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 2pnt_1_A DATA FIRST_RESID 97 DATA SEQUENCE QQRKVLTLEK EDNQTFGFEI QTYGLHXXXX XXVEMVTFVC RVHESSPAQL DATA SEQUENCE AGLTPGDTIA SVNGLNVEGI RHREIVDIIK ASGNVLRLET LYSSTL 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 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q C 0.000 175.867 176.000 -0.222 0.000 1.003 97 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 97 Q CB 0.000 28.671 28.738 -0.111 0.000 1.108 98 Q N 2.792 122.349 119.800 -0.404 0.000 2.214 98 Q HA 0.653 4.988 4.340 -0.007 0.000 0.251 98 Q C -0.781 174.877 176.000 -0.569 0.000 0.936 98 Q CA -0.677 54.790 55.803 -0.560 0.000 0.894 98 Q CB 2.014 30.202 28.738 -0.917 0.000 1.252 98 Q HN 0.428 nan 8.270 nan 0.000 0.448 99 R N 1.148 121.450 120.500 -0.331 0.000 2.628 99 R HA 0.550 4.885 4.340 -0.007 0.000 0.288 99 R C -1.065 175.216 176.300 -0.033 0.000 0.980 99 R CA -0.808 55.202 56.100 -0.150 0.000 0.891 99 R CB 2.138 32.386 30.300 -0.086 0.000 1.188 99 R HN 0.376 nan 8.270 nan 0.000 0.450 100 K N 2.061 122.507 120.400 0.077 0.000 2.553 100 K HA 0.270 4.586 4.320 -0.007 0.000 0.250 100 K C -1.324 175.310 176.600 0.056 0.000 0.953 100 K CA -0.585 55.763 56.287 0.102 0.000 0.800 100 K CB 2.356 34.988 32.500 0.220 0.000 1.243 100 K HN 0.312 nan 8.250 nan 0.000 0.435 101 V N 5.377 125.304 119.914 0.022 0.000 2.432 101 V HA 0.273 4.389 4.120 -0.007 0.000 0.271 101 V C -0.333 175.753 176.094 -0.014 0.000 1.046 101 V CA -0.688 61.611 62.300 -0.002 0.000 0.945 101 V CB 0.768 32.587 31.823 -0.007 0.000 0.992 101 V HN 0.535 nan 8.190 nan 0.000 0.471 102 L N 4.594 125.794 121.223 -0.039 0.000 2.331 102 L HA 0.619 4.955 4.340 -0.007 0.000 0.275 102 L C 0.445 177.273 176.870 -0.070 0.000 1.022 102 L CA 0.034 54.837 54.840 -0.061 0.000 0.812 102 L CB 1.760 43.759 42.059 -0.100 0.000 1.257 102 L HN 0.586 nan 8.230 nan 0.000 0.435 103 T N 3.556 118.076 114.554 -0.055 0.000 2.809 103 T HA 0.622 4.968 4.350 -0.007 0.000 0.296 103 T C -0.359 174.318 174.700 -0.039 0.000 1.015 103 T CA -0.403 61.670 62.100 -0.045 0.000 0.954 103 T CB 0.671 69.530 68.868 -0.015 0.000 0.950 103 T HN 0.079 nan 8.240 nan 0.000 0.450 104 L N 3.031 124.212 121.223 -0.070 0.000 2.325 104 L HA 0.733 5.069 4.340 -0.007 0.000 0.279 104 L C 0.550 177.513 176.870 0.156 0.000 1.054 104 L CA -0.201 54.635 54.840 -0.006 0.000 0.804 104 L CB 0.677 42.637 42.059 -0.165 0.000 1.200 104 L HN 0.805 nan 8.230 nan 0.000 0.436 105 E N 2.664 123.007 120.200 0.238 0.000 2.275 105 E HA 0.697 5.042 4.350 -0.007 0.000 0.270 105 E C -0.990 175.741 176.600 0.218 0.000 0.882 105 E CA -0.948 55.600 56.400 0.245 0.000 0.758 105 E CB 1.931 31.703 29.700 0.121 0.000 1.195 105 E HN 0.629 nan 8.360 nan 0.000 0.419 106 K N 0.205 120.680 120.400 0.126 0.000 2.409 106 K HA 0.754 5.070 4.320 -0.007 0.000 0.252 106 K C -0.596 175.964 176.600 -0.066 