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 3afa_1_B DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 25 N HA 0.000 nan 4.740 nan 0.000 0.000 25 N C 0.000 175.518 175.510 0.013 0.000 0.000 25 N CA 0.000 53.056 53.050 0.011 0.000 0.000 25 N CB 0.000 38.494 38.487 0.012 0.000 0.000 26 I N 2.341 122.921 120.570 0.017 0.000 2.567 26 I HA -0.158 4.012 4.170 0.000 0.000 0.257 26 I C 1.509 177.638 176.117 0.020 0.000 1.184 26 I CA 1.321 62.634 61.300 0.021 0.000 1.451 26 I CB 0.251 38.266 38.000 0.025 0.000 1.089 26 I HN 0.074 nan 8.210 nan 0.000 0.441 27 Q N 0.255 120.065 119.800 0.015 0.000 2.436 27 Q HA -0.032 4.308 4.340 0.000 0.000 0.209 27 Q C 2.097 178.101 176.000 0.006 0.000 0.965 27 Q CA 1.056 56.866 55.803 0.012 0.000 0.910 27 Q CB -0.416 28.327 28.738 0.008 0.000 0.980 27 Q HN 0.637 nan 8.270 nan 0.000 0.491 28 G N 0.826 109.630 108.800 0.007 0.000 2.432 28 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 28 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 28 G C 0.600 175.503 174.900 0.005 0.000 1.135 28 G CA 0.046 45.149 45.100 0.004 0.000 0.767 28 G HN 0.247 nan 8.290 nan 0.000 0.550 29 I N 2.873 123.450 120.570 0.012 0.000 2.471 29 I HA 0.159 4.329 4.170 0.000 0.000 0.294 29 I C 1.161 177.285 176.117 0.013 0.000 1.123 29 I CA -0.443 60.866 61.300 0.015 0.000 1.336 29 I CB 0.149 38.163 38.000 0.024 0.000 1.430 29 I HN 0.038 nan 8.210 nan 0.000 0.533 30 T N 2.094 116.647 114.554 -0.001 0.000 2.882 30 T HA 0.241 4.591 4.350 0.000 0.000 0.287 30 T C 1.240 175.915 174.700 -0.041 0.000 1.014 30 T CA -0.748 61.336 62.100 -0.027 0.000 1.049 30 T CB 1.286 70.131 68.868 -0.038 0.000 1.001 30 T HN 0.640 nan 8.240 nan 0.000 0.525 31 K N 1.608 121.924 120.400 -0.140 0.000 2.000 31 K HA -0.112 4.208 4.320 0.000 0.000 0.218 31 K C -0.588 175.916 176.600 -0.160 0.000 1.053 31 K CA 1.732 57.821 56.287 -0.331 0.000 0.946 31 K CB -1.370 30.744 32.500 -0.643 0.000 0.723 31 K HN 0.530 nan 8.250 nan 0.000 0.446 32 P HA -0.215 nan 4.420 nan 0.000 0.217 32 P C 0.992 178.290 177.300 -0.003 0.000 1.151 32 P CA 2.180 65.249 63.100 -0.051 0.000 0.849 32 P CB -0.122 31.548 31.700 -0.051 0.000 0.787 33 A N -0.497 122.322 122.820 -0.001 0.000 1.968 33 A HA -0.071 4.250 4.320 0.000 0.000 0.217 33 A C 2.329 179.935 177.584 0.037 0.000 1.169 33 A CA 0.982 53.027 52.037 0.014 0.000 0.638 33 A CB -1.328 17.677 19.000 0.007 0.000 0.812 33 A HN 0.154 nan 8.150 nan 0.000 0.446 34 I N -0.983 119.632 120.570 0.074 0.000 2.500 34 I HA -0.163 4.007 4.170 0.000 0.000 0.252 34 I C 2.565 178.761 176.117 0.132 0.000 1.142 34 I CA 0.478 61.849 61.300 0.119 0.000 1.451 34 I CB -0.248 37.890 38.000 0.231 0.000 1.093 34 I HN 0.225 nan 8.210 