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 3c2i_1_A DATA FIRST_RESID 91 DATA SEQUENCE RGPXYDDPTL PEGWTRKLKQ RKSGRSAGKY DVYLINPQGK AFRSKVELIX DATA SEQUENCE YFEKVGDTSL DPNDFDFTVT GR 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 91 R HA 0.000 nan 4.340 nan 0.000 0.000 91 R C 0.000 176.300 176.300 0.000 0.000 0.000 91 R CA 0.000 56.103 56.100 0.004 0.000 0.000 91 R CB 0.000 30.301 30.300 0.002 0.000 0.000 92 G N 0.548 109.347 108.800 -0.001 0.000 2.820 92 G HA2 0.658 4.625 3.960 0.013 0.000 0.291 92 G HA3 0.658 4.625 3.960 0.013 0.000 0.291 92 G C -2.435 172.413 174.900 -0.086 0.000 1.323 92 G CA -1.056 44.038 45.100 -0.010 0.000 1.055 92 G HN 0.292 nan 8.290 nan 0.000 0.520 96 D N 0.536 120.992 120.400 0.093 0.000 2.934 96 D HA 0.236 4.884 4.640 0.013 0.000 0.230 96 D C -1.714 174.597 176.300 0.020 0.000 1.204 96 D CA -0.265 53.771 54.000 0.061 0.000 0.873 96 D CB 2.294 43.136 40.800 0.071 0.000 1.645 96 D HN -0.026 nan 8.370 nan 0.000 0.502 97 D N 2.437 122.842 120.400 0.009 0.000 2.460 97 D HA 0.222 4.869 4.640 0.013 0.000 0.232 97 D C -1.504 174.785 176.300 -0.018 0.000 1.079 97 D CA -1.923 52.065 54.000 -0.021 0.000 0.864 97 D CB 2.022 42.794 40.800 -0.048 0.000 1.048 97 D HN -0.003 nan 8.370 nan 0.000 0.523 98 P HA -0.107 nan 4.420 nan 0.000 0.218 98 P C 1.107 178.383 177.300 -0.039 0.000 1.149 98 P CA 0.982 64.071 63.100 -0.018 0.000 0.817 98 P CB -0.004 31.686 31.700 -0.017 0.000 0.785 99 T N -3.529 110.986 114.554 -0.066 0.000 3.160 99 T HA 0.071 4.429 4.350 0.013 0.000 0.257 99 T C 0.843 175.447 174.700 -0.160 0.000 1.147 99 T CA -0.280 61.759 62.100 -0.101 0.000 1.064 99 T CB -0.683 68.121 68.868 -0.107 0.000 0.949 99 T HN -0.182 nan 8.240 nan 0.000 0.526 100 L N 3.755 124.892 121.223 -0.143 0.000 2.490 100 L HA 0.301 4.648 4.340 0.013 0.000 0.274 100 L C -1.769 174.996 176.870 -0.174 0.000 1.201 100 L CA -2.059 52.658 54.840 -0.205 0.000 0.869 100 L CB -0.017 42.017 42.059 -0.042 0.000 1.123 100 L HN 0.118 nan 8.230 nan 0.000 0.484 101 P HA -0.060 nan 4.420 nan 0.000 0.266 101 P C -0.489 176.889 177.300 0.129 0.000 1.193 101 P CA -0.330 62.655 63.100 -0.191 0.000 0.770 101 P CB 0.324 31.767 31.700 -0.428 0.000 0.836 102 E N 1.255 121.527 120.200 0.120 0.000 2.694 102 E HA 0.171 4.528 4.350 0.013 0.000 0.250 102 E C 1.433 178.185 176.600 0.252 0.000 0.963 102 E CA 1.930 58.420 56.400 0.149 0.000 0.949 102 E CB -0.974 28.781 29.700 0.090 0.000 0.911 102 E HN 0.750 nan 8.360 nan 0.000 0.500 103 G N 2.867 111.782 108.800 0.191 0.000 2.194 103 G HA2 -0.262 3.705 3.960 0.013 0.000 0.236 103 G HA3 -0.262 3.705 3.960 0.013 0.000 0.236 