0.000 1.036 106 K CA -0.962 55.298 56.287 -0.044 0.000 0.871 106 K CB 1.778 34.082 32.500 -0.327 0.000 1.374 106 K HN 0.305 nan 8.250 nan 0.000 0.459 107 E N 0.922 121.075 120.200 -0.077 0.000 2.318 107 E HA 0.046 4.391 4.350 -0.007 0.000 0.265 107 E C 0.165 176.707 176.600 -0.097 0.000 1.069 107 E CA -0.310 56.051 56.400 -0.063 0.000 0.893 107 E CB 0.889 30.563 29.700 -0.043 0.000 1.076 107 E HN 0.621 nan 8.360 nan 0.000 0.414 108 D N 1.102 121.460 120.400 -0.069 0.000 2.149 108 D HA -0.218 4.418 4.640 -0.007 0.000 0.194 108 D C 0.932 177.185 176.300 -0.079 0.000 1.001 108 D CA 1.698 55.655 54.000 -0.070 0.000 0.849 108 D CB -0.068 40.706 40.800 -0.043 0.000 0.939 108 D HN 0.624 nan 8.370 nan 0.000 0.449 109 N N 0.844 119.504 118.700 -0.066 0.000 2.597 109 N HA 0.110 4.846 4.740 -0.007 0.000 0.269 109 N C 0.059 175.528 175.510 -0.069 0.000 1.204 109 N CA 0.090 53.105 53.050 -0.059 0.000 0.947 109 N CB 0.123 38.585 38.487 -0.042 0.000 1.258 109 N HN 0.209 nan 8.380 nan 0.000 0.508 110 Q N -0.118 119.622 119.800 -0.101 0.000 2.386 110 Q HA 0.366 4.702 4.340 -0.007 0.000 0.274 110 Q C -0.824 175.070 176.000 -0.177 0.000 1.011 110 Q CA -0.610 55.126 55.803 -0.113 0.000 0.867 110 Q CB 1.722 30.395 28.738 -0.107 0.000 1.409 110 Q HN 0.503 nan 8.270 nan 0.000 0.395 111 T N -0.900 113.574 114.554 -0.134 0.000 2.912 111 T HA 0.427 4.772 4.350 -0.007 0.000 0.280 111 T C 0.537 175.156 174.700 -0.134 0.000 0.989 111 T CA -0.423 61.587 62.100 -0.150 0.000 0.995 111 T CB 0.390 69.236 68.868 -0.036 0.000 1.077 111 T HN 0.464 nan 8.240 nan 0.000 0.531 112 F N 0.846 120.846 119.950 0.082 0.000 2.407 112 F HA 0.279 4.803 4.527 -0.005 0.000 0.299 112 F C 2.273 178.220 175.800 0.245 0.000 1.097 112 F CA 0.808 58.921 58.000 0.189 0.000 1.422 112 F CB -0.720 38.491 39.000 0.352 0.000 1.067 112 F HN 1.036 nan 8.300 nan 0.000 0.539 113 G N 0.384 109.397 108.800 0.356 0.000 2.165 113 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.226 113 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.226 113 G C -0.078 174.955 174.900 0.222 0.000 1.035 113 G CA 0.064 45.392 45.100 0.381 0.000 0.744 113 G HN 0.463 nan 8.290 nan 0.000 0.501 114 F N -1.582 118.363 119.950 -0.009 0.000 2.650 114 F HA 0.923 5.447 4.527 -0.006 0.000 0.320 114 F C -0.291 175.454 175.800 -0.092 0.000 1.091 114 F CA -1.648 56.266 58.000 -0.145 0.000 0.962 114 F CB 1.281 40.231 39.000 -0.084 0.000 1.363 114 F HN 0.053 nan 8.300 nan 0.000 0.482 115 E N 1.984 122.164 120.200 -0.033 0.000 2.288 115 E HA 0.645 4.991 4.350 -0.007 0.000 0.268 115 E C -1.119 175.487 176.600 0.010 0.000 0.885 115 E CA -1.069 55.274 56.400 -0.095 0.000 0.767 115 E CB 3.272 32.939 29.700 -0.054 0.000 1.220 115 E HN 0.723 nan 8.360 nan 0.000 0.427 116 I N -1.695 118.850 120.570 -0.042 0.000 2.892 116 I HA 0.548 4.714 4.170 -0.007 0.000 0.306 116 I C -0.878 175.188 176.117 -0.085 