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 1t1v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGLRVYSTS VTGSREIKSQ QSEVTRILDG KRIQYQLVDI SQDNALRDEM DATA SEQUENCE RTLAGNPKAT PPQIVNGNHY CGDYELFVEA VEQDTLQEFL KLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 S N 1.485 117.203 115.700 0.030 0.000 2.527 2 S HA 0.420 4.887 4.470 -0.006 0.000 0.227 2 S C 1.109 175.729 174.600 0.033 0.000 1.059 2 S CA 1.158 59.381 58.200 0.039 0.000 0.919 2 S CB 0.409 63.649 63.200 0.066 0.000 0.805 2 S HN 1.327 nan 8.310 nan 0.000 0.500 3 G N 1.054 109.874 108.800 0.034 0.000 2.225 3 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.254 3 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.254 3 G C 0.087 175.014 174.900 0.046 0.000 0.988 3 G CA 0.136 45.257 45.100 0.035 0.000 0.625 3 G HN 0.443 nan 8.290 nan 0.000 0.527 4 L N 1.215 122.474 121.223 0.061 0.000 2.410 4 L HA 0.478 4.814 4.340 -0.006 0.000 0.273 4 L C 0.966 177.893 176.870 0.095 0.000 1.152 4 L CA -0.079 54.808 54.840 0.080 0.000 0.855 4 L CB 0.556 42.682 42.059 0.112 0.000 1.129 4 L HN 0.210 nan 8.230 nan 0.000 0.463 5 R N 2.932 123.471 120.500 0.065 0.000 2.686 5 R HA 0.633 4.969 4.340 -0.006 0.000 0.286 5 R C -1.434 174.863 176.300 -0.005 0.000 0.969 5 R CA -0.886 55.214 56.100 0.000 0.000 0.898 5 R CB 2.482 32.709 30.300 -0.121 0.000 1.183 5 R HN 0.262 nan 8.270 nan 0.000 0.456 6 V N 3.707 123.611 119.914 -0.017 0.000 2.378 6 V HA 0.279 4.396 4.120 -0.006 0.000 0.288 6 V C -0.875 175.179 176.094 -0.066 0.000 1.016 6 V CA -0.871 61.421 62.300 -0.013 0.000 0.840 6 V CB 0.893 32.671 31.823 -0.076 0.000 0.994 6 V HN 0.578 nan 8.190 nan 0.000 0.431 7 Y N 3.359 123.693 120.300 0.057 0.000 2.377 7 Y HA 0.496 5.041 4.550 -0.009 0.000 0.330 7 Y C 1.005 176.926 175.900 0.036 0.000 1.108 7 Y CA 0.376 58.509 58.100 0.054 0.000 1.308 7 Y CB 1.307 39.804 38.460 0.062 0.000 1.216 7 Y HN 0.777 nan 8.280 nan 0.000 0.518 8 S N 0.876 116.662 115.700 0.142 0.000 2.671 8 S HA 0.766 5.233 4.470 -0.006 0.000 0.277 8 S C -0.843 173.804 174.600 0.077 0.000 1.165 8 S CA -0.898 57.352 58.200 0.084 0.000 0.822 8 S CB 2.148 65.379 63.200 0.051 0.000 1.150 8 S HN 0.555 nan 8.310 nan 0.000 0.479 9 T N -0.060 114.523 114.554 0.049 0.000 2.912 9 T HA 0.579 4.926 4.350 -0.006 0.000 0.299 9 T C 0.660 175.374 174.700 0.023 0.000 1.052 9 T CA 0.050 62.173 62.100 0.038 0.000 0.996 9 T CB 1.552 70.440 68.868 0.034 0.000 1.070 9 T HN 1.149 nan 8.240 nan 0.000 0.465 10 S N 2.396 118.108 115.700 0.020 0.000 2.535 10 S HA 0.320 4.786 4.470 -0.006 0.000 0.214 10 S C 0.138 174.743 174.600 0.009 0.000 0.980 10 S CA -0.191 58.017 58.200 0.013 0.000 0.907 10 S CB 0.185 63.392 63.200 0.012 0.000 0.790 10 S HN 0.487 nan 8.310 nan 0.000 0.510 11 V N 1.432 121.353 119.914 0.010 0.000 2.509 11 V HA 0.701 4.817 4.120 -0.006 0.000 0.289 11 V C -0.588 175.509 176.094 0.006 0.000 1.026 11 V CA -0.178 62.126 62.300 0.007 0.000 0.872 11 V CB 1.186 33.013 31.823 0.008 0.000 1.017 11 V HN 0.425 nan 8.190 nan 0.000 0.436 12 T N 2.440 116.996 114.554 0.002 0.000 2.942 12 T HA 0.541 4.888 4.350 -0.006 0.000 0.327 12 T C 0.706 175.403 174.700 -0.005 0.000 1.360 12 T CA 0.410 62.509 62.100 -0.001 0.000 1.055 