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 2fip_1_F DATA FIRST_RESID 2 DATA SEQUENCE PKTQRGIYHN LKESEYVASN TDVTFFFSSE LYLNKFLDGY QEYRKKFNKK DATA SEQUENCE IERVAVTPWN MDMLADITFY SEVEKRGFHA WLKGDNATWR EVHVYALRIM DATA SEQUENCE TKPNTLDWSR I 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 0.000 177.151 177.300 -0.248 0.000 1.155 2 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 3 K N 1.341 121.418 120.400 -0.538 0.000 2.472 3 K HA 0.294 4.608 4.320 -0.010 0.000 0.280 3 K C 0.486 176.895 176.600 -0.320 0.000 1.028 3 K CA 0.354 56.185 56.287 -0.758 0.000 1.045 3 K CB 0.266 32.324 32.500 -0.736 0.000 0.902 3 K HN 0.593 nan 8.250 nan 0.000 0.478 4 T N 1.189 115.593 114.554 -0.250 0.000 2.788 4 T HA 0.027 4.372 4.350 -0.010 0.000 0.287 4 T C 1.232 175.878 174.700 -0.091 0.000 1.007 4 T CA -0.246 61.792 62.100 -0.103 0.000 1.005 4 T CB 0.907 69.762 68.868 -0.022 0.000 1.012 4 T HN 0.681 nan 8.240 nan 0.000 0.530 5 Q N -0.104 119.667 119.800 -0.049 0.000 2.234 5 Q HA -0.091 4.243 4.340 -0.010 0.000 0.206 5 Q C 2.243 178.220 176.000 -0.038 0.000 0.980 5 Q CA 1.286 57.067 55.803 -0.038 0.000 0.869 5 Q CB -0.185 28.539 28.738 -0.022 0.000 0.912 5 Q HN 0.603 nan 8.270 nan 0.000 0.436 6 R N -0.272 120.203 120.500 -0.042 0.000 2.328 6 R HA 0.052 4.386 4.340 -0.010 0.000 0.200 6 R C 0.790 177.048 176.300 -0.069 0.000 0.983 6 R CA 0.470 56.542 56.100 -0.047 0.000 1.062 6 R CB 0.146 30.424 30.300 -0.037 0.000 0.956 6 R HN 0.333 nan 8.270 nan 0.000 0.479 7 G N 1.353 110.108 108.800 -0.075 0.000 2.198 7 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.257 7 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.257 7 G C -0.055 174.804 174.900 -0.069 0.000 1.042 7 G CA -0.178 44.892 45.100 -0.050 0.000 0.791 7 G HN 0.143 nan 8.290 nan 0.000 0.502 8 I N -0.275 120.183 120.570 -0.187 0.000 2.493 8 I HA 0.510 4.674 4.170 -0.010 0.000 0.298 8 I C -0.274 175.608 176.117 -0.392 0.000 0.998 8 I CA -1.957 59.194 61.300 -0.250 0.000 1.137 8 I CB 1.455 39.230 38.000 -0.374 0.000 1.310 8 I HN 0.052 nan 8.210 nan 0.000 0.445 9 Y N 4.029 124.214 120.300 -0.192 0.000 2.356 9 Y HA 0.328 4.873 4.550 -0.009 0.000 0.334 9 Y C 1.368 177.145 175.900 -0.205 0.000 0.958 9 Y CA -0.453 57.569 58.100 -0.130 0.000 1.196 9 Y CB 0.887 39.347 38.460 0.001 0.000 1.137 9 Y HN 0.450 nan 8.280 nan 0.000 0.485 10 H N 0.798 119.937 119.070 0.115 0.000 2.548 10 H HA 0.108 4.659 4.556 -0.010 0.000 0.268 10 H C -0.201 175.160 175.328 0.055 0.000 0.975 10 H CA 0.534 56.623 56.048 0.069 0.000 1.195 10 H CB 0.532 30.310 29.762 0.027 0.000 1.397 10 H HN 0.500 nan 8.280 nan 0.000 0.572 11 N N 1.510 120.300 118.700 0.150 0.000 2.707 11 N HA 0.097 4.832 4.740 -0.010 0.000 0.235 11 N C 1.228 176.734 175.510 -0.007 0.000 1.028 11 N CA -0.085 52.995 53.050 0.050 0.000 0.906 11 N CB 1.435 39.947 38.487 0.041 0.000 1.131 11 N HN 0.166 nan 8.380 nan 0.000 0.509 12 L N 1.616 122.801 121.223 -0.063 0.000 2.103 12 L HA -0.281 4.053 4.340 -0.010 0.000 0.215 12 L C 2.369 179.033 176.870 -0.344 0.000 1.080 12 L CA 1.600 56.371 54.840 -0.115 0.000 0.764 12 L CB -0.304 41.714 42.059 -0.067 0.000 0.890 12 L HN 0.488 nan 8.230 nan 0.000 0.435 13 K N 0.346 120.344 120.400 -0.671 0.000 2.520 13 K HA -0.178 4.136 4.320 -0.010 0.000 0.197 13 K C 1.123 177.522 176.600 -0.335 0.000 1.043 13 K CA 1.569 57.369 56.287 -0.811 0.000 0.944 13 K CB -0.125 31.934 32.500 -0.735 0.000 0.770 13 K HN 0.472 nan 8.250 nan 0.000 0.480 14 E N 0.867 120.957 120.200 -0.184 0.000 2.489 14 E HA 0.053 4.397 4.350 -0.010 0.000 0.204 14 E C -0.099 176.334 176.600 -0.278 0.000 1.006 14 E CA -0.350 56.005 56.400 -0.074 0.000 0.936 14 E CB 0.770 30.520 29.700 0.083 0.000 1.002 14 E HN 0.202 nan 8.360 nan 0.000 0.488 15 S N 1.538 116.960 115.700 -0.464 0.000 2.573 15 S HA -0.071 4.393 4.470 -0.010 0.000 0.277 15 S C 1.015 175.205 174.600 -0.683 0.000 1.346 15 S CA 0.009 57.570 58.200 -1.066 0.000 1.034 15 S CB 0.588 63.536 63.200 -0.419 0.000 0.879 15 S HN 0.386 nan 8.310 nan 0.000 0.528 16 E N 2.208 121.837 120.200 -0.952 0.000 2.481 16 E HA 0.072 4.416 4.350 -0.010 0.000 0.198 16 E C -0.756 175.534 176.600 -0.517 0.000 1.027 16 E CA -0.049 56.002 56.400 -0.583 0.000 0.900 16 E CB -0.045 29.331 29.700 -0.541 0.000 0.993 16 E HN 0.743 nan 8.360 nan 0.000 0.482 17 Y N 1.502 121.703 120.300 -0.164 0.000 2.518 17 Y HA 0.405 4.949 4.550 -0.009 0.000 0.344 17 Y C -0.397 175.475 175.900 -0.047 0.000 0.982 17 Y CA -0.937 57.132 58.100 -0.051 0.000 1.234 17 Y CB 1.061 39.545 38.460 0.041 0.000 1.114 17 Y HN -0.153 nan 8.280 nan 0.000 0.515 18 V N 2.263 122.164 119.914 -0.022 0.000 3.007 18 V HA 0.880 4.994 4.120 -0.010 0.000 0.311 18 V C -0.561 175.502 176.094 -0.051 0.000 1.120 18 V CA -1.044 61.122 62.300 -0.224 0.000 0.980 18 V CB 2.039 33.459 31.823 -0.673 0.000 1.033 18 V HN 0.701 nan 8.190 nan 0.000 0.429 19 A N 1.937 124.765 122.820 0.013 0.000 2.435 19 A HA 0.956 5.271 4.320 -0.010 0.000 0.304 19 A C -0.635 177.081 177.584 0.220 0.000 1.064 19 A CA -0.524 51.629 52.037 0.194 0.000 0.727 19 A CB 2.141 21.364 19.000 0.372 0.000 1.284 19 A HN 0.897 nan 8.150 nan 0.000 0.415 20 S N -0.048 115.792 115.700 0.233 0.000 2.564 20 S HA 0.549 5.014 4.470 -0.010 0.000 0.274 20 S C -0.556 173.811 174.600 -0.388 0.000 1.124 20 S CA -0.280 57.878 58.200 -0.071 0.000 0.869 20 S CB 1.136 64.250 63.200 -0.142 0.000 1.105 20 S HN 1.072 nan 8.310 nan 0.000 0.472 21 N N 1.098 119.196 118.700 -1.004 0.000 2.235 21 N HA 0.109 4.843 4.740 -0.010 0.000 0.231 21 N C 0.644 175.816 175.510 -0.564 0.000 1.177 21 N CA 0.785 53.209 53.050 -1.043 0.000 0.874 21 N CB 0.003 37.367 38.487 -1.871 0.000 1.097 21 N HN 1.057 nan 8.380 nan 0.000 0.518 22 T N -4.243 110.068 114.554 -0.405 0.000 7.880 22 T HA -0.254 4.090 4.350 -0.010 0.000 0.303 22 T C 0.400 174.953 174.700 -0.245 0.000 2.087 22 T CA 1.512 63.463 62.100 -0.248 0.000 3.396 22 T CB -1.835 66.927 68.868 -0.176 0.000 1.703 22 T HN 0.229 nan 8.240 nan 0.000 0.997 23 D N 0.247 120.442 120.400 -0.342 0.000 2.463 23 D HA 0.434 5.068 4.640 -0.010 0.000 0.237 23 D C 0.651 176.664 176.300 -0.479 0.000 1.013 23 D CA 0.818 54.609 54.000 -0.348 0.000 0.910 23 D CB 1.013 41.640 40.800 -0.288 0.000 1.080 23 D HN 0.566 nan 8.370 nan 0.000 0.498 24 V N 0.443 120.015 119.914 -0.569 0.000 2.823 24 V HA 0.492 4.606 4.120 -0.010 0.000 0.312 24 V C -0.187 175.639 176.094 -0.447 0.000 1.072 24 V CA -0.542 61.444 62.300 -0.522 0.000 0.937 24 V CB 2.365 33.844 31.823 -0.572 0.000 1.013 24 V HN -0.147 nan 8.190 nan 0.000 0.430 25 T N 3.883 118.263 114.554 -0.290 0.000 2.841 25 T HA 0.629 4.973 4.350 -0.010 0.000 0.285 25 T C -0.897 173.593 174.700 -0.350 0.000 0.991 25 T CA -0.119 61.824 62.100 -0.261 0.000 0.966 25 T CB 0.718 69.510 68.868 -0.127 0.000 0.962 25 T HN 0.364 nan 8.240 nan 0.000 0.438 26 F N 2.258 121.931 119.950 -0.462 0.000 2.469 26 F HA 0.624 5.146 4.527 -0.008 0.000 0.332 26 F C -0.450 174.817 175.800 -0.889 0.000 1.103 26 F CA -1.233 56.205 58.000 -0.938 0.000 0.979 26 F CB 1.392 39.436 39.000 -1.594 0.000 1.137 26 F HN 0.433 nan 8.300 nan 0.000 0.463 27 F N 2.640 122.228 119.950 -0.603 0.000 2.436 27 F HA 0.484 5.005 4.527 -0.011 0.000 0.340 27 F C -0.624 174.922 175.800 -0.423 0.000 1.113 27 F CA -0.938 56.847 58.000 -0.358 0.000 1.022 27 F CB 1.126 40.003 39.000 -0.205 0.000 1.128 27 F HN 0.163 nan 8.300 nan 0.000 0.466 28 F N 0.251 120.287 119.950 0.143 0.000 2.492 28 F HA 0.306 4.827 4.527 -0.010 0.000 0.327 28 F C 1.221 177.139 175.800 0.197 0.000 1.079 28 F CA -0.733 57.372 58.000 0.174 0.000 0.967 28 F CB 1.911 40.990 39.000 0.130 0.000 1.169 28 F HN 0.456 nan 8.300 nan 0.000 0.472 29 S N -0.743 115.162 115.700 0.341 0.000 2.527 29 S HA 0.139 4.604 