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 1pns_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.302 177.300 0.004 0.000 0.000 16 P CA 0.000 63.102 63.100 0.003 0.000 0.000 16 P CB 0.000 31.701 31.700 0.002 0.000 0.000 17 S N 0.365 116.066 115.700 0.003 0.000 3.812 17 S HA -0.112 4.358 4.470 0.000 0.000 0.341 17 S C -0.016 174.586 174.600 0.003 0.000 1.057 17 S CA 0.783 58.985 58.200 0.003 0.000 1.015 17 S CB -1.085 62.119 63.200 0.007 0.000 0.893 17 S HN 0.388 nan 8.310 nan 0.000 0.476 18 R N 0.690 121.190 120.500 0.001 0.000 3.135 18 R HA 0.338 4.678 4.340 0.000 0.000 0.343 18 R C 0.986 177.285 176.300 -0.003 0.000 1.227 18 R CA -0.279 55.822 56.100 0.001 0.000 1.227 18 R CB 0.291 30.592 30.300 0.002 0.000 1.436 18 R HN 0.522 nan 8.270 nan 0.000 0.595 19 K N 0.356 120.752 120.400 -0.006 0.000 2.141 19 K HA 0.318 4.638 4.320 0.000 0.000 0.202 19 K C 0.250 176.842 176.600 -0.013 0.000 1.045 19 K CA 0.989 57.270 56.287 -0.010 0.000 0.971 19 K CB 0.556 33.048 32.500 -0.013 0.000 0.795 19 K HN 0.230 nan 8.250 nan 0.000 0.459 20 A N 0.763 123.575 122.820 -0.014 0.000 2.538 20 A HA 0.289 4.609 4.320 0.000 0.000 0.306 20 A C -1.798 175.774 177.584 -0.021 0.000 0.999 20 A CA -1.076 50.951 52.037 -0.017 0.000 0.829 20 A CB 0.449 19.434 19.000 -0.026 0.000 1.143 20 A HN -0.048 nan 8.150 nan 0.000 0.378 21 K N 1.492 121.887 120.400 -0.009 0.000 2.349 21 K HA 0.416 4.736 4.320 0.000 0.000 0.288 21 K C 1.249 177.832 176.600 -0.029 0.000 1.058 21 K CA 0.061 56.348 56.287 -0.001 0.000 0.953 21 K CB 1.022 33.538 32.500 0.026 0.000 0.997 21 K HN 0.602 nan 8.250 nan 0.000 0.477 22 V N 3.826 123.694 119.914 -0.077 0.000 2.453 22 V HA -0.321 3.799 4.120 0.000 0.000 0.252 22 V C 2.248 178.247 176.094 -0.159 0.000 1.068 22 V CA 1.955 64.122 62.300 -0.221 0.000 1.070 22 V CB -0.440 31.107 31.823 -0.460 0.000 0.664 22 V HN 0.796 nan 8.190 nan 0.000 0.461 23 K N 0.336 120.762 120.400 0.043 0.000 1.985 23 K HA -0.179 4.141 4.320 0.000 0.000 0.210 23 K C 2.262 178.950 176.600 0.146 0.000 1.047 23 K CA 1.654 58.070 56.287 0.216 0.000 0.932 23 K CB -0.387 32.258 32.500 0.242 0.000 0.716 23 K HN 0.389 nan 8.250 nan 0.000 0.439 24 A N 0.775 123.641 122.820 0.077 0.000 1.883 24 A HA -0.099 4.221 4.320 0.000 0.000 0.217 24 A C 1.531 179.135 177.584 0.034 0.000 1.186 24 A CA 2.001 54.068 52.037 0.051 0.000 0.624 24 A CB -0.971 18.046 19.000 0.029 0.000 0.822 24 A HN 0.447 nan 8.150 nan 0.000 0.444 25 T N 0.660 115.215 