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 2zjr_1_F DATA FIRST_RESID 74 DATA SEQUENCE MSYLIRKAAG IGKGSSTPNK AKVGKLNWDQ VLEIAKTKMP DLNAGSVEAA DATA SEQUENCE ANTVAGTARS MGVTVEGGPN A 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 74 M HA 0.000 nan 4.480 nan 0.000 0.000 74 M C 0.000 176.342 176.300 0.070 0.000 0.000 74 M CA 0.000 55.338 55.300 0.064 0.000 0.000 74 M CB 0.000 32.626 32.600 0.043 0.000 0.000 75 S N 0.808 116.550 115.700 0.071 0.000 2.374 75 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 75 S C 1.674 176.323 174.600 0.081 0.000 1.037 75 S CA 1.888 60.126 58.200 0.063 0.000 1.024 75 S CB -0.862 62.375 63.200 0.062 0.000 0.861 75 S HN 0.520 nan 8.310 nan 0.000 0.456 76 Y N 2.528 122.829 120.300 0.001 0.000 2.089 76 Y HA -0.007 4.543 4.550 -0.000 0.000 0.282 76 Y C 2.206 178.105 175.900 -0.002 0.000 1.139 76 Y CA 1.585 59.684 58.100 -0.001 0.000 1.123 76 Y CB -0.586 37.874 38.460 -0.000 0.000 0.980 76 Y HN 0.198 nan 8.280 nan 0.000 0.493 77 L N -0.260 121.023 121.223 0.100 0.000 2.043 77 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 77 L C 2.456 179.280 176.870 -0.076 0.000 1.075 77 L CA 1.762 56.602 54.840 -0.001 0.000 0.752 77 L CB -0.728 41.373 42.059 0.069 0.000 0.891 77 L HN 0.322 nan 8.230 nan 0.000 0.432 78 I N -0.587 119.959 120.570 -0.039 0.000 2.163 78 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 78 I C 2.824 178.891 176.117 -0.082 0.000 1.085 78 I CA 1.331 62.604 61.300 -0.045 0.000 1.347 78 I CB -0.345 37.645 38.000 -0.016 0.000 1.044 78 I HN 0.208 nan 8.210 nan 0.000 0.408 79 R N 0.720 121.153 120.500 -0.112 0.000 2.097 79 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 79 R C 2.385 178.582 176.300 -0.171 0.000 1.135 79 R CA 1.831 57.849 56.100 -0.136 0.000 0.934 79 R CB -0.483 29.725 30.300 -0.153 0.000 0.846 79 R HN 0.288 nan 8.270 nan 0.000 0.431 80 K N 0.301 120.538 120.400 -0.271 0.000 2.034 80 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 80 K C 2.164 178.683 176.600 -0.135 0.000 1.051 80 K CA 1.771 57.916 56.287 -0.236 0.000 0.931 80 K CB -0.221 32.099 32.500 -0.299 0.000 0.715 80 K HN 0.224 nan 8.250 nan 0.000 0.446 81 A N 0.801 123.555 122.820 -0.110 0.000 1.865 81 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 81 A C 2.312 179.854 177.584 -0.069 0.000 1.191 81 A CA 2.336 54.327 52.037 -0.077 0.000 0.623 81 A CB -0.952 18.011 19.000 -0.062 0.000 0.826 81 A HN 0.511 nan 8.150 nan 0.000 0.444 82 A N -2.356 120.424 122.820 -0.066 0.000 1.968 82 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 82 A C 1.953 179.505 177.584 -0.054 0.000 1.169 82 A CA 1.709 53.713 52.037 -0.055 0.000 0.638 82 A CB -0.817 18.156 19.000 -0.045 0.000 0.812 82 A HN 2.086 nan 8.150 nan 0.000 0.446 83 G N -1.442 107.318 108.800 -0.066 0.000 2.135 83 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.183 83 