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 1xxc_1_F DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.243 177.300 -0.095 0.000 0.000 81 P CA 0.000 63.062 63.100 -0.063 0.000 0.000 81 P CB 0.000 31.666 31.700 -0.057 0.000 0.000 82 L N 1.802 122.971 121.223 -0.089 0.000 2.931 82 L HA -0.204 4.136 4.340 -0.000 0.000 0.321 82 L C 2.161 178.927 176.870 -0.175 0.000 1.210 82 L CA 0.308 55.081 54.840 -0.111 0.000 0.856 82 L CB 0.169 42.179 42.059 -0.082 0.000 1.164 82 L HN 0.117 nan 8.230 nan 0.000 0.527 83 K N 3.456 123.705 120.400 -0.251 0.000 2.127 83 K HA -0.290 4.030 4.320 -0.000 0.000 0.212 83 K C 1.094 177.505 176.600 -0.314 0.000 1.050 83 K CA 2.324 58.341 56.287 -0.450 0.000 0.929 83 K CB -1.051 31.176 32.500 -0.455 0.000 0.715 83 K HN 0.918 nan 8.250 nan 0.000 0.457 84 N N 1.783 120.378 118.700 -0.176 0.000 2.724 84 N HA -0.133 4.607 4.740 -0.000 0.000 0.198 84 N C 1.080 176.540 175.510 -0.082 0.000 1.301 84 N CA 0.497 53.485 53.050 -0.103 0.000 0.942 84 N CB -0.245 38.203 38.487 -0.065 0.000 1.033 84 N HN 0.308 nan 8.380 nan 0.000 0.447 85 L N 0.508 121.666 121.223 -0.107 0.000 2.591 85 L HA 0.188 4.528 4.340 -0.000 0.000 0.228 85 L C 0.236 177.079 176.870 -0.045 0.000 1.133 85 L CA -0.013 54.787 54.840 -0.067 0.000 0.880 85 L CB 0.178 42.194 42.059 -0.071 0.000 1.033 85 L HN -0.001 nan 8.230 nan 0.000 0.450 86 V N 1.650 121.528 119.914 -0.060 0.000 2.368 86 V HA 0.095 4.215 4.120 -0.000 0.000 0.266 86 V C 1.314 177.435 176.094 0.045 0.000 1.045 86 V CA -0.061 62.247 62.300 0.014 0.000 0.899 86 V CB 1.630 33.481 31.823 0.047 0.000 1.006 86 V HN 0.271 nan 8.190 nan 0.000 0.470 87 L N 2.689 123.959 121.223 0.077 0.000 2.341 87 L HA 0.277 4.617 4.340 -0.000 0.000 0.214 87 L C 0.543 177.470 176.870 0.095 0.000 1.115 87 L CA 0.799 55.682 54.840 0.072 0.000 0.820 87 L CB 0.055 42.158 42.059 0.074 0.000 0.944 87 L HN 0.707 nan 8.230 nan 0.000 0.452 88 D N -1.511 118.988 120.400 0.165 0.000 2.926 88 D HA 0.405 5.045 4.640 -0.000 0.000 0.272 88 D C -1.534 174.906 176.300 0.235 0.000 1.172 88 D CA -0.409 53.704 54.000 0.187 0.000 0.731 88 D CB 1.391 42.305 40.800 0.190 0.000 1.282 88 D HN -0.123 nan 8.370 nan 0.000 0.430 89 I N 1.857 122.508 120.570 0.134 0.000 2.599 89 I HA 0.339 4.508 4.170 -0.000 0.000 0.285 89 I C -1.210 174.934 176.117 0.046 0.000 1.168 89 I CA -0.628 60.694 61.300 0.036 0.000 1.060 89 I CB 1.894 39.803 38.000 -0.151 0.000 1.249 89 I HN 0.228 nan 8.210 nan 0.000 0.442 90 D N 4.148 124.664 120.400 0.194 0.000 2.614 90 D HA 0.663 5.303 4.640 -0.000 0.000 0.264 90 D C -1.188 175.285 176.300 0.289 0.000 1.092 90 D CA 0.119 54.269 54.000 0.250 0.000 1.071 90 D CB 2.324 43.251 40.800 0.211 0.000 1.443 90 D HN 0.315 nan 8.370 nan 0.000 0.528 91 Y N -1.198 119.216 120.300 0.191 0.000 3.168 91 Y HA 0.661 5.211 4.550 -0.000 0.000 0.291 91 Y C -0.781 175.112 175.900 -0.010 0.000 1.801 91 Y CA -1.106 57.032 