4.470 -0.010 0.000 0.222 29 S C 0.298 174.996 174.600 0.163 0.000 0.985 29 S CA 0.432 58.773 58.200 0.235 0.000 0.921 29 S CB -0.490 62.782 63.200 0.121 0.000 0.772 29 S HN 0.622 nan 8.310 nan 0.000 0.529 30 S N -0.560 115.130 115.700 -0.017 0.000 2.570 30 S HA 0.469 4.933 4.470 -0.010 0.000 0.270 30 S C 0.130 174.272 174.600 -0.765 0.000 1.149 30 S CA -0.672 57.286 58.200 -0.404 0.000 0.837 30 S CB 1.493 64.343 63.200 -0.584 0.000 1.124 30 S HN 0.118 nan 8.310 nan 0.000 0.465 31 E N -0.164 119.297 120.200 -1.230 0.000 2.150 31 E HA -0.097 4.247 4.350 -0.010 0.000 0.193 31 E C 1.711 178.049 176.600 -0.437 0.000 0.985 31 E CA 0.987 56.799 56.400 -0.980 0.000 0.814 31 E CB -0.144 29.130 29.700 -0.710 0.000 0.752 31 E HN 0.610 nan 8.360 nan 0.000 0.466 32 L N 0.275 121.279 121.223 -0.365 0.000 2.012 32 L HA -0.221 4.113 4.340 -0.010 0.000 0.210 32 L C 1.968 178.821 176.870 -0.029 0.000 1.073 32 L CA 1.703 56.434 54.840 -0.182 0.000 0.748 32 L CB -0.570 41.371 42.059 -0.196 0.000 0.891 32 L HN 0.202 nan 8.230 nan 0.000 0.431 33 Y N -0.852 119.343 120.300 -0.175 0.000 2.200 33 Y HA -0.166 4.378 4.550 -0.010 0.000 0.290 33 Y C 2.393 178.022 175.900 -0.453 0.000 1.137 33 Y CA 1.067 59.082 58.100 -0.142 0.000 1.163 33 Y CB -1.150 37.356 38.460 0.078 0.000 0.988 33 Y HN 0.272 nan 8.280 nan 0.000 0.518 34 L N 0.898 121.787 121.223 -0.556 0.000 2.012 34 L HA -0.222 4.112 4.340 -0.010 0.000 0.210 34 L C 1.810 178.409 176.870 -0.452 0.000 1.073 34 L CA 1.947 56.145 54.840 -1.069 0.000 0.748 34 L CB -0.840 40.895 42.059 -0.540 0.000 0.891 34 L HN 0.085 nan 8.230 nan 0.000 0.431 35 N N -0.207 118.361 118.700 -0.219 0.000 2.331 35 N HA -0.183 4.552 4.740 -0.010 0.000 0.180 35 N C 1.797 177.301 175.510 -0.009 0.000 1.019 35 N CA 1.101 54.106 53.050 -0.075 0.000 0.881 35 N CB -0.174 38.280 38.487 -0.056 0.000 0.972 35 N HN 0.479 nan 8.380 nan 0.000 0.435 36 K N 0.196 120.588 120.400 -0.013 0.000 2.057 36 K HA -0.093 4.222 4.320 -0.010 0.000 0.206 36 K C 1.946 178.624 176.600 0.130 0.000 1.050 36 K CA 0.782 57.096 56.287 0.046 0.000 0.935 36 K CB -0.151 32.356 32.500 0.012 0.000 0.715 36 K HN 0.049 nan 8.250 nan 0.000 0.439 37 F N 1.379 121.267 119.950 -0.104 0.000 2.113 37 F HA -0.145 4.376 4.527 -0.010 0.000 0.297 37 F C 1.672 177.661 175.800 0.314 0.000 1.103 37 F CA 1.300 59.333 58.000 0.055 0.000 1.248 37 F CB -0.058 38.869 39.000 -0.121 0.000 0.999 37 F HN -0.058 nan 8.300 nan 0.000 0.475 38 L N -0.047 121.304 121.223 0.213 0.000 2.093 38 L HA -0.197 4.138 4.340 -0.010 0.000 0.208 38 L C 1.705 178.674 176.870 0.166 0.000 1.085 38 L CA 1.281 56.276 54.840 0.257 0.000 0.755 38 L CB -0.745 41.439 42.059 0.208 0.000 0.904 38 L HN 0.110 nan 8.230 nan 0.000 0.435 39 D N -0.396 120.061 120.400 0.095 0.000 2.317 39 D HA -0.042 4.592 4.640 -0.010 0.000 0.211 39 D C 1.807 178.092 176.300 -0.025 0.000 0.966 39 D CA 1.120 55.136 54.000 0.026 0.000 0.876 39 D CB 0.172 40.996 40.800 0.039 0.000 0.927 39 D HN 0.330 nan 8.370 nan 0.000 0.519 40 G N -0.342 108.484 108.800 0.043 0.000 3.342 40 G HA2 -0.034 3.920 3.960 -0.010 0.000 0.252 40 G HA3 -0.034 3.920 3.960 -0.010 0.000 0.252 40 G C 1.070 175.666 174.900 -0.507 0.000 1.011 40 G CA -0.203 44.841 45.100 -0.094 0.000 0.869 40 G HN 0.306 nan 8.290 nan 0.000 0.514 41 Y N 0.516 120.532 120.300 -0.473 0.000 2.293 41 Y HA 0.019 4.564 4.550 -0.009 0.000 0.291 41 Y C 2.325 178.033 175.900 -0.320 0.000 1.137 41 Y CA 1.483 59.194 58.100 -0.648 0.000 1.202 41 Y CB -0.213 37.825 38.460 -0.703 0.000 0.990 41 Y HN 0.238 nan 8.280 nan 0.000 0.537 42 Q N 0.167 119.451 119.800 -0.859 0.000 2.079 42 Q HA -0.171 4.164 4.340 -0.010 0.000 0.200 42 Q C 2.122 177.974 176.000 -0.247 0.000 0.974 42 Q CA 1.612 57.116 55.803 -0.498 0.000 0.840 42 Q CB -0.113 28.289 28.738 -0.561 0.000 0.898 42 Q HN 0.482 nan 8.270 nan 0.000 0.430 43 E N 0.015 120.060 