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.183 83 G C -0.005 174.856 174.900 -0.065 0.000 1.004 83 G CA -0.058 45.001 45.100 -0.068 0.000 0.677 83 G HN 0.422 nan 8.290 nan 0.000 0.512 84 I N 0.473 121.003 120.570 -0.067 0.000 2.938 84 I HA 0.466 4.636 4.170 -0.000 0.000 0.285 84 I C 1.871 177.953 176.117 -0.057 0.000 1.182 84 I CA 0.750 62.019 61.300 -0.052 0.000 1.388 84 I CB 0.770 38.747 38.000 -0.039 0.000 1.390 84 I HN 0.079 nan 8.210 nan 0.000 0.600 85 G N 3.219 111.997 108.800 -0.037 0.000 2.524 85 G HA2 0.074 4.034 3.960 -0.000 0.000 0.210 85 G HA3 0.074 4.034 3.960 -0.000 0.000 0.210 85 G C 1.151 176.043 174.900 -0.014 0.000 1.187 85 G CA 0.261 45.346 45.100 -0.026 0.000 0.825 85 G HN 0.572 nan 8.290 nan 0.000 0.558 86 K N -1.072 119.324 120.400 -0.008 0.000 3.934 86 K HA 0.536 4.856 4.320 -0.000 0.000 0.239 86 K C 0.789 177.391 176.600 0.004 0.000 1.230 86 K CA 0.271 56.559 56.287 0.003 0.000 1.588 86 K CB 0.571 33.074 32.500 0.005 0.000 2.333 86 K HN 0.327 nan 8.250 nan 0.000 0.482 87 G N 0.196 108.999 108.800 0.004 0.000 2.677 87 G HA2 0.422 4.382 3.960 -0.000 0.000 0.283 87 G HA3 0.422 4.382 3.960 -0.000 0.000 0.283 87 G C -1.557 173.345 174.900 0.003 0.000 1.221 87 G CA -0.264 44.839 45.100 0.005 0.000 0.851 87 G HN 0.393 nan 8.290 nan 0.000 0.504 88 S N -1.985 113.718 115.700 0.004 0.000 2.537 88 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 88 S C 0.098 174.700 174.600 0.004 0.000 1.148 88 S CA 0.524 58.725 58.200 0.003 0.000 0.868 88 S CB 1.499 64.700 63.200 0.001 0.000 1.115 88 S HN 1.850 nan 8.310 nan 0.000 0.461 89 S N -0.420 115.282 115.700 0.003 0.000 2.559 89 S HA 0.226 4.696 4.470 -0.000 0.000 0.226 89 S C 0.696 175.298 174.600 0.003 0.000 1.000 89 S CA 0.471 58.673 58.200 0.004 0.000 0.948 89 S CB -0.226 62.977 63.200 0.004 0.000 0.870 89 S HN 1.460 nan 8.310 nan 0.000 0.497 90 T N -0.872 113.683 114.554 0.003 0.000 3.633 90 T HA 0.431 4.781 4.350 -0.000 0.000 0.278 90 T C -2.141 172.561 174.700 0.002 0.000 0.991 90 T CA -0.835 61.266 62.100 0.002 0.000 1.036 90 T CB 0.716 69.585 68.868 0.002 0.000 1.148 90 T HN 0.091 nan 8.240 nan 0.000 0.501 91 P HA -0.041 nan 4.420 nan 0.000 0.240 91 P C 0.543 177.845 177.300 0.004 0.000 1.186 91 P CA 0.802 63.904 63.100 0.003 0.000 0.755 91 P CB -0.080 31.623 31.700 0.004 0.000 0.870 92 N N -1.223 117.479 118.700 0.003 0.000 2.382 92 N HA 0.012 4.752 4.740 -0.000 0.000 0.200 92 N C 1.285 176.796 175.510 0.003 0.000 1.122 92 N CA 0.240 53.292 53.050 0.003 0.000 0.870 92 N CB -0.115 38.374 38.487 0.004 0.000 1.176 92 N HN 0.072 nan 8.380 nan 0.000 0.474 93 K N 0.649 121.050 120.400 0.002 0.000 2.530 93 K HA 0.453 4.773 4.320 -0.000 0.000 0.218 93 K C -0.118 176.483 176.600 0.001 0.000 1.064 93 K CA 0.209 56.497 56.287 0.002 0.000 1.084 93 K CB -0.100 32.401 32.500 0.002 0.000 1.392 93 K HN 0.049 nan 8.250 nan 0.000 0.465 94 A N 2.528 125.349 122.820 