nan 0.000 0.430 35 R N 0.998 121.592 120.500 0.157 0.000 2.070 35 R HA -0.113 4.228 4.340 0.000 0.000 0.233 35 R C 2.343 178.682 176.300 0.064 0.000 1.137 35 R CA 1.257 57.439 56.100 0.136 0.000 0.945 35 R CB -0.693 29.669 30.300 0.103 0.000 0.845 35 R HN 0.393 nan 8.270 nan 0.000 0.430 36 R N 0.708 121.234 120.500 0.042 0.000 2.094 36 R HA -0.130 4.210 4.340 0.000 0.000 0.239 36 R C 2.561 178.870 176.300 0.014 0.000 1.137 36 R CA 1.502 57.615 56.100 0.022 0.000 0.943 36 R CB -0.665 29.643 30.300 0.014 0.000 0.850 36 R HN 0.180 nan 8.270 nan 0.000 0.433 37 L N 0.162 121.393 121.223 0.013 0.000 2.012 37 L HA -0.221 4.119 4.340 0.000 0.000 0.210 37 L C 2.735 179.601 176.870 -0.007 0.000 1.073 37 L CA 1.495 56.333 54.840 -0.004 0.000 0.748 37 L CB -0.615 41.437 42.059 -0.012 0.000 0.891 37 L HN 0.280 nan 8.230 nan 0.000 0.431 38 A N -0.511 122.311 122.820 0.003 0.000 1.972 38 A HA -0.183 4.137 4.320 0.000 0.000 0.219 38 A C 2.382 179.965 177.584 -0.003 0.000 1.169 38 A CA 1.308 53.341 52.037 -0.006 0.000 0.635 38 A CB -0.380 18.619 19.000 -0.002 0.000 0.810 38 A HN 0.258 nan 8.150 nan 0.000 0.446 39 R N -0.603 119.901 120.500 0.006 0.000 2.066 39 R HA -0.083 4.257 4.340 0.000 0.000 0.232 39 R C 2.294 178.593 176.300 -0.001 0.000 1.131 39 R CA 1.578 57.681 56.100 0.005 0.000 0.955 39 R CB -0.684 29.622 30.300 0.010 0.000 0.851 39 R HN 0.667 nan 8.270 nan 0.000 0.432 40 R N 0.377 120.876 120.500 -0.003 0.000 2.193 40 R HA -0.068 4.272 4.340 0.000 0.000 0.229 40 R C 1.763 178.056 176.300 -0.011 0.000 1.110 40 R CA 1.429 57.525 56.100 -0.006 0.000 0.988 40 R CB -0.308 29.988 30.300 -0.008 0.000 0.871 40 R HN 0.267 nan 8.270 nan 0.000 0.458 41 G N -1.296 107.495 108.800 -0.014 0.000 2.985 41 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 41 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 41 G C 0.808 175.699 174.900 -0.015 0.000 1.165 41 G CA 0.278 45.367 45.100 -0.019 0.000 0.776 41 G HN 0.505 nan 8.290 nan 0.000 0.541 42 G N -1.043 107.750 108.800 -0.010 0.000 2.143 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.249 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.249 42 G C 0.248 175.143 174.900 -0.009 0.000 0.981 42 G CA 0.107 45.202 45.100 -0.009 0.000 0.665 42 G HN 0.670 nan 8.290 nan 0.000 0.528 43 V N 1.000 120.908 119.914 -0.010 0.000 2.508 43 V HA 0.333 4.453 4.120 0.000 0.000 0.281 43 V C 1.576 177.667 176.094 -0.004 0.000 1.041 43 V CA 1.035 63.328 62.300 -0.012 0.000 1.016 43 V CB 1.526 33.338 31.823 -0.019 0.000 0.984 43 V HN 0.434 nan 8.190 nan 0.000 0.478 44 K N 4.311 124.709 120.400 -0.004 0.000 2.168 44 K HA 0.173 4.493 4.320 0.000 0.000 0.201 44 K C 1.005 177.608 176.600 0.005 0.000 1.049 44 