120.200 -0.258 0.000 2.152 43 E HA -0.178 4.166 4.350 -0.010 0.000 0.192 43 E C 1.459 177.975 176.600 -0.141 0.000 0.983 43 E CA 0.837 57.141 56.400 -0.160 0.000 0.818 43 E CB -0.162 29.459 29.700 -0.132 0.000 0.758 43 E HN 0.380 nan 8.360 nan 0.000 0.467 44 Y N 0.722 120.799 120.300 -0.372 0.000 2.242 44 Y HA -0.098 4.446 4.550 -0.010 0.000 0.291 44 Y C 2.025 177.861 175.900 -0.107 0.000 1.137 44 Y CA 1.689 59.581 58.100 -0.347 0.000 1.181 44 Y CB 0.055 38.009 38.460 -0.844 0.000 0.989 44 Y HN -0.054 nan 8.280 nan 0.000 0.527 45 R N 0.152 120.649 120.500 -0.005 0.000 2.105 45 R HA -0.174 4.161 4.340 -0.010 0.000 0.239 45 R C 2.209 178.533 176.300 0.040 0.000 1.135 45 R CA 1.919 58.056 56.100 0.062 0.000 0.967 45 R CB -0.165 30.196 30.300 0.101 0.000 0.861 45 R HN 0.328 nan 8.270 nan 0.000 0.442 46 K N 0.490 120.876 120.400 -0.023 0.000 2.025 46 K HA -0.168 4.147 4.320 -0.010 0.000 0.207 46 K C 2.109 178.678 176.600 -0.052 0.000 1.049 46 K CA 1.250 57.522 56.287 -0.025 0.000 0.933 46 K CB -0.115 32.360 32.500 -0.042 0.000 0.714 46 K HN 0.052 nan 8.250 nan 0.000 0.438 47 K N 0.588 120.917 120.400 -0.118 0.000 2.057 47 K HA -0.178 4.136 4.320 -0.010 0.000 0.207 47 K C 2.048 178.552 176.600 -0.160 0.000 1.049 47 K CA 1.281 57.476 56.287 -0.153 0.000 0.931 47 K CB -0.179 32.191 32.500 -0.217 0.000 0.714 47 K HN 0.023 nan 8.250 nan 0.000 0.440 48 F N 2.004 121.726 119.950 -0.381 0.000 2.102 48 F HA -0.212 4.310 4.527 -0.009 0.000 0.298 48 F C 2.043 177.783 175.800 -0.100 0.000 1.105 48 F CA 2.043 59.878 58.000 -0.275 0.000 1.239 48 F CB -0.490 38.357 39.000 -0.254 0.000 0.991 48 F HN 0.172 nan 8.300 nan 0.000 0.474 49 N N 0.272 119.030 118.700 0.097 0.000 2.166 49 N HA -0.196 4.539 4.740 -0.010 0.000 0.186 49 N C 1.660 177.134 175.510 -0.060 0.000 1.019 49 N CA 1.660 54.737 53.050 0.044 0.000 0.856 49 N CB -0.146 38.393 38.487 0.087 0.000 0.993 49 N HN 0.280 nan 8.380 nan 0.000 0.426 50 K N 0.228 120.586 120.400 -0.070 0.000 2.057 50 K HA -0.084 4.230 4.320 -0.010 0.000 0.206 50 K C 1.892 178.425 176.600 -0.112 0.000 1.050 50 K CA 1.016 57.257 56.287 -0.076 0.000 0.935 50 K CB -0.059 32.403 32.500 -0.063 0.000 0.715 50 K HN 0.241 nan 8.250 nan 0.000 0.439 51 K N 0.683 120.979 120.400 -0.173 0.000 2.026 51 K HA -0.065 4.249 4.320 -0.010 0.000 0.208 51 K C 2.156 178.623 176.600 -0.221 0.000 1.048 51 K CA 0.947 57.115 56.287 -0.198 0.000 0.929 51 K CB -0.061 32.285 32.500 -0.256 0.000 0.713 51 K HN 0.042 nan 8.250 nan 0.000 0.439 52 I N 1.921 122.299 120.570 -0.319 0.000 2.179 52 I HA -0.237 3.927 4.170 -0.010 0.000 0.242 52 I C 2.046 178.093 176.117 -0.116 0.000 1.088 52 I CA 1.607 62.759 61.300 -0.246 0.000 1.357 52 I CB -0.838 37.005 38.000 -0.262 0.000 1.051 52 I HN 0.276 nan 8.210 nan 0.000 0.409 53 E N 0.198 120.343 120.200 -0.091 0.000 2.160 53 E HA -0.237 4.107 4.350 -0.010 0.000 0.195 53 E C 2.233 178.801 176.600 -0.054 0.000 0.991 53 E CA 0.870 57.236 56.400 -0.056 0.000 0.810 53 E CB -0.106 29.566 29.700 -0.046 0.000 0.742 53 E HN 0.397 nan 8.360 nan 0.000 0.466 54 R N 0.002 120.463 120.500 -0.064 0.000 2.189 54 R HA -0.078 4.256 4.340 -0.010 0.000 0.223 54 R C 2.007 178.281 176.300 -0.043 0.000 1.092 54 R CA 0.601 56.670 56.100 -0.051 0.000 0.989 54 R CB 0.250 30.518 30.300 -0.054 0.000 0.876 54 R HN 0.050 nan 8.270 nan 0.000 0.457 55 V N -0.757 119.128 119.914 -0.048 0.000 2.672 55 V HA 0.241 4.355 4.120 -0.010 0.000 0.242 55 V C 0.516 176.596 176.094 -0.022 0.000 1.059 55 V CA 0.937 63.218 62.300 -0.033 0.000 1.081 55 V CB 0.631 32.433 31.823 -0.035 0.000 0.752 55 V HN 0.262 nan 8.190 nan 0.000 0.472 56 A N -0.570 122.236 122.820 -0.024 0.000 2.540 56 A HA 0.672 4.986 4.320 -0.010 0.000 0.297 56 A C -1.298 176.269 177.584 -0.028 0.000 1.056 56 A CA -0.331 51.696 52.037 -0.017 0.000 0.700 56 A CB 1.774 20.776 19.000 0.003 0.000 1.280 56 