176.960 176.600 -0.113 0.000 1.083 14 K CA 0.245 56.516 56.287 -0.028 0.000 0.918 14 K CB 0.036 32.581 32.500 0.075 0.000 1.089 14 K HN 0.598 nan 8.250 nan 0.000 0.473 15 T N 1.529 115.892 114.554 -0.318 0.000 14.064 15 T HA -0.305 4.045 4.350 -0.000 0.000 0.419 15 T C 1.158 175.724 174.700 -0.222 0.000 1.441 15 T CA 1.419 63.323 62.100 -0.327 0.000 2.335 15 T CB -0.676 68.147 68.868 -0.075 0.000 2.764 15 T HN 0.764 nan 8.240 nan 0.000 0.314 16 E N 2.255 122.380 120.200 -0.125 0.000 2.418 16 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 16 E C 1.776 178.318 176.600 -0.096 0.000 1.026 16 E CA 0.827 57.172 56.400 -0.092 0.000 0.862 16 E CB -0.422 29.251 29.700 -0.045 0.000 0.799 16 E HN 0.483 nan 8.360 nan 0.000 0.518 17 N N 1.377 120.011 118.700 -0.110 0.000 2.149 17 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 17 N C 0.786 176.219 175.510 -0.127 0.000 1.019 17 N CA 0.743 53.730 53.050 -0.105 0.000 0.857 17 N CB -0.192 38.234 38.487 -0.101 0.000 0.997 17 N HN 0.234 nan 8.380 nan 0.000 0.426 18 I N 1.529 121.981 120.570 -0.196 0.000 2.453 18 I HA -0.006 4.164 4.170 -0.000 0.000 0.300 18 I C 0.220 176.233 176.117 -0.172 0.000 1.159 18 I CA 0.289 61.459 61.300 -0.217 0.000 1.379 18 I CB -0.005 37.770 38.000 -0.374 0.000 1.460 18 I HN -0.024 nan 8.210 nan 0.000 0.601 19 K N 4.230 124.561 120.400 -0.116 0.000 2.577 19 K HA 0.177 4.497 4.320 -0.000 0.000 0.210 19 K C 1.696 178.250 176.600 -0.076 0.000 1.048 19 K CA -0.086 56.150 56.287 -0.086 0.000 1.188 19 K CB 0.573 33.038 32.500 -0.058 0.000 0.910 19 K HN 0.756 nan 8.250 nan 0.000 0.483 20 G N 0.968 109.703 108.800 -0.109 0.000 2.422 20 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 20 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 20 G C 0.362 175.221 174.900 -0.069 0.000 1.146 20 G CA 0.730 45.775 45.100 -0.092 0.000 0.769 20 G HN 0.217 nan 8.290 nan 0.000 0.547 21 L N -1.378 119.788 121.223 -0.096 0.000 2.397 21 L HA 0.785 5.125 4.340 -0.000 0.000 0.251 21 L C 0.343 177.202 176.870 -0.018 0.000 1.064 21 L CA -0.815 54.003 54.840 -0.037 0.000 0.859 21 L CB 1.102 43.133 42.059 -0.047 0.000 1.468 21 L HN 0.094 nan 8.230 nan 0.000 0.411 22 G N 0.126 108.941 108.800 0.024 0.000 2.572 22 G HA2 0.433 4.393 3.960 -0.000 0.000 0.261 22 G HA3 0.433 4.393 3.960 -0.000 0.000 0.261 22 G C -0.673 174.253 174.900 0.043 0.000 1.197 22 G CA 0.258 45.375 45.100 0.028 0.000 0.870 22 G HN 0.892 nan 8.290 nan 0.000 0.548 23 D N -1.670 118.752 120.400 0.036 0.000 2.751 23 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 23 D C 0.388 176.730 176.300 0.071 0.000 1.149 23 D CA 0.218 54.248 54.000 0.051 0.000 0.682 23 D CB -0.920 39.917 40.800 0.062 0.000 1.068 23 D HN 0.151 nan 8.370 nan 0.000 0.429 24 L N 0.394 121.646 121.223 0.048 0.000 2.499 24 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 