114.554 0.001 0.000 4.647 25 T HA 0.442 4.792 4.350 0.000 0.000 0.224 25 T C -0.513 174.171 174.700 -0.026 0.000 0.928 25 T CA 0.644 62.729 62.100 -0.024 0.000 0.969 25 T CB -1.163 67.670 68.868 -0.059 0.000 1.425 25 T HN 0.419 nan 8.240 nan 0.000 1.045 26 L N -0.354 120.888 121.223 0.031 0.000 3.167 26 L HA 0.601 4.941 4.340 0.000 0.000 0.273 26 L C -0.150 176.809 176.870 0.148 0.000 0.969 26 L CA -0.478 54.403 54.840 0.069 0.000 1.033 26 L CB 0.318 42.408 42.059 0.053 0.000 1.544 26 L HN 0.313 nan 8.230 nan 0.000 0.393 27 G N -0.021 108.896 108.800 0.196 0.000 2.606 27 G HA2 0.536 4.496 3.960 0.000 0.000 0.262 27 G HA3 0.536 4.496 3.960 0.000 0.000 0.262 27 G C -1.163 173.887 174.900 0.251 0.000 1.394 27 G CA -0.431 44.780 45.100 0.185 0.000 1.044 27 G HN 0.600 nan 8.290 nan 0.000 0.553 28 E N 0.406 120.677 120.200 0.117 0.000 1.996 28 E HA 0.384 4.734 4.350 0.000 0.000 0.280 28 E C -0.629 175.994 176.600 0.039 0.000 1.092 28 E CA -0.137 56.252 56.400 -0.017 0.000 0.862 28 E CB 0.326 30.005 29.700 -0.035 0.000 1.066 28 E HN 0.364 nan 8.360 nan 0.000 0.396 29 F N -0.812 119.159 119.950 0.034 0.000 2.523 29 F HA 0.541 5.068 4.527 0.000 0.000 0.329 29 F C 0.152 175.956 175.800 0.006 0.000 1.061 29 F CA -1.807 56.210 58.000 0.027 0.000 0.967 29 F CB 0.936 39.972 39.000 0.060 0.000 1.218 29 F HN 0.007 nan 8.300 nan 0.000 0.480 30 D N 2.218 122.719 120.400 0.167 0.000 2.468 30 D HA 0.186 4.826 4.640 0.000 0.000 0.218 30 D C 0.861 177.239 176.300 0.130 0.000 1.155 30 D CA -0.042 53.994 54.000 0.060 0.000 0.924 30 D CB 0.386 41.201 40.800 0.024 0.000 1.029 30 D HN 0.725 nan 8.370 nan 0.000 0.515 31 L N 2.625 123.911 121.223 0.105 0.000 2.357 31 L HA -0.165 4.175 4.340 0.000 0.000 0.220 31 L C 2.287 179.182 176.870 0.043 0.000 1.123 31 L CA 0.892 55.803 54.840 0.119 0.000 0.782 31 L CB -0.149 41.926 42.059 0.026 0.000 0.910 31 L HN 0.373 nan 8.230 nan 0.000 0.442 32 R N -0.118 120.397 120.500 0.023 0.000 2.246 32 R HA -0.053 4.287 4.340 0.000 0.000 0.199 32 R C 0.463 176.763 176.300 0.000 0.000 0.984 32 R CA 0.047 56.157 56.100 0.017 0.000 1.015 32 R CB 0.153 30.455 30.300 0.003 0.000 0.930 32 R HN 0.138 nan 8.270 nan 0.000 0.475 33 D N 0.344 120.723 120.400 -0.035 0.000 2.346 33 D HA -0.120 4.520 4.640 0.000 0.000 0.260 33 D C 0.076 176.318 176.300 -0.096 0.000 1.252 33 D CA -0.133 53.782 54.000 -0.142 0.000 0.895 33 D CB 0.462 41.206 40.800 -0.093 0.000 1.097 33 D HN 0.298 nan 8.370 nan 0.000 0.489 34 Y