0.001 0.000 2.376 94 A HA 0.202 4.522 4.320 -0.000 0.000 0.298 94 A C -0.335 177.249 177.584 -0.000 0.000 1.271 94 A CA -0.164 51.873 52.037 -0.000 0.000 0.926 94 A CB 0.157 19.156 19.000 -0.001 0.000 1.141 94 A HN 0.442 nan 8.150 nan 0.000 0.539 95 K N 1.220 121.620 120.400 -0.000 0.000 2.851 95 K HA 0.538 4.858 4.320 -0.000 0.000 0.321 95 K C 0.511 177.110 176.600 -0.003 0.000 0.977 95 K CA -0.215 56.072 56.287 -0.000 0.000 1.366 95 K CB 0.153 32.654 32.500 0.001 0.000 1.524 95 K HN 0.363 nan 8.250 nan 0.000 0.683 96 V N -1.980 117.931 119.914 -0.004 0.000 3.570 96 V HA 0.218 4.338 4.120 -0.000 0.000 0.193 96 V C 0.526 176.613 176.094 -0.011 0.000 1.386 96 V CA 0.623 62.918 62.300 -0.008 0.000 1.285 96 V CB 1.073 32.890 31.823 -0.010 0.000 1.237 96 V HN 0.892 nan 8.190 nan 0.000 0.553 97 G N -0.204 108.590 108.800 -0.011 0.000 2.791 97 G HA2 0.609 4.569 3.960 -0.000 0.000 0.158 97 G HA3 0.609 4.569 3.960 -0.000 0.000 0.158 97 G C -1.389 173.504 174.900 -0.011 0.000 1.193 97 G CA 0.242 45.334 45.100 -0.014 0.000 1.032 97 G HN 0.259 nan 8.290 nan 0.000 0.557 98 K N -0.914 119.475 120.400 -0.017 0.000 2.675 98 K HA 0.474 4.794 4.320 -0.000 0.000 0.280 98 K C -1.946 174.635 176.600 -0.031 0.000 0.993 98 K CA -0.685 55.592 56.287 -0.016 0.000 0.863 98 K CB 1.659 34.153 32.500 -0.010 0.000 1.438 98 K HN 0.997 nan 8.250 nan 0.000 0.389 99 L N -0.510 120.694 121.223 -0.033 0.000 2.503 99 L HA 0.693 5.033 4.340 -0.000 0.000 0.248 99 L C -1.301 175.517 176.870 -0.087 0.000 1.126 99 L CA -0.759 54.042 54.840 -0.064 0.000 0.929 99 L CB 1.161 43.186 42.059 -0.058 0.000 1.544 99 L HN 0.659 nan 8.230 nan 0.000 0.404 100 N N -0.804 117.793 118.700 -0.172 0.000 2.384 100 N HA 0.196 4.936 4.740 -0.000 0.000 0.301 100 N C 0.372 175.732 175.510 -0.249 0.000 1.133 100 N CA -0.154 52.701 53.050 -0.326 0.000 0.853 100 N CB 1.769 39.857 38.487 -0.664 0.000 1.241 100 N HN 0.967 nan 8.380 nan 0.000 0.502 101 W N 2.708 124.007 121.300 -0.002 0.000 2.313 101 W HA -0.117 4.543 4.660 0.000 0.000 0.293 101 W C 1.168 177.687 176.519 -0.000 0.000 1.216 101 W CA 0.917 58.261 57.345 -0.001 0.000 1.223 101 W CB -0.674 28.786 29.460 -0.000 0.000 1.138 101 W HN 0.470 nan 8.180 nan 0.000 0.535 102 D N 0.820 120.974 120.400 -0.410 0.000 2.133 102 D HA -0.264 4.376 4.640 -0.000 0.000 0.192 102 D C 1.975 178.240 176.300 -0.059 0.000 1.001 102 D CA 2.598 56.492 54.000 -0.177 0.000 0.844 102 D CB -0.370 40.235 40.800 -0.326 0.000 0.944 102 D HN 0.440 nan 8.370 nan 0.000 0.447 103 Q N 0.033 119.776 119.800 -0.096 0.000 2.020 103 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 103 Q C 2.435 178.438 176.000 0.005 0.000 0.982 103 Q CA 1.086 56.862 55.803 -0.045 0.000 0.838 103 Q CB -0.223 28.480 28.738 -0.059 0.000 0.899 103 Q HN 0.158 nan 8.270 nan 0.000 0.423 104 V N 1.340 121.274 119.914 0.033 0.000 2.636 104 V HA -0.292 3.828 4.120 -0.000 