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 1aoi_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.597 176.600 -0.004 0.000 0.988 20 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 20 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 21 V N -0.019 119.893 119.914 -0.003 0.000 4.496 21 V HA 0.135 4.255 4.120 0.000 0.000 0.146 21 V C 0.057 176.150 176.094 -0.001 0.000 1.365 21 V CA -0.466 61.833 62.300 -0.002 0.000 1.001 21 V CB -0.317 31.505 31.823 -0.002 0.000 1.083 21 V HN 0.352 nan 8.190 nan 0.000 0.624 22 L N 3.022 124.245 121.223 -0.001 0.000 2.451 22 L HA 0.475 4.815 4.340 0.000 0.000 0.272 22 L C 0.571 177.442 176.870 0.001 0.000 1.258 22 L CA 0.430 55.270 54.840 0.000 0.000 1.132 22 L CB -0.890 41.169 42.059 0.001 0.000 1.361 22 L HN 0.251 nan 8.230 nan 0.000 0.438 23 R N 0.854 121.355 120.500 0.001 0.000 2.596 23 R HA 0.380 4.720 4.340 0.000 0.000 0.267 23 R C -0.455 175.847 176.300 0.004 0.000 1.026 23 R CA -0.697 55.404 56.100 0.001 0.000 1.087 23 R CB 1.363 31.663 30.300 0.001 0.000 1.132 23 R HN 0.407 nan 8.270 nan 0.000 0.531 24 D N -0.158 120.245 120.400 0.005 0.000 2.248 24 D HA 0.142 4.782 4.640 0.000 0.000 0.246 24 D C 0.126 176.431 176.300 0.009 0.000 1.027 24 D CA -0.442 53.562 54.000 0.007 0.000 0.853 24 D CB 1.338 42.143 40.800 0.009 0.000 1.243 24 D HN 0.379 nan 8.370 nan 0.000 0.462 25 N N 2.406 121.112 118.700 0.010 0.000 2.120 25 N HA -0.148 4.592 4.740 0.000 0.000 0.188 25 N C 1.648 177.167 175.510 0.015 0.000 1.024 25 N CA 0.664 53.721 53.050 0.012 0.000 0.852 25 N CB -0.004 38.491 38.487 0.012 0.000 1.003 25 N HN 0.496 nan 8.380 nan 0.000 0.424 26 I N 1.815 122.395 120.570 0.018 0.000 2.493 26 I HA -0.159 4.011 4.170 0.000 0.000 0.254 26 I C 1.684 177.815 176.117 0.023 0.000 1.160 26 I CA 1.183 62.497 61.300 0.023 0.000 1.445 26 I CB -0.153 37.862 38.000 0.025 0.000 1.086 26 I HN -0.009 nan 8.210 nan 0.000 0.433 27 Q N 0.202 120.013 119.800 0.018 0.000 2.488 27 Q HA 0.062 4.402 4.340 0.000 0.000 0.211 27 Q C 2.114 178.120 176.000 0.009 0.000 0.967 27 Q CA 0.995 56.807 55.803 0.015 0.000 0.926 27 Q CB -0.558 28.186 28.738 0.009 0.000 0.992 27 Q HN 0.626 nan 8.270 nan 0.000 0.506 28 G N 0.434 109.240 108.800 0.010 0.000 2.484 28 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 28 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 28 G C 0.789 175.694 174.900 0.009 0.000 1.130 28 G CA -0.112 44.992 45.100 0.007 0.000 0.784 28 G HN 0.197 nan 8.290 nan 0.000 0.543 29 I N 3.565 124.144 120.570 0.016 0.000 2.293 29 I HA 0.128 4.298 4.170 0.000 0.000 0.299 29 I C 1.048 177.180 176.117 0.024 0.000 1.153 29 I CA -0.417 60.895 61.300 0.021 0.000 1.302 29 I CB -0.941 37.076 38.000 0.029 0.000 1.460 29 I HN -0.000 nan 8.210 nan 0.000 0.552 30 T N 1.821 116.380 114.554 0.010 0.000 2.860 30 T HA 0.139 4.489 4.350 0.000 0.000 