103 G C -0.325 174.620 174.900 0.075 0.000 0.987 103 G CA -0.105 45.060 45.100 0.109 0.000 0.635 103 G HN 0.420 nan 8.290 nan 0.000 0.520 104 W N 1.282 122.622 121.300 0.066 0.000 2.375 104 W HA 0.676 5.357 4.660 0.036 0.000 0.336 104 W C 0.443 177.001 176.519 0.065 0.000 1.160 104 W CA 0.408 57.812 57.345 0.099 0.000 1.266 104 W CB 1.380 30.915 29.460 0.124 0.000 1.195 104 W HN 0.158 nan 8.180 nan 0.000 0.599 105 T N 1.628 116.362 114.554 0.301 0.000 2.916 105 T HA 0.401 4.758 4.350 0.013 0.000 0.298 105 T C -0.893 173.925 174.700 0.197 0.000 1.031 105 T CA -1.100 61.112 62.100 0.188 0.000 0.993 105 T CB 1.788 70.726 68.868 0.117 0.000 1.045 105 T HN 0.419 nan 8.240 nan 0.000 0.454 106 R N 2.031 122.613 120.500 0.138 0.000 2.297 106 R HA 0.525 4.873 4.340 0.013 0.000 0.308 106 R C -0.587 175.792 176.300 0.132 0.000 1.029 106 R CA -0.653 55.515 56.100 0.114 0.000 0.929 106 R CB 0.606 30.933 30.300 0.045 0.000 1.046 106 R HN 0.667 nan 8.270 nan 0.000 0.461 107 K N 6.416 126.922 120.400 0.177 0.000 2.579 107 K HA 0.281 4.609 4.320 0.013 0.000 0.250 107 K C -1.349 175.400 176.600 0.249 0.000 0.952 107 K CA -0.574 55.837 56.287 0.206 0.000 0.857 107 K CB 1.033 33.658 32.500 0.209 0.000 1.123 107 K HN 0.541 nan 8.250 nan 0.000 0.433 108 L N 3.657 125.000 121.223 0.201 0.000 2.275 108 L HA 0.428 4.775 4.340 0.013 0.000 0.288 108 L C -0.312 176.763 176.870 0.342 0.000 1.046 108 L CA -0.956 54.007 54.840 0.205 0.000 0.805 108 L CB 1.201 43.252 42.059 -0.012 0.000 1.193 108 L HN 0.479 nan 8.230 nan 0.000 0.426 109 K N 3.596 124.226 120.400 0.383 0.000 2.425 109 K HA 0.233 4.561 4.320 0.013 0.000 0.259 109 K C -0.601 176.167 176.600 0.281 0.000 0.978 109 K CA -0.458 56.034 56.287 0.341 0.000 0.883 109 K CB 1.331 34.051 32.500 0.366 0.000 1.110 109 K HN 0.485 nan 8.250 nan 0.000 0.436 110 Q N 3.738 123.667 119.800 0.215 0.000 2.313 110 Q HA 0.155 4.502 4.340 0.013 0.000 0.266 110 Q C -0.517 175.459 176.000 -0.039 0.000 0.989 110 Q CA -0.138 55.627 55.803 -0.064 0.000 0.890 110 Q CB 0.651 29.305 28.738 -0.140 0.000 1.200 110 Q HN 0.458 nan 8.270 nan 0.000 0.396 111 R N 3.285 123.731 120.500 -0.091 0.000 2.442 111 R HA 0.058 4.405 4.340 0.013 0.000 0.291 111 R C 0.635 176.908 176.300 -0.045 0.000 1.069 111 R CA -0.192 55.884 56.100 -0.040 0.000 1.022 111 R CB 0.656 30.930 30.300 -0.042 0.000 0.976 111 R HN 0.606 nan 8.270 nan 0.000 0.443 112 K N 0.784 121.174 120.400 -0.016 0.000 2.305 112 K HA 0.012 4.340 4.320 0.013 0.000 0.199 112 K C 0.871 177.462 176.600 -0.015 0.000 1.047 112 K CA 0.661 56.940 56.287 -0.015 0.000 0.976 112 K CB 0.317 32.816 32.500 -0.002 