0.000 0.258 104 V C 2.009 178.144 176.094 0.068 0.000 1.092 104 V CA 1.481 63.819 62.300 0.063 0.000 1.110 104 V CB -0.990 30.897 31.823 0.106 0.000 0.685 104 V HN 0.321 nan 8.190 nan 0.000 0.481 105 L N 0.596 121.864 121.223 0.075 0.000 1.973 105 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 105 L C 2.822 179.719 176.870 0.044 0.000 1.073 105 L CA 2.221 57.103 54.840 0.071 0.000 0.746 105 L CB -1.074 41.035 42.059 0.084 0.000 0.891 105 L HN 0.478 nan 8.230 nan 0.000 0.433 106 E N 1.142 121.361 120.200 0.032 0.000 2.130 106 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 106 E C 2.118 178.734 176.600 0.026 0.000 0.998 106 E CA 1.705 58.119 56.400 0.024 0.000 0.806 106 E CB -0.567 29.141 29.700 0.014 0.000 0.738 106 E HN 0.523 nan 8.360 nan 0.000 0.459 107 I N 2.027 122.613 120.570 0.028 0.000 2.069 107 I HA -0.316 3.854 4.170 -0.000 0.000 0.237 107 I C 2.839 178.974 176.117 0.030 0.000 1.053 107 I CA 1.544 62.862 61.300 0.030 0.000 1.311 107 I CB -0.598 37.421 38.000 0.032 0.000 1.030 107 I HN 0.229 nan 8.210 nan 0.000 0.398 108 A N 0.248 123.088 122.820 0.032 0.000 2.019 108 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 108 A C 2.055 179.654 177.584 0.025 0.000 1.164 108 A CA 1.457 53.511 52.037 0.029 0.000 0.644 108 A CB -0.411 18.608 19.000 0.033 0.000 0.805 108 A HN 0.228 nan 8.150 nan 0.000 0.449 109 K N -0.237 120.179 120.400 0.026 0.000 2.591 109 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 109 K C 0.588 177.200 176.600 0.020 0.000 1.026 109 K CA 1.201 57.502 56.287 0.023 0.000 1.127 109 K CB -0.444 32.071 32.500 0.023 0.000 0.871 109 K HN 0.394 nan 8.250 nan 0.000 0.507 110 T N -1.707 112.859 114.554 0.021 0.000 3.525 110 T HA 0.118 4.468 4.350 -0.000 0.000 0.286 110 T C 0.806 175.517 174.700 0.018 0.000 0.944 110 T CA -0.317 61.794 62.100 0.019 0.000 1.063 110 T CB 0.125 69.006 68.868 0.023 0.000 1.179 110 T HN 0.028 nan 8.240 nan 0.000 0.493 111 K N 2.408 122.820 120.400 0.020 0.000 2.504 111 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 111 K C 2.155 178.764 176.600 0.016 0.000 1.036 111 K CA 0.419 56.717 56.287 0.019 0.000 0.984 111 K CB -0.279 32.235 32.500 0.022 0.000 0.788 111 K HN 0.546 nan 8.250 nan 0.000 0.488 112 M N 0.550 120.159 119.600 0.016 0.000 2.103 112 M HA -0.154 4.326 4.480 -0.000 0.000 0.255 112 M C -0.979 175.327 176.300 0.011 0.000 1.074 112 M CA 1.795 57.103 55.300 0.014 0.000 1.090 112 M CB -2.240 30.368 32.600 0.014 0.000 1.325 112 M HN -0.151 nan 8.290 nan 0.000 0.403 113 P HA -0.010 nan 4.420 nan 0.000 0.252 113 P C -0.438 176.866 177.300 0.007 0.000 1.265 113 P CA 1.037 64.141 63.100 0.007 0.000 0.775 113 P CB -0.030 31.674 31.700 0.006 0.000 1.128 114 D N -1.883 118.522 120.400 0.008 0.000 2.530 114 D HA 0.136 4.776 4.640 -0.000 0.000 0.253 114 D C 0.141 176.447 176.300 0.010 0.000 1.338 114 D CA 0.054 54.059 54.000 0.008 