12 T CB 1.900 70.766 68.868 -0.003 0.000 1.261 12 T HN 0.719 nan 8.240 nan 0.000 0.485 13 G N 1.282 110.079 108.800 -0.005 0.000 3.141 13 G HA2 0.286 4.242 3.960 -0.006 0.000 0.218 13 G HA3 0.286 4.242 3.960 -0.006 0.000 0.218 13 G C 0.454 175.347 174.900 -0.011 0.000 1.170 13 G CA 0.209 45.304 45.100 -0.007 0.000 0.769 13 G HN 0.760 nan 8.290 nan 0.000 0.546 14 S N -0.070 115.621 115.700 -0.015 0.000 2.430 14 S HA 0.331 4.798 4.470 -0.006 0.000 0.289 14 S C 1.428 176.010 174.600 -0.029 0.000 1.143 14 S CA -0.627 57.561 58.200 -0.021 0.000 1.067 14 S CB 1.434 64.620 63.200 -0.023 0.000 0.964 14 S HN 0.308 nan 8.310 nan 0.000 0.485 15 R N 3.721 124.203 120.500 -0.031 0.000 2.120 15 R HA -0.058 4.278 4.340 -0.006 0.000 0.234 15 R C 1.551 177.815 176.300 -0.059 0.000 1.123 15 R CA 2.103 58.181 56.100 -0.037 0.000 0.975 15 R CB -0.172 30.111 30.300 -0.029 0.000 0.866 15 R HN 0.754 nan 8.270 nan 0.000 0.446 16 E N -0.126 120.034 120.200 -0.067 0.000 2.072 16 E HA -0.126 4.221 4.350 -0.006 0.000 0.191 16 E C 1.865 178.383 176.600 -0.138 0.000 0.985 16 E CA 1.593 57.929 56.400 -0.107 0.000 0.801 16 E CB -0.161 29.485 29.700 -0.092 0.000 0.750 16 E HN 0.350 nan 8.360 nan 0.000 0.452 17 I N 1.013 121.528 120.570 -0.092 0.000 2.202 17 I HA -0.272 3.895 4.170 -0.006 0.000 0.242 17 I C 2.157 178.224 176.117 -0.083 0.000 1.091 17 I CA 1.169 62.419 61.300 -0.084 0.000 1.368 17 I CB -0.205 37.771 38.000 -0.041 0.000 1.058 17 I HN 0.021 nan 8.210 nan 0.000 0.410 18 K N 0.128 120.491 120.400 -0.062 0.000 2.032 18 K HA -0.200 4.117 4.320 -0.006 0.000 0.209 18 K C 2.398 178.959 176.600 -0.065 0.000 1.048 18 K CA 1.839 58.096 56.287 -0.048 0.000 0.927 18 K CB -0.297 32.183 32.500 -0.033 0.000 0.712 18 K HN 0.184 nan 8.250 nan 0.000 0.441 19 S N 0.855 116.501 115.700 -0.091 0.000 2.355 19 S HA -0.167 4.299 4.470 -0.006 0.000 0.222 19 S C 1.971 176.482 174.600 -0.148 0.000 1.031 19 S CA 1.242 59.382 58.200 -0.100 0.000 0.993 19 S CB -0.007 63.128 63.200 -0.108 0.000 0.859 19 S HN 0.266 nan 8.310 nan 0.000 0.453 20 Q N 0.457 120.095 119.800 -0.269 0.000 2.046 20 Q HA -0.176 4.160 4.340 -0.006 0.000 0.200 20 Q C 2.517 178.433 176.000 -0.141 0.000 0.975 20 Q CA 1.648 57.194 55.803 -0.428 0.000 0.836 20 Q CB -0.277 28.044 28.738 -0.694 0.000 0.896 20 Q HN 0.838 nan 8.270 nan 0.000 0.428 21 Q N -0.152 119.587 119.800 -0.103 0.000 2.167 21 Q HA -0.109 4.228 4.340 -0.006 0.000 0.202 21 Q C 2.025 177.993 176.000 -0.053 0.000 0.970 21 Q CA 1.599 57.364 55.803 -0.063 0.000 0.855 21 Q CB -0.252 28.467 28.738 -0.031 0.000 0.911 21 Q HN 0.069 nan 8.270 nan 0.000 0.438 22 S N 0.634 116.312 115.700 -0.037 0.000 2.355 22 S HA -0.203 4.263 4.470 -0.006 0.000 0.222 22 S C 1.868 176.467 174.600 -0.002 0.000 1.031 22 S CA 1.306 59.499 58.200 -0.011 0.000 0.993 22 S CB -0.182 63.014 63.200 -0.006 0.000 0.859 22 S HN 0.599 nan 8.310 nan 0.000 0.453 23 E N 0.042 120.250 120.200 0.014 0.000 2.051 23 E HA -0.118 4.228 4.350 -0.006 0.000 0.192 23 E C 2.000 178.611 176.600 0.019 0.000 0.991 23 E CA 1.487 57.928 56.400 0.069 0.000 0.799 23 E CB -0.141 29.665 29.700 0.177 0.000 0.748 23 E HN 0.380 nan 8.360 nan 0.000 0.449 24 V N 1.093 120.938 119.914 -0.116 0.000 