0.299 30 T C 1.282 175.974 174.700 -0.013 0.000 1.045 30 T CA -0.546 61.547 62.100 -0.011 0.000 1.071 30 T CB 1.774 70.626 68.868 -0.026 0.000 0.985 30 T HN 0.662 nan 8.240 nan 0.000 0.537 31 K N 1.523 121.862 120.400 -0.103 0.000 2.020 31 K HA -0.094 4.226 4.320 0.000 0.000 0.212 31 K C -0.610 175.944 176.600 -0.077 0.000 1.050 31 K CA 1.544 57.690 56.287 -0.236 0.000 0.929 31 K CB -1.218 30.930 32.500 -0.586 0.000 0.714 31 K HN 0.540 nan 8.250 nan 0.000 0.443 32 P HA -0.131 nan 4.420 nan 0.000 0.218 32 P C 1.017 178.329 177.300 0.020 0.000 1.149 32 P CA 1.777 64.868 63.100 -0.015 0.000 0.817 32 P CB -0.005 31.679 31.700 -0.026 0.000 0.785 33 A N 0.481 123.312 122.820 0.019 0.000 1.855 33 A HA -0.126 4.194 4.320 0.000 0.000 0.215 33 A C 2.385 179.997 177.584 0.047 0.000 1.191 33 A CA 1.330 53.382 52.037 0.026 0.000 0.613 33 A CB -1.528 17.483 19.000 0.019 0.000 0.829 33 A HN 0.087 nan 8.150 nan 0.000 0.442 34 I N -0.805 119.816 120.570 0.085 0.000 2.208 34 I HA -0.282 3.888 4.170 0.000 0.000 0.245 34 I C 2.717 178.905 176.117 0.119 0.000 1.097 34 I CA 1.805 63.174 61.300 0.114 0.000 1.363 34 I CB -0.351 37.783 38.000 0.223 0.000 1.051 34 I HN 0.407 nan 8.210 nan 0.000 0.413 35 R N 1.265 121.865 120.500 0.166 0.000 2.091 35 R HA -0.174 4.166 4.340 0.000 0.000 0.238 35 R C 2.489 178.827 176.300 0.064 0.000 1.136 35 R CA 1.490 57.674 56.100 0.140 0.000 0.959 35 R CB -0.139 30.242 30.300 0.135 0.000 0.856 35 R HN 0.254 nan 8.270 nan 0.000 0.437 36 R N 0.273 120.799 120.500 0.045 0.000 2.091 36 R HA -0.137 4.203 4.340 0.000 0.000 0.238 36 R C 2.450 178.758 176.300 0.013 0.000 1.136 36 R CA 1.725 57.838 56.100 0.023 0.000 0.959 36 R CB -0.501 29.809 30.300 0.016 0.000 0.856 36 R HN 0.280 nan 8.270 nan 0.000 0.437 37 L N 0.238 121.468 121.223 0.011 0.000 1.971 37 L HA -0.249 4.091 4.340 0.000 0.000 0.215 37 L C 2.754 179.617 176.870 -0.011 0.000 1.072 37 L CA 1.548 56.384 54.840 -0.006 0.000 0.758 37 L CB -0.721 41.330 42.059 -0.014 0.000 0.889 37 L HN 0.265 nan 8.230 nan 0.000 0.433 38 A N -0.234 122.583 122.820 -0.006 0.000 1.903 38 A HA -0.255 4.065 4.320 0.000 0.000 0.219 38 A C 2.360 179.939 177.584 -0.008 0.000 1.191 38 A CA 1.798 53.826 52.037 -0.014 0.000 0.638 38 A CB -0.563 18.429 19.000 -0.014 0.000 0.823 38 A HN 0.320 nan 8.150 nan 0.000 0.451 39 R N -0.912 119.589 120.500 0.002 0.000 2.091 39 R HA -0.135 4.205 4.340 0.000 0.000 0.238 39 R C 2.355 178.653 176.300 -0.003 0.000 1.136 39 R CA 1.631 57.732 56.100 0.002 0.000 0.959 39 R CB -0.612 29.693 30.300 0.008 0.000 0.856 39 R HN 0.667 nan 8.270 nan 0.000 0.437 40 R N 0.248 120.745 120.500 -0.005 0.000 2.152 40 R HA -0.083 4.257 4.340 0.000 0.000 0.232 40 R C 2.008 178.301 176.300 -0.012 0.000 1.117 40 R CA 1.472 57.567 56.100 -0.008 0.000 0.981 40 R CB -0.369 29.925 30.300 -0.010 0.000 0.870 40 R HN 0.301 nan 8.270 