58.100 0.064 0.000 1.060 91 Y CB -0.041 38.423 38.460 0.007 0.000 1.539 91 Y HN 0.492 nan 8.280 nan 0.000 0.500 92 N N -1.069 117.738 118.700 0.178 0.000 3.413 92 N HA 0.057 4.797 4.740 -0.000 0.000 0.273 92 N C -0.611 174.754 175.510 -0.242 0.000 1.458 92 N CA 0.141 53.162 53.050 -0.049 0.000 0.860 92 N CB 0.291 38.793 38.487 0.025 0.000 1.556 92 N HN 0.608 nan 8.380 nan 0.000 0.475 93 D N -0.138 120.152 120.400 -0.183 0.000 2.203 93 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 93 D C 1.369 177.578 176.300 -0.152 0.000 0.997 93 D CA 2.180 56.075 54.000 -0.174 0.000 0.863 93 D CB -0.089 40.645 40.800 -0.111 0.000 0.928 93 D HN 0.675 nan 8.370 nan 0.000 0.458 94 A N -0.341 122.396 122.820 -0.138 0.000 2.070 94 A HA 0.466 4.786 4.320 -0.000 0.000 0.202 94 A C 0.743 178.232 177.584 -0.158 0.000 1.277 94 A CA 0.509 52.466 52.037 -0.134 0.000 0.872 94 A CB 0.535 19.460 19.000 -0.125 0.000 0.933 94 A HN 0.311 nan 8.150 nan 0.000 0.475 95 V N -3.386 116.418 119.914 -0.184 0.000 3.159 95 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 95 V C -1.102 174.946 176.094 -0.078 0.000 1.190 95 V CA -0.914 61.263 62.300 -0.205 0.000 1.037 95 V CB 1.643 33.169 31.823 -0.493 0.000 1.060 95 V HN -0.008 nan 8.190 nan 0.000 0.437 96 V N 2.538 122.439 119.914 -0.023 0.000 2.347 96 V HA 0.571 4.691 4.120 -0.000 0.000 0.280 96 V C -0.046 176.081 176.094 0.055 0.000 1.021 96 V CA -0.348 62.016 62.300 0.107 0.000 0.847 96 V CB 1.440 33.338 31.823 0.125 0.000 0.990 96 V HN 0.785 nan 8.190 nan 0.000 0.444 97 V N 6.754 126.720 119.914 0.086 0.000 2.612 97 V HA 0.577 4.697 4.120 -0.000 0.000 0.301 97 V C -0.065 175.937 176.094 -0.154 0.000 1.046 97 V CA -0.468 61.847 62.300 0.025 0.000 0.946 97 V CB 1.917 33.801 31.823 0.102 0.000 1.003 97 V HN 0.664 nan 8.190 nan 0.000 0.459 98 I N 3.263 123.652 120.570 -0.301 0.000 2.846 98 I HA 0.586 4.756 4.170 -0.000 0.000 0.307 98 I C -0.849 174.937 176.117 -0.552 0.000 1.053 98 I CA -0.713 60.426 61.300 -0.267 0.000 1.050 98 I CB 2.237 40.223 38.000 -0.024 0.000 1.239 98 I HN 0.580 nan 8.210 nan 0.000 0.439 99 H N 2.132 121.249 119.070 0.078 0.000 2.782 99 H HA 0.415 4.971 4.556 0.000 0.000 0.347 99 H C -0.866 174.487 175.328 0.042 0.000 1.038 99 H CA -0.648 55.432 56.048 0.053 0.000 1.255 99 H CB 2.230 32.020 29.762 0.046 0.000 1.623 99 H HN 0.650 nan 8.280 nan 0.000 0.525 100 T N -0.702 113.923 114.554 0.117 0.000 2.949 100 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 100 T C 0.381 175.107 174.700 0.044 0.000 1.034 100 T CA -0.999 61.139 62.100 0.064 0.000 1.018 100 T CB 1.983 70.871 68.868 0.032 0.000 1.135 100 T HN 0.389 nan 8.240 nan 0.000 0.532 101 S N 2.866 118.578 115.700 0.019 0.000 2.481 101 S HA 0.305 4.774 4.470 -0.000 0.000 0.276 101 S C -2.239 172.365 174.600 0.005 0.000 1.247 101 S CA -1.333 56.872 58.200 0.008 0.000 1.053 101 S CB -0.615 62.582 63.200 -0.005 0.000 0.925 101 S HN 0.648 