24 L C 0.750 177.716 176.870 0.161 0.000 1.195 24 L CA 1.109 56.002 54.840 0.088 0.000 0.882 24 L CB 0.299 42.340 42.059 -0.031 0.000 1.133 24 L HN 0.078 nan 8.230 nan 0.000 0.483 25 K N 5.708 126.263 120.400 0.257 0.000 2.463 25 K HA 0.492 4.812 4.320 -0.000 0.000 0.255 25 K C -2.565 174.215 176.600 0.300 0.000 0.942 25 K CA -1.773 54.657 56.287 0.238 0.000 0.814 25 K CB 2.048 34.632 32.500 0.140 0.000 1.122 25 K HN 0.282 nan 8.250 nan 0.000 0.425 26 P HA 0.219 nan 4.420 nan 0.000 0.282 26 P C -0.083 177.130 177.300 -0.145 0.000 1.286 26 P CA -0.169 62.951 63.100 0.034 0.000 0.777 26 P CB 0.710 32.470 31.700 0.100 0.000 1.184 27 G N -1.425 107.187 108.800 -0.313 0.000 2.494 27 G HA2 0.406 4.366 3.960 -0.000 0.000 0.308 27 G HA3 0.406 4.366 3.960 -0.000 0.000 0.308 27 G C -1.258 173.488 174.900 -0.258 0.000 1.263 27 G CA -0.270 44.688 45.100 -0.238 0.000 0.840 27 G HN 0.429 nan 8.290 nan 0.000 0.479 28 I N 1.384 121.832 120.570 -0.204 0.000 3.503 28 I HA 0.599 4.769 4.170 -0.000 0.000 0.240 28 I C -1.763 174.240 176.117 -0.190 0.000 1.315 28 I CA -2.427 58.776 61.300 -0.162 0.000 0.759 28 I CB 0.993 38.928 38.000 -0.108 0.000 1.733 28 I HN 0.284 nan 8.210 nan 0.000 0.854 29 P HA 0.327 nan 4.420 nan 0.000 0.173 29 P C -0.764 176.478 177.300 -0.095 0.000 1.831 29 P CA -0.311 62.716 63.100 -0.121 0.000 1.361 29 P CB 1.261 32.903 31.700 -0.098 0.000 1.648 30 K N 0.860 121.200 120.400 -0.101 0.000 2.262 30 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 30 K C 0.778 177.295 176.600 -0.138 0.000 1.058 30 K CA 0.908 57.155 56.287 -0.066 0.000 0.974 30 K CB 0.339 32.833 32.500 -0.010 0.000 0.910 30 K HN 0.269 nan 8.250 nan 0.000 0.484 31 T N 1.484 115.855 114.554 -0.304 0.000 2.733 31 T HA 0.422 4.772 4.350 -0.000 0.000 0.294 31 T C -2.718 171.648 174.700 -0.556 0.000 0.956 31 T CA -2.550 59.074 62.100 -0.793 0.000 0.987 31 T CB 1.367 69.834 68.868 -0.669 0.000 0.920 31 T HN -0.156 nan 8.240 nan 0.000 0.470 32 P HA 0.176 nan 4.420 nan 0.000 0.270 32 P C 0.139 177.333 177.300 -0.177 0.000 1.227 32 P CA -0.486 62.465 63.100 -0.248 0.000 0.788 32 P CB 0.485 32.087 31.700 -0.164 0.000 0.926 33 K N 1.289 121.636 120.400 -0.089 0.000 2.138 33 K HA 0.104 4.424 4.320 -0.000 0.000 0.251 33 K C 0.233 176.819 176.600 -0.022 0.000 1.015 33 K CA -0.231 56.033 56.287 -0.039 0.000 0.917 33 K CB 0.118 32.601 32.500 -0.027 0.000 1.021 33 K HN 0.324 nan 8.250 nan 0.000 0.485 34 Q N 1.886 121.690 119.800 0.006 0.000 2.431 34 Q HA 0.005 4.345 4.340 -0.000 0.000 0.234 34 Q C -0.596 175.404 176.000 0.001 0.000 1.203 34 Q CA 0.753 56.564 55.803 0.014 0.000 0.902 34 Q CB -0.981 27.777 28.738 0.034 0.000 1.455 34 Q HN 0.605 nan 8.270 nan 0.000 0.515 35 N N 2.307 121.003 118.700 -0.007 0.000 2.699 35 N HA -0.244 4.496 4.740 -0.000 0.000 0.256 35 N C 0.241 175.729 175.510 -0.037 