A HN -0.054 nan 8.150 nan 0.000 0.398 57 V N 2.959 122.848 119.914 -0.041 0.000 2.348 57 V HA 0.596 4.710 4.120 -0.010 0.000 0.270 57 V C 0.642 176.677 176.094 -0.098 0.000 1.037 57 V CA 0.556 62.819 62.300 -0.061 0.000 0.872 57 V CB 0.636 32.423 31.823 -0.060 0.000 1.002 57 V HN 1.154 nan 8.190 nan 0.000 0.464 58 T N 2.739 117.217 114.554 -0.126 0.000 2.907 58 T HA 0.603 4.947 4.350 -0.010 0.000 0.290 58 T C -1.961 172.514 174.700 -0.376 0.000 1.066 58 T CA -1.682 60.253 62.100 -0.275 0.000 1.012 58 T CB 2.346 71.080 68.868 -0.223 0.000 1.184 58 T HN 0.427 nan 8.240 nan 0.000 0.522 59 P HA 0.246 nan 4.420 nan 0.000 0.257 59 P C -0.639 176.414 177.300 -0.412 0.000 1.325 59 P CA -0.426 62.302 63.100 -0.621 0.000 0.850 59 P CB -0.067 31.156 31.700 -0.794 0.000 1.324 60 W N 1.016 122.331 121.300 0.025 0.000 2.313 60 W HA 0.279 4.934 4.660 -0.009 0.000 0.328 60 W C 0.850 177.397 176.519 0.045 0.000 1.197 60 W CA -1.178 56.186 57.345 0.031 0.000 1.235 60 W CB 0.339 29.822 29.460 0.038 0.000 1.158 60 W HN -0.164 nan 8.180 nan 0.000 0.578 61 N N 3.102 122.018 118.700 0.359 0.000 2.469 61 N HA 0.092 4.826 4.740 -0.010 0.000 0.239 61 N C 0.346 175.978 175.510 0.204 0.000 1.053 61 N CA 0.019 53.197 53.050 0.214 0.000 0.937 61 N CB 0.581 39.158 38.487 0.150 0.000 1.163 61 N HN 0.375 nan 8.380 nan 0.000 0.509 62 M N 1.173 120.915 119.600 0.236 0.000 2.563 62 M HA 0.038 4.512 4.480 -0.010 0.000 0.231 62 M C 0.373 176.797 176.300 0.207 0.000 1.136 62 M CA 0.071 55.538 55.300 0.278 0.000 1.026 62 M CB -0.293 32.568 32.600 0.435 0.000 1.597 62 M HN 0.364 nan 8.290 nan 0.000 0.495 63 D N 1.117 121.618 120.400 0.168 0.000 2.116 63 D HA -0.205 4.429 4.640 -0.010 0.000 0.193 63 D C 1.793 178.186 176.300 0.154 0.000 0.998 63 D CA 1.401 55.494 54.000 0.155 0.000 0.836 63 D CB -0.086 40.814 40.800 0.166 0.000 0.951 63 D HN 0.277 nan 8.370 nan 0.000 0.449 64 M N 0.173 119.859 119.600 0.143 0.000 2.229 64 M HA -0.040 4.434 4.480 -0.010 0.000 0.264 64 M C 1.771 178.155 176.300 0.140 0.000 1.063 64 M CA 0.858 56.272 55.300 0.190 0.000 1.114 64 M CB -0.271 32.403 32.600 0.123 0.000 1.387 64 M HN 0.043 nan 8.290 nan 0.000 0.420 65 L N 0.314 121.573 121.223 0.060 0.000 2.093 65 L HA 0.064 4.398 4.340 -0.010 0.000 0.208 65 L C 2.263 179.004 176.870 -0.214 0.000 1.085 65 L CA 2.076 56.926 54.840 0.017 0.000 0.755 65 L CB -1.233 40.916 42.059 0.150 0.000 0.904 65 L HN 0.311 nan 8.230 nan 0.000 0.435 66 A N -0.655 121.869 122.820 -0.494 0.000 1.902 66 A HA -0.216 4.098 4.320 -0.010 0.000 0.217 66 A C 1.972 179.554 177.584 -0.004 0.000 1.181 66 A CA 1.878 53.457 52.037 -0.763 0.000 0.623 66 A CB -0.833 17.880 19.000 -0.478 0.000 0.818 66 A HN 0.525 nan 8.150 nan 0.000 0.443 67 D N 0.206 120.704 120.400 0.164 0.000 2.097 67 D HA -0.132 4.502 4.640 -0.010 0.000 0.195 67 D C 1.857 178.422 176.300 0.441 0.000 0.989 67 D CA 1.339 55.550 54.000 0.352 0.000 0.827 67 D CB -0.413 40.674 40.800 0.478 0.000 0.966 67 D HN 0.552 nan 8.370 nan 0.000 0.456 68 I N 0.796 121.582 120.570 0.360 0.000 2.226 68 I HA -0.224 3.940 4.170 -0.010 0.000 0.245 68 I C 2.211 178.488 176.117 0.266 0.000 1.100 68 I CA 1.086 62.585 61.300 0.332 0.000 1.374 68 I CB -0.483 37.587 38.000 0.117 0.000 1.057 68 I HN -0.033 nan 8.210 nan 0.000 0.413 69 T N 0.855 115.545 114.554 0.226 0.000 2.821 69 T HA -0.165 4.179 4.350 -0.010 0.000 0.267 69 T C 1.684 176.475 174.700 0.151 0.000 1.046 69 T CA 1.248 63.502 62.100 0.257 0.000 1.139 69 T CB -0.359 68.711 68.868 0.335 0.000 0.871 69 T HN 0.211 nan 8.240 nan 0.000 0.454 70 F N 1.007 120.870 119.950 -0.145 0.000 2.186 70 F HA 0.005 4.526 4.527 -0.010 0.000 0.299 70 F C 2.086 177.869 175.800 -0.029 0.000 1.090 70 F CA 0.152 57.910 58.000 -0.404 0.000 1.307 70 F CB -0.649 38.039 39.000 -0.519 0.000 1.019 70 F HN 0.160 nan 8.300 nan 0.000 0.489 71 Y N 0.586 120.853 120.300 -0.056 0.000 2.181 71 Y HA -0.194 4.351 4.550 -0.008 0.000 0.288 71 Y C 2.511 178.179 175.900 -0.386 0.000 1.146 71 Y CA 1.847 59.684 58.100 -0.438 0.000 1.164 71 Y CB -0.993 36.781 38.460 -1.142 0.000 0.982 71 Y HN 0.007 nan 8.280 nan 0.000 0.515 72 S N -0.110 115.398 115.700 -0.320 0.000 2.419 72 S HA -0.194 4.270 4.470 -0.010 0.000 0.233 72 S C 1.932 176.363 174.600 -0.282 0.000 1.016 72 S CA 1.316 59.353 58.200 -0.272 0.000 0.974 72 S CB -0.301 62.922 63.200 0.039 0.000 0.786 72 S HN 0.678 nan 8.310 nan 0.000 0.492 73 E N 0.696 120.737 120.200 -0.264 0.000 2.076 73 E HA -0.078 4.267 4.350 -0.010 0.000 0.190 73 E C 1.871 178.234 176.600 -0.395 0.000 0.979 73 E CA 0.877 57.124 56.400 -0.256 0.000 0.807 73 E CB 0.056 29.640 29.700 -0.194 0.000 0.761 73 E HN 0.272 nan 8.360 nan 0.000 0.454 74 V N 0.956 120.542 119.914 -0.548 0.000 2.283 74 V HA -0.138 3.977 4.120 -0.010 0.000 0.243 74 V C 1.082 176.758 176.094 -0.698 0.000 1.039 74 V CA 1.355 63.314 62.300 -0.568 0.000 1.016 74 V CB -0.278 31.262 31.823 -0.472 0.000 0.650 74 V HN 0.226 nan 8.190 nan 0.000 0.449 75 E N 0.883 120.716 120.200 -0.612 0.000 2.217 75 E HA 0.071 4.415 4.350 -0.010 0.000 0.279 75 E C 0.826 177.149 176.600 -0.461 0.000 1.068 75 E CA 0.108 56.178 56.400 -0.550 0.000 0.882 75 E CB 0.745 30.021 29.700 -0.707 0.000 1.039 75 E HN 0.113 nan 8.360 nan 0.000 0.418 76 K N 4.074 124.262 120.400 -0.353 0.000 2.334 76 K HA 0.128 4.443 4.320 -0.010 0.000 0.195 76 K C 0.870 177.471 176.600 0.002 0.000 1.045 76 K CA 0.387 56.587 56.287 -0.144 0.000 1.004 76 K CB 0.301 32.763 32.500 -0.063 0.000 0.837 76 K HN 0.437 nan 8.250 nan 0.000 0.510 77 R N 0.575 121.132 120.500 0.096 0.000 2.317 77 R HA 0.153 4.487 4.340 -0.010 0.000 0.208 77 R C 0.661 176.992 176.300 0.051 0.000 0.914 77 R CA 0.317 56.477 56.100 0.099 0.000 1.060 77 R CB 0.563 30.955 30.300 0.154 0.000 1.015 77 R HN 0.165 nan 8.270 nan 0.000 0.498 78 G N 0.567 109.363 108.800 -0.007 0.000 2.345 78 G HA2 0.137 4.091 3.960 -0.010 0.000 0.285 78 G HA3 0.137 4.091 3.960 -0.010 0.000 0.285 78 G C -2.060 172.852 174.900 0.020 0.000 1.297 78 G CA -0.901 44.211 45.100 0.019 0.000 0.875 78 G HN 0.072 nan 8.290 nan 0.000 0.506 79 F N 0.998 120.925 119.950 -0.039 0.000 2.617 79 F HA 0.737 5.258 4.527 -0.010 0.000 0.325 79 F C -1.021 174.895 175.800 0.193 0.000 1.179 79 F CA -0.580 57.440 58.000 0.034 0.000 0.965 79 F CB 2.091 41.104 39.000 0.021 0.000 1.232 79 F HN 0.810 nan 8.300 nan 0.000 0.461 80 H N 4.384 123.298 119.070 -0.261 0.000 3.017 80 H HA 0.812 5.362 4.556 -0.009 0.000 0.340 80 H C -1.855 173.336 175.328 -0.228 0.000 1.014 80 H CA -0.199 55.743 56.048 -0.177 0.000 1.341 80 H CB 1.631 31.261 29.762 -0.220 0.000 1.739 80 H HN 0.897 nan 8.280 nan 0.000 0.506 81 A N 3.361 125.874 122.820 -0.512 0.000 2.539 81 A HA 0.564 4.878 4.320 -0.010 0.000 0.296 81 A C -1.859 175.700 177.584 -0.043 0.000 1.073 81 A CA -0.788 51.125 52.037 -0.207 0.000 0.700 81 A CB 1.350 20.350 19.000 0.000 0.000 1.296 81 A HN 0.456 nan 8.150 nan 0.000 0.405 82 W N 1.112 122.372 121.300 -0.067 0.000 2.529 82 W HA 0.501 5.158 4.660 -0.006 0.000 0.321 82 W C -0.288 176.143 176.519 -0.147 0.000 1.047 82 W CA -0.992 56.308 57.345 -0.074 0.000 1.216 82 W CB 1.621 31.096 29.460 0.026 0.000 1.357 82 W HN 0.561 nan 8.180 nan 0.000 0.489 83 L N 5.405 126.663 121.223 0.059 0.000 2.556 83 L HA 0.170 4.504 4.340 -0.010 0.000 0.245 83 L C -0.030 176.760 176.870 -0.133 0.000 1.174 83 L CA -0.513 54.258 54.840 -0.114 0.000 1.117 83 L CB -0.326 41.683 42.059 -0.084 0.000 1.409 83 L HN 0.411 nan 8.230 nan 0.000 0.411 84 K N 2.706 123.029 120.400 -0.128 0.000 6.281 84 K HA -0.156 4.158 4.320 -0.010 0.000 0.629 84 K C 0.663 177.184 176.600 -0.132 0.000 1.517 84 K CA 0.893 57.105 56.287 -0.124 0.000 1.607 84 K CB -1.217 31.194 32.500 -0.148 0.000 1.837 84 K HN 0.875 nan 8.250 nan 