nan 0.000 0.451 41 G N -1.363 107.428 108.800 -0.016 0.000 2.744 41 G HA2 0.083 4.043 3.960 0.000 0.000 0.211 41 G HA3 0.083 4.043 3.960 0.000 0.000 0.211 41 G C 0.825 175.716 174.900 -0.016 0.000 1.143 41 G CA 0.424 45.513 45.100 -0.019 0.000 0.788 41 G HN 0.538 nan 8.290 nan 0.000 0.534 42 G N -1.248 107.545 108.800 -0.011 0.000 2.141 42 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 42 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 42 G C 0.220 175.114 174.900 -0.009 0.000 0.982 42 G CA 0.051 45.146 45.100 -0.009 0.000 0.662 42 G HN 0.677 nan 8.290 nan 0.000 0.527 43 V N 0.806 120.713 119.914 -0.011 0.000 2.555 43 V HA 0.392 4.512 4.120 0.000 0.000 0.286 43 V C 1.514 177.605 176.094 -0.005 0.000 1.044 43 V CA 1.041 63.333 62.300 -0.012 0.000 1.026 43 V CB 1.616 33.426 31.823 -0.020 0.000 0.981 43 V HN 0.421 nan 8.190 nan 0.000 0.480 44 K N 3.869 124.267 120.400 -0.004 0.000 2.262 44 K HA 0.229 4.549 4.320 0.000 0.000 0.200 44 K C 0.975 177.578 176.600 0.006 0.000 1.058 44 K CA 0.070 56.358 56.287 0.002 0.000 0.974 44 K CB 0.446 32.946 32.500 0.001 0.000 0.910 44 K HN 0.585 nan 8.250 nan 0.000 0.484 45 R N 0.815 121.316 120.500 0.002 0.000 2.599 45 R HA 0.466 4.806 4.340 0.000 0.000 0.295 45 R C -1.410 174.889 176.300 -0.002 0.000 0.963 45 R CA -0.496 55.608 56.100 0.007 0.000 0.883 45 R CB 1.359 31.661 30.300 0.005 0.000 1.171 45 R HN 0.071 nan 8.270 nan 0.000 0.450 46 I N 2.334 122.909 120.570 0.008 0.000 2.447 46 I HA 0.176 4.346 4.170 0.000 0.000 0.287 46 I C 0.034 176.142 176.117 -0.014 0.000 1.023 46 I CA -0.691 60.596 61.300 -0.023 0.000 1.083 46 I CB 2.063 40.047 38.000 -0.026 0.000 1.245 46 I HN 0.575 nan 8.210 nan 0.000 0.434 47 S N 3.869 119.539 115.700 -0.049 0.000 2.558 47 S HA 0.090 4.560 4.470 0.000 0.000 0.288 47 S C 1.535 176.126 174.600 -0.015 0.000 1.318 47 S CA 0.343 58.527 58.200 -0.027 0.000 1.056 47 S CB 1.154 64.329 63.200 -0.041 0.000 0.853 47 S HN 0.865 nan 8.310 nan 0.000 0.505 48 G N 3.387 112.227 108.800 0.066 0.000 2.479 48 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 48 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 48 G C 1.062 176.046 174.900 0.140 0.000 1.115 48 G CA 0.725 45.923 45.100 0.164 0.000 0.757 48 G HN 0.740 nan 8.290 nan 0.000 0.560 49 L N 0.577 121.812 121.223 0.021 0.000 2.591 49 L HA 0.190 4.530 4.340 0.000 0.000 0.228 49 L C 2.193 179.010 176.870 -0.089 0.000 1.133 49 L CA -0.419 54.421 54.840 -0.000 0.000 0.880 49 L CB -0.051 42.006 42.059 -0.005 0.000 1.033 49 L HN 0.074 nan 8.230 nan 0.000 0.450 50 I N -0.425 119.988 120.570 -0.263 0.000 2.361 50 I HA -0.263 3.907 4.170 0.000 0.000 0.251 50 I C 2.387 178.260 176.117 -0.407 0.000 1.133 50 I CA 1.732 62.803 61.300 -0.382 0.000 1.413 50 I CB -0.804 36.893 38.000 -0.505 0.000 1.073 50 I HN 0.253 nan 8.210 nan 0.000 0.424 51 Y N 1.088 121.386 