0.000 0.993 35 N CA 0.315 53.355 53.050 -0.017 0.000 0.759 35 N CB -0.464 38.017 38.487 -0.010 0.000 0.906 35 N HN 0.801 nan 8.380 nan 0.000 0.541 36 G N -0.707 108.069 108.800 -0.041 0.000 3.042 36 G HA2 0.367 4.327 3.960 -0.000 0.000 0.212 36 G HA3 0.367 4.327 3.960 -0.000 0.000 0.212 36 G C 1.159 176.010 174.900 -0.082 0.000 1.166 36 G CA 0.607 45.670 45.100 -0.062 0.000 0.767 36 G HN 0.781 nan 8.290 nan 0.000 0.546 37 G N -1.694 107.068 108.800 -0.063 0.000 2.157 37 G HA2 0.282 4.242 3.960 -0.000 0.000 0.248 37 G HA3 0.282 4.242 3.960 -0.000 0.000 0.248 37 G C 0.783 175.658 174.900 -0.043 0.000 0.979 37 G CA 0.649 45.715 45.100 -0.057 0.000 0.650 37 G HN 1.875 nan 8.290 nan 0.000 0.529 38 G N -1.179 107.595 108.800 -0.043 0.000 2.470 38 G HA2 0.511 4.471 3.960 -0.000 0.000 0.145 38 G HA3 0.511 4.471 3.960 -0.000 0.000 0.145 38 G C -1.697 173.168 174.900 -0.058 0.000 1.223 38 G CA 0.181 45.254 45.100 -0.044 0.000 1.058 38 G HN 0.922 nan 8.290 nan 0.000 0.469 39 K N 1.756 122.123 120.400 -0.056 0.000 2.613 39 K HA 0.484 4.804 4.320 -0.000 0.000 0.248 39 K C 0.462 177.023 176.600 -0.065 0.000 0.959 39 K CA -0.728 55.509 56.287 -0.083 0.000 0.855 39 K CB 1.400 33.847 32.500 -0.088 0.000 1.143 39 K HN 0.815 nan 8.250 nan 0.000 0.437 40 R N 1.145 121.615 120.500 -0.050 0.000 2.840 40 R HA 0.301 4.641 4.340 -0.000 0.000 0.282 40 R C -0.184 176.081 176.300 -0.058 0.000 1.133 40 R CA -0.515 55.596 56.100 0.019 0.000 1.208 40 R CB 0.214 30.593 30.300 0.131 0.000 1.160 40 R HN 0.142 nan 8.270 nan 0.000 0.576 41 K N 1.885 122.260 120.400 -0.041 0.000 2.227 41 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 41 K C 0.154 176.446 176.600 -0.514 0.000 1.041 41 K CA -0.302 55.782 56.287 -0.337 0.000 0.905 41 K CB 1.282 33.615 32.500 -0.278 0.000 1.068 41 K HN 0.652 nan 8.250 nan 0.000 0.470 42 R N 1.268 121.347 120.500 -0.701 0.000 2.711 42 R HA 0.498 4.838 4.340 -0.000 0.000 0.284 42 R C -0.818 175.010 176.300 -0.786 0.000 0.968 42 R CA -0.833 54.991 56.100 -0.460 0.000 0.924 42 R CB 1.465 31.628 30.300 -0.228 0.000 1.162 42 R HN 0.443 nan 8.270 nan 0.000 0.465 43 W N 3.076 124.446 121.300 0.117 0.000 2.237 43 W HA 0.119 4.779 4.660 -0.000 0.000 0.289 43 W C -0.143 176.476 176.519 0.166 0.000 0.988 43 W CA -0.693 56.737 57.345 0.142 0.000 1.671 43 W CB 1.712 31.283 29.460 0.186 0.000 1.746 43 W HN 0.804 nan 8.180 nan 0.000 0.380 44 T N 0.062 114.716 114.554 0.167 0.000 2.903 44 T HA 0.596 4.946 4.350 -0.000 0.000 0.314 44 T C 0.533 175.350 174.700 0.194 0.000 1.078 44 T CA 1.170 63.311 62.100 0.068 0.000 1.114 44 T CB 1.831 70.700 68.868 0.001 0.000 0.987 44 T HN 0.422 nan 8.240 nan 0.000 0.548 45 G N 1.788 110.696 108.800 0.180 0.000 2.578 45 G HA2 0.382 4.342 3.960 -0.000 0.000 0.302 45 G HA3 0.382 4.342 3.960 -0.000 0.000 0.302 45 G C -1.145 173.876 174.900 0.202 