2.231 24 V HA -0.347 3.769 4.120 -0.006 0.000 0.248 24 V C 2.759 178.656 176.094 -0.329 0.000 1.054 24 V CA 2.512 64.507 62.300 -0.508 0.000 1.015 24 V CB -1.201 30.205 31.823 -0.695 0.000 0.638 24 V HN 0.615 nan 8.190 nan 0.000 0.444 25 T N -1.650 112.780 114.554 -0.206 0.000 2.867 25 T HA -0.216 4.131 4.350 -0.006 0.000 0.268 25 T C 1.954 176.675 174.700 0.034 0.000 1.057 25 T CA 1.318 63.344 62.100 -0.123 0.000 1.136 25 T CB -0.310 68.584 68.868 0.044 0.000 0.874 25 T HN 0.266 nan 8.240 nan 0.000 0.466 26 R N 0.689 121.215 120.500 0.042 0.000 2.092 26 R HA 0.320 4.656 4.340 -0.006 0.000 0.231 26 R C 2.340 178.691 176.300 0.084 0.000 1.119 26 R CA 0.930 57.072 56.100 0.069 0.000 0.970 26 R CB -0.755 29.578 30.300 0.056 0.000 0.864 26 R HN 0.492 nan 8.270 nan 0.000 0.440 27 I N -0.068 120.562 120.570 0.101 0.000 2.252 27 I HA -0.259 3.908 4.170 -0.006 0.000 0.245 27 I C 1.861 178.069 176.117 0.151 0.000 1.102 27 I CA 1.123 62.513 61.300 0.150 0.000 1.385 27 I CB -0.200 37.966 38.000 0.276 0.000 1.064 27 I HN 0.100 nan 8.210 nan 0.000 0.414 28 L N 0.200 121.509 121.223 0.144 0.000 2.046 28 L HA -0.249 4.088 4.340 -0.006 0.000 0.208 28 L C 2.117 179.090 176.870 0.172 0.000 1.077 28 L CA 1.306 56.222 54.840 0.127 0.000 0.747 28 L CB -0.748 41.262 42.059 -0.081 0.000 0.896 28 L HN 0.279 nan 8.230 nan 0.000 0.432 29 D N 0.100 120.612 120.400 0.186 0.000 2.117 29 D HA -0.127 4.509 4.640 -0.006 0.000 0.198 29 D C 2.137 178.498 176.300 0.102 0.000 0.982 29 D CA 1.413 55.511 54.000 0.164 0.000 0.828 29 D CB -0.413 40.473 40.800 0.143 0.000 0.967 29 D HN 0.322 nan 8.370 nan 0.000 0.464 30 G N 0.732 109.584 108.800 0.087 0.000 2.469 30 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.220 30 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.220 30 G C 1.472 176.405 174.900 0.054 0.000 1.136 30 G CA 0.665 45.802 45.100 0.061 0.000 0.759 30 G HN 0.287 nan 8.290 nan 0.000 0.562 31 K N -0.387 120.052 120.400 0.065 0.000 2.404 31 K HA 0.203 4.520 4.320 -0.006 0.000 0.194 31 K C 0.625 177.261 176.600 0.060 0.000 1.023 31 K CA -0.329 55.990 56.287 0.053 0.000 1.094 31 K CB 0.321 32.850 32.500 0.048 0.000 0.841 31 K HN 0.117 nan 8.250 nan 0.000 0.523 32 R N 0.593 121.138 120.500 0.075 0.000 3.651 32 R HA -0.163 4.174 4.340 -0.006 0.000 0.292 32 R C -0.708 175.644 176.300 0.087 0.000 1.161 32 R CA 0.486 56.629 56.100 0.071 0.000 0.787 32 R CB -2.347 27.979 30.300 0.044 0.000 1.249 32 R HN 0.231 nan 8.270 nan 0.000 0.476 33 I N 2.940 123.588 120.570 0.129 0.000 2.325 33 I HA 0.046 4.213 4.170 -0.006 0.000 0.291 33 I C 1.194 177.456 176.117 0.241 0.000 1.019 33 I CA -0.510 60.881 61.300 0.153 0.000 1.302 33 I CB 1.097 39.185 38.000 0.147 0.000 1.401 33 I HN 0.024 nan 8.210 nan 0.000 0.485 34 Q N 8.071 127.967 119.800 0.161 0.000 2.327 34 Q HA 0.277 4.613 4.340 -0.006 0.000 0.254 34 Q C -1.332 174.800 176.000 0.221 0.000 0.952 34 Q CA -0.205 55.663 55.803 0.108 0.000 0.884 34 Q CB 1.059 29.817 28.738 0.035 0.000 1.224 34 Q HN 0.619 nan 8.270 nan 0.000 0.422 35 Y N -2.194 118.109 120.300 0.005 0.000 2.592 35 Y HA 0.387 4.931 4.550 -0.009 0.000 0.334 35 Y C -1.046 174.840 175.900 -0.023 0.000 1.136 35 Y CA -1.301 56.797 58.100 -0.004 0.000 1.042 35 Y CB 1.211 39.673 38.460 0.004 0.000 1.325 35 Y HN 0.651 nan 8.280 nan 0.000 0.457 36 Q N 2.379 122.202 119.800 0.038 0.000 2.279 36 Q HA 0.464 4.801 4.340 -0.006 0.000 0.256 36 Q C -1.680 174.334 176.000 0.023 0.000 0.937 36 Q CA -0.905 54.871 55.803 -0.045 0.000 0.933 36 Q CB 1.280 29.992 28.738 -0.042 0.000 1.189 36 Q HN 0.823 nan 8.270 nan 0.000 0.417 37 L N 5.617 126.824 121.223 -0.026 0.000 2.260 37 L HA 0.339 4.675 4.340 -0.006 0.000 0.289 37 L C -1.296 175.544 176.870 -0.051 0.000 1.057 37 L CA -0.208 54.652 54.840 0.034 0.000 0.811 37 L CB 1.360 43.448 42.059 0.048 0.000 1.184 37 L HN 0.433 nan 8.230 nan 0.000 0.429 38 V N 4.362 124.205 119.914 -0.118 0.000 2.394 38 V HA 0.341 4.457 4.120 -0.006 0.000 0.282 38 V C -0.489 175.575 176.094 -0.049 0.000 1.031 38 V CA -0.683 61.525 62.300 -0.153 0.000 0.881 38 V CB 1.501 33.075 31.823 -0.415 0.000 0.982 38 V HN 0.697 nan 8.190 nan 0.000 0.451 39 D N 4.171 124.571 120.400 -0.001 0.000 2.392 39 D HA 0.290 4.927 4.640 -0.006 0.000 0.228 39 D C 0.998 177.333 176.300 0.060 0.000 1.074 39 D CA -0.564 53.455 54.000 0.033 0.000 0.838 39 D CB 1.301 42.112 40.800 0.018 0.000 1.067 39 D HN 0.545 nan 8.370 nan 0.000 0.511 40 I N 1.300 121.926 120.570 0.095 0.000 3.111 40 I HA -0.041 4.126 4.170 -0.006 0.000 0.272 40 I C 1.412 177.566 176.117 0.062 0.000 1.268 40 I CA 0.422 61.785 61.300 0.105 0.000 1.467 40 I CB -0.199 37.878 38.000 0.128 0.000 1.087 40 I HN 0.212 nan 8.210 nan 0.000 0.467 41 S N 0.312 116.039 115.700 0.046 0.000 2.515 41 S HA -0.044 4.422 4.470 -0.006 0.000 0.231 41 S C 1.828 176.443 174.600 0.026 0.000 0.987 41 S CA 0.284 58.502 58.200 0.031 0.000 0.936 41 S CB -0.320 62.894 63.200 0.024 0.000 0.766 41 S HN 0.540 nan 8.310 nan 0.000 0.528 42 Q N 1.612 121.429 119.800 0.029 0.000 2.245 42 Q HA 0.107 4.443 4.340 -0.006 0.000 0.201 42 Q C 0.080 176.094 176.000 0.024 0.000 0.955 42 Q CA 1.084 56.901 55.803 0.023 0.000 0.870 42 Q CB -0.220 28.531 28.738 0.021 0.000 0.945 42 Q HN 0.958 nan 8.270 nan 0.000 0.461 43 D N -2.505 117.915 120.400 0.032 0.000 2.766 43 D HA 0.001 4.638 4.640 -0.006 0.000 0.244 43 D C -0.616 175.705 176.300 0.034 0.000 1.198 43 D CA -0.435 53.583 54.000 0.029 0.000 0.739 43 D CB -0.188 40.627 40.800 0.025 0.000 1.379 43 D HN -0.171 nan 8.370 nan 0.000 0.437 44 N N -0.047 118.667 118.700 0.024 0.000 2.381 44 N HA -0.011 4.726 4.740 -0.006 0.000 0.182 44 N C 1.754 177.276 175.510 0.021 0.000 1.025 44 N CA 0.982 54.044 53.050 0.020 0.000 0.888 44 N CB 0.092 38.586 38.487 0.011 0.000 0.965 44 N HN 0.519 nan 8.380 nan 0.000 0.438 45 A N 0.888 123.723 122.820 0.025 0.000 2.019 45 A HA -0.064 4.252 4.320 -0.006 0.000 0.219 45 A C 2.048 179.658 177.584 0.043 0.000 1.164 45 A CA 0.906 52.958 52.037 0.026 0.000 0.644 45 A CB -0.402 18.614 19.000 0.026 0.000 0.805 45 A HN 0.187 nan 8.150 nan 0.000 0.449 46 L N -1.420 119.843 121.223 0.067 0.000 2.095 46 L HA -0.074 4.263 4.340 -0.006 0.000 0.204 46 L C 2.712 179.639 176.870 0.096 0.000 1.080 46 L CA 1.371 56.286 54.840 0.126 0.000 0.759 46 L CB -0.447 41.706 42.059 0.158 0.000 0.914 46 L HN 0.419 nan 8.230 nan 0.000 0.439 47 R N 0.410 120.944 120.500 0.056 0.000 2.091 47 R HA -0.201 4.136 4.340 -0.006 0.000 0.238 47 R C 1.844 178.116 176.300 -0.046 0.000 1.136 47 R CA 1.956 58.060 56.100 0.006 0.000 0.959 47 R CB -0.164 30.143 30.300 0.011 0.000 0.856 47 R HN 0.316 nan 8.270 nan 0.000 0.437 48 D N 0.176 120.560 120.400 -0.026 0.000 2.104 48 D HA -0.218 4.419 4.640 -0.006 0.000 0.194 48 D C 1.690 177.949 176.300 -0.069 0.000 0.994 48 D CA 1.473 55.449 54.000 -0.041 0.000 0.830 48 D CB -0.251 40.537 40.800 -0.019 0.000 0.959 48 D HN 0.468 nan 8.370 nan 0.000 0.452 49 E N 0.155 120.324 120.200 -0.053 0.000 2.051 49 E HA -0.183 4.164 4.350 -0.006 0.000 0.192 49 E C 2.140 178.608 176.600 -0.220 0.000 0.991 49 E CA 0.708 57.066 56.400 -0.070 0.000 0.799 49 E CB -0.147 29.575 29.700 0.037 0.000 0.748 49 E HN 0.178 nan 8.360 nan 0.000 0.449 50 M N 0.220 119.577 119.600 -0.404 0.000 2.108 50 M HA -0.199 4.277 4.480 -0.006 0.000 0.261 50 M C 2.221 178.303 176.300 -0.362 0.000 1.066 50 M CA 1.614 56.498 55.300 -0.693 0.000 1.107 50 M CB 0.002 32.170 32.600 -0.720 0.000 1.356 50 M HN 0.017 nan 8.290 nan 0.000 0.406 51 R N -1.264 119.096 120.500 -0.234 0.000 2.090 51 R HA -0.093 4.243 4.340 -0.006 0.000 0.228 51 R C 2.242 178.431 176.300 -0.186 0.000 1.110 51 R CA 1.802 57.795 56.100 -0.178 0.000 0.973 51 R CB -0.548 29.683 30.300 -0.113 0.000 0.869 51 R HN 0.391 nan 8.270 nan 0.000 0.440 52 T N 0.758 115.215 114.554 -0.160 0.000 2.904 52 T HA 0.031 4.377 4.350 -0.006 0.000 0.267 52 T C 1.759 176.348 174.700 -0.185 0.000 1.059 52 T CA 0.741 62.757 62.100 -0.140 0.000 1.137 52 T CB 0.031 68.844 68.868 -0.092 0.000 0.879 52 T HN 0.075 nan 8.240 nan 0.000 0.467 53 L N 0.609 121.706 121.223 -0.211 0.000 2.093 53 L HA 0.073 4.410 4.340 -0.006 0.000 0.208 53 L C 2.925 179.468 176.870 -0.545 0.000 1.085 53 L CA 1.225 55.927 54.840 -0.230 0.000 0.755 53 L CB -0.498 41.498 42.059 -0.105 0.000 0.904 53 L HN 0.230 nan 8.230 nan 0.000 0.435 54 A N -0.256 122.155 122.820 -0.682 0.000 2.168 54 A HA 0.157 4.473 4.320 -0.006 0.000 0.215 54 A C 1.771 178.985 177.584 -0.616 0.000 1.152 54 A CA 0.806 52.193 52.037 -1.083 0.000 0.716 54 A CB -0.677 18.008 19.000 -0.525 0.000 0.794 54 A HN 0.529 nan 8.150 nan 0.000 0.465 55 G N -0.725 107.852 108.800 -0.372 0.000 2.221 55 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.265 55 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.265 55 G C -0.144 174.668 174.900 -0.146 0.000 1.041 55 G CA 0.478 45.450 45.100 -0.214 0.000 0.807 55 G HN 0.888 nan 8.290 nan 0.000 0.502 56 N N -0.565 118.050 118.700 -0.141 0.000 2.599 56 N HA 0.417 5.153 4.740 -0.006 0.000 0.283 56 N C -1.593 173.871 175.510 -0.076 0.000 1.160 56 N CA -1.718 51.279 53.050 -0.087 0.000 0.869 56 N CB 1.845 40.291 38.487 -0.069 0.000 1.448 56 N HN -0.085 nan 8.380 nan 0.000 0.535 57 P HA 0.009 nan 4.420 nan 0.000 0.234 57 P C 0.130 177.408 177.300 -0.037 0.000 1.167 57 P CA 0.953 64.024 63.100 -0.048 0.000 0.763 57 P CB 0.351 32.029 31.700 -0.038 0.000 0.835 58 K N -0.803 119.579 120.400 -0.031 0.000 2.373 58 K HA 0.322 4.639 4.320 -0.006 0.000 0.202 58 K C 0.703 177.294 176.600 -0.015 0.000 1.025 58 K CA -0.339 55.937 56.287 -0.019 0.000 1.115 58 K CB 0.548 33.042 32.500 -0.011 0.000 0.858 58 K HN 0.002 