0.000 0.765 112 K HN 0.654 nan 8.250 nan 0.000 0.474 113 S N -1.400 114.292 115.700 -0.013 0.000 2.671 113 S HA 0.681 5.159 4.470 0.013 0.000 0.277 113 S C 0.146 174.739 174.600 -0.011 0.000 1.165 113 S CA -0.199 57.994 58.200 -0.011 0.000 0.822 113 S CB 2.156 65.352 63.200 -0.006 0.000 1.150 113 S HN 0.384 nan 8.310 nan 0.000 0.479 114 G N 1.069 109.864 108.800 -0.009 0.000 2.782 114 G HA2 -0.188 3.780 3.960 0.013 0.000 0.228 114 G HA3 -0.188 3.780 3.960 0.013 0.000 0.228 114 G C 0.105 174.998 174.900 -0.012 0.000 1.372 114 G CA 0.055 45.150 45.100 -0.009 0.000 0.862 114 G HN 0.900 nan 8.290 nan 0.000 0.547 115 R N 0.115 120.609 120.500 -0.010 0.000 2.237 115 R HA 0.034 4.382 4.340 0.013 0.000 0.219 115 R C 2.682 178.973 176.300 -0.015 0.000 1.080 115 R CA 1.623 57.716 56.100 -0.011 0.000 0.995 115 R CB -0.191 30.105 30.300 -0.007 0.000 0.875 115 R HN 0.619 nan 8.270 nan 0.000 0.462 116 S N -0.083 115.607 115.700 -0.017 0.000 2.575 116 S HA 0.228 4.706 4.470 0.013 0.000 0.215 116 S C 0.856 175.431 174.600 -0.042 0.000 0.966 116 S CA -0.230 57.955 58.200 -0.024 0.000 0.911 116 S CB 0.412 63.603 63.200 -0.016 0.000 0.780 116 S HN 0.246 nan 8.310 nan 0.000 0.514 117 A N 1.182 123.979 122.820 -0.039 0.000 2.567 117 A HA 0.489 4.816 4.320 0.013 0.000 0.240 117 A C 1.565 179.100 177.584 -0.081 0.000 1.053 117 A CA 0.496 52.501 52.037 -0.053 0.000 0.755 117 A CB -0.943 18.035 19.000 -0.036 0.000 0.978 117 A HN 1.416 nan 8.150 nan 0.000 0.507 118 G N 2.050 110.769 108.800 -0.135 0.000 2.349 118 G HA2 -0.196 3.772 3.960 0.013 0.000 0.213 118 G HA3 -0.196 3.772 3.960 0.013 0.000 0.213 118 G C 0.441 175.106 174.900 -0.391 0.000 1.044 118 G CA 0.224 45.198 45.100 -0.210 0.000 0.633 118 G HN 0.782 nan 8.290 nan 0.000 0.506 119 K N 0.644 120.895 120.400 -0.249 0.000 2.319 119 K HA 0.453 4.780 4.320 0.013 0.000 0.265 119 K C -0.455 175.967 176.600 -0.297 0.000 1.000 119 K CA 0.081 56.238 56.287 -0.216 0.000 0.943 119 K CB 0.238 32.701 32.500 -0.062 0.000 0.950 119 K HN 0.416 nan 8.250 nan 0.000 0.485 120 Y N 0.282 120.590 120.300 0.013 0.000 2.360 120 Y HA 0.213 4.770 4.550 0.011 0.000 0.337 120 Y C 0.543 176.432 175.900 -0.018 0.000 1.039 120 Y CA -0.562 57.548 58.100 0.016 0.000 1.109 120 Y CB 1.463 39.921 38.460 -0.004 0.000 1.201 120 Y HN 0.386 nan 8.280 nan 0.000 0.458 121 D N 2.266 122.741 120.400 0.125 0.000 2.168 121 D HA 0.379 5.026 4.640 0.013 0.000 0.246 121 D C -0.857 175.338 176.300 -0.175 0.000 1.050 121 D CA -0.296 53.661 54.000 -0.070 0.000 0.857 121 D CB 2.639 43.362 40.800 -0.127 0.000 1.169 121 D HN 0.195 nan 8.370 nan 0.000 0.453 122 V N 2.833 