K CA 0.382 56.669 56.287 0.001 0.000 0.974 44 K CB 0.358 32.858 32.500 -0.001 0.000 0.792 44 K HN 0.568 nan 8.250 nan 0.000 0.463 45 R N 0.824 121.324 120.500 -0.001 0.000 2.561 45 R HA 0.432 4.772 4.340 0.000 0.000 0.297 45 R C -1.420 174.873 176.300 -0.011 0.000 0.969 45 R CA -0.465 55.636 56.100 0.002 0.000 0.879 45 R CB 1.338 31.637 30.300 -0.000 0.000 1.178 45 R HN 0.063 nan 8.270 nan 0.000 0.445 46 I N 2.420 122.988 120.570 -0.003 0.000 2.406 46 I HA 0.201 4.371 4.170 0.000 0.000 0.290 46 I C 0.171 176.255 176.117 -0.055 0.000 0.999 46 I CA -0.663 60.608 61.300 -0.048 0.000 1.124 46 I CB 2.035 40.007 38.000 -0.047 0.000 1.289 46 I HN 0.559 nan 8.210 nan 0.000 0.441 47 S N 3.873 119.513 115.700 -0.099 0.000 2.572 47 S HA 0.167 4.637 4.470 0.000 0.000 0.279 47 S C 1.455 175.992 174.600 -0.106 0.000 1.341 47 S CA 0.138 58.293 58.200 -0.075 0.000 1.043 47 S CB 1.322 64.478 63.200 -0.074 0.000 0.887 47 S HN 0.850 nan 8.310 nan 0.000 0.516 48 G N 3.066 111.870 108.800 0.006 0.000 2.479 48 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 48 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 48 G C 1.049 175.985 174.900 0.060 0.000 1.115 48 G CA 0.672 45.835 45.100 0.105 0.000 0.757 48 G HN 0.730 nan 8.290 nan 0.000 0.560 49 L N 0.413 121.615 121.223 -0.035 0.000 2.558 49 L HA 0.197 4.537 4.340 0.000 0.000 0.225 49 L C 2.322 179.125 176.870 -0.111 0.000 1.128 49 L CA -0.400 54.420 54.840 -0.034 0.000 0.868 49 L CB -0.098 41.946 42.059 -0.026 0.000 1.006 49 L HN 0.049 nan 8.230 nan 0.000 0.454 50 I N -0.193 120.211 120.570 -0.277 0.000 2.286 50 I HA -0.288 3.882 4.170 0.000 0.000 0.248 50 I C 2.524 178.434 176.117 -0.344 0.000 1.115 50 I CA 1.869 62.955 61.300 -0.357 0.000 1.392 50 I CB -0.782 36.914 38.000 -0.506 0.000 1.065 50 I HN 0.232 nan 8.210 nan 0.000 0.418 51 Y N 1.193 121.490 120.300 -0.005 0.000 2.097 51 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 51 Y C 2.664 178.562 175.900 -0.003 0.000 1.152 51 Y CA 1.109 59.206 58.100 -0.005 0.000 1.136 51 Y CB -0.864 37.593 38.460 -0.004 0.000 0.975 51 Y HN 0.153 nan 8.280 nan 0.000 0.498 52 E N 0.148 120.417 120.200 0.115 0.000 2.106 52 E HA -0.191 4.159 4.350 0.000 0.000 0.192 52 E C 2.135 178.752 176.600 0.028 0.000 0.984 52 E CA 1.113 57.554 56.400 0.068 0.000 0.806 52 E CB -0.154 29.579 29.700 0.056 0.000 0.750 52 E HN 0.488 nan 8.360 nan 0.000 0.458 53 E N 0.340 120.539 120.200 -0.003 0.000 2.051 53 E HA -0.125 4.225 4.350 0.000 0.000 0.192 53 E C 1.937 178.531 176.600 -0.010 0.000 0.991 53 E CA 1.860 58.251 56.400 -0.015 0.000 0.799 53 E CB -0.225 29.451 29.700 -0.041 0.000 0.748 53 E HN 0.076 nan 8.360 nan 0.000 0.449 54 T N 0.442 114.985 114.554 -0.020 