0.000 1.243 45 G CA -0.583 44.676 45.100 0.265 0.000 0.843 45 G HN 0.839 nan 8.290 nan 0.000 0.486 46 D N 0.306 120.831 120.400 0.208 0.000 2.662 46 D HA 0.223 4.863 4.640 -0.000 0.000 0.233 46 D C 0.904 177.270 176.300 0.109 0.000 1.129 46 D CA 1.791 55.871 54.000 0.134 0.000 0.851 46 D CB 0.416 41.286 40.800 0.117 0.000 1.152 46 D HN 0.833 nan 8.370 nan 0.000 0.507 47 K N 1.986 122.432 120.400 0.076 0.000 9.481 47 K HA -0.169 4.151 4.320 -0.000 0.000 0.437 47 K C 1.103 177.734 176.600 0.051 0.000 0.958 47 K CA 1.261 57.581 56.287 0.056 0.000 1.688 47 K CB -1.699 30.832 32.500 0.052 0.000 0.634 47 K HN 0.961 nan 8.250 nan 0.000 0.958 48 G N 0.495 109.325 108.800 0.050 0.000 2.163 48 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.213 48 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.213 48 G C 0.185 175.094 174.900 0.016 0.000 0.991 48 G CA 0.512 45.637 45.100 0.043 0.000 0.653 48 G HN 0.307 nan 8.290 nan 0.000 0.518 49 R N 0.210 120.716 120.500 0.011 0.000 2.480 49 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 49 R C 0.200 176.488 176.300 -0.020 0.000 1.008 49 R CA 0.242 56.342 56.100 -0.000 0.000 1.090 49 R CB 0.103 30.409 30.300 0.011 0.000 1.234 49 R HN 0.262 nan 8.270 nan 0.000 0.549 50 K N 0.892 121.258 120.400 -0.056 0.000 2.464 50 K HA 0.470 4.790 4.320 -0.000 0.000 0.253 50 K C -0.861 175.537 176.600 -0.337 0.000 0.933 50 K CA -0.600 55.586 56.287 -0.168 0.000 0.801 50 K CB 2.588 35.000 32.500 -0.147 0.000 1.271 50 K HN -0.053 nan 8.250 nan 0.000 0.430 51 I N 2.075 122.374 120.570 -0.452 0.000 2.509 51 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 51 I C -1.154 174.609 176.117 -0.590 0.000 1.020 51 I CA -1.137 59.922 61.300 -0.401 0.000 1.088 51 I CB 1.151 39.069 38.000 -0.135 0.000 1.267 51 I HN 0.439 nan 8.210 nan 0.000 0.430 52 Y N 3.282 123.676 120.300 0.157 0.000 2.341 52 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 52 Y C 0.021 176.075 175.900 0.256 0.000 0.965 52 Y CA -0.817 57.401 58.100 0.198 0.000 1.108 52 Y CB 1.341 39.905 38.460 0.174 0.000 1.180 52 Y HN 0.455 nan 8.280 nan 0.000 0.458 53 E N 2.485 122.911 120.200 0.377 0.000 2.244 53 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 53 E C -1.359 175.482 176.600 0.402 0.000 0.914 53 E CA -0.922 55.657 56.400 0.298 0.000 0.794 53 E CB 2.512 32.276 29.700 0.107 0.000 1.210 53 E HN 0.657 nan 8.360 nan 0.000 0.414 54 W N 2.998 124.424 121.300 0.210 0.000 2.390 54 W HA 0.189 4.849 4.660 -0.000 0.000 0.312 54 W C -0.931 175.693 176.519 0.175 0.000 1.123 54 W CA -0.331 57.142 57.345 0.212 0.000 1.202 54 W CB 1.266 30.881 29.460 0.258 0.000 1.251 54 W HN 0.425 nan 8.180 nan 0.000 0.511 55 D N 3.291 123.414 120.400 -0.460 0.000 2.428 55 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 55 D C 1.175 177.161 176.300 -0.524 0.000 1.123 55 D CA 0.140 