N 2.152 122.452 120.300 -0.001 0.000 2.470 34 Y HA 0.375 4.925 4.550 0.000 0.000 0.302 34 Y C 0.938 176.833 175.900 -0.009 0.000 1.194 34 Y CA -0.372 57.720 58.100 -0.012 0.000 1.271 34 Y CB -0.044 38.407 38.460 -0.016 0.000 1.092 34 Y HN 0.301 nan 8.280 nan 0.000 0.513 35 R N 0.068 120.560 120.500 -0.013 0.000 2.487 35 R HA 0.101 4.441 4.340 0.000 0.000 0.272 35 R C 0.137 176.443 176.300 0.010 0.000 0.928 35 R CA -0.059 56.065 56.100 0.039 0.000 1.077 35 R CB 0.173 30.462 30.300 -0.018 0.000 1.265 35 R HN 0.327 nan 8.270 nan 0.000 0.537 36 N N 1.839 120.534 118.700 -0.007 0.000 3.193 36 N HA -0.005 4.735 4.740 0.000 0.000 0.312 36 N C 1.000 176.513 175.510 0.004 0.000 1.261 36 N CA -0.334 52.715 53.050 -0.002 0.000 1.208 36 N CB 0.412 38.900 38.487 0.001 0.000 1.471 36 N HN -0.071 nan 8.380 nan 0.000 0.548 37 V N 1.009 120.929 119.914 0.011 0.000 2.439 37 V HA -0.308 3.812 4.120 0.000 0.000 0.253 37 V C 2.100 178.193 176.094 -0.002 0.000 1.074 37 V CA 1.592 63.898 62.300 0.010 0.000 1.076 37 V CB -0.464 31.367 31.823 0.013 0.000 0.664 37 V HN 0.620 nan 8.190 nan 0.000 0.461 38 E N 0.108 120.303 120.200 -0.007 0.000 2.033 38 E HA -0.216 4.134 4.350 0.000 0.000 0.199 38 E C 2.301 178.878 176.600 -0.037 0.000 1.011 38 E CA 1.712 58.101 56.400 -0.018 0.000 0.815 38 E CB -0.991 28.701 29.700 -0.013 0.000 0.755 38 E HN 0.515 nan 8.360 nan 0.000 0.451 39 V N 1.116 121.004 119.914 -0.043 0.000 2.379 39 V HA -0.108 4.012 4.120 0.000 0.000 0.243 39 V C 2.442 178.524 176.094 -0.020 0.000 1.035 39 V CA 0.781 63.026 62.300 -0.091 0.000 1.035 39 V CB -0.364 31.368 31.823 -0.151 0.000 0.673 39 V HN 0.160 nan 8.190 nan 0.000 0.457 40 L N 0.755 121.993 121.223 0.025 0.000 1.997 40 L HA -0.285 4.055 4.340 0.000 0.000 0.216 40 L C 2.689 179.644 176.870 0.141 0.000 1.074 40 L CA 2.586 57.489 54.840 0.105 0.000 0.763 40 L CB -1.113 40.963 42.059 0.029 0.000 0.890 40 L HN 0.396 nan 8.230 nan 0.000 0.434 41 K N 0.327 120.751 120.400 0.041 0.000 2.293 41 K HA -0.237 4.083 4.320 0.000 0.000 0.204 41 K C 2.105 178.693 176.600 -0.020 0.000 1.045 41 K CA 1.307 57.600 56.287 0.010 0.000 0.933 41 K CB -0.082 32.411 32.500 -0.012 0.000 0.736 41 K HN 0.224 nan 8.250 nan 0.000 0.463 42 R N -0.049 120.408 120.500 -0.072 0.000 2.115 42 R HA -0.066 4.274 4.340 0.000 0.000 0.230 42 R C 1.524 177.618 176.300 -0.343 0.000 1.111 42 R CA 0.984 56.925 56.100 -0.264 0.000 0.976 42 R CB -0.361 29.651 30.300 -0.481 0.000 0.870 42 R HN 0.259 