0.000 1.078 116 I CA -0.886 60.379 61.300 -0.058 0.000 1.032 116 I CB 1.958 39.969 38.000 0.018 0.000 1.229 116 I HN 0.393 nan 8.210 nan 0.000 0.435 117 Q N 1.596 121.170 119.800 -0.378 0.000 2.451 117 Q HA 0.580 4.916 4.340 -0.007 0.000 0.281 117 Q C -1.383 174.449 176.000 -0.281 0.000 1.099 117 Q CA -0.937 54.643 55.803 -0.371 0.000 0.806 117 Q CB 2.965 31.420 28.738 -0.472 0.000 1.419 117 Q HN 0.711 nan 8.270 nan 0.000 0.427 118 T N 1.345 115.883 114.554 -0.025 0.000 2.809 118 T HA 0.333 4.679 4.350 -0.007 0.000 0.284 118 T C -1.641 173.186 174.700 0.210 0.000 0.992 118 T CA -0.419 61.784 62.100 0.172 0.000 0.957 118 T CB 0.332 69.332 68.868 0.220 0.000 0.942 118 T HN 0.371 nan 8.240 nan 0.000 0.439 119 Y N 1.864 122.310 120.300 0.244 0.000 2.328 119 Y HA 0.517 5.063 4.550 -0.007 0.000 0.337 119 Y C 0.854 176.791 175.900 0.063 0.000 1.008 119 Y CA -0.610 57.592 58.100 0.170 0.000 1.129 119 Y CB 1.047 39.622 38.460 0.192 0.000 1.185 119 Y HN 0.785 nan 8.280 nan 0.000 0.476 120 G N 7.854 116.686 108.800 0.054 0.000 2.741 120 G HA2 0.255 4.211 3.960 -0.007 0.000 0.301 120 G HA3 0.255 4.211 3.960 -0.007 0.000 0.301 120 G C -0.321 174.615 174.900 0.059 0.000 0.834 120 G CA -0.452 44.654 45.100 0.009 0.000 1.683 120 G HN 0.611 nan 8.290 nan 0.000 0.506 121 L N 1.753 123.061 121.223 0.141 0.000 2.464 121 L HA 0.317 4.653 4.340 -0.007 0.000 0.264 121 L C 0.622 177.395 176.870 -0.162 0.000 1.199 121 L CA -0.337 54.551 54.840 0.080 0.000 0.818 121 L CB 0.725 42.804 42.059 0.033 0.000 1.102 121 L HN 0.445 nan 8.230 nan 0.000 0.473 130 E N 6.479 126.644 120.200 -0.059 0.000 2.081 130 E HA 0.609 4.955 4.350 -0.007 0.000 0.276 130 E C -0.465 176.149 176.600 0.023 0.000 0.950 130 E CA -1.035 55.360 56.400 -0.007 0.000 0.776 130 E CB 1.002 30.704 29.700 0.004 0.000 1.094 130 E HN 0.697 nan 8.360 nan 0.000 0.402 131 M N 3.733 123.356 119.600 0.038 0.000 2.268 131 M HA 0.106 4.582 4.480 -0.007 0.000 0.349 131 M C -0.590 175.773 176.300 0.104 0.000 1.485 131 M CA -0.031 55.316 55.300 0.080 0.000 1.094 131 M CB 0.266 32.908 32.600 0.070 0.000 1.843 131 M HN 0.183 nan 8.290 nan 0.000 0.460 132 V N 3.881 123.893 119.914 0.163 0.000 2.448 132 V HA 0.436 4.552 4.120 -0.007 0.000 0.295 132 V C 0.260 176.530 176.094 0.293 0.000 1.025 132 V CA -0.676 61.733 62.300 0.182 0.000 0.859 132 V CB 1.989 33.895 31.823 0.138 0.000 0.988 132 V HN 0.835 nan 8.190 nan 0.000 0.431 133 T N 6.511 121.207 114.554 0.237 0.000 2.795 133 T HA 0.734 5.080 4.350 -0.007 0.000 0.282 133 T C -0.587 174.275 174.700 0.269 0.000 0.980 133 T CA -0.092 62.140 62.100 0.219 0.000 1.012 133 T CB 0.512 69.453 68.868 0.121 0.000 0.936 133 T HN 0.545 nan 8.240 nan 0.000 0.457 134 F N 0.528 120.545 119.950 0.112 0.000 2.629 134 F HA 0.814 5.338 4.527 -0.006 0.000 0.316 134 F C -0.975 174.891 175.800 0.110 0.000 1.081 134 F CA -1.736 56.317 58.000 0.088 