nan 8.250 nan 0.000 0.525 59 A N 2.149 124.953 122.820 -0.026 0.000 2.540 59 A HA 0.105 4.421 4.320 -0.006 0.000 0.239 59 A C 0.544 178.124 177.584 -0.007 0.000 1.061 59 A CA 0.345 52.373 52.037 -0.015 0.000 0.758 59 A CB -0.079 18.894 19.000 -0.045 0.000 0.991 59 A HN 0.291 nan 8.150 nan 0.000 0.502 60 T N 0.597 115.161 114.554 0.016 0.000 2.930 60 T HA 0.743 5.089 4.350 -0.006 0.000 0.290 60 T C -3.027 171.699 174.700 0.043 0.000 1.052 60 T CA -2.135 59.977 62.100 0.020 0.000 1.017 60 T CB 1.536 70.412 68.868 0.013 0.000 1.137 60 T HN 0.374 nan 8.240 nan 0.000 0.511 61 P HA 0.291 nan 4.420 nan 0.000 0.270 61 P C -2.502 174.823 177.300 0.043 0.000 1.223 61 P CA -1.249 61.896 63.100 0.074 0.000 0.785 61 P CB -0.484 31.262 31.700 0.076 0.000 0.923 62 P HA 0.192 nan 4.420 nan 0.000 0.282 62 P C -0.988 176.395 177.300 0.138 0.000 1.249 62 P CA -0.061 63.086 63.100 0.077 0.000 0.806 62 P CB 0.844 32.548 31.700 0.007 0.000 0.984 63 Q N 1.673 121.593 119.800 0.200 0.000 2.359 63 Q HA 0.568 4.904 4.340 -0.006 0.000 0.274 63 Q C -0.533 175.646 176.000 0.299 0.000 1.074 63 Q CA -0.607 55.356 55.803 0.267 0.000 0.810 63 Q CB 2.677 31.580 28.738 0.275 0.000 1.342 63 Q HN 0.481 nan 8.270 nan 0.000 0.427 64 I N 1.289 121.978 120.570 0.199 0.000 2.465 64 I HA 0.599 4.765 4.170 -0.006 0.000 0.291 64 I C -0.510 175.651 176.117 0.075 0.000 1.014 64 I CA -1.038 60.338 61.300 0.127 0.000 1.093 64 I CB 2.083 40.143 38.000 0.099 0.000 1.267 64 I HN 0.157 nan 8.210 nan 0.000 0.431 65 V N 4.715 124.717 119.914 0.145 0.000 2.876 65 V HA 0.429 4.546 4.120 -0.006 0.000 0.312 65 V C -0.632 175.508 176.094 0.078 0.000 1.085 65 V CA -0.751 61.643 62.300 0.156 0.000 0.945 65 V CB 2.397 34.415 31.823 0.325 0.000 1.017 65 V HN 0.697 nan 8.190 nan 0.000 0.428 66 N N 2.380 121.108 118.700 0.047 0.000 2.626 66 N HA 0.553 5.290 4.740 -0.006 0.000 0.242 66 N C 0.404 175.961 175.510 0.078 0.000 1.005 66 N CA 1.096 54.163 53.050 0.029 0.000 0.905 66 N CB 1.337 39.793 38.487 -0.052 0.000 1.128 66 N HN 1.097 nan 8.380 nan 0.000 0.512 67 G N 4.274 113.123 108.800 0.082 0.000 2.536 67 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.277 67 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.277 67 G C 0.544 175.511 174.900 0.111 0.000 1.155 67 G CA 0.342 45.494 45.100 0.086 0.000 0.960 67 G HN 0.599 nan 8.290 nan 0.000 0.544 68 N N 0.438 119.203 118.700 0.108 0.000 2.236 68 N HA 0.162 4.898 4.740 -0.006 0.000 0.196 68 N C 0.250 175.835 175.510 0.125 0.000 1.114 68 N CA 0.065 53.176 53.050 0.102 0.000 0.859 68 N CB 0.253 38.774 38.487 0.057 0.000 0.982 68 N HN 0.516 nan 8.380 nan 0.000 0.493 69 H N 0.803 119.907 119.070 0.057 0.000 2.782 69 H HA 0.038 4.590 4.556 -0.006 0.000 0.285 69 H C -0.882 174.491 175.328 0.075 0.000 1.093 69 H CA -0.769 55.310 56.048 0.050 0.000 1.410 69 H CB -0.379 29.386 29.762 0.005 0.000 1.439 69 H HN 0.136 nan 8.280 nan 0.000 0.469 70 Y N 4.899 125.327 120.300 0.213 0.000 2.632 70 Y HA -0.010 4.535 4.550 -0.008 0.000 0.329 70 Y C 0.510 176.480 175.900 0.116 0.000 1.174 70 Y CA -0.018 58.159 58.100 0.128 0.000 1.469 70 Y CB 0.237 38.731 38.460 0.056 0.000 1.242 70 Y HN 0.648 nan 8.280 nan 0.000 0.540 71 C N 3.601 122.561 