nan 8.270 nan 0.000 0.445 43 F N 0.218 120.112 119.950 -0.094 0.000 2.692 43 F HA 0.226 4.753 4.527 0.000 0.000 0.303 43 F C 0.748 176.520 175.800 -0.047 0.000 1.114 43 F CA 0.011 57.972 58.000 -0.065 0.000 1.361 43 F CB 0.037 38.999 39.000 -0.064 0.000 1.063 43 F HN -0.236 nan 8.300 nan 0.000 0.550 44 L N 0.057 121.323 121.223 0.072 0.000 2.322 44 L HA 0.371 4.711 4.340 0.000 0.000 0.279 44 L C 0.895 177.771 176.870 0.011 0.000 1.036 44 L CA -0.875 53.988 54.840 0.039 0.000 0.807 44 L CB 1.590 43.661 42.059 0.020 0.000 1.226 44 L HN 0.108 nan 8.230 nan 0.000 0.433 45 S N 1.220 116.929 115.700 0.014 0.000 2.650 45 S HA 0.006 4.476 4.470 0.000 0.000 0.251 45 S C 0.615 175.216 174.600 0.001 0.000 1.325 45 S CA -0.402 57.802 58.200 0.006 0.000 0.967 45 S CB 0.296 63.503 63.200 0.012 0.000 1.000 45 S HN 0.607 nan 8.310 nan 0.000 0.584 46 E N 0.358 120.558 120.200 -0.000 0.000 2.505 46 E HA 0.222 4.572 4.350 0.000 0.000 0.197 46 E C -0.052 176.552 176.600 0.006 0.000 1.111 46 E CA 0.324 56.723 56.400 -0.001 0.000 0.887 46 E CB -0.474 29.225 29.700 -0.002 0.000 0.913 46 E HN 0.564 nan 8.360 nan 0.000 0.517 47 T N -2.239 112.322 114.554 0.010 0.000 2.812 47 T HA 0.438 4.788 4.350 0.000 0.000 0.294 47 T C 1.144 175.855 174.700 0.018 0.000 1.159 47 T CA -0.484 61.626 62.100 0.018 0.000 1.008 47 T CB 1.577 70.458 68.868 0.021 0.000 1.289 47 T HN 0.009 nan 8.240 nan 0.000 0.514 48 G N 0.421 109.237 108.800 0.027 0.000 2.653 48 G HA2 -0.047 3.913 3.960 0.000 0.000 0.212 48 G HA3 -0.047 3.913 3.960 0.000 0.000 0.212 48 G C 0.359 175.260 174.900 0.002 0.000 1.138 48 G CA 0.503 45.612 45.100 0.015 0.000 0.782 48 G HN 0.513 nan 8.290 nan 0.000 0.535 49 K N 0.282 120.691 120.400 0.015 0.000 2.436 49 K HA 0.216 4.536 4.320 0.000 0.000 0.275 49 K C 0.124 176.734 176.600 0.016 0.000 0.999 49 K CA -0.063 56.232 56.287 0.015 0.000 0.980 49 K CB 1.168 33.680 32.500 0.021 0.000 0.919 49 K HN 0.101 nan 8.250 nan 0.000 0.484 50 I N 4.326 124.905 120.570 0.014 0.000 2.416 50 I HA 0.033 4.203 4.170 0.000 0.000 0.288 50 I C 0.368 176.512 176.117 0.045 0.000 1.051 50 I CA -0.422 60.896 61.300 0.030 0.000 1.375 50 I CB 0.310 38.316 38.000 0.011 0.000 1.407 50 I HN 0.323 nan 8.210 nan 0.000 0.516 51 L N 8.018 129.286 121.223 0.075 0.000 2.452 51 L HA 0.234 4.574 4.340 0.000 0.000 0.267 51 L C -2.082 174.831 176.870 0.071 0.000 1.188 51 L CA -1.413 53.469 54.840 0.069 0.000 0.821 51 L CB -0.037 42.069 42.059 0.078 0.000 1.102 51 L HN 