122.595 119.914 -0.253 0.000 2.439 122 V HA 0.283 4.411 4.120 0.013 0.000 0.282 122 V C -0.767 175.151 176.094 -0.292 0.000 1.039 122 V CA -0.457 61.760 62.300 -0.138 0.000 0.913 122 V CB 0.441 32.285 31.823 0.034 0.000 0.983 122 V HN 0.430 nan 8.190 nan 0.000 0.460 123 Y N 4.334 124.751 120.300 0.195 0.000 2.373 123 Y HA 0.629 5.189 4.550 0.016 0.000 0.336 123 Y C -0.240 175.788 175.900 0.213 0.000 0.979 123 Y CA -0.794 57.441 58.100 0.224 0.000 1.080 123 Y CB 1.890 40.434 38.460 0.140 0.000 1.190 123 Y HN 0.419 nan 8.280 nan 0.000 0.446 124 L N 5.276 126.772 121.223 0.455 0.000 2.296 124 L HA 0.534 4.881 4.340 0.013 0.000 0.286 124 L C -0.836 176.375 176.870 0.569 0.000 1.023 124 L CA -0.800 54.295 54.840 0.425 0.000 0.812 124 L CB 1.096 43.336 42.059 0.302 0.000 1.223 124 L HN 0.484 nan 8.230 nan 0.000 0.421 125 I N 2.395 123.202 120.570 0.396 0.000 2.354 125 I HA 0.246 4.423 4.170 0.013 0.000 0.292 125 I C 0.364 176.397 176.117 -0.140 0.000 0.989 125 I CA -0.653 60.742 61.300 0.158 0.000 1.188 125 I CB 1.139 39.179 38.000 0.068 0.000 1.342 125 I HN 0.572 nan 8.210 nan 0.000 0.457 126 N N 8.035 126.547 118.700 -0.313 0.000 2.236 126 N HA -0.060 4.688 4.740 0.013 0.000 0.238 126 N C -1.577 173.645 175.510 -0.479 0.000 1.244 126 N CA -0.567 52.110 53.050 -0.623 0.000 0.848 126 N CB 0.423 38.758 38.487 -0.254 0.000 1.094 126 N HN 0.348 nan 8.380 nan 0.000 0.448 127 P HA -0.134 nan 4.420 nan 0.000 0.221 127 P C 0.108 177.330 177.300 -0.130 0.000 1.145 127 P CA 1.288 64.253 63.100 -0.226 0.000 0.795 127 P CB 0.105 31.717 31.700 -0.147 0.000 0.775 128 Q N -1.463 118.262 119.800 -0.125 0.000 2.268 128 Q HA 0.329 4.677 4.340 0.013 0.000 0.289 128 Q C 0.790 176.739 176.000 -0.084 0.000 0.893 128 Q CA 0.273 56.034 55.803 -0.071 0.000 1.057 128 Q CB -0.354 28.369 28.738 -0.026 0.000 1.173 128 Q HN 0.182 nan 8.270 nan 0.000 0.449 129 G N 1.588 110.324 108.800 -0.108 0.000 2.179 129 G HA2 -0.348 3.619 3.960 0.013 0.000 0.260 129 G HA3 -0.348 3.619 3.960 0.013 0.000 0.260 129 G C 0.069 174.882 174.900 -0.144 0.000 0.977 129 G CA 0.470 45.507 45.100 -0.105 0.000 0.641 129 G HN 0.422 nan 8.290 nan 0.000 0.533 130 K N 0.973 121.260 120.400 -0.188 0.000 2.276 130 K HA 0.679 5.007 4.320 0.013 0.000 0.283 130 K C 0.497 176.850 176.600 -0.412 0.000 1.044 130 K CA 0.198 56.290 56.287 -0.324 0.000 0.944 130 K CB 0.690 32.950 32.500 -0.399 0.000 1.012 130 K HN 0.538 nan 8.250 nan 0.000 0.472 131 A N 4.023 126.557 122.820 -0.478 0.000 2.312 131 A HA 0.672 5.000 4.320 0.013 0.000 0.328 131 A C -1.291 175.999 177.584 -0.490 0.000 1.158 131 A CA -0.627 51.243 52.037 -0.278 0.000 