120.300 -0.003 0.000 2.145 51 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 51 Y C 2.655 178.554 175.900 -0.001 0.000 1.145 51 Y CA 0.973 59.071 58.100 -0.003 0.000 1.148 51 Y CB -0.732 37.727 38.460 -0.003 0.000 0.981 51 Y HN 0.115 nan 8.280 nan 0.000 0.507 52 E N 0.296 120.566 120.200 0.116 0.000 2.072 52 E HA -0.193 4.157 4.350 0.000 0.000 0.191 52 E C 2.118 178.734 176.600 0.027 0.000 0.985 52 E CA 1.127 57.568 56.400 0.068 0.000 0.801 52 E CB -0.160 29.575 29.700 0.058 0.000 0.750 52 E HN 0.425 nan 8.360 nan 0.000 0.452 53 E N 0.364 120.561 120.200 -0.005 0.000 2.058 53 E HA -0.140 4.210 4.350 0.000 0.000 0.194 53 E C 1.975 178.566 176.600 -0.016 0.000 0.997 53 E CA 2.068 58.457 56.400 -0.019 0.000 0.801 53 E CB -0.353 29.320 29.700 -0.045 0.000 0.746 53 E HN 0.139 nan 8.360 nan 0.000 0.450 54 T N 0.540 115.075 114.554 -0.032 0.000 2.746 54 T HA -0.133 4.218 4.350 0.000 0.000 0.267 54 T C 1.862 176.567 174.700 0.009 0.000 1.039 54 T CA 1.439 63.525 62.100 -0.022 0.000 1.142 54 T CB -0.256 68.589 68.868 -0.037 0.000 0.866 54 T HN 0.182 nan 8.240 nan 0.000 0.444 55 R N 0.584 121.102 120.500 0.029 0.000 2.105 55 R HA -0.055 4.285 4.340 0.000 0.000 0.239 55 R C 2.904 179.224 176.300 0.034 0.000 1.135 55 R CA 1.372 57.495 56.100 0.037 0.000 0.967 55 R CB -0.743 29.585 30.300 0.048 0.000 0.861 55 R HN 0.480 nan 8.270 nan 0.000 0.442 56 G N 0.318 109.135 108.800 0.028 0.000 2.408 56 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 56 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 56 G C 1.470 176.392 174.900 0.037 0.000 1.150 56 G CA 0.488 45.605 45.100 0.029 0.000 0.776 56 G HN 0.114 nan 8.290 nan 0.000 0.542 57 V N 0.719 120.653 119.914 0.033 0.000 2.295 57 V HA -0.123 3.997 4.120 0.000 0.000 0.246 57 V C 2.665 178.811 176.094 0.086 0.000 1.049 57 V CA 1.566 63.895 62.300 0.049 0.000 1.024 57 V CB -0.489 31.349 31.823 0.024 0.000 0.648 57 V HN 0.339 nan 8.190 nan 0.000 0.447 58 L N 0.277 121.538 121.223 0.063 0.000 2.079 58 L HA -0.177 4.164 4.340 0.000 0.000 0.210 58 L C 2.389 179.337 176.870 0.129 0.000 1.081 58 L CA 2.069 56.962 54.840 0.088 0.000 0.752 58 L CB -0.807 41.273 42.059 0.037 0.000 0.896 58 L HN 0.256 nan 8.230 nan 0.000 0.433 59 K N -1.225 119.225 120.400 0.084 0.000 2.026 59 K HA -0.143 4.177 4.320 0.000 0.000 0.208 59 K C 1.943 178.587 176.600 0.072 0.000 1.048 59 K CA 1.798 58.127 56.287 0.069 0.000 0.929 59 K CB -0.134 32.392 32.500 0.045 0.000 0.713 59 K HN 0.264 nan 8.250 nan 0.000 0.439 60 V N 1.134 121.092 119.914 0.073 0.000 2.343 60 V HA -0.244 3.876 4.120 0.000 0.000 0.247 60 V C 2.012 178.140 176.094 0.056 0.000 1.051 60 V CA 1.867 64.197 62.300 0.051 0.000 1.036 60 V CB -0.565 31.287 31.823 0.049 0.000 0.654 60 V HN 0.314 nan 8.190 nan 0.000 0.451 61 F N 0.427 120.375 119.950 -0.004 0.000 2.026 61 F HA -0.238 4.289 4.527 0.000 