0.000 0.806 114 D CB 0.753 41.558 40.800 0.009 0.000 1.160 114 D HN 0.213 nan 8.370 nan 0.000 0.514 115 L N 3.273 124.502 121.223 0.010 0.000 2.417 115 L HA 0.209 4.549 4.340 -0.000 0.000 0.258 115 L C 1.140 178.016 176.870 0.009 0.000 1.088 115 L CA -0.492 54.355 54.840 0.011 0.000 0.975 115 L CB 0.355 42.422 42.059 0.014 0.000 1.341 115 L HN -0.080 nan 8.230 nan 0.000 0.431 116 N N 1.359 120.064 118.700 0.008 0.000 2.648 116 N HA -0.068 4.672 4.740 -0.000 0.000 0.210 116 N C 0.333 175.847 175.510 0.006 0.000 1.464 116 N CA -0.056 52.998 53.050 0.006 0.000 0.890 116 N CB 0.053 38.544 38.487 0.005 0.000 1.179 116 N HN 0.470 nan 8.380 nan 0.000 0.476 117 A N 0.044 122.868 122.820 0.008 0.000 2.511 117 A HA 0.515 4.835 4.320 -0.000 0.000 0.242 117 A C 1.041 178.628 177.584 0.006 0.000 1.069 117 A CA -0.023 52.019 52.037 0.007 0.000 0.763 117 A CB -0.040 18.966 19.000 0.009 0.000 1.001 117 A HN 0.439 nan 8.150 nan 0.000 0.498 118 G N 1.012 109.815 108.800 0.004 0.000 2.653 118 G HA2 0.398 4.358 3.960 -0.000 0.000 0.265 118 G HA3 0.398 4.358 3.960 -0.000 0.000 0.265 118 G C 0.336 175.239 174.900 0.004 0.000 1.237 118 G CA -0.049 45.053 45.100 0.003 0.000 0.946 118 G HN 0.979 nan 8.290 nan 0.000 0.522 119 S N -0.378 115.323 115.700 0.003 0.000 3.116 119 S HA -0.041 4.429 4.470 -0.000 0.000 0.367 119 S C 1.753 176.355 174.600 0.003 0.000 1.202 119 S CA 0.234 58.435 58.200 0.003 0.000 1.018 119 S CB 0.113 63.313 63.200 -0.000 0.000 0.726 119 S HN 0.808 nan 8.310 nan 0.000 0.506 120 V N 4.098 124.015 119.914 0.006 0.000 1.024 120 V HA -0.479 3.641 4.120 -0.000 0.000 0.103 120 V C 2.134 178.232 176.094 0.007 0.000 0.911 120 V CA 2.647 64.952 62.300 0.009 0.000 2.939 120 V CB -1.718 30.109 31.823 0.007 0.000 0.485 120 V HN 0.934 nan 8.190 nan 0.000 0.269 121 E N 0.357 120.558 120.200 0.001 0.000 2.276 121 E HA -0.378 3.972 4.350 -0.000 0.000 0.226 121 E C 2.056 178.658 176.600 0.004 0.000 1.090 121 E CA 2.456 58.855 56.400 -0.001 0.000 0.930 121 E CB -0.839 28.855 29.700 -0.010 0.000 0.791 121 E HN 0.852 nan 8.360 nan 0.000 0.467 122 A N 0.805 123.627 122.820 0.004 0.000 1.873 122 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 122 A C 2.392 179.982 177.584 0.010 0.000 1.269 122 A CA 3.150 55.191 52.037 0.006 0.000 0.671 122 A CB -1.363 17.640 19.000 0.006 0.000 0.842 122 A HN 0.412 nan 8.150 nan 0.000 0.460 123 A N -1.364 121.464 122.820 0.013 0.000 2.119 123 A HA 0.392 4.712 4.320 -0.000 0.000 0.216 123 A C 2.310 179.908 177.584 0.024 0.000 1.152 123 A CA 1.557 53.605 52.037 0.018 0.000 0.708 123 A CB -0.746 18.265 19.000 0.019 0.000 0.805 123 A HN 1.213 nan 8.150 nan 0.000 0.460 124 A N 0.472 123.306 122.820 0.023 0.000 1.968 124 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 124 A C 1.828 179.430 177.584 0.031 0.000 1.169 124 A CA 1.481 53.536 52.037 0.031 0.000 0.638 124 A CB -0.300 18.712 19.000 