0.821 131 A CB 0.320 19.216 19.000 -0.172 0.000 1.170 131 A HN 0.631 nan 8.150 nan 0.000 0.490 132 F N 0.271 120.357 119.950 0.225 0.000 2.547 132 F HA 0.518 5.050 4.527 0.009 0.000 0.316 132 F C 1.043 177.049 175.800 0.343 0.000 1.121 132 F CA -0.495 57.636 58.000 0.218 0.000 0.911 132 F CB 2.687 41.820 39.000 0.222 0.000 1.179 132 F HN 0.676 nan 8.300 nan 0.000 0.443 133 R N 0.479 121.130 120.500 0.252 0.000 2.280 133 R HA 0.219 4.567 4.340 0.013 0.000 0.195 133 R C -0.092 175.939 176.300 -0.448 0.000 0.935 133 R CA 0.443 56.560 56.100 0.029 0.000 1.033 133 R CB 0.463 30.758 30.300 -0.009 0.000 0.964 133 R HN 0.686 nan 8.270 nan 0.000 0.489 134 S N -1.888 113.306 115.700 -0.843 0.000 2.636 134 S HA 0.140 4.617 4.470 0.013 0.000 0.266 134 S C 0.141 174.081 174.600 -1.100 0.000 1.147 134 S CA -1.005 56.306 58.200 -1.481 0.000 0.815 134 S CB 1.405 64.222 63.200 -0.638 0.000 1.119 134 S HN 0.024 nan 8.310 nan 0.000 0.470 135 K N 0.285 120.230 120.400 -0.758 0.000 2.103 135 K HA -0.051 4.276 4.320 0.013 0.000 0.207 135 K C 1.617 178.084 176.600 -0.222 0.000 1.048 135 K CA 2.105 58.245 56.287 -0.245 0.000 0.930 135 K CB -0.623 31.835 32.500 -0.071 0.000 0.716 135 K HN 0.472 nan 8.250 nan 0.000 0.444 136 V N 1.990 121.778 119.914 -0.210 0.000 2.407 136 V HA -0.210 3.917 4.120 0.013 0.000 0.248 136 V C 2.019 178.038 176.094 -0.124 0.000 1.055 136 V CA 2.000 64.219 62.300 -0.135 0.000 1.049 136 V CB -0.438 31.322 31.823 -0.105 0.000 0.662 136 V HN 0.405 nan 8.190 nan 0.000 0.455 137 E N -0.368 119.752 120.200 -0.133 0.000 2.150 137 E HA -0.184 4.174 4.350 0.013 0.000 0.193 137 E C 2.139 178.693 176.600 -0.077 0.000 0.985 137 E CA 0.840 57.232 56.400 -0.013 0.000 0.814 137 E CB -0.119 29.635 29.700 0.091 0.000 0.752 137 E HN 0.330 nan 8.360 nan 0.000 0.466 138 L N 1.133 122.146 121.223 -0.350 0.000 2.027 138 L HA -0.051 4.297 4.340 0.013 0.000 0.206 138 L C 1.447 177.813 176.870 -0.840 0.000 1.074 138 L CA 1.200 55.490 54.840 -0.917 0.000 0.745 138 L CB -0.475 41.011 42.059 -0.955 0.000 0.898 138 L HN 0.045 nan 8.230 nan 0.000 0.433 142 F N 1.835 121.828 119.950 0.070 0.000 2.171 142 F HA -0.034 4.496 4.527 0.005 0.000 0.300 142 F C 2.374 178.142 175.800 -0.053 0.000 1.090 142 F CA 1.869 59.864 58.000 -0.009 0.000 1.293 142 F CB -0.863 38.145 39.000 0.014 0.000 1.013 142 F HN 0.210 nan 8.300 nan 0.000 0.486 143 E N 0.820 121.103 120.200 0.140 0.000 2.072 143 E HA -0.182 4.176 4.350 0.013 0.000 0.191 143 E C 2.198 178.802 176.600 0.008 0.000 0.985 143 E CA 1.384 57.822 56.400 0.062 0.000 0.801 143 E CB -0.189 29.539 29.700 0.047 0.000 0.750 143 E HN 0.327 nan 