nan 8.310 nan 0.000 0.491 102 P HA -0.112 nan 4.420 nan 0.000 0.255 102 P C 0.914 178.213 177.300 -0.002 0.000 1.114 102 P CA 1.724 64.826 63.100 0.003 0.000 0.765 102 P CB -0.614 31.087 31.700 0.001 0.000 0.694 103 G N 3.108 111.907 108.800 -0.002 0.000 2.253 103 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.251 103 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.251 103 G C 1.027 175.923 174.900 -0.007 0.000 0.998 103 G CA 0.508 45.605 45.100 -0.006 0.000 0.621 103 G HN 0.767 nan 8.290 nan 0.000 0.524 104 A N 0.546 123.362 122.820 -0.007 0.000 2.072 104 A HA 0.631 4.951 4.320 -0.000 0.000 0.216 104 A C 2.743 180.324 177.584 -0.006 0.000 1.156 104 A CA 2.038 54.067 52.037 -0.013 0.000 0.701 104 A CB -0.699 18.289 19.000 -0.021 0.000 0.816 104 A HN 1.910 nan 8.150 nan 0.000 0.458 105 A N -0.416 122.405 122.820 0.001 0.000 1.893 105 A HA -0.356 3.964 4.320 -0.000 0.000 0.222 105 A C 2.136 179.725 177.584 0.010 0.000 1.309 105 A CA 2.178 54.219 52.037 0.007 0.000 0.681 105 A CB -0.731 18.269 19.000 -0.001 0.000 0.842 105 A HN 0.469 nan 8.150 nan 0.000 0.468 106 Q N -0.919 118.883 119.800 0.003 0.000 2.224 106 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 106 Q C 2.099 178.103 176.000 0.007 0.000 0.970 106 Q CA 1.246 57.053 55.803 0.006 0.000 0.865 106 Q CB -0.245 28.494 28.738 0.001 0.000 0.922 106 Q HN 0.752 nan 8.270 nan 0.000 0.445 107 L N -0.274 120.949 121.223 0.000 0.000 2.056 107 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 107 L C 2.013 178.884 176.870 0.002 0.000 1.078 107 L CA 0.626 55.463 54.840 -0.005 0.000 0.749 107 L CB -0.095 41.954 42.059 -0.018 0.000 0.901 107 L HN 0.154 nan 8.230 nan 0.000 0.433 108 I N -0.186 120.388 120.570 0.008 0.000 2.439 108 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 108 I C 2.569 178.733 176.117 0.078 0.000 1.139 108 I CA 1.288 62.613 61.300 0.042 0.000 1.438 108 I CB -0.703 37.332 38.000 0.059 0.000 1.085 108 I HN 0.215 nan 8.210 nan 0.000 0.427 109 A N 1.150 124.000 122.820 0.050 0.000 1.877 109 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 109 A C 2.450 180.057 177.584 0.038 0.000 1.186 109 A CA 1.964 54.027 52.037 0.044 0.000 0.620 109 A CB -0.734 18.284 19.000 0.029 0.000 0.822 109 A HN 0.514 nan 8.150 nan 0.000 0.443 110 R N -0.216 120.301 120.500 0.028 0.000 2.159 110 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 110 R C 1.930 178.248 176.300 0.030 0.000 1.131 110 R CA 1.620 57.733 56.100 0.022 0.000 0.982 110 R CB -0.681 29.626 30.300 0.012 0.000 0.868 110 R HN 0.492 nan 8.270 nan 0.000 0.453 111 L N 0.456 121.707 121.223 0.047 0.000 2.044 111 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 111 L C 2.274 179.184 176.870 0.067 0.000 1.075 111 L CA 0.853 55.732 54.840 0.065 0.000 0.747 111 L CB -0.225 41.897 42.059 0.106 0.000 0.903 111 L HN 0.239 nan 8.230 nan 0.000 0.435 112 L N -0.032 121.233 121.223 0.069 0.000 2.043 