0.000 2.720 54 T HA -0.133 4.217 4.350 0.000 0.000 0.268 54 T C 1.795 176.502 174.700 0.013 0.000 1.037 54 T CA 1.472 63.565 62.100 -0.011 0.000 1.144 54 T CB -0.225 68.635 68.868 -0.013 0.000 0.864 54 T HN 0.194 nan 8.240 nan 0.000 0.444 55 R N 0.471 120.990 120.500 0.032 0.000 2.081 55 R HA -0.030 4.310 4.340 0.000 0.000 0.235 55 R C 2.906 179.226 176.300 0.034 0.000 1.131 55 R CA 1.301 57.423 56.100 0.037 0.000 0.960 55 R CB -0.726 29.602 30.300 0.045 0.000 0.856 55 R HN 0.441 nan 8.270 nan 0.000 0.436 56 G N 0.512 109.329 108.800 0.029 0.000 2.418 56 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 56 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 56 G C 1.474 176.397 174.900 0.038 0.000 1.158 56 G CA 0.680 45.797 45.100 0.029 0.000 0.771 56 G HN 0.122 nan 8.290 nan 0.000 0.545 57 V N 0.989 120.922 119.914 0.032 0.000 2.307 57 V HA -0.116 4.004 4.120 0.000 0.000 0.245 57 V C 2.671 178.811 176.094 0.077 0.000 1.045 57 V CA 1.618 63.945 62.300 0.045 0.000 1.024 57 V CB -0.516 31.317 31.823 0.017 0.000 0.651 57 V HN 0.422 nan 8.190 nan 0.000 0.449 58 L N 0.129 121.382 121.223 0.050 0.000 2.043 58 L HA -0.285 4.056 4.340 0.000 0.000 0.212 58 L C 2.578 179.525 176.870 0.129 0.000 1.075 58 L CA 2.398 57.278 54.840 0.066 0.000 0.752 58 L CB -0.330 41.746 42.059 0.027 0.000 0.891 58 L HN 0.322 nan 8.230 nan 0.000 0.432 59 K N -0.807 119.646 120.400 0.088 0.000 2.057 59 K HA -0.139 4.181 4.320 0.000 0.000 0.206 59 K C 1.853 178.503 176.600 0.083 0.000 1.050 59 K CA 1.596 57.930 56.287 0.078 0.000 0.935 59 K CB -0.009 32.521 32.500 0.050 0.000 0.715 59 K HN 0.267 nan 8.250 nan 0.000 0.439 60 V N 1.049 121.015 119.914 0.086 0.000 2.407 60 V HA -0.207 3.913 4.120 0.000 0.000 0.248 60 V C 1.947 178.091 176.094 0.083 0.000 1.055 60 V CA 1.737 64.078 62.300 0.068 0.000 1.049 60 V CB -0.546 31.314 31.823 0.063 0.000 0.662 60 V HN 0.342 nan 8.190 nan 0.000 0.455 61 F N 0.259 120.209 119.950 -0.000 0.000 2.075 61 F HA -0.178 4.350 4.527 0.000 0.000 0.297 61 F C 2.056 177.856 175.800 -0.001 0.000 1.113 61 F CA 1.786 59.786 58.000 -0.001 0.000 1.218 61 F CB -0.167 38.831 39.000 -0.003 0.000 0.984 61 F HN 0.020 nan 8.300 nan 0.000 0.472 62 L N 0.031 121.353 121.223 0.165 0.000 2.056 62 L HA -0.192 4.148 4.340 0.000 0.000 0.207 62 L C 2.380 179.226 176.870 -0.039 0.000 1.078 62 L CA 1.563 56.438 54.840 0.058 0.000 0.749 62 L CB -0.732 41.395 42.059 0.114 0.000 0.901 62 L HN 0.202 nan 8.230 nan 0.000 0.433 63 E N -0.003 120.186 120.200 -0.018 0.000 2.038 63 E HA -0.218 4.132 4.350 0.000 0.000 0.195 63 E C 1.939 178.498 176.600 -0.069 0.000 1.000 63 E CA 1.325 57.707 56.400 -0.030 0.000 0.803 63 E CB -0.190 29.503 29.700 -0.012 0.000 