8.360 nan 0.000 0.452 144 K N -0.073 120.307 120.400 -0.032 0.000 2.001 144 K HA -0.111 4.216 4.320 0.013 0.000 0.208 144 K C 1.972 178.499 176.600 -0.122 0.000 1.048 144 K CA 1.823 58.065 56.287 -0.075 0.000 0.932 144 K CB -0.174 32.275 32.500 -0.085 0.000 0.715 144 K HN 0.186 nan 8.250 nan 0.000 0.437 145 V N -2.438 117.336 119.914 -0.234 0.000 3.041 145 V HA 0.236 4.364 4.120 0.013 0.000 0.260 145 V C 1.028 177.080 176.094 -0.069 0.000 1.105 145 V CA 0.806 62.992 62.300 -0.190 0.000 1.125 145 V CB -0.543 31.095 31.823 -0.308 0.000 0.730 145 V HN 0.531 nan 8.190 nan 0.000 0.479 146 G N 0.433 109.213 108.800 -0.033 0.000 2.204 146 G HA2 -0.217 3.750 3.960 0.013 0.000 0.244 146 G HA3 -0.217 3.750 3.960 0.013 0.000 0.244 146 G C -0.227 174.672 174.900 -0.002 0.000 1.062 146 G CA 0.270 45.367 45.100 -0.006 0.000 0.798 146 G HN 0.718 nan 8.290 nan 0.000 0.496 147 D N -0.570 119.836 120.400 0.010 0.000 2.210 147 D HA 0.645 5.293 4.640 0.013 0.000 0.249 147 D C 0.991 177.240 176.300 -0.084 0.000 1.078 147 D CA 0.492 54.462 54.000 -0.051 0.000 0.875 147 D CB 1.675 42.412 40.800 -0.104 0.000 1.175 147 D HN 0.017 nan 8.370 nan 0.000 0.440 148 T N 0.454 114.948 114.554 -0.100 0.000 3.016 148 T HA -0.007 4.351 4.350 0.013 0.000 0.271 148 T C 1.711 176.342 174.700 -0.114 0.000 0.968 148 T CA 0.791 62.840 62.100 -0.085 0.000 0.891 148 T CB 0.007 68.853 68.868 -0.036 0.000 1.149 148 T HN 0.417 nan 8.240 nan 0.000 0.524 149 S N 1.277 116.892 115.700 -0.141 0.000 2.383 149 S HA 0.116 4.594 4.470 0.013 0.000 0.227 149 S C 0.722 175.240 174.600 -0.137 0.000 1.026 149 S CA 0.326 58.459 58.200 -0.112 0.000 0.981 149 S CB -0.338 62.816 63.200 -0.078 0.000 0.818 149 S HN 0.281 nan 8.310 nan 0.000 0.472 150 L N 2.892 123.961 121.223 -0.257 0.000 2.292 150 L HA 0.504 4.851 4.340 0.013 0.000 0.284 150 L C -0.167 176.673 176.870 -0.050 0.000 1.065 150 L CA -0.305 54.425 54.840 -0.184 0.000 0.806 150 L CB 0.937 42.856 42.059 -0.233 0.000 1.175 150 L HN 0.247 nan 8.230 nan 0.000 0.431 151 D N 5.464 125.911 120.400 0.079 0.000 2.339 151 D HA 0.215 4.863 4.640 0.013 0.000 0.241 151 D C -1.722 174.778 176.300 0.333 0.000 1.183 151 D CA -1.814 52.271 54.000 0.142 0.000 0.859 151 D CB 1.801 42.639 40.800 0.065 0.000 1.067 151 D HN 0.223 nan 8.370 nan 0.000 0.484 152 P HA -0.074 nan 4.420 nan 0.000 0.223 152 P C 0.802 178.259 177.300 0.262 0.000 1.144 152 P CA 0.583 63.811 63.100 0.212 0.000 0.783 152 P CB 0.367 32.119 31.700 0.086 0.000 0.771 153 N N -0.929 117.895 118.700 0.208 0.000 2.457 153 N HA -0.074 4.674 4.740 0.013 0.000 0.180 153 N C 1.121 176.714 175.510 0.138 0.000 1.050 