112 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 112 L C 2.106 178.981 176.870 0.008 0.000 1.075 112 L CA 1.799 56.656 54.840 0.030 0.000 0.752 112 L CB -1.631 40.439 42.059 0.018 0.000 0.891 112 L HN 0.314 nan 8.230 nan 0.000 0.432 113 D N -0.707 119.702 120.400 0.014 0.000 2.354 113 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 113 D C 2.248 178.551 176.300 0.004 0.000 0.970 113 D CA 1.144 55.148 54.000 0.007 0.000 0.905 113 D CB -0.011 40.795 40.800 0.011 0.000 0.903 113 D HN 0.425 nan 8.370 nan 0.000 0.508 114 S N -1.019 114.686 115.700 0.009 0.000 2.496 114 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 114 S C 1.776 176.375 174.600 -0.002 0.000 0.996 114 S CA 0.086 58.291 58.200 0.008 0.000 0.927 114 S CB -0.055 63.156 63.200 0.017 0.000 0.774 114 S HN 0.231 nan 8.310 nan 0.000 0.524 115 L N 0.763 121.978 121.223 -0.014 0.000 2.189 115 L HA 0.334 4.674 4.340 -0.000 0.000 0.199 115 L C 1.872 178.716 176.870 -0.044 0.000 1.074 115 L CA 0.461 55.280 54.840 -0.034 0.000 0.783 115 L CB -1.537 40.487 42.059 -0.058 0.000 0.955 115 L HN 0.599 nan 8.230 nan 0.000 0.460 116 G N 0.736 109.509 108.800 -0.046 0.000 2.682 116 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.256 116 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.256 116 G C 0.600 175.461 174.900 -0.066 0.000 1.333 116 G CA 0.327 45.402 45.100 -0.042 0.000 0.904 116 G HN 0.244 nan 8.290 nan 0.000 0.569 117 K N 0.023 120.403 120.400 -0.033 0.000 2.144 117 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 117 K C 3.040 179.633 176.600 -0.012 0.000 1.047 117 K CA 2.120 58.399 56.287 -0.013 0.000 0.927 117 K CB -0.573 31.946 32.500 0.032 0.000 0.716 117 K HN 0.881 nan 8.250 nan 0.000 0.454 118 A N 1.944 124.759 122.820 -0.008 0.000 1.882 118 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 118 A C 1.605 179.170 177.584 -0.033 0.000 1.253 118 A CA 2.027 54.071 52.037 0.011 0.000 0.664 118 A CB -0.457 18.541 19.000 -0.003 0.000 0.838 118 A HN 0.248 nan 8.150 nan 0.000 0.460 119 E N -1.086 119.019 120.200 -0.158 0.000 2.335 119 E HA 0.393 4.743 4.350 -0.000 0.000 0.191 119 E C 0.805 176.932 176.600 -0.787 0.000 1.077 119 E CA 0.589 56.801 56.400 -0.314 0.000 1.010 119 E CB -0.525 29.060 29.700 -0.192 0.000 1.141 119 E HN 0.895 nan 8.360 nan 0.000 0.452 120 G N 0.947 109.115 108.800 -1.052 0.000 2.176 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 120 G C 0.128 174.718 174.900 -0.518 0.000 1.024 120 G CA -0.025 44.241 45.100 -1.391 0.000 0.755 120 G HN 0.330 nan 8.290 nan 0.000 0.507 121 I N 0.644 121.033 120.570 -0.301 0.000 2.347 121 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 121 I C 1.430 177.495 176.117 -0.087 0.000 1.058 121 I CA -0.803 60.401 61.300 -0.160 0.000 1.202 121 I CB 1.168 39.092 38.000 -0.127 0.000 1.386 121 I HN 0.112 nan 8.210 nan 0.000 0.475 122 L N 6.300 127.491 121.223 -0.054 0.000 2.131 122 L HA 