119.300 -0.567 0.000 2.524 71 C HA 0.626 5.083 4.460 -0.006 0.000 0.284 71 C C 1.124 175.469 174.990 -1.075 0.000 1.346 71 C CA 0.673 59.154 59.018 -0.897 0.000 1.739 71 C CB -0.815 26.332 27.740 -0.990 0.000 2.119 71 C HN 1.167 nan 8.230 nan 0.000 0.501 72 G N 0.692 108.801 108.800 -1.151 0.000 2.356 72 G HA2 0.371 4.327 3.960 -0.006 0.000 0.288 72 G HA3 0.371 4.327 3.960 -0.006 0.000 0.288 72 G C -2.113 172.786 174.900 -0.002 0.000 1.302 72 G CA 0.089 44.886 45.100 -0.505 0.000 0.887 72 G HN 0.283 nan 8.290 nan 0.000 0.521 73 D N -1.842 118.701 120.400 0.240 0.000 2.595 73 D HA 0.480 5.117 4.640 -0.006 0.000 0.268 73 D C 1.353 177.799 176.300 0.243 0.000 1.181 73 D CA -0.581 53.575 54.000 0.261 0.000 1.085 73 D CB 0.179 41.138 40.800 0.266 0.000 1.186 73 D HN 0.439 nan 8.370 nan 0.000 0.621 74 Y N -0.019 120.332 120.300 0.086 0.000 2.097 74 Y HA -0.203 4.351 4.550 0.005 0.000 0.282 74 Y C 2.297 178.243 175.900 0.076 0.000 1.152 74 Y CA 2.798 60.925 58.100 0.045 0.000 1.136 74 Y CB -0.138 38.332 38.460 0.017 0.000 0.975 74 Y HN 0.629 nan 8.280 nan 0.000 0.498 75 E N -0.107 120.116 120.200 0.038 0.000 2.072 75 E HA -0.187 4.159 4.350 -0.006 0.000 0.191 75 E C 2.106 178.623 176.600 -0.137 0.000 0.985 75 E CA 1.473 57.808 56.400 -0.109 0.000 0.801 75 E CB -0.349 29.385 29.700 0.056 0.000 0.750 75 E HN 0.624 nan 8.360 nan 0.000 0.452 76 L N 0.053 121.255 121.223 -0.035 0.000 2.093 76 L HA -0.097 4.240 4.340 -0.006 0.000 0.208 76 L C 2.459 179.059 176.870 -0.449 0.000 1.085 76 L CA 0.913 55.709 54.840 -0.073 0.000 0.755 76 L CB -0.452 41.713 42.059 0.177 0.000 0.904 76 L HN 0.221 nan 8.230 nan 0.000 0.435 77 F N 0.958 120.514 119.950 -0.658 0.000 2.095 77 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 77 F C 2.423 177.822 175.800 -0.669 0.000 1.104 77 F CA 2.015 59.432 58.000 -0.972 0.000 1.232 77 F CB -0.302 38.422 39.000 -0.460 0.000 0.987 77 F HN -0.063 nan 8.300 nan 0.000 0.475 78 V N -1.612 118.092 119.914 -0.349 0.000 2.407 78 V HA -0.235 3.881 4.120 -0.006 0.000 0.248 78 V C 1.976 177.856 176.094 -0.356 0.000 1.055 78 V CA 2.145 64.225 62.300 -0.367 0.000 1.049 78 V CB -1.195 30.354 31.823 -0.456 0.000 0.662 78 V HN 0.444 nan 8.190 nan 0.000 0.455 79 E N 1.111 121.112 120.200 -0.333 0.000 2.110 79 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 79 E C 2.387 178.811 176.600 -0.293 0.000 0.988 79 E CA 1.413 57.663 56.400 -0.250 0.000 0.804 79 E CB -0.394 29.201 29.700 -0.176 0.000 0.745 79 E HN 0.743 nan 8.360 nan 0.000 0.458 80 A N 0.737 123.284 122.820 -0.456 0.000 1.898 80 A HA -0.124 4.193 4.320 -0.006 0.000 0.216 80 A C 2.478 179.821 177.584 -0.402 0.000 1.181 80 A CA 1.004 52.775 52.037 -0.443 0.000 0.620 80 A CB -0.591 17.992 19.000 -0.696 0.000 0.819 80 A HN 0.107 nan 8.150 nan 0.000 0.442 81 V N 0.447 120.055 119.914 -0.511 0.000 2.255 81 V HA -0.233 3.883 4.120 -0.006 0.000 0.247 81 V C 2.456 178.412 176.094 -0.230 0.000 1.051 81 V CA 2.190 64.266 62.300 -0.374 0.000 1.018 81 V CB -0.733 30.865 31.823 -0.375 0.000 0.641 81 V HN 0.508 nan 8.190 nan 0.000 0.445 82 E N -0.166 119.909 120.200 -0.208 0.000 2.347 82 E HA -0.141 4.205 4.350 -0.006 0.000 0.196 82 E C 2.018 178.549 176.600 -0.115 0.000 