53.944 54.000 -0.325 0.000 0.869 55 D CB 1.238 41.909 40.800 -0.215 0.000 1.032 55 D HN 0.311 nan 8.370 nan 0.000 0.506 56 S N 2.948 118.666 115.700 0.030 0.000 2.368 56 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 56 S C 1.726 176.595 174.600 0.449 0.000 1.029 56 S CA 0.607 59.100 58.200 0.488 0.000 0.988 56 S CB -0.101 63.469 63.200 0.616 0.000 0.838 56 S HN 0.642 nan 8.310 nan 0.000 0.462 57 Q N 1.671 121.647 119.800 0.292 0.000 2.046 57 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 57 Q C 2.234 178.415 176.000 0.301 0.000 0.975 57 Q CA 1.476 57.432 55.803 0.255 0.000 0.836 57 Q CB -0.427 28.406 28.738 0.159 0.000 0.896 57 Q HN 0.570 nan 8.270 nan 0.000 0.428 58 A N -0.182 122.740 122.820 0.169 0.000 1.929 58 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 58 A C 1.809 179.377 177.584 -0.026 0.000 1.176 58 A CA 1.619 53.694 52.037 0.063 0.000 0.628 58 A CB -0.553 18.428 19.000 -0.032 0.000 0.816 58 A HN 0.759 nan 8.150 nan 0.000 0.444 59 G N -0.860 107.802 108.800 -0.229 0.000 2.179 59 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 59 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 59 G C -0.023 174.391 174.900 -0.810 0.000 0.990 59 G CA 0.507 45.132 45.100 -0.792 0.000 0.646 59 G HN 1.162 nan 8.290 nan 0.000 0.517 60 E N 0.244 119.979 120.200 -0.775 0.000 2.256 60 E HA 0.689 5.039 4.350 -0.000 0.000 0.267 60 E C -0.293 175.960 176.600 -0.579 0.000 0.892 60 E CA -1.401 54.665 56.400 -0.557 0.000 0.775 60 E CB 1.579 31.145 29.700 -0.224 0.000 1.207 60 E HN 0.525 nan 8.360 nan 0.000 0.420 61 L N 0.040 121.092 121.223 -0.284 0.000 2.295 61 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 61 L C -0.611 176.252 176.870 -0.011 0.000 1.035 61 L CA -0.813 54.011 54.840 -0.028 0.000 0.806 61 L CB 0.927 43.115 42.059 0.214 0.000 1.214 61 L HN 0.609 nan 8.230 nan 0.000 0.426 62 E N 0.733 120.978 120.200 0.074 0.000 2.158 62 E HA 0.728 5.078 4.350 -0.000 0.000 0.271 62 E C -0.234 176.339 176.600 -0.046 0.000 0.911 62 E CA -0.935 55.461 56.400 -0.007 0.000 0.767 62 E CB 1.714 31.361 29.700 -0.090 0.000 1.120 62 E HN 0.834 nan 8.360 nan 0.000 0.405 63 G N 2.829 111.526 108.800 -0.171 0.000 2.322 63 G HA2 0.426 4.386 3.960 -0.000 0.000 0.309 63 G HA3 0.426 4.386 3.960 -0.000 0.000 0.309 63 G C -1.189 173.503 174.900 -0.348 0.000 1.121 63 G CA -0.391 44.623 45.100 -0.143 0.000 0.886 63 G HN 0.421 nan 8.290 nan 0.000 0.447 64 Y N 0.835 121.056 120.300 -0.133 0.000 2.528 64 Y HA 0.546 5.096 4.550 -0.000 0.000 0.335 64 Y C 0.984 176.840 175.900 -0.073 0.000 1.093 64 Y CA -1.057 57.006 58.100 -0.061 0.000 1.134 64 Y CB 1.820 40.256 38.460 -0.041 0.000 1.253 64 Y HN 0.402 nan 8.280 nan 0.000 0.478 65 R N 0.155 120.728 120.500 0.121 0.000 2.560 65 R HA 0.395 4.735 4.340 -0.000 0.000 0.270 65 R C 0.912 177.235 176.300 0.039 0.000 1.074 