0.000 0.354 85 G N 2.210 110.921 108.800 -0.150 0.000 2.934 85 G HA2 -0.378 3.576 3.960 -0.010 0.000 0.231 85 G HA3 -0.378 3.576 3.960 -0.010 0.000 0.231 85 G C 0.001 174.517 174.900 -0.640 0.000 1.235 85 G CA 0.675 45.548 45.100 -0.378 0.000 0.812 85 G HN 0.707 nan 8.290 nan 0.000 0.521 86 D N 1.222 121.397 120.400 -0.374 0.000 2.229 86 D HA 0.510 5.144 4.640 -0.010 0.000 0.249 86 D C 0.318 176.505 176.300 -0.190 0.000 1.027 86 D CA -0.687 53.115 54.000 -0.329 0.000 0.923 86 D CB 0.485 41.186 40.800 -0.165 0.000 1.174 86 D HN 0.188 nan 8.370 nan 0.000 0.443 87 N N 0.084 118.726 118.700 -0.096 0.000 2.447 87 N HA 0.386 5.121 4.740 -0.010 0.000 0.263 87 N C -0.814 174.758 175.510 0.104 0.000 1.226 87 N CA 0.134 53.264 53.050 0.132 0.000 0.906 87 N CB 0.538 39.118 38.487 0.155 0.000 1.060 87 N HN 0.373 nan 8.380 nan 0.000 0.468 88 A N 1.270 124.171 122.820 0.135 0.000 2.386 88 A HA 0.622 4.937 4.320 -0.010 0.000 0.311 88 A C 0.346 178.074 177.584 0.241 0.000 1.068 88 A CA -0.804 51.322 52.037 0.148 0.000 0.743 88 A CB 0.661 19.734 19.000 0.122 0.000 1.258 88 A HN 0.618 nan 8.150 nan 0.000 0.429 89 T N -1.518 113.184 114.554 0.247 0.000 2.788 89 T HA 0.222 4.566 4.350 -0.010 0.000 0.280 89 T C 0.929 175.877 174.700 0.412 0.000 0.984 89 T CA 0.221 62.515 62.100 0.324 0.000 0.972 89 T CB 0.369 69.375 68.868 0.230 0.000 1.039 89 T HN 0.840 nan 8.240 nan 0.000 0.530 90 W N 1.167 122.513 121.300 0.076 0.000 2.317 90 W HA -0.130 4.525 4.660 -0.009 0.000 0.318 90 W C 2.830 179.444 176.519 0.158 0.000 1.227 90 W CA 1.657 58.909 57.345 -0.155 0.000 1.269 90 W CB -0.252 28.898 29.460 -0.518 0.000 1.155 90 W HN 0.797 nan 8.180 nan 0.000 0.484 91 R N 0.421 121.069 120.500 0.247 0.000 2.091 91 R HA -0.205 4.130 4.340 -0.010 0.000 0.238 91 R C 2.102 178.445 176.300 0.073 0.000 1.136 91 R CA 2.184 58.330 56.100 0.075 0.000 0.959 91 R CB -0.516 29.872 30.300 0.146 0.000 0.856 91 R HN 0.333 nan 8.270 nan 0.000 0.437 92 E N -0.364 119.911 120.200 0.125 0.000 2.150 92 E HA -0.132 4.212 4.350 -0.010 0.000 0.193 92 E C 1.955 178.632 176.600 0.128 0.000 0.985 92 E CA 1.268 57.737 56.400 0.115 0.000 0.814 92 E CB 0.096 29.866 29.700 0.117 0.000 0.752 92 E HN 0.181 nan 8.360 nan 0.000 0.466 93 V N 0.730 120.734 119.914 0.150 0.000 2.515 93 V HA -0.215 3.899 4.120 -0.010 0.000 0.250 93 V C 1.737 177.874 176.094 0.070 0.000 1.058 93 V CA 1.809 64.202 62.300 0.154 0.000 1.064 93 V CB -0.538 31.449 31.823 0.275 0.000 0.675 93 V HN 0.261 nan 8.190 nan 0.000 0.461 94 H N -1.065 117.974 119.070 -0.052 0.000 2.428 94 H HA -0.055 4.495 4.556 -0.009 0.000 0.296 94 H C 2.177 177.471 175.328 -0.057 0.000 1.062 94 H CA 1.490 57.456 56.048 -0.136 0.000 1.350 94 H CB 0.106 29.624 29.762 -0.407 0.000 1.403 94 H HN 0.201 nan 8.280 nan 0.000 0.533 95 V N 0.212 120.180 119.914 0.089 0.000 2.307 95 V HA -0.296 3.819 4.120 -0.010 0.000 0.245 95 V C 1.999 178.126 176.094 0.054 0.000 1.045 95 V CA 1.986 64.319 62.300 0.054 0.000 1.024 95 V CB -0.606 31.251 31.823 0.057 0.000 0.651 95 V HN 0.511 nan 8.190 nan 0.000 0.449 96 Y N 1.568 121.857 120.300 -0.018 0.000 2.207 96 Y HA -0.249 4.294 4.550 -0.011 0.000 0.287 96 Y C 2.294 178.172 175.900 -0.036 0.000 1.156 96 Y CA 1.594 59.676 58.100 -0.030 0.000 1.182 96 Y CB -0.559 37.886 38.460 -0.025 0.000 0.979 96 Y HN 0.152 nan 8.280 nan 0.000 0.521 97 A N 0.660 123.429 122.820 -0.085 0.000 1.877 97 A HA -0.154 4.160 4.320 -0.010 0.000 0.216 97 A C 2.376 179.849 177.584 -0.184 0.000 1.186 97 A CA 1.813 53.755 52.037 -0.159 0.000 0.620 97 A CB -1.143 17.845 19.000 -0.021 0.000 0.822 97 A HN 0.573 nan 8.150 nan 0.000 0.443 98 L N -1.242 119.907 121.223 -0.124 0.000 2.046 98 L HA -0.186 4.148 4.340 -0.010 0.000 0.208 98 L C 2.854 179.576 176.870 -0.246 0.000 1.077 98 L CA 1.646 56.390 54.840 -0.160 0.000 0.747 98 L CB -0.474 41.519 42.059 -0.109 0.000 0.896 