1.008 82 E CA 0.783 57.101 56.400 -0.137 0.000 0.852 82 E CB -0.088 29.541 29.700 -0.118 0.000 0.783 82 E HN 0.710 nan 8.360 nan 0.000 0.505 83 Q N 0.162 119.883 119.800 -0.132 0.000 2.247 83 Q HA 0.036 4.373 4.340 -0.006 0.000 0.204 83 Q C -0.632 175.312 176.000 -0.093 0.000 0.872 83 Q CA -0.153 55.590 55.803 -0.099 0.000 0.951 83 Q CB 0.731 29.412 28.738 -0.095 0.000 1.099 83 Q HN -0.000 nan 8.270 nan 0.000 0.501 84 D N 0.355 120.688 120.400 -0.112 0.000 2.746 84 D HA -0.133 4.504 4.640 -0.006 0.000 0.236 84 D C -0.137 176.112 176.300 -0.085 0.000 1.129 84 D CA 1.486 55.430 54.000 -0.094 0.000 0.691 84 D CB -1.486 39.275 40.800 -0.065 0.000 1.077 84 D HN 0.261 nan 8.370 nan 0.000 0.432 85 T N -0.996 113.494 114.554 -0.107 0.000 3.571 85 T HA 0.221 4.567 4.350 -0.006 0.000 0.292 85 T C 1.086 175.746 174.700 -0.066 0.000 0.994 85 T CA -0.323 61.735 62.100 -0.071 0.000 0.996 85 T CB -0.191 68.646 68.868 -0.052 0.000 1.185 85 T HN 0.071 nan 8.240 nan 0.000 0.482 86 L N 1.180 122.335 121.223 -0.114 0.000 2.093 86 L HA 0.207 4.543 4.340 -0.006 0.000 0.208 86 L C 2.415 179.291 176.870 0.010 0.000 1.085 86 L CA 1.943 56.715 54.840 -0.113 0.000 0.755 86 L CB -0.301 41.626 42.059 -0.220 0.000 0.904 86 L HN 0.389 nan 8.230 nan 0.000 0.435 87 Q N -0.777 119.016 119.800 -0.011 0.000 2.124 87 Q HA -0.225 4.111 4.340 -0.006 0.000 0.202 87 Q C 1.983 177.981 176.000 -0.003 0.000 0.977 87 Q CA 1.837 57.640 55.803 -0.001 0.000 0.850 87 Q CB 0.082 28.814 28.738 -0.011 0.000 0.901 87 Q HN 0.626 nan 8.270 nan 0.000 0.429 88 E N -0.342 119.859 120.200 0.002 0.000 2.072 88 E HA -0.175 4.172 4.350 -0.006 0.000 0.190 88 E C 1.615 178.205 176.600 -0.016 0.000 0.982 88 E CA 0.921 57.315 56.400 -0.011 0.000 0.803 88 E CB -0.189 29.511 29.700 -0.001 0.000 0.755 88 E HN 0.292 nan 8.360 nan 0.000 0.453 89 F N 1.365 121.246 119.950 -0.115 0.000 2.126 89 F HA -0.164 4.359 4.527 -0.007 0.000 0.299 89 F C 1.682 177.406 175.800 -0.127 0.000 1.096 89 F CA 1.347 59.272 58.000 -0.125 0.000 1.255 89 F CB 0.051 38.960 39.000 -0.152 0.000 0.997 89 F HN -0.089 nan 8.300 nan 0.000 0.479 90 L N 0.220 121.389 121.223 -0.090 0.000 2.558 90 L HA 0.023 4.360 4.340 -0.006 0.000 0.225 90 L C 0.573 177.330 176.870 -0.188 0.000 1.128 90 L CA 0.185 54.934 54.840 -0.152 0.000 0.868 90 L CB -0.388 41.695 42.059 0.041 0.000 1.006 90 L HN -0.007 nan 8.230 nan 0.000 0.454 91 K N -0.452 119.832 120.400 -0.194 0.000 3.129 91 K HA -0.192 4.124 4.320 -0.006 0.000 0.273 91 K C 0.688 177.226 176.600 -0.103 0.000 1.123 91 K CA 0.342 56.511 56.287 -0.197 0.000 0.800 91 K CB -1.801 30.491 32.500 -0.348 0.000 1.238 91 K HN 0.171 nan 8.250 nan 0.000 0.492 92 L N -0.586 120.600 121.223 -0.062 0.000 2.375 92 L HA 0.150 4.486 4.340 -0.006 0.000 0.215 92 L C 1.481 178.337 176.870 -0.022 0.000 1.108 92 L CA 1.625 56.449 54.840 -0.028 0.000 0.830 92 L CB -0.383 41.672 42.059 -0.006 0.000 0.959 92 L HN 0.359 nan 8.230 nan 0.000 0.457 93 A N 0.000 122.803 122.820 -0.029 0.000 2.254 93 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 93 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 93 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 93 A HN 0.000 nan 8.150 nan 0.000 0.486