0.350 4.690 4.340 -0.000 0.000 0.206 122 L C 0.801 177.665 176.870 -0.011 0.000 1.087 122 L CA 1.320 56.151 54.840 -0.016 0.000 0.767 122 L CB -0.066 41.995 42.059 0.003 0.000 0.917 122 L HN 0.578 nan 8.230 nan 0.000 0.441 123 G N -2.330 106.462 108.800 -0.013 0.000 2.660 123 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 123 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 123 G C -1.590 173.314 174.900 0.007 0.000 1.432 123 G CA -0.054 45.047 45.100 0.001 0.000 0.807 123 G HN -0.025 nan 8.290 nan 0.000 0.485 124 T N 0.309 114.877 114.554 0.024 0.000 3.193 124 T HA 0.550 4.900 4.350 -0.000 0.000 0.332 124 T C -0.943 173.789 174.700 0.054 0.000 1.208 124 T CA -0.399 61.724 62.100 0.040 0.000 1.080 124 T CB 1.299 70.181 68.868 0.024 0.000 1.180 124 T HN 0.561 nan 8.240 nan 0.000 0.469 125 I N 1.767 122.389 120.570 0.085 0.000 2.582 125 I HA 0.723 4.892 4.170 -0.000 0.000 0.292 125 I C -0.135 176.010 176.117 0.048 0.000 1.066 125 I CA -1.126 60.214 61.300 0.067 0.000 1.053 125 I CB 1.996 40.044 38.000 0.079 0.000 1.241 125 I HN 0.820 nan 8.210 nan 0.000 0.421 126 A N 3.775 126.603 122.820 0.014 0.000 2.320 126 A HA 0.941 5.261 4.320 -0.000 0.000 0.334 126 A C 0.084 177.644 177.584 -0.040 0.000 1.147 126 A CA -0.152 51.879 52.037 -0.010 0.000 0.820 126 A CB 1.639 20.639 19.000 0.001 0.000 1.218 126 A HN 0.894 nan 8.150 nan 0.000 0.482 127 G N -0.334 108.428 108.800 -0.064 0.000 3.392 127 G HA2 0.419 4.379 3.960 -0.000 0.000 0.185 127 G HA3 0.419 4.379 3.960 -0.000 0.000 0.185 127 G C 0.422 175.295 174.900 -0.046 0.000 1.206 127 G CA 0.675 45.732 45.100 -0.072 0.000 0.776 127 G HN 0.657 nan 8.290 nan 0.000 0.697 128 D N 0.085 120.458 120.400 -0.045 0.000 2.117 128 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 128 D C 0.695 176.989 176.300 -0.009 0.000 0.987 128 D CA 2.083 56.069 54.000 -0.024 0.000 0.829 128 D CB -0.054 40.734 40.800 -0.020 0.000 0.961 128 D HN 0.453 nan 8.370 nan 0.000 0.460 129 D N -2.133 118.264 120.400 -0.005 0.000 4.260 129 D HA -0.033 4.607 4.640 -0.000 0.000 0.183 129 D C -1.032 175.285 176.300 0.028 0.000 1.037 129 D CA -0.164 53.845 54.000 0.016 0.000 0.736 129 D CB -1.385 39.432 40.800 0.029 0.000 1.647 129 D HN 0.218 nan 8.370 nan 0.000 0.561 130 T N -0.598 113.944 114.554 -0.019 0.000 2.906 130 T HA 0.633 4.983 4.350 -0.000 0.000 0.302 130 T C 0.028 174.672 174.700 -0.094 0.000 1.002 130 T CA -0.757 61.307 62.100 -0.060 0.000 0.988 130 T CB 1.497 70.327 68.868 -0.063 0.000 0.972 130 T HN 0.059 nan 8.240 nan 0.000 0.447 131 I N 2.504 123.039 120.570 -0.059 0.000 2.677 131 I HA 0.554 4.724 4.170 -0.000 0.000 0.305 131 I C -0.462 175.776 176.117 0.201 0.000 0.988 131 I CA -1.413 59.903 61.300 0.027 0.000 1.260 131 I CB 0.859 38.876 38.000 0.027 0.000 1.410 131 I HN 0.617 nan 8.210 nan 0.000 0.523 132 F N 2.015 121.943 119.950 -0.036 0.000 2.828 132 F HA 0.293 4.820 4.527 -0.000 0.000 0.355 