0.750 63 E HN 0.457 nan 8.360 nan 0.000 0.448 64 N N 0.607 119.244 118.700 -0.104 0.000 2.069 64 N HA -0.146 4.594 4.740 0.000 0.000 0.191 64 N C 2.008 177.419 175.510 -0.166 0.000 1.031 64 N CA 1.079 54.050 53.050 -0.133 0.000 0.852 64 N CB -0.521 37.870 38.487 -0.159 0.000 1.018 64 N HN 0.012 nan 8.380 nan 0.000 0.423 65 V N 1.780 121.533 119.914 -0.268 0.000 2.270 65 V HA -0.135 3.985 4.120 0.000 0.000 0.245 65 V C 2.329 178.363 176.094 -0.100 0.000 1.043 65 V CA 1.150 63.309 62.300 -0.235 0.000 1.014 65 V CB -0.416 31.174 31.823 -0.389 0.000 0.645 65 V HN 0.222 nan 8.190 nan 0.000 0.447 66 I N -0.162 120.360 120.570 -0.080 0.000 2.208 66 I HA -0.279 3.891 4.170 0.000 0.000 0.245 66 I C 2.759 178.866 176.117 -0.016 0.000 1.097 66 I CA 1.823 63.106 61.300 -0.029 0.000 1.363 66 I CB -0.491 37.498 38.000 -0.019 0.000 1.051 66 I HN 0.270 nan 8.210 nan 0.000 0.413 67 R N 1.143 121.623 120.500 -0.033 0.000 2.080 67 R HA -0.231 4.109 4.340 0.000 0.000 0.236 67 R C 1.887 178.167 176.300 -0.033 0.000 1.137 67 R CA 2.334 58.415 56.100 -0.032 0.000 0.943 67 R CB -0.217 30.057 30.300 -0.043 0.000 0.846 67 R HN 0.269 nan 8.270 nan 0.000 0.431 68 D N 0.085 120.464 120.400 -0.034 0.000 2.117 68 D HA -0.114 4.526 4.640 0.000 0.000 0.197 68 D C 1.757 178.095 176.300 0.062 0.000 0.987 68 D CA 1.573 55.552 54.000 -0.034 0.000 0.829 68 D CB -0.323 40.483 40.800 0.011 0.000 0.961 68 D HN 0.420 nan 8.370 nan 0.000 0.460 69 A N 0.470 123.368 122.820 0.130 0.000 1.858 69 A HA -0.156 4.164 4.320 0.000 0.000 0.216 69 A C 2.497 180.181 177.584 0.167 0.000 1.190 69 A CA 1.444 53.609 52.037 0.213 0.000 0.617 69 A CB -0.891 18.171 19.000 0.102 0.000 0.827 69 A HN 0.150 nan 8.150 nan 0.000 0.443 70 V N 0.104 120.065 119.914 0.078 0.000 2.568 70 V HA -0.225 3.895 4.120 0.000 0.000 0.253 70 V C 2.650 178.773 176.094 0.049 0.000 1.072 70 V CA 2.365 64.700 62.300 0.058 0.000 1.084 70 V CB -1.218 30.620 31.823 0.026 0.000 0.676 70 V HN 0.640 nan 8.190 nan 0.000 0.469 71 T N -1.161 113.392 114.554 -0.001 0.000 2.867 71 T HA -0.152 4.198 4.350 0.000 0.000 0.268 71 T C 1.726 176.404 174.700 -0.037 0.000 1.057 71 T CA 1.411 63.472 62.100 -0.066 0.000 1.136 71 T CB -0.303 68.454 68.868 -0.184 0.000 0.874 71 T HN 0.477 nan 8.240 nan 0.000 0.466 72 Y N 1.685 122.022 120.300 0.063 0.000 2.314 72 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 72 Y C 2.866 178.837 175.900 0.118 0.000 1.129 72 Y CA 0.588 58.744 58.100 0.093 0.000 1.201 72 Y CB -0.926 37.603 38.460 0.115 0.000 0.999 72 Y HN 0.172 nan 8.280 nan 0.000 0.541 73 T N -0.567 114.126 114.554 0.232 0.000 2.668 73 T HA -0.201 4.149 4.350 0.000 0.000 0.262 73 T C 1.771 176.540 174.700 0.115 0.000 1.045 73 