0.337 nan 8.230 nan 0.000 0.470 52 P HA 0.171 nan 4.420 nan 0.000 0.274 52 P C 0.039 177.375 177.300 0.060 0.000 1.246 52 P CA -0.506 62.622 63.100 0.046 0.000 0.795 52 P CB 0.554 32.274 31.700 0.033 0.000 1.006 53 R N 1.109 121.641 120.500 0.053 0.000 2.152 53 R HA -0.144 4.196 4.340 0.000 0.000 0.232 53 R C 1.973 178.307 176.300 0.056 0.000 1.117 53 R CA 1.356 57.493 56.100 0.062 0.000 0.981 53 R CB -0.391 29.937 30.300 0.047 0.000 0.870 53 R HN 0.492 nan 8.270 nan 0.000 0.451 54 R N 0.222 120.747 120.500 0.041 0.000 2.117 54 R HA -0.121 4.219 4.340 0.000 0.000 0.243 54 R C 2.089 178.409 176.300 0.034 0.000 1.143 54 R CA 1.359 57.479 56.100 0.032 0.000 0.968 54 R CB -0.156 30.159 30.300 0.024 0.000 0.863 54 R HN 0.162 nan 8.270 nan 0.000 0.444 55 R N -0.520 120.004 120.500 0.040 0.000 2.279 55 R HA 0.049 4.389 4.340 0.000 0.000 0.195 55 R C 2.047 178.376 176.300 0.047 0.000 0.905 55 R CA 1.303 57.422 56.100 0.031 0.000 1.044 55 R CB 0.143 30.455 30.300 0.020 0.000 1.056 55 R HN 0.353 nan 8.270 nan 0.000 0.535 56 T N -2.228 112.389 114.554 0.104 0.000 3.088 56 T HA 0.057 4.407 4.350 0.000 0.000 0.259 56 T C 1.521 176.337 174.700 0.194 0.000 1.122 56 T CA 0.876 63.097 62.100 0.201 0.000 1.095 56 T CB 0.131 69.207 68.868 0.346 0.000 0.930 56 T HN 0.363 nan 8.240 nan 0.000 0.508 57 G N 1.291 110.163 108.800 0.119 0.000 2.200 57 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 57 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 57 G C 0.110 175.085 174.900 0.124 0.000 0.993 57 G CA 0.826 45.988 45.100 0.103 0.000 0.701 57 G HN 0.637 nan 8.290 nan 0.000 0.524 58 L N 0.280 121.594 121.223 0.152 0.000 2.490 58 L HA 0.589 4.929 4.340 0.000 0.000 0.245 58 L C 1.420 178.330 176.870 0.067 0.000 1.185 58 L CA -0.022 54.892 54.840 0.124 0.000 0.813 58 L CB 0.994 43.127 42.059 0.125 0.000 1.233 58 L HN 0.410 nan 8.230 nan 0.000 0.489 59 S N -1.240 114.484 115.700 0.041 0.000 2.747 59 S HA 0.369 4.839 4.470 0.000 0.000 0.300 59 S C 0.900 175.509 174.600 0.015 0.000 1.121 59 S CA -0.249 57.965 58.200 0.023 0.000 0.995 59 S CB 1.340 64.547 63.200 0.011 0.000 1.113 59 S HN 0.754 nan 8.310 nan 0.000 0.547 60 G N 0.795 109.602 108.800 0.011 0.000 2.513 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 60 G C 1.257 176.157 174.900 -0.000 0.000 1.160 60 G CA 1.246 46.350 45.100 0.006 0.000 0.767 60 G HN 0.771 nan 8.290 nan 0.000 0.571 61 K N 0.329 120.727 120.400 -0.003 0.000 2.001 61 K HA -0.059 4.261 4.320 