98 L HN 0.476 nan 8.230 nan 0.000 0.432 99 R N 0.956 121.321 120.500 -0.225 0.000 2.094 99 R HA -0.208 4.127 4.340 -0.010 0.000 0.239 99 R C 2.093 178.224 176.300 -0.281 0.000 1.137 99 R CA 2.138 58.100 56.100 -0.230 0.000 0.943 99 R CB -0.357 29.835 30.300 -0.178 0.000 0.850 99 R HN 0.515 nan 8.270 nan 0.000 0.433 100 I N -2.207 118.144 120.570 -0.365 0.000 3.735 100 I HA 0.039 4.203 4.170 -0.010 0.000 0.310 100 I C 1.390 177.379 176.117 -0.214 0.000 1.270 100 I CA 0.366 61.480 61.300 -0.310 0.000 1.207 100 I CB 0.038 37.779 38.000 -0.431 0.000 1.013 100 I HN 0.120 nan 8.210 nan 0.000 0.452 101 M N 1.370 120.820 119.600 -0.250 0.000 2.476 101 M HA -0.067 4.407 4.480 -0.010 0.000 0.262 101 M C 2.018 178.257 176.300 -0.101 0.000 1.079 101 M CA 1.753 56.950 55.300 -0.171 0.000 1.104 101 M CB -0.377 32.040 32.600 -0.306 0.000 1.409 101 M HN 0.534 nan 8.290 nan 0.000 0.467 102 T N -2.100 112.315 114.554 -0.231 0.000 3.113 102 T HA 0.079 4.423 4.350 -0.010 0.000 0.256 102 T C 0.511 175.280 174.700 0.115 0.000 1.131 102 T CA 0.190 62.261 62.100 -0.048 0.000 1.074 102 T CB -0.104 68.661 68.868 -0.172 0.000 0.944 102 T HN 0.258 nan 8.240 nan 0.000 0.516 103 K N 2.104 122.534 120.400 0.050 0.000 2.182 103 K HA 0.334 4.649 4.320 -0.010 0.000 0.262 103 K C -1.966 174.676 176.600 0.071 0.000 0.957 103 K CA -2.469 53.849 56.287 0.051 0.000 0.842 103 K CB 2.049 34.551 32.500 0.003 0.000 1.099 103 K HN -0.138 nan 8.250 nan 0.000 0.438 104 P HA -0.139 nan 4.420 nan 0.000 0.225 104 P C -0.156 177.175 177.300 0.052 0.000 1.156 104 P CA 0.832 63.973 63.100 0.068 0.000 0.787 104 P CB 0.144 31.878 31.700 0.056 0.000 0.802 105 N N 0.217 118.939 118.700 0.037 0.000 2.530 105 N HA 0.111 4.845 4.740 -0.010 0.000 0.273 105 N C -0.824 174.704 175.510 0.030 0.000 1.173 105 N CA 0.421 53.489 53.050 0.029 0.000 0.967 105 N CB 0.295 38.792 38.487 0.016 0.000 1.109 105 N HN -0.227 nan 8.380 nan 0.000 0.453 106 T N 3.179 117.756 114.554 0.038 0.000 2.861 106 T HA 0.382 4.727 4.350 -0.010 0.000 0.287 106 T C -0.339 174.378 174.700 0.028 0.000 1.003 106 T CA -0.591 61.537 62.100 0.047 0.000 0.977 106 T CB 0.571 69.494 68.868 0.092 0.000 0.996 106 T HN 0.306 nan 8.240 nan 0.000 0.448 107 L N 3.182 124.395 121.223 -0.016 0.000 2.349 107 L HA 0.421 4.755 4.340 -0.010 0.000 0.275 107 L C 0.385 177.187 176.870 -0.114 0.000 1.115 107 L CA -0.785 53.999 54.840 -0.093 0.000 0.820 107 L CB 0.497 42.444 42.059 -0.187 0.000 1.135 107 L HN 0.534 nan 8.230 nan 0.000 0.445 108 D N 0.982 121.345 120.400 -0.061 0.000 2.423 108 D HA 0.323 4.957 4.640 -0.010 0.000 0.255 108 D C -0.792 175.411 176.300 -0.162 0.000 1.174 108 D CA -0.084 53.955 54.000 0.065 0.000 1.008 108 D CB 1.085 42.011 40.800 0.211 0.000 1.101 108 D HN 0.214 nan 8.370 nan 0.000 0.516 109 W N 0.049 121.286 121.300 -0.104 0.000 2.639 109 W HA 0.474 5.131 4.660 -0.006 0.000 0.347 109 W C -0.002 176.534 176.519 0.028 0.000 1.067 109 W CA -0.455 56.799 57.345 -0.151 0.000 1.218 109 W CB 1.252 30.471 29.460 -0.403 0.000 1.393 109 W HN 0.240 nan 8.180 nan 0.000 0.557 110 S N 0.750 116.610 115.700 0.266 0.000 2.547 110 S HA 0.558 5.022 4.470 -0.010 0.000 0.270 110 S C -1.088 173.608 174.600 0.161 0.000 1.150 110 S CA -1.313 57.004 58.200 0.195 0.000 0.850 110 S CB 1.711 64.978 63.200 0.112 0.000 1.118 110 S HN 0.576 nan 8.310 nan 0.000 0.461 111 R N 1.365 121.940 120.500 0.125 0.000 2.537 111 R HA 0.538 4.872 4.340 -0.010 0.000 0.280 111 R C 0.085 176.410 176.300 0.041 0.000 1.058 111 R CA -0.252 55.897 56.100 0.082 0.000 1.057 111 R CB 0.002 30.343 30.300 0.069 0.000 0.973 111 R HN 0.782 nan 8.270 nan 0.000 0.438 112 I N 0.000 120.572 120.570 0.004 0.000 2.984 112 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 112 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 112 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494