0.000 0.296 61 F C 2.144 177.942 175.800 -0.004 0.000 1.133 61 F CA 1.998 59.995 58.000 -0.005 0.000 1.188 61 F CB -0.364 38.632 39.000 -0.007 0.000 0.968 61 F HN 0.005 nan 8.300 nan 0.000 0.476 62 L N 0.026 121.361 121.223 0.186 0.000 2.012 62 L HA -0.260 4.080 4.340 0.000 0.000 0.210 62 L C 2.422 179.277 176.870 -0.025 0.000 1.073 62 L CA 1.888 56.780 54.840 0.086 0.000 0.748 62 L CB -0.964 41.166 42.059 0.119 0.000 0.891 62 L HN 0.246 nan 8.230 nan 0.000 0.431 63 E N 0.095 120.286 120.200 -0.015 0.000 2.033 63 E HA -0.250 4.100 4.350 0.000 0.000 0.199 63 E C 2.006 178.562 176.600 -0.072 0.000 1.011 63 E CA 1.620 58.001 56.400 -0.032 0.000 0.815 63 E CB -0.236 29.453 29.700 -0.017 0.000 0.755 63 E HN 0.472 nan 8.360 nan 0.000 0.451 64 N N 0.431 119.063 118.700 -0.114 0.000 2.036 64 N HA -0.160 4.580 4.740 0.000 0.000 0.195 64 N C 2.041 177.452 175.510 -0.164 0.000 1.037 64 N CA 1.385 54.348 53.050 -0.145 0.000 0.855 64 N CB -0.672 37.702 38.487 -0.188 0.000 1.033 64 N HN 0.027 nan 8.380 nan 0.000 0.423 65 V N 1.656 121.421 119.914 -0.249 0.000 2.261 65 V HA -0.169 3.951 4.120 0.000 0.000 0.246 65 V C 2.310 178.356 176.094 -0.080 0.000 1.047 65 V CA 1.331 63.512 62.300 -0.198 0.000 1.015 65 V CB -0.571 31.082 31.823 -0.283 0.000 0.642 65 V HN 0.220 nan 8.190 nan 0.000 0.446 66 I N -0.259 120.274 120.570 -0.062 0.000 2.286 66 I HA -0.244 3.926 4.170 0.000 0.000 0.248 66 I C 2.781 178.889 176.117 -0.014 0.000 1.115 66 I CA 1.655 62.944 61.300 -0.018 0.000 1.392 66 I CB -0.479 37.517 38.000 -0.008 0.000 1.065 66 I HN 0.228 nan 8.210 nan 0.000 0.418 67 R N 1.100 121.578 120.500 -0.036 0.000 2.096 67 R HA -0.231 4.109 4.340 0.000 0.000 0.240 67 R C 1.817 178.087 176.300 -0.049 0.000 1.139 67 R CA 2.363 58.440 56.100 -0.040 0.000 0.952 67 R CB -0.194 30.074 30.300 -0.053 0.000 0.854 67 R HN 0.296 nan 8.270 nan 0.000 0.436 68 D N 0.014 120.379 120.400 -0.057 0.000 2.097 68 D HA -0.086 4.555 4.640 0.000 0.000 0.197 68 D C 1.781 178.091 176.300 0.016 0.000 0.984 68 D CA 1.525 55.472 54.000 -0.089 0.000 0.826 68 D CB -0.407 40.355 40.800 -0.062 0.000 0.973 68 D HN 0.372 nan 8.370 nan 0.000 0.460 69 A N 0.641 123.536 122.820 0.124 0.000 1.859 69 A HA -0.207 4.113 4.320 0.000 0.000 0.217 69 A C 2.508 180.193 177.584 0.168 0.000 1.198 69 A CA 1.860 54.025 52.037 0.214 0.000 0.629 69 A CB -1.060 18.004 19.000 0.107 0.000 0.830 69 A HN 0.148 nan 8.150 nan 0.000 0.446 70 V N -0.546 119.416 119.914 0.080 0.000 2.392 70 V HA -0.252 3.868 4.120 0.000 0.000 0.249 70 V C 2.713 178.844 176.094 0.061 0.000 1.059 70 V CA 2.498 64.836 62.300 0.063 0.000 1.051 70 V CB -1.172 30.669 31.823 0.030 0.000 0.658 70 V HN 0.660 nan 8.190 nan 0.000 0.455 71 T N -1.307 113.253 114.554 0.010 0.000 2.788 71 T HA -0.187 4.163 4.350 0.000 0.000 0.268 71 T C 1.709 176.422 174.700 0.020 0.000 1.044 71 T CA 1.682 