0.000 0.000 0.208 61 K C 2.537 179.128 176.600 -0.015 0.000 1.048 61 K CA 1.373 57.655 56.287 -0.009 0.000 0.932 61 K CB -0.165 32.328 32.500 -0.011 0.000 0.715 61 K HN 0.450 nan 8.250 nan 0.000 0.437 62 E N 0.400 120.591 120.200 -0.015 0.000 2.033 62 E HA -0.300 4.050 4.350 0.000 0.000 0.199 62 E C 2.130 178.712 176.600 -0.030 0.000 1.011 62 E CA 1.633 58.020 56.400 -0.023 0.000 0.815 62 E CB -0.159 29.535 29.700 -0.011 0.000 0.755 62 E HN 0.272 nan 8.360 nan 0.000 0.451 63 Q N 1.246 121.037 119.800 -0.016 0.000 2.248 63 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 63 Q C 1.947 177.928 176.000 -0.032 0.000 0.984 63 Q CA 1.616 57.405 55.803 -0.023 0.000 0.875 63 Q CB -0.096 28.647 28.738 0.008 0.000 0.910 63 Q HN 0.101 nan 8.270 nan 0.000 0.433 64 R N -0.575 119.912 120.500 -0.022 0.000 2.153 64 R HA 0.026 4.366 4.340 0.000 0.000 0.218 64 R C 1.757 178.041 176.300 -0.027 0.000 1.072 64 R CA 1.076 57.164 56.100 -0.020 0.000 0.990 64 R CB -0.021 30.272 30.300 -0.012 0.000 0.889 64 R HN 0.418 nan 8.270 nan 0.000 0.452 65 I N 0.396 120.947 120.570 -0.032 0.000 2.584 65 I HA -0.179 3.991 4.170 0.000 0.000 0.255 65 I C 2.146 178.234 176.117 -0.048 0.000 1.145 65 I CA 0.215 61.496 61.300 -0.030 0.000 1.462 65 I CB -0.143 37.841 38.000 -0.026 0.000 1.102 65 I HN 0.157 nan 8.210 nan 0.000 0.433 66 L N 1.693 122.865 121.223 -0.086 0.000 1.989 66 L HA -0.193 4.147 4.340 0.000 0.000 0.211 66 L C 2.730 179.536 176.870 -0.106 0.000 1.071 66 L CA 2.223 56.973 54.840 -0.151 0.000 0.749 66 L CB -0.659 41.239 42.059 -0.267 0.000 0.890 66 L HN 0.211 nan 8.230 nan 0.000 0.431 67 A N -0.520 122.253 122.820 -0.078 0.000 1.896 67 A HA -0.339 3.981 4.320 0.000 0.000 0.220 67 A C 2.408 179.962 177.584 -0.050 0.000 1.206 67 A CA 2.522 54.525 52.037 -0.057 0.000 0.647 67 A CB -0.789 18.189 19.000 -0.037 0.000 0.828 67 A HN 0.533 nan 8.150 nan 0.000 0.455 68 K N -1.480 118.899 120.400 -0.035 0.000 2.063 68 K HA -0.122 4.198 4.320 0.000 0.000 0.208 68 K C 2.224 178.813 176.600 -0.019 0.000 1.048 68 K CA 1.780 58.052 56.287 -0.025 0.000 0.928 68 K CB -0.416 32.078 32.500 -0.010 0.000 0.713 68 K HN 0.566 nan 8.250 nan 0.000 0.442 69 T N 1.733 116.282 114.554 -0.007 0.000 2.701 69 T HA -0.072 4.278 4.350 0.000 0.000 0.263 69 T C 1.893 176.591 174.700 -0.003 0.000 1.040 69 T CA 1.062 63.181 62.100 0.031 0.000 1.147 69 T CB -0.125 68.756 68.868 0.021 0.000 0.865 69 T HN 0.150 nan 8.240 nan 0.000 0.426 70 I N 0.650 121.188 