T CA 1.612 63.802 62.100 0.151 0.000 1.152 73 T CB -0.275 68.654 68.868 0.100 0.000 0.864 73 T HN 0.325 nan 8.240 nan 0.000 0.419 74 E N -0.027 120.227 120.200 0.091 0.000 2.085 74 E HA -0.223 4.127 4.350 0.000 0.000 0.194 74 E C 2.175 178.810 176.600 0.058 0.000 0.994 74 E CA 0.912 57.346 56.400 0.056 0.000 0.801 74 E CB -0.121 29.603 29.700 0.039 0.000 0.743 74 E HN 0.532 nan 8.360 nan 0.000 0.453 75 H N -0.502 118.585 119.070 0.027 0.000 2.387 75 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 75 H C 1.471 176.826 175.328 0.043 0.000 1.090 75 H CA 1.467 57.531 56.048 0.025 0.000 1.332 75 H CB 0.154 29.930 29.762 0.024 0.000 1.386 75 H HN 0.191 nan 8.280 nan 0.000 0.516 76 A N 0.770 123.646 122.820 0.093 0.000 2.259 76 A HA 0.047 4.367 4.320 0.000 0.000 0.208 76 A C 0.950 178.534 177.584 -0.001 0.000 1.201 76 A CA 0.344 52.414 52.037 0.055 0.000 0.824 76 A CB -0.250 18.827 19.000 0.129 0.000 0.838 76 A HN 0.513 nan 8.150 nan 0.000 0.485 77 K N -0.776 119.610 120.400 -0.023 0.000 3.071 77 K HA -0.193 4.127 4.320 0.000 0.000 0.265 77 K C -0.130 176.473 176.600 0.005 0.000 1.060 77 K CA 0.894 57.168 56.287 -0.021 0.000 0.767 77 K CB -1.245 31.229 32.500 -0.042 0.000 1.241 77 K HN 0.649 nan 8.250 nan 0.000 0.486 78 R N 0.183 120.698 120.500 0.026 0.000 2.782 78 R HA 0.347 4.687 4.340 0.000 0.000 0.258 78 R C 0.878 177.195 176.300 0.028 0.000 1.055 78 R CA -0.924 55.194 56.100 0.030 0.000 1.065 78 R CB 0.744 31.070 30.300 0.044 0.000 1.172 78 R HN -0.067 nan 8.270 nan 0.000 0.510 79 K N 0.354 120.768 120.400 0.024 0.000 2.402 79 K HA 0.160 4.480 4.320 0.000 0.000 0.204 79 K C -0.374 176.241 176.600 0.024 0.000 1.056 79 K CA 0.374 56.673 56.287 0.021 0.000 1.069 79 K CB 1.394 33.903 32.500 0.015 0.000 0.888 79 K HN 0.522 nan 8.250 nan 0.000 0.546 80 T N 1.505 116.076 114.554 0.029 0.000 2.786 80 T HA 0.292 4.642 4.350 0.000 0.000 0.283 80 T C -0.080 174.642 174.700 0.036 0.000 0.992 80 T CA -0.510 61.607 62.100 0.028 0.000 0.954 80 T CB 2.490 71.374 68.868 0.026 0.000 0.934 80 T HN -0.277 nan 8.240 nan 0.000 0.440 81 V N 4.906 124.839 119.914 0.033 0.000 2.470 81 V HA 0.304 4.424 4.120 0.000 0.000 0.276 81 V C 1.183 177.294 176.094 0.027 0.000 1.040 81 V CA -0.449 61.874 62.300 0.038 0.000 1.008 81 V CB 0.287 32.127 31.823 0.030 0.000 0.990 81 V HN 1.091 nan 8.190 nan 0.000 0.477 82 T N 2.387 116.959 114.554 0.030 0.000 2.934 82 T HA 0.600 4.950 4.350 0.000 0.000 0.283 82 T C 1.315 176.004 174.700 -0.018 0.000 1.005 82 T CA -0.081 62.026 62.100 0.012 0.000 1.041 82 T CB 1.828 70.706 68.868 0.016 0.000 1.042 82 T HN 0.670 nan 8.240 nan 0.000 0.505 83 A N 1.852 124.661 122.820 -0.018 0.000 1.917 83 A HA -0.080 4.240 4.320 0.000 