65 R CA 0.378 56.510 56.100 0.055 0.000 1.140 65 R CB 0.810 31.144 30.300 0.057 0.000 1.073 65 R HN 0.976 nan 8.270 nan 0.000 0.527 66 A N 1.312 124.136 122.820 0.007 0.000 1.933 66 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 66 A C 1.698 179.289 177.584 0.010 0.000 1.175 66 A CA 1.988 54.025 52.037 -0.001 0.000 0.628 66 A CB -0.385 18.612 19.000 -0.006 0.000 0.814 66 A HN 0.794 nan 8.150 nan 0.000 0.444 67 S N 1.147 116.859 115.700 0.019 0.000 2.310 67 S HA -0.079 4.391 4.470 -0.000 0.000 0.205 67 S C 1.502 176.117 174.600 0.025 0.000 1.020 67 S CA 1.015 59.226 58.200 0.019 0.000 0.939 67 S CB -1.093 62.119 63.200 0.020 0.000 0.919 67 S HN 0.678 nan 8.310 nan 0.000 0.501 68 D N 1.650 122.071 120.400 0.035 0.000 2.144 68 D HA 0.267 4.907 4.640 -0.000 0.000 0.199 68 D C 1.267 177.599 176.300 0.054 0.000 0.984 68 D CA 0.824 54.849 54.000 0.040 0.000 0.834 68 D CB -0.674 40.153 40.800 0.045 0.000 0.955 68 D HN 0.677 nan 8.370 nan 0.000 0.465 69 G N 0.240 109.085 108.800 0.076 0.000 2.303 69 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 69 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 69 G C -0.471 174.546 174.900 0.195 0.000 1.106 69 G CA -0.384 44.784 45.100 0.112 0.000 0.900 69 G HN 0.347 nan 8.290 nan 0.000 0.495 70 Q N -0.256 119.660 119.800 0.194 0.000 2.316 70 Q HA 0.317 4.657 4.340 -0.000 0.000 0.264 70 Q C 0.215 176.322 176.000 0.178 0.000 0.987 70 Q CA -1.002 54.918 55.803 0.196 0.000 0.852 70 Q CB 1.338 30.146 28.738 0.117 0.000 1.287 70 Q HN 0.487 nan 8.270 nan 0.000 0.448 71 H N 3.867 122.942 119.070 0.009 0.000 3.001 71 H HA -0.026 4.530 4.556 -0.000 0.000 0.334 71 H C -0.192 175.037 175.328 -0.166 0.000 1.034 71 H CA 1.057 56.901 56.048 -0.340 0.000 1.420 71 H CB 0.660 30.298 29.762 -0.207 0.000 1.405 71 H HN 0.673 nan 8.280 nan 0.000 0.593 72 L N 4.021 125.179 121.223 -0.108 0.000 2.817 72 L HA 0.273 4.613 4.340 -0.000 0.000 0.248 72 L C 0.841 177.797 176.870 0.144 0.000 1.133 72 L CA 0.663 55.553 54.840 0.083 0.000 0.935 72 L CB 0.560 42.672 42.059 0.088 0.000 1.266 72 L HN 0.883 nan 8.230 nan 0.000 0.535 73 G N -0.380 108.506 108.800 0.144 0.000 2.359 73 G HA2 0.181 4.141 3.960 -0.000 0.000 0.293 73 G HA3 0.181 4.141 3.960 -0.000 0.000 0.293 73 G C -1.492 173.632 174.900 0.375 0.000 1.300 73 G CA -0.165 45.016 45.100 0.136 0.000 0.888 73 G HN -0.024 nan 8.290 nan 0.000 0.541 74 S N -0.629 115.265 115.700 0.322 0.000 2.548 74 S HA 0.884 5.354 4.470 -0.000 0.000 0.276 74 S C -1.291 173.749 174.600 0.733 0.000 1.129 74 S CA -0.909 57.604 58.200 0.521 0.000 0.931 74 S CB 1.934 65.253 63.200 0.198 0.000 1.068 74 S HN 1.205 nan 8.310 nan 0.000 0.480 75 F N -0.173 119.745 119.950 -0.053 0.000 2.626 75 F HA 0.590 5.117 4.527 -0.000 0.000 0.311 75 F C -0.299 175.446 175.800 -0.092 0.000 1.088 75 F CA -2.021 55.939 58.000 -0.066 