120.570 -0.052 0.000 2.454 70 I HA -0.177 3.993 4.170 0.000 0.000 0.254 70 I C 2.428 178.471 176.117 -0.123 0.000 1.156 70 I CA 1.311 62.566 61.300 -0.076 0.000 1.433 70 I CB -0.285 37.666 38.000 -0.082 0.000 1.082 70 I HN 0.241 nan 8.210 nan 0.000 0.432 71 K N 0.475 120.806 120.400 -0.114 0.000 2.076 71 K HA -0.047 4.273 4.320 0.000 0.000 0.204 71 K C 2.271 178.790 176.600 -0.135 0.000 1.051 71 K CA 0.793 56.989 56.287 -0.153 0.000 0.949 71 K CB -0.081 32.364 32.500 -0.091 0.000 0.726 71 K HN 0.194 nan 8.250 nan 0.000 0.443 72 R N 0.652 121.094 120.500 -0.097 0.000 2.083 72 R HA -0.117 4.223 4.340 0.000 0.000 0.237 72 R C 2.335 178.563 176.300 -0.119 0.000 1.137 72 R CA 1.485 57.503 56.100 -0.137 0.000 0.951 72 R CB -0.385 29.800 30.300 -0.191 0.000 0.851 72 R HN 0.183 nan 8.270 nan 0.000 0.434 73 A N 0.885 123.672 122.820 -0.056 0.000 2.019 73 A HA -0.160 4.160 4.320 0.000 0.000 0.219 73 A C 2.018 179.563 177.584 -0.065 0.000 1.164 73 A CA 1.152 53.181 52.037 -0.015 0.000 0.644 73 A CB -0.292 18.718 19.000 0.016 0.000 0.805 73 A HN 0.235 nan 8.150 nan 0.000 0.449 74 R N -0.640 119.757 120.500 -0.173 0.000 2.062 74 R HA 0.057 4.397 4.340 0.000 0.000 0.229 74 R C 1.992 178.301 176.300 0.015 0.000 1.128 74 R CA 1.383 57.300 56.100 -0.306 0.000 0.960 74 R CB -0.401 29.307 30.300 -0.986 0.000 0.855 74 R HN 0.521 nan 8.270 nan 0.000 0.432 75 I N 1.136 121.738 120.570 0.053 0.000 2.127 75 I HA -0.319 3.851 4.170 0.000 0.000 0.241 75 I C 2.100 178.270 176.117 0.088 0.000 1.075 75 I CA 1.446 62.836 61.300 0.149 0.000 1.334 75 I CB -0.244 37.791 38.000 0.060 0.000 1.040 75 I HN 0.212 nan 8.210 nan 0.000 0.405 76 L N 0.396 121.633 121.223 0.023 0.000 2.447 76 L HA -0.158 4.182 4.340 0.000 0.000 0.225 76 L C 1.702 178.603 176.870 0.052 0.000 1.148 76 L CA 1.059 55.914 54.840 0.025 0.000 0.808 76 L CB -0.855 41.213 42.059 0.016 0.000 0.928 76 L HN 0.644 nan 8.230 nan 0.000 0.448 77 G N -0.822 108.024 108.800 0.077 0.000 2.175 77 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 77 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 77 G C 0.824 175.761 174.900 0.062 0.000 0.982 77 G CA 0.399 45.551 45.100 0.087 0.000 0.641 77 G HN 0.318 nan 8.290 nan 0.000 0.527 78 L N -0.667 120.583 121.223 0.045 0.000 2.109 78 L HA 0.341 4.681 4.340 0.000 0.000 0.207 78 L C 1.544 178.427 176.870 0.020 0.000 1.086 78 L CA 0.825 55.686 54.840 0.035 0.000 0.760 78 L CB -0.192 41.893 42.059 0.043 0.000 0.910 78 L HN 0.204 