0.020 0.000 0.812 124 A HN 0.599 nan 8.150 nan 0.000 0.446 125 N N -1.480 117.232 118.700 0.020 0.000 2.463 125 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 125 N C 1.452 176.974 175.510 0.019 0.000 1.064 125 N CA 1.091 54.152 53.050 0.019 0.000 0.879 125 N CB -0.411 38.082 38.487 0.010 0.000 1.148 125 N HN 0.295 nan 8.380 nan 0.000 0.451 126 T N 1.980 116.545 114.554 0.017 0.000 2.624 126 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 126 T C 2.093 176.805 174.700 0.020 0.000 1.041 126 T CA 1.279 63.389 62.100 0.016 0.000 1.159 126 T CB -0.353 68.524 68.868 0.015 0.000 0.863 126 T HN -0.046 nan 8.240 nan 0.000 0.434 127 V N 1.484 121.413 119.914 0.024 0.000 2.867 127 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 127 V C 2.595 178.707 176.094 0.028 0.000 1.099 127 V CA 1.153 63.469 62.300 0.027 0.000 1.122 127 V CB -1.311 30.532 31.823 0.033 0.000 0.708 127 V HN 0.549 nan 8.190 nan 0.000 0.490 128 A N 0.930 123.767 122.820 0.029 0.000 1.837 128 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 128 A C 2.524 180.123 177.584 0.024 0.000 1.210 128 A CA 2.255 54.310 52.037 0.029 0.000 0.632 128 A CB -1.584 17.432 19.000 0.027 0.000 0.843 128 A HN 0.511 nan 8.150 nan 0.000 0.448 129 G N -1.384 107.427 108.800 0.019 0.000 2.547 129 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 129 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 129 G C 1.568 176.478 174.900 0.016 0.000 1.140 129 G CA 2.009 47.119 45.100 0.016 0.000 0.760 129 G HN 0.488 nan 8.290 nan 0.000 0.583 130 T N 1.497 116.062 114.554 0.018 0.000 2.665 130 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 130 T C 2.732 177.442 174.700 0.018 0.000 1.035 130 T CA 1.935 64.047 62.100 0.019 0.000 1.151 130 T CB -0.411 68.470 68.868 0.021 0.000 0.862 130 T HN 0.444 nan 8.240 nan 0.000 0.438 131 A N 0.788 123.619 122.820 0.019 0.000 2.067 131 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 131 A C 2.166 179.760 177.584 0.016 0.000 1.156 131 A CA 0.943 52.991 52.037 0.017 0.000 0.683 131 A CB -0.401 18.612 19.000 0.021 0.000 0.808 131 A HN 0.386 nan 8.150 nan 0.000 0.455 132 R N -0.629 119.881 120.500 0.017 0.000 2.313 132 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 132 R C 0.216 176.523 176.300 0.012 0.000 0.958 132 R CA 0.953 57.062 56.100 0.015 0.000 1.047 132 R CB 0.066 30.375 30.300 0.016 0.000 0.955 132 R HN 0.352 nan 8.270 nan 0.000 0.481 133 S N -0.346 115.361 115.700 0.012 0.000 2.900 133 S HA 0.145 4.615 4.470 -0.000 0.000 0.253 133 S C 0.520 175.126 174.600 0.010 0.000 1.029 133 S CA -0.535 57.671 58.200 0.010 0.000 1.096 133 S CB 0.705 63.911 63.200 0.011 0.000 1.067 133 S HN 0.288 nan 8.310 nan 0.000 0.610 134 M N 1.220 120.826 119.600 0.010 0.000 2.367 134 M HA 0.295 4.775 4.480 -0.000 0.000 0.256 134 M C 0.672 176.975 176.300 0.005 0.000 1.091 134 M CA 0.679 55.983 55.300 0.008 0.000 