63.756 62.100 -0.043 0.000 1.139 71 T CB -0.258 68.506 68.868 -0.174 0.000 0.867 71 T HN 0.527 nan 8.240 nan 0.000 0.454 72 Y N 1.529 121.868 120.300 0.065 0.000 2.200 72 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 72 Y C 2.910 178.884 175.900 0.123 0.000 1.137 72 Y CA 0.995 59.156 58.100 0.101 0.000 1.163 72 Y CB -1.090 37.447 38.460 0.128 0.000 0.988 72 Y HN 0.180 nan 8.280 nan 0.000 0.518 73 T N -0.169 114.537 114.554 0.253 0.000 2.607 73 T HA -0.237 4.113 4.350 0.000 0.000 0.267 73 T C 1.739 176.516 174.700 0.129 0.000 1.049 73 T CA 1.873 64.068 62.100 0.158 0.000 1.162 73 T CB -0.366 68.564 68.868 0.103 0.000 0.863 73 T HN 0.384 nan 8.240 nan 0.000 0.424 74 E N 0.012 120.277 120.200 0.109 0.000 2.049 74 E HA -0.236 4.114 4.350 0.000 0.000 0.198 74 E C 2.209 178.863 176.600 0.090 0.000 1.007 74 E CA 1.237 57.683 56.400 0.078 0.000 0.809 74 E CB -0.285 29.450 29.700 0.059 0.000 0.749 74 E HN 0.551 nan 8.360 nan 0.000 0.450 75 H N 0.097 119.200 119.070 0.054 0.000 2.387 75 H HA -0.075 4.481 4.556 0.000 0.000 0.299 75 H C 1.611 176.978 175.328 0.065 0.000 1.099 75 H CA 1.482 57.563 56.048 0.055 0.000 1.315 75 H CB 0.097 29.900 29.762 0.069 0.000 1.380 75 H HN 0.149 nan 8.280 nan 0.000 0.513 76 A N 0.775 123.671 122.820 0.126 0.000 2.255 76 A HA -0.005 4.315 4.320 0.000 0.000 0.206 76 A C 1.173 178.761 177.584 0.006 0.000 1.193 76 A CA 0.683 52.764 52.037 0.072 0.000 0.794 76 A CB -0.326 18.754 19.000 0.133 0.000 0.794 76 A HN 0.574 nan 8.150 nan 0.000 0.481 77 K N -1.620 118.767 120.400 -0.021 0.000 3.274 77 K HA -0.201 4.119 4.320 0.000 0.000 0.300 77 K C 0.056 176.659 176.600 0.005 0.000 1.230 77 K CA 1.135 57.410 56.287 -0.021 0.000 0.884 77 K CB -1.180 31.295 32.500 -0.042 0.000 1.242 77 K HN 0.639 nan 8.250 nan 0.000 0.467 78 R N 0.700 121.215 120.500 0.026 0.000 2.573 78 R HA 0.280 4.620 4.340 0.000 0.000 0.272 78 R C 0.864 177.181 176.300 0.028 0.000 1.009 78 R CA -0.540 55.577 56.100 0.029 0.000 1.059 78 R CB 0.761 31.084 30.300 0.040 0.000 1.112 78 R HN 0.009 nan 8.270 nan 0.000 0.517 79 K N 0.155 120.568 120.400 0.023 0.000 2.373 79 K HA 0.150 4.470 4.320 0.000 0.000 0.202 79 K C -0.745 175.868 176.600 0.022 0.000 1.025 79 K CA 0.325 56.624 56.287 0.020 0.000 1.115 79 K CB 0.852 33.361 32.500 0.015 0.000 0.858 79 K HN 0.457 nan 8.250 nan 0.000 0.525 80 T N 0.479 115.049 114.554 0.026 0.000 2.879 80 T HA 0.228 4.578 4.350 0.000 0.000 0.290 80 T C -0.729 173.989 174.700 0.030 0.000 0.993 80 T CA -0.572 61.543 62.100 0.024 0.000 0.975 80 T CB 2.216 71.096 68.868 0.020 0.000 0.981 80 T HN -0.251 nan 8.240 nan 0.000 0.439 81 V N 4.720 124.651 119.914 0.028 0.000 2.415 81 V HA 0.280 4.400 4.120 0.000 0.000 0.267 81 V C 1.272 177.375 176.094 0.016 0.000 1.042 81 V CA -0.429 61.890 62.300 0.031 0.000 1.000 81 V CB 0.082 31.922 31.823 0.028 0.000 1.015 81 V HN 