0.000 0.219 83 A C 2.352 179.871 177.584 -0.109 0.000 1.182 83 A CA 1.562 53.576 52.037 -0.039 0.000 0.633 83 A CB -0.937 18.106 19.000 0.071 0.000 0.819 83 A HN 0.775 nan 8.150 nan 0.000 0.448 84 M N 0.113 119.624 119.600 -0.148 0.000 2.149 84 M HA -0.144 4.336 4.480 0.000 0.000 0.261 84 M C 1.489 177.523 176.300 -0.442 0.000 1.064 84 M CA 1.408 56.475 55.300 -0.387 0.000 1.102 84 M CB -1.524 30.877 32.600 -0.333 0.000 1.369 84 M HN 0.398 nan 8.290 nan 0.000 0.408 85 D N -0.163 120.158 120.400 -0.132 0.000 2.104 85 D HA -0.112 4.528 4.640 0.000 0.000 0.194 85 D C 2.239 178.533 176.300 -0.010 0.000 0.994 85 D CA 1.192 55.199 54.000 0.012 0.000 0.830 85 D CB -0.222 40.644 40.800 0.110 0.000 0.959 85 D HN 0.186 nan 8.370 nan 0.000 0.452 86 V N 0.954 120.835 119.914 -0.054 0.000 2.295 86 V HA -0.207 3.913 4.120 0.000 0.000 0.246 86 V C 2.750 178.796 176.094 -0.079 0.000 1.049 86 V CA 1.018 63.285 62.300 -0.056 0.000 1.024 86 V CB -0.550 31.212 31.823 -0.101 0.000 0.648 86 V HN 0.039 nan 8.190 nan 0.000 0.447 87 V N -0.889 118.930 119.914 -0.159 0.000 2.324 87 V HA -0.300 3.820 4.120 0.000 0.000 0.250 87 V C 2.280 178.311 176.094 -0.105 0.000 1.060 87 V CA 2.189 64.397 62.300 -0.154 0.000 1.042 87 V CB -0.818 30.862 31.823 -0.239 0.000 0.650 87 V HN 0.530 nan 8.190 nan 0.000 0.450 88 Y N 0.400 120.613 120.300 -0.145 0.000 2.242 88 Y HA -0.020 4.531 4.550 0.001 0.000 0.291 88 Y C 2.465 178.326 175.900 -0.065 0.000 1.137 88 Y CA 0.597 58.548 58.100 -0.249 0.000 1.181 88 Y CB -1.247 36.757 38.460 -0.761 0.000 0.989 88 Y HN 0.194 nan 8.280 nan 0.000 0.527 89 A N 0.148 123.072 122.820 0.174 0.000 1.877 89 A HA -0.140 4.180 4.320 0.000 0.000 0.216 89 A C 2.293 179.931 177.584 0.090 0.000 1.186 89 A CA 1.517 53.681 52.037 0.212 0.000 0.620 89 A CB -1.141 17.944 19.000 0.142 0.000 0.822 89 A HN 0.432 nan 8.150 nan 0.000 0.443 90 L N -0.674 120.573 121.223 0.040 0.000 2.079 90 L HA -0.210 4.130 4.340 0.000 0.000 0.210 90 L C 2.626 179.528 176.870 0.053 0.000 1.081 90 L CA 1.907 56.761 54.840 0.023 0.000 0.752 90 L CB -0.361 41.714 42.059 0.027 0.000 0.896 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 K N 0.100 120.549 120.400 0.082 0.000 2.057 91 K HA -0.156 4.164 4.320 0.000 0.000 0.206 91 K C 2.319 178.968 176.600 0.083 0.000 1.050 91 K CA 1.136 57.478 56.287 0.093 0.000 0.935 91 K CB 0.052 32.628 32.500 0.127 0.000 0.715 91 K HN 0.190 nan 8.250 nan 0.000 0.439 92 R N 0.061 120.622 120.500 0.102 0.000 2.096 92 R HA -0.083 4.257 4.340 0.000 0.000 0.235 92 R C 1.832 178.158 176.300 0.042 0.000 1.127 92 R CA 1.003 57.153 56.100 0.084 0.000 0.968 92 R CB -0.042 30.328 30.300 0.117 0.000 0.861 92 R HN 0.269 nan 8.270 nan 0.000 0.440 