153 N CA 0.722 53.863 53.050 0.151 0.000 0.906 153 N CB -0.423 38.115 38.487 0.085 0.000 0.968 153 N HN 0.125 nan 8.380 nan 0.000 0.445 154 D N 0.009 120.495 120.400 0.145 0.000 2.097 154 D HA -0.090 4.557 4.640 0.013 0.000 0.197 154 D C 0.233 176.499 176.300 -0.056 0.000 0.984 154 D CA 0.551 54.528 54.000 -0.039 0.000 0.826 154 D CB -0.303 40.352 40.800 -0.242 0.000 0.973 154 D HN 0.196 nan 8.370 nan 0.000 0.460 155 F N 1.546 121.412 119.950 -0.139 0.000 2.608 155 F HA 0.003 4.536 4.527 0.010 0.000 0.380 155 F C 1.171 176.854 175.800 -0.195 0.000 1.083 155 F CA -0.335 57.525 58.000 -0.234 0.000 1.266 155 F CB 0.297 39.114 39.000 -0.305 0.000 1.076 155 F HN -0.247 nan 8.300 nan 0.000 0.574 156 D N 3.356 123.682 120.400 -0.124 0.000 2.280 156 D HA 0.197 4.845 4.640 0.013 0.000 0.236 156 D C -0.306 175.865 176.300 -0.214 0.000 1.082 156 D CA -0.332 53.614 54.000 -0.090 0.000 0.834 156 D CB 0.594 41.344 40.800 -0.084 0.000 1.100 156 D HN 0.342 nan 8.370 nan 0.000 0.486 157 F N 0.928 120.897 119.950 0.031 0.000 2.682 157 F HA 0.085 4.617 4.527 0.009 0.000 0.308 157 F C 1.183 176.972 175.800 -0.018 0.000 1.093 157 F CA -0.245 57.763 58.000 0.013 0.000 1.244 157 F CB 0.372 39.377 39.000 0.007 0.000 1.052 157 F HN 0.203 nan 8.300 nan 0.000 0.573 158 T N -2.333 112.281 114.554 0.100 0.000 2.907 158 T HA 0.217 4.575 4.350 0.013 0.000 0.298 158 T C 1.440 176.132 174.700 -0.015 0.000 1.017 158 T CA -0.464 61.661 62.100 0.042 0.000 1.118 158 T CB 1.744 70.623 68.868 0.018 0.000 0.948 158 T HN -0.084 nan 8.240 nan 0.000 0.531 159 V N 3.199 123.098 119.914 -0.026 0.000 2.233 159 V HA -0.221 3.907 4.120 0.013 0.000 0.247 159 V C 3.100 179.104 176.094 -0.150 0.000 1.050 159 V CA 2.665 64.911 62.300 -0.090 0.000 1.010 159 V CB -1.373 30.420 31.823 -0.050 0.000 0.637 159 V HN 1.165 nan 8.190 nan 0.000 0.444 160 T N -1.966 112.527 114.554 -0.102 0.000 3.035 160 T HA 0.211 4.569 4.350 0.013 0.000 0.268 160 T C 1.177 175.824 174.700 -0.088 0.000 1.109 160 T CA 0.761 62.798 62.100 -0.105 0.000 1.119 160 T CB -0.115 68.718 68.868 -0.059 0.000 0.900 160 T HN 1.373 nan 8.240 nan 0.000 0.503 161 G N 1.804 110.562 108.800 -0.070 0.000 2.858 161 G HA2 0.073 4.040 3.960 0.013 0.000 0.266 161 G HA3 0.073 4.040 3.960 0.013 0.000 0.266 161 G C -0.097 174.781 174.900 -0.037 0.000 1.023 161 G CA -0.485 44.580 45.100 -0.057 0.000 1.172 161 G HN 0.650 nan 8.290 nan 0.000 0.523 162 R N 0.000 120.486 120.500 -0.023 0.000 2.786 162 R HA 0.000 4.348 4.340 0.013 0.000 0.208 162 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 162 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535