nan 8.230 nan 0.000 0.437 79 L N 0.399 121.620 121.223 -0.003 0.000 2.334 79 L HA 0.434 4.774 4.340 0.000 0.000 0.273 79 L C -2.202 174.642 176.870 -0.043 0.000 1.013 79 L CA -1.998 52.822 54.840 -0.033 0.000 0.816 79 L CB 2.052 44.067 42.059 -0.073 0.000 1.278 79 L HN -0.204 nan 8.230 nan 0.000 0.431 80 P HA 0.130 nan 4.420 nan 0.000 0.274 80 P C -0.131 177.154 177.300 -0.024 0.000 1.256 80 P CA -0.155 62.978 63.100 0.056 0.000 0.795 80 P CB 1.001 32.735 31.700 0.056 0.000 1.038 81 F N -1.066 118.888 119.950 0.006 0.000 2.559 81 F HA 0.206 4.733 4.527 0.000 0.000 0.286 81 F C 1.459 177.263 175.800 0.007 0.000 1.108 81 F CA 0.884 58.888 58.000 0.006 0.000 1.436 81 F CB 0.308 39.310 39.000 0.002 0.000 1.130 81 F HN 0.269 nan 8.300 nan 0.000 0.584 82 T N -0.030 114.639 114.554 0.192 0.000 3.087 82 T HA 0.319 4.669 4.350 0.000 0.000 0.351 82 T C -1.566 173.180 174.700 0.075 0.000 1.520 82 T CA -0.713 61.451 62.100 0.107 0.000 1.111 82 T CB 1.121 70.050 68.868 0.101 0.000 1.353 82 T HN -0.174 nan 8.240 nan 0.000 0.481 83 E N 2.447 122.677 120.200 0.049 0.000 2.299 83 E HA 0.488 4.838 4.350 0.000 0.000 0.265 83 E C -0.534 176.082 176.600 0.026 0.000 0.911 83 E CA -0.921 55.500 56.400 0.035 0.000 0.789 83 E CB 1.807 31.523 29.700 0.027 0.000 1.246 83 E HN 0.559 nan 8.360 nan 0.000 0.427 84 K N 0.730 121.143 120.400 0.021 0.000 2.237 84 K HA 0.270 4.590 4.320 0.000 0.000 0.270 84 K C -0.101 176.507 176.600 0.012 0.000 1.015 84 K CA -0.706 55.590 56.287 0.016 0.000 0.949 84 K CB 0.650 33.158 32.500 0.013 0.000 0.976 84 K HN 0.140 nan 8.250 nan 0.000 0.472 85 L N 2.771 124.000 121.223 0.010 0.000 2.292 85 L HA 0.226 4.566 4.340 0.000 0.000 0.284 85 L C -1.021 175.852 176.870 0.006 0.000 1.065 85 L CA -0.306 54.538 54.840 0.008 0.000 0.806 85 L CB 1.515 43.579 42.059 0.008 0.000 1.175 85 L HN 0.283 nan 8.230 nan 0.000 0.431 86 V N 6.727 126.643 119.914 0.004 0.000 2.435 86 V HA 0.770 4.890 4.120 0.000 0.000 0.290 86 V C 0.362 176.457 176.094 0.002 0.000 1.030 86 V CA -0.497 61.805 62.300 0.003 0.000 0.881 86 V CB 1.153 32.977 31.823 0.002 0.000 0.983 86 V HN 0.929 nan 8.190 nan 0.000 0.445 87 R N 2.162 122.662 120.500 0.002 0.000 3.945 87 R HA -0.068 4.272 4.340 0.000 0.000 0.076 87 R C 0.207 176.508 176.300 0.002 0.000 0.492 87 R CA 0.326 56.426 56.100 0.001 0.000 0.754 87 R CB -1.178 29.123 30.300 0.001 0.000 0.908 87 R HN 0.834 nan 8.270 nan 0.000 0.593 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543