1.080 nan 8.190 nan 0.000 0.478 82 T N 2.571 117.133 114.554 0.013 0.000 2.899 82 T HA 0.533 4.883 4.350 0.000 0.000 0.284 82 T C 1.369 176.044 174.700 -0.041 0.000 1.004 82 T CA -0.050 62.044 62.100 -0.010 0.000 1.043 82 T CB 1.736 70.595 68.868 -0.015 0.000 1.013 82 T HN 0.668 nan 8.240 nan 0.000 0.518 83 A N 2.058 124.854 122.820 -0.040 0.000 1.978 83 A HA -0.043 4.277 4.320 0.000 0.000 0.220 83 A C 2.388 179.887 177.584 -0.141 0.000 1.170 83 A CA 1.348 53.349 52.037 -0.060 0.000 0.636 83 A CB -0.879 18.143 19.000 0.036 0.000 0.810 83 A HN 0.795 nan 8.150 nan 0.000 0.448 84 M N 0.290 119.770 119.600 -0.199 0.000 2.080 84 M HA -0.157 4.323 4.480 0.000 0.000 0.260 84 M C 1.529 177.489 176.300 -0.566 0.000 1.068 84 M CA 1.659 56.672 55.300 -0.478 0.000 1.109 84 M CB -1.604 30.742 32.600 -0.425 0.000 1.342 84 M HN 0.394 nan 8.290 nan 0.000 0.405 85 D N -0.028 120.232 120.400 -0.233 0.000 2.123 85 D HA -0.116 4.524 4.640 0.000 0.000 0.196 85 D C 2.252 178.537 176.300 -0.026 0.000 0.992 85 D CA 1.121 55.083 54.000 -0.065 0.000 0.833 85 D CB -0.448 40.403 40.800 0.084 0.000 0.954 85 D HN 0.196 nan 8.370 nan 0.000 0.455 86 V N 0.773 120.648 119.914 -0.064 0.000 2.343 86 V HA -0.193 3.927 4.120 0.000 0.000 0.247 86 V C 2.681 178.743 176.094 -0.053 0.000 1.051 86 V CA 0.960 63.233 62.300 -0.044 0.000 1.036 86 V CB -0.418 31.349 31.823 -0.093 0.000 0.654 86 V HN 0.057 nan 8.190 nan 0.000 0.451 87 V N -0.985 118.850 119.914 -0.131 0.000 2.295 87 V HA -0.261 3.859 4.120 0.000 0.000 0.246 87 V C 2.300 178.398 176.094 0.008 0.000 1.049 87 V CA 2.034 64.280 62.300 -0.091 0.000 1.024 87 V CB -0.795 30.931 31.823 -0.161 0.000 0.648 87 V HN 0.483 nan 8.190 nan 0.000 0.447 88 Y N 0.785 121.023 120.300 -0.103 0.000 2.165 88 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 88 Y C 2.558 178.486 175.900 0.046 0.000 1.155 88 Y CA 0.900 58.898 58.100 -0.169 0.000 1.164 88 Y CB -1.436 36.629 38.460 -0.659 0.000 0.978 88 Y HN 0.211 nan 8.280 nan 0.000 0.513 89 A N -0.024 122.983 122.820 0.312 0.000 1.902 89 A HA -0.139 4.182 4.320 0.000 0.000 0.217 89 A C 2.386 180.050 177.584 0.133 0.000 1.181 89 A CA 1.509 53.729 52.037 0.306 0.000 0.623 89 A CB -1.109 18.025 19.000 0.223 0.000 0.818 89 A HN 0.445 nan 8.150 nan 0.000 0.443 90 L N -0.850 120.425 121.223 0.087 0.000 2.017 90 L HA -0.212 4.128 4.340 0.000 0.000 0.208 90 L C 2.623 179.538 176.870 0.074 0.000 1.073 90 L CA 1.979 56.852 54.840 0.054 0.000 0.745 90 L CB -0.428 41.665 42.059 0.056 0.000 0.894 90 L HN 0.427 nan 8.230 nan 0.000 0.432 91 K N 0.155 120.619 120.400 0.106 0.000 2.113 91 K HA -0.207 4.113 4.320 0.000 0.000 0.208 91 K C 2.255 178.905 176.600 0.084 0.000 1.047 91 K CA 1.434 57.783 56.287 0.103 0.000 0.928 91 K CB 0.026 32.605 32.500 0.132 0.000 0.716 91 K HN 0.189 nan 8.250 nan 0.000 0.446 92 R N -0.304 120.254 120.500 