0.000 0.949 75 F CB 0.382 39.340 39.000 -0.070 0.000 1.322 75 F HN 0.582 nan 8.300 nan 0.000 0.461 76 D N 1.765 122.233 120.400 0.113 0.000 2.308 76 D HA 0.391 5.031 4.640 -0.000 0.000 0.251 76 D C -1.840 174.457 176.300 -0.005 0.000 1.127 76 D CA -1.462 52.550 54.000 0.020 0.000 0.876 76 D CB 1.631 42.434 40.800 0.006 0.000 1.176 76 D HN 0.080 nan 8.370 nan 0.000 0.446 77 P HA -0.160 nan 4.420 nan 0.000 0.216 77 P C 1.205 178.486 177.300 -0.032 0.000 1.153 77 P CA 0.823 63.907 63.100 -0.027 0.000 0.848 77 P CB 0.220 31.967 31.700 0.078 0.000 0.787 78 K N -0.265 120.131 120.400 -0.007 0.000 1.970 78 K HA -0.147 4.173 4.320 -0.000 0.000 0.225 78 K C 1.985 178.574 176.600 -0.019 0.000 1.045 78 K CA 2.781 59.062 56.287 -0.010 0.000 1.002 78 K CB -1.210 31.292 32.500 0.004 0.000 0.743 78 K HN 0.174 nan 8.250 nan 0.000 0.445 79 T N -2.183 112.366 114.554 -0.009 0.000 2.770 79 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 79 T C 1.350 176.048 174.700 -0.004 0.000 1.039 79 T CA 1.213 63.309 62.100 -0.006 0.000 1.142 79 T CB -0.489 68.378 68.868 -0.001 0.000 0.868 79 T HN 0.534 nan 8.240 nan 0.000 0.435 80 G N 1.886 110.692 108.800 0.010 0.000 2.203 80 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 80 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 80 G C -0.418 174.510 174.900 0.047 0.000 1.058 80 G CA -0.312 44.810 45.100 0.037 0.000 0.781 80 G HN 0.650 nan 8.290 nan 0.000 0.496 81 N N 0.040 118.762 118.700 0.037 0.000 2.284 81 N HA 0.383 5.123 4.740 -0.000 0.000 0.300 81 N C -0.048 175.446 175.510 -0.028 0.000 1.047 81 N CA -0.688 52.360 53.050 -0.004 0.000 0.821 81 N CB 1.729 40.208 38.487 -0.013 0.000 1.337 81 N HN 0.431 nan 8.380 nan 0.000 0.482 82 Q N 2.131 121.843 119.800 -0.148 0.000 2.318 82 Q HA 0.263 4.603 4.340 -0.000 0.000 0.222 82 Q C -0.219 175.678 176.000 -0.171 0.000 1.003 82 Q CA -0.203 55.405 55.803 -0.325 0.000 0.936 82 Q CB 0.799 29.148 28.738 -0.649 0.000 1.204 82 Q HN 0.618 nan 8.270 nan 0.000 0.524 83 L N 0.637 121.771 121.223 -0.147 0.000 3.122 83 L HA 0.322 4.662 4.340 -0.000 0.000 0.274 83 L C 0.204 177.038 176.870 -0.060 0.000 1.222 83 L CA -0.225 54.572 54.840 -0.071 0.000 1.028 83 L CB 0.170 42.215 42.059 -0.024 0.000 1.386 83 L HN 0.490 nan 8.230 nan 0.000 0.578 84 K N 0.698 121.047 120.400 -0.084 0.000 2.089 84 K HA 0.727 5.047 4.320 -0.000 0.000 0.314 84 K C -0.001 176.566 176.600 -0.054 0.000 0.972 84 K CA 0.084 56.343 56.287 -0.046 0.000 0.664 84 K CB 0.246 32.752 32.500 0.010 0.000 3.511 84 K HN -0.041 nan 8.250 nan 0.000 1.238 85 G N 1.058 109.833 108.800 -0.041 0.000 2.660 85 G HA2 0.561 4.521 3.960 -0.000 0.000 0.290 85 G HA3 0.561 4.521 3.960 -0.000 0.000 0.290 85 G C -3.090 171.796 174.900 -0.022 0.000 1.432 85 G CA -0.765 44.308 45.100 -0.045 0.000 0.807 85 G HN -0.036 nan 8.290 nan 0.000 0.485 86 