132 F C 0.246 176.036 175.800 -0.016 0.000 1.200 132 F CA -0.713 57.273 58.000 -0.023 0.000 1.062 132 F CB 1.452 40.446 39.000 -0.009 0.000 1.351 132 F HN 0.323 nan 8.300 nan 0.000 0.504 133 T N 2.192 116.788 114.554 0.071 0.000 2.918 133 T HA 0.676 5.026 4.350 -0.000 0.000 0.286 133 T C -0.797 173.874 174.700 -0.048 0.000 1.026 133 T CA -0.217 61.889 62.100 0.011 0.000 1.031 133 T CB 1.517 70.383 68.868 -0.003 0.000 1.046 133 T HN 0.557 nan 8.240 nan 0.000 0.479 134 T N 4.736 119.263 114.554 -0.045 0.000 2.971 134 T HA 0.601 4.951 4.350 -0.000 0.000 0.304 134 T C -2.879 171.794 174.700 -0.045 0.000 1.038 134 T CA -1.619 60.447 62.100 -0.057 0.000 1.007 134 T CB 1.625 70.453 68.868 -0.066 0.000 1.055 134 T HN 0.475 nan 8.240 nan 0.000 0.451 135 P HA 0.321 nan 4.420 nan 0.000 0.269 135 P C -0.779 176.545 177.300 0.041 0.000 1.209 135 P CA -0.295 62.796 63.100 -0.016 0.000 0.776 135 P CB 0.543 32.262 31.700 0.032 0.000 0.876 136 A N 2.792 125.668 122.820 0.093 0.000 2.316 136 A HA 0.219 4.539 4.320 -0.000 0.000 0.284 136 A C 0.611 178.369 177.584 0.290 0.000 1.115 136 A CA -0.484 51.671 52.037 0.197 0.000 0.812 136 A CB -0.332 18.804 19.000 0.228 0.000 1.064 136 A HN 0.625 nan 8.150 nan 0.000 0.489 137 N N 0.438 119.229 118.700 0.151 0.000 2.292 137 N HA 0.253 4.993 4.740 -0.000 0.000 0.258 137 N C 1.090 176.617 175.510 0.028 0.000 1.261 137 N CA 2.036 55.130 53.050 0.073 0.000 0.845 137 N CB 0.183 38.689 38.487 0.032 0.000 1.064 137 N HN 1.555 nan 8.380 nan 0.000 0.471 138 G N 1.316 110.079 108.800 -0.062 0.000 2.141 138 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.231 138 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.231 138 G C -0.439 174.161 174.900 -0.499 0.000 0.984 138 G CA -0.023 44.920 45.100 -0.262 0.000 0.660 138 G HN 0.495 nan 8.290 nan 0.000 0.525 139 F N 0.282 120.220 119.950 -0.020 0.000 2.601 139 F HA 0.734 5.261 4.527 -0.000 0.000 0.309 139 F C 0.482 176.262 175.800 -0.032 0.000 1.089 139 F CA -0.053 57.935 58.000 -0.020 0.000 0.940 139 F CB 2.197 41.188 39.000 -0.015 0.000 1.273 139 F HN 0.304 nan 8.300 nan 0.000 0.450 140 T N -1.947 112.717 114.554 0.184 0.000 2.926 140 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 140 T C 0.932 175.650 174.700 0.031 0.000 1.054 140 T CA -0.269 61.864 62.100 0.054 0.000 1.015 140 T CB 1.280 70.148 68.868 0.000 0.000 1.167 140 T HN 0.545 nan 8.240 nan 0.000 0.526 141 V N 0.423 120.294 119.914 -0.071 0.000 2.287 141 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 141 V C 2.651 178.752 176.094 0.011 0.000 1.053 141 V CA 2.006 64.246 62.300 -0.100 0.000 1.027 141 V CB -1.624 30.000 31.823 -0.331 0.000 0.646 141 V HN 1.049 nan 8.190 nan 0.000 0.447 142 K N 0.656 121.020 120.400 -0.060 0.000 2.103 142 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 142 K C 1.740 178.449 176.600 0.182 0.000 1.048 142 K CA 2.078 58.439 56.287 0.124 0.000 0.930 142 K