0.098 0.000 2.092 92 R HA -0.069 4.271 4.340 0.000 0.000 0.231 92 R C 2.168 178.486 176.300 0.030 0.000 1.119 92 R CA 1.042 57.182 56.100 0.067 0.000 0.970 92 R CB -0.101 30.248 30.300 0.081 0.000 0.864 92 R HN 0.236 nan 8.270 nan 0.000 0.440 93 Q N -0.426 119.385 119.800 0.018 0.000 2.364 93 Q HA -0.000 4.340 4.340 0.000 0.000 0.207 93 Q C 1.088 177.094 176.000 0.010 0.000 0.970 93 Q CA 1.141 56.935 55.803 -0.015 0.000 0.888 93 Q CB 0.124 28.820 28.738 -0.070 0.000 0.951 93 Q HN 0.607 nan 8.270 nan 0.000 0.469 94 G N 1.041 109.858 108.800 0.029 0.000 2.149 94 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 94 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 94 G C 0.381 175.305 174.900 0.040 0.000 1.018 94 G CA 0.057 45.176 45.100 0.032 0.000 0.728 94 G HN 0.179 nan 8.290 nan 0.000 0.508 95 R N 0.376 120.907 120.500 0.052 0.000 2.633 95 R HA 0.174 4.514 4.340 0.000 0.000 0.348 95 R C 0.764 177.099 176.300 0.058 0.000 1.100 95 R CA 0.148 56.292 56.100 0.074 0.000 1.068 95 R CB -0.107 30.267 30.300 0.124 0.000 1.351 95 R HN 0.349 nan 8.270 nan 0.000 0.575 96 T N 2.164 116.742 114.554 0.040 0.000 2.588 96 T HA -0.149 4.201 4.350 0.000 0.000 0.236 96 T C 0.004 174.707 174.700 0.005 0.000 1.027 96 T CA 0.901 63.024 62.100 0.039 0.000 1.167 96 T CB -0.023 68.857 68.868 0.020 0.000 1.014 96 T HN 0.079 nan 8.240 nan 0.000 0.476 97 L N 5.988 127.260 121.223 0.082 0.000 2.333 97 L HA 0.536 4.876 4.340 0.000 0.000 0.280 97 L C -1.265 175.794 176.870 0.314 0.000 1.004 97 L CA -0.751 54.164 54.840 0.125 0.000 0.820 97 L CB 0.994 43.130 42.059 0.127 0.000 1.247 97 L HN 0.443 nan 8.230 nan 0.000 0.416 98 Y N 3.774 124.152 120.300 0.130 0.000 2.334 98 Y HA 0.627 5.177 4.550 0.000 0.000 0.328 98 Y C 1.262 177.226 175.900 0.107 0.000 1.130 98 Y CA -0.922 57.236 58.100 0.098 0.000 1.163 98 Y CB 1.759 40.249 38.460 0.049 0.000 1.207 98 Y HN 0.755 nan 8.280 nan 0.000 0.471 99 G N 1.339 110.230 108.800 0.151 0.000 2.229 99 G HA2 -0.228 3.732 3.960 0.000 0.000 0.189 99 G HA3 -0.228 3.732 3.960 0.000 0.000 0.189 99 G C -0.074 174.526 174.900 -0.501 0.000 1.000 99 G CA -0.373 44.617 45.100 -0.182 0.000 0.663 99 G HN 0.452 nan 8.290 nan 0.000 0.493 100 F N 1.126 121.085 119.950 0.014 0.000 2.814 100 F HA 0.574 5.101 4.527 0.000 0.000 0.326 100 F C 1.328 177.096 175.800 -0.053 0.000 1.159 100 F CA 0.505 58.494 58.000 -0.020 0.000 1.234 100 F CB 1.140 40.128 39.000 -0.020 0.000 1.016 100 F HN 0.651 nan 8.300 nan 0.000 0.510 101 G N -0.360 108.466 108.800 0.042 0.000 2.251 101 G HA2 0.412 4.372 3.960 0.000 0.000 0.058 101 G HA3 0.412 4.372 3.960 0.000 0.000 0.058 101 G C -0.279 174.610 174.900 -0.018 0.000 0.922 101 G CA 0.139 45.236 45.100 -0.005 0.000 1.133 101 G HN 0.698 nan 8.290 nan 0.000 0.410 102 G N 0.000 108.798 108.800 -0.003 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925