P HA 0.248 nan 4.420 nan 0.000 0.287 86 P C -0.950 176.276 177.300 -0.124 0.000 1.281 86 P CA -0.114 63.001 63.100 0.025 0.000 0.781 86 P CB 1.254 32.986 31.700 0.053 0.000 0.903 87 D N 5.237 125.389 120.400 -0.412 0.000 2.358 87 D HA 0.030 4.670 4.640 -0.000 0.000 0.258 87 D C -1.003 175.181 176.300 -0.194 0.000 1.223 87 D CA -1.880 51.864 54.000 -0.427 0.000 0.886 87 D CB 0.595 40.915 40.800 -0.799 0.000 1.120 87 D HN 0.211 nan 8.370 nan 0.000 0.482 88 P HA -0.156 nan 4.420 nan 0.000 0.221 88 P C 0.725 178.016 177.300 -0.015 0.000 1.145 88 P CA 0.924 64.002 63.100 -0.037 0.000 0.795 88 P CB 0.318 32.001 31.700 -0.030 0.000 0.775 89 K N -1.077 119.305 120.400 -0.029 0.000 2.397 89 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 89 K C 0.440 177.071 176.600 0.052 0.000 1.022 89 K CA -0.180 56.112 56.287 0.008 0.000 1.141 89 K CB 0.310 32.809 32.500 -0.001 0.000 0.857 89 K HN -0.164 nan 8.250 nan 0.000 0.514 90 R N 0.931 121.488 120.500 0.095 0.000 2.725 90 R HA 0.277 4.617 4.340 -0.000 0.000 0.277 90 R C -1.420 175.032 176.300 0.252 0.000 0.987 90 R CA -0.636 55.572 56.100 0.180 0.000 0.901 90 R CB 1.665 32.103 30.300 0.229 0.000 1.207 90 R HN 0.365 nan 8.270 nan 0.000 0.463 91 N N 2.449 121.276 118.700 0.212 0.000 2.296 91 N HA 0.244 4.984 4.740 -0.000 0.000 0.294 91 N C 0.611 176.211 175.510 0.151 0.000 1.033 91 N CA -0.446 52.716 53.050 0.187 0.000 0.839 91 N CB 2.159 40.709 38.487 0.105 0.000 1.395 91 N HN 0.597 nan 8.380 nan 0.000 0.479 92 I N -0.888 119.736 120.570 0.090 0.000 3.783 92 I HA 0.095 4.265 4.170 -0.000 0.000 0.310 92 I C 1.657 177.788 176.117 0.023 0.000 1.274 92 I CA -0.168 61.124 61.300 -0.013 0.000 1.294 92 I CB 0.037 37.791 38.000 -0.410 0.000 1.051 92 I HN 0.315 nan 8.210 nan 0.000 0.435 93 K N 3.287 123.691 120.400 0.008 0.000 2.525 93 K HA -0.084 4.236 4.320 -0.000 0.000 0.192 93 K C 1.495 178.056 176.600 -0.066 0.000 1.029 93 K CA 0.959 57.236 56.287 -0.016 0.000 1.029 93 K CB -0.276 32.221 32.500 -0.005 0.000 0.814 93 K HN 0.572 nan 8.250 nan 0.000 0.503 94 K N 0.155 120.468 120.400 -0.144 0.000 2.432 94 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 94 K C 0.165 176.497 176.600 -0.448 0.000 1.038 94 K CA 0.572 56.676 56.287 -0.305 0.000 0.986 94 K CB -0.018 32.229 32.500 -0.422 0.000 0.782 94 K HN 0.127 nan 8.250 nan 0.000 0.485 95 Y N 0.908 121.176 120.300 -0.054 0.000 2.584 95 Y HA 0.349 4.899 4.550 -0.000 0.000 0.254 95 Y C 0.175 176.032 175.900 -0.072 0.000 1.177 95 Y CA -0.596 57.466 58.100 -0.063 0.000 1.216 95 Y CB 0.732 39.145 38.460 -0.078 0.000 1.172 95 Y HN -0.025 nan 8.280 nan 0.000 0.529 96 L N 0.000 121.237 121.223 0.024 0.000 2.949 96 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 96 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 96 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502