93 Q N -0.308 119.507 119.800 0.025 0.000 2.415 93 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 93 Q C 0.692 176.704 176.000 0.020 0.000 0.946 93 Q CA 0.627 56.427 55.803 -0.004 0.000 0.951 93 Q CB 0.699 29.396 28.738 -0.068 0.000 1.026 93 Q HN 0.556 nan 8.270 nan 0.000 0.510 94 G N 2.122 110.943 108.800 0.034 0.000 2.249 94 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 94 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 94 G C 0.284 175.212 174.900 0.048 0.000 1.036 94 G CA 0.116 45.239 45.100 0.038 0.000 0.824 94 G HN 0.170 nan 8.290 nan 0.000 0.504 95 R N 0.249 120.783 120.500 0.056 0.000 2.727 95 R HA 0.200 4.540 4.340 0.000 0.000 0.410 95 R C 0.661 176.995 176.300 0.058 0.000 1.101 95 R CA -0.082 56.064 56.100 0.078 0.000 1.045 95 R CB -0.467 29.919 30.300 0.143 0.000 1.380 95 R HN 0.302 nan 8.270 nan 0.000 0.587 96 T N 2.047 116.624 114.554 0.038 0.000 2.777 96 T HA -0.084 4.266 4.350 0.000 0.000 0.273 96 T C 0.133 174.842 174.700 0.015 0.000 1.016 96 T CA 0.761 62.887 62.100 0.042 0.000 1.156 96 T CB 0.184 69.071 68.868 0.031 0.000 1.019 96 T HN 0.096 nan 8.240 nan 0.000 0.503 97 L N 5.287 126.566 121.223 0.094 0.000 2.362 97 L HA 0.540 4.880 4.340 0.000 0.000 0.275 97 L C -1.400 175.667 176.870 0.328 0.000 0.998 97 L CA -0.782 54.141 54.840 0.138 0.000 0.820 97 L CB 1.102 43.239 42.059 0.130 0.000 1.270 97 L HN 0.450 nan 8.230 nan 0.000 0.415 98 Y N 3.682 124.049 120.300 0.112 0.000 2.334 98 Y HA 0.643 5.193 4.550 -0.000 0.000 0.328 98 Y C 1.246 177.199 175.900 0.088 0.000 1.130 98 Y CA -0.904 57.244 58.100 0.079 0.000 1.163 98 Y CB 1.828 40.310 38.460 0.038 0.000 1.207 98 Y HN 0.761 nan 8.280 nan 0.000 0.471 99 G N 1.302 110.172 108.800 0.117 0.000 2.255 99 G HA2 -0.233 3.728 3.960 0.000 0.000 0.196 99 G HA3 -0.233 3.728 3.960 0.000 0.000 0.196 99 G C -0.054 174.528 174.900 -0.530 0.000 0.998 99 G CA -0.375 44.612 45.100 -0.189 0.000 0.656 99 G HN 0.444 nan 8.290 nan 0.000 0.490 100 F N 1.031 120.978 119.950 -0.005 0.000 2.835 100 F HA 0.537 5.064 4.527 -0.000 0.000 0.342 100 F C 1.466 177.221 175.800 -0.074 0.000 1.202 100 F CA 0.268 58.247 58.000 -0.035 0.000 1.240 100 F CB 1.370 40.350 39.000 -0.033 0.000 1.005 100 F HN 0.799 nan 8.300 nan 0.000 0.507 101 G N -0.248 108.555 108.800 0.005 0.000 2.143 101 G HA2 0.283 4.243 3.960 0.000 0.000 0.175 101 G HA3 0.283 4.243 3.960 0.000 0.000 0.175 101 G C 0.315 175.182 174.900 -0.055 0.000 1.004 101 G CA -0.140 44.936 45.100 -0.040 0.000 0.671 101 G HN 1.148 nan 8.290 nan 0.000 0.512 102 G N 0.000 108.785 108.800 -0.026 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 45.092 45.100 -0.014 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925