CB -0.752 31.781 32.500 0.054 0.000 0.716 142 K HN 0.453 nan 8.250 nan 0.000 0.444 143 D N 1.471 121.948 120.400 0.129 0.000 2.117 143 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 143 D C 2.071 178.444 176.300 0.121 0.000 0.987 143 D CA 0.886 54.978 54.000 0.154 0.000 0.829 143 D CB -0.168 40.772 40.800 0.233 0.000 0.961 143 D HN 0.198 nan 8.370 nan 0.000 0.460 144 L N -0.161 121.123 121.223 0.101 0.000 1.973 144 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 144 L C 2.460 179.385 176.870 0.092 0.000 1.073 144 L CA 1.218 56.081 54.840 0.038 0.000 0.746 144 L CB -0.498 41.584 42.059 0.038 0.000 0.891 144 L HN 0.063 nan 8.230 nan 0.000 0.433 145 Y N 0.803 121.128 120.300 0.042 0.000 2.446 145 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 145 Y C 2.264 178.152 175.900 -0.019 0.000 1.159 145 Y CA 1.699 59.813 58.100 0.024 0.000 1.297 145 Y CB -0.125 38.443 38.460 0.180 0.000 0.974 145 Y HN 0.323 nan 8.280 nan 0.000 0.557 146 E N -1.050 119.279 120.200 0.214 0.000 2.166 146 E HA 0.049 4.398 4.350 -0.000 0.000 0.192 146 E C 2.120 178.722 176.600 0.003 0.000 0.967 146 E CA 0.590 57.061 56.400 0.118 0.000 0.840 146 E CB -0.037 29.747 29.700 0.140 0.000 0.795 146 E HN 0.454 nan 8.360 nan 0.000 0.470 147 A N 0.338 123.143 122.820 -0.026 0.000 2.132 147 A HA 0.094 4.414 4.320 -0.000 0.000 0.213 147 A C 1.875 179.362 177.584 -0.161 0.000 1.154 147 A CA 0.221 52.211 52.037 -0.077 0.000 0.753 147 A CB -0.026 18.925 19.000 -0.081 0.000 0.826 147 A HN 0.105 nan 8.150 nan 0.000 0.469 148 I N -0.893 119.535 120.570 -0.237 0.000 2.429 148 I HA -0.057 4.113 4.170 -0.000 0.000 0.247 148 I C 2.189 177.950 176.117 -0.594 0.000 1.099 148 I CA 0.608 61.634 61.300 -0.456 0.000 1.422 148 I CB -0.045 37.688 38.000 -0.445 0.000 1.112 148 I HN 0.253 nan 8.210 nan 0.000 0.430 149 L N 0.623 121.602 121.223 -0.406 0.000 2.265 149 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 149 L C 2.210 178.980 176.870 -0.167 0.000 1.117 149 L CA 1.270 55.917 54.840 -0.322 0.000 0.782 149 L CB -0.116 41.744 42.059 -0.332 0.000 0.914 149 L HN 0.252 nan 8.230 nan 0.000 0.441 150 E N -0.348 119.770 120.200 -0.137 0.000 2.230 150 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 150 E C 1.857 178.449 176.600 -0.014 0.000 0.987 150 E CA 0.405 56.775 56.400 -0.052 0.000 0.841 150 E CB 0.069 29.751 29.700 -0.031 0.000 0.783 150 E HN 0.236 nan 8.360 nan 0.000 0.481 151 L N 0.040 121.230 121.223 -0.054 0.000 2.201 151 L HA 0.075 4.415 4.340 -0.000 0.000 0.212 151 L C 0.068 177.151 176.870 0.355 0.000 1.105 151 L CA 0.879 55.766 54.840 0.078 0.000 0.775 151 L CB -0.067 42.005 42.059 0.021 0.000 0.913 151 L HN -0.017 nan 8.230 nan 0.000 0.440 152 F N 0.000 119.926 119.950 -0.041 0.000 2.286 152 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 152 F CA 0.000 57.976 58.000 -0.041 0.000 1.383 152 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574