1.049 134 M CB 0.708 33.313 32.600 0.009 0.000 1.406 134 M HN 0.366 nan 8.290 nan 0.000 0.498 135 G N 1.766 110.569 108.800 0.005 0.000 2.467 135 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.242 135 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.242 135 G C -0.827 174.074 174.900 0.002 0.000 1.127 135 G CA -0.067 45.035 45.100 0.003 0.000 0.924 135 G HN 0.335 nan 8.290 nan 0.000 0.499 136 V N 1.481 121.398 119.914 0.004 0.000 2.409 136 V HA 0.626 4.746 4.120 -0.000 0.000 0.290 136 V C 0.788 176.887 176.094 0.009 0.000 1.017 136 V CA -0.163 62.139 62.300 0.003 0.000 0.841 136 V CB 1.650 33.474 31.823 0.003 0.000 1.003 136 V HN 0.937 nan 8.190 nan 0.000 0.426 137 T N 2.671 117.230 114.554 0.007 0.000 2.834 137 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 137 T C -0.199 174.514 174.700 0.021 0.000 0.966 137 T CA -0.330 61.778 62.100 0.014 0.000 1.141 137 T CB 1.050 69.924 68.868 0.011 0.000 0.905 137 T HN 0.271 nan 8.240 nan 0.000 0.535 138 V N 4.106 124.041 119.914 0.034 0.000 2.465 138 V HA 0.314 4.434 4.120 -0.000 0.000 0.279 138 V C 0.706 176.847 176.094 0.079 0.000 1.045 138 V CA -0.764 61.569 62.300 0.055 0.000 0.938 138 V CB 1.168 33.028 31.823 0.061 0.000 0.986 138 V HN 1.015 nan 8.190 nan 0.000 0.467 139 E N 3.283 123.550 120.200 0.111 0.000 2.343 139 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 139 E C 1.108 177.879 176.600 0.284 0.000 1.047 139 E CA 0.552 57.053 56.400 0.168 0.000 0.874 139 E CB 1.071 30.848 29.700 0.127 0.000 1.033 139 E HN 0.896 nan 8.360 nan 0.000 0.409 140 G N 2.756 111.706 108.800 0.250 0.000 2.684 140 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.332 140 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.332 140 G C 0.771 175.711 174.900 0.066 0.000 1.306 140 G CA 0.359 45.569 45.100 0.184 0.000 1.002 140 G HN 1.604 nan 8.290 nan 0.000 0.545 141 G N -1.398 107.370 108.800 -0.053 0.000 2.659 141 G HA2 0.279 4.239 3.960 -0.000 0.000 0.214 141 G HA3 0.279 4.239 3.960 -0.000 0.000 0.214 141 G C -1.941 172.875 174.900 -0.140 0.000 1.191 141 G CA 0.731 45.766 45.100 -0.108 0.000 1.141 141 G HN 1.399 nan 8.290 nan 0.000 0.581 142 P HA 0.546 nan 4.420 nan 0.000 0.282 142 P C 0.310 177.577 177.300 -0.055 0.000 1.287 142 P CA -0.117 62.938 63.100 -0.076 0.000 0.792 142 P CB 0.082 31.750 31.700 -0.053 0.000 1.163 143 N N -1.514 117.158 118.700 -0.047 0.000 6.224 143 N HA -0.228 4.512 4.740 -0.000 0.000 0.381 143 N C 0.118 175.612 175.510 -0.027 0.000 0.928 143 N CA 1.224 54.254 53.050 -0.032 0.000 1.356 143 N CB -1.461 37.013 38.487 -0.021 0.000 0.788 143 N HN 0.899 nan 8.380 nan 0.000 0.448 144 A N 0.000 122.810 122.820 -0.017 0.000 0.000 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 144 A CA 0.000 52.032 52.037 -0.009 0.000 0.000 144 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 144 A HN 0.000 nan 8.150 nan 0.000 0.000