0.000 0.954 134 F CB 0.455 39.496 39.000 0.069 0.000 1.337 134 F HN 0.181 nan 8.300 nan 0.000 0.474 135 V N 1.794 121.806 119.914 0.164 0.000 2.455 135 V HA 0.106 4.222 4.120 -0.007 0.000 0.273 135 V C 0.897 177.071 176.094 0.133 0.000 1.045 135 V CA -0.120 62.241 62.300 0.101 0.000 0.976 135 V CB 0.443 32.307 31.823 0.069 0.000 0.993 135 V HN 1.191 nan 8.190 nan 0.000 0.475 136 C N 3.473 122.786 119.300 0.022 0.000 2.611 136 C HA 0.439 4.894 4.460 -0.007 0.000 0.282 136 C C 0.913 175.945 174.990 0.070 0.000 1.321 136 C CA -0.400 58.668 59.018 0.083 0.000 1.747 136 C CB -0.631 27.112 27.740 0.004 0.000 2.124 136 C HN 0.806 nan 8.230 nan 0.000 0.531 137 R N 0.060 120.579 120.500 0.032 0.000 2.626 137 R HA 0.706 5.042 4.340 -0.007 0.000 0.274 137 R C -2.067 174.193 176.300 -0.066 0.000 1.031 137 R CA -0.366 55.725 56.100 -0.016 0.000 0.898 137 R CB 2.382 32.659 30.300 -0.039 0.000 1.222 137 R HN 0.062 nan 8.270 nan 0.000 0.455 138 V N 3.105 122.965 119.914 -0.090 0.000 2.482 138 V HA 0.280 4.396 4.120 -0.007 0.000 0.295 138 V C -0.367 175.665 176.094 -0.102 0.000 1.026 138 V CA -1.009 61.227 62.300 -0.106 0.000 0.856 138 V CB 1.535 33.340 31.823 -0.030 0.000 1.001 138 V HN 0.684 nan 8.190 nan 0.000 0.424 139 H N 1.070 120.197 119.070 0.094 0.000 2.652 139 H HA 0.211 4.764 4.556 -0.005 0.000 0.349 139 H C 0.351 175.711 175.328 0.053 0.000 1.099 139 H CA -0.135 55.951 56.048 0.064 0.000 1.417 139 H CB 1.172 30.969 29.762 0.058 0.000 1.457 139 H HN 0.625 nan 8.280 nan 0.000 0.568 140 E N 2.024 122.323 120.200 0.165 0.000 2.413 140 E HA 0.021 4.367 4.350 -0.007 0.000 0.263 140 E C 0.611 177.263 176.600 0.086 0.000 1.015 140 E CA 0.244 56.700 56.400 0.094 0.000 0.916 140 E CB 0.148 29.888 29.700 0.066 0.000 0.947 140 E HN 0.881 nan 8.360 nan 0.000 0.440 141 S N 1.023 116.760 115.700 0.062 0.000 3.445 141 S HA -0.267 4.198 4.470 -0.007 0.000 0.319 141 S C 0.286 174.927 174.600 0.068 0.000 1.209 141 S CA 1.009 59.240 58.200 0.052 0.000 0.934 141 S CB -2.797 60.426 63.200 0.039 0.000 0.999 141 S HN 1.695 nan 8.310 nan 0.000 0.582 142 S N 0.062 115.820 115.700 0.097 0.000 2.652 142 S HA 0.682 5.147 4.470 -0.007 0.000 0.270 142 S C -1.143 173.528 174.600 0.119 0.000 1.243 142 S CA -1.010 57.265 58.200 0.125 0.000 0.999 142 S CB 0.918 64.232 63.200 0.189 0.000 0.973 142 S HN 0.124 nan 8.310 nan 0.000 0.544 143 P HA -0.158 nan 4.420 nan 0.000 0.217 143 P C 1.524 178.918 177.300 0.156 0.000 1.151 143 P CA 2.142 65.344 63.100 0.171 0.000 0.849 143 P CB -0.266 31.591 31.700 0.262 0.000 0.787 144 A N -0.432 122.495 122.820 0.179 0.000 1.858 144 A HA -0.287 4.029 4.320 -0.007 0.000 0.216 144 A C 2.451 180.024 177.584 -0.020 0.000 1.190 144 A CA 2.070 54.136 52.037 0.048 0.000 0.617 144 A CB -1.559 17.505 19.000 0.106 0.000 0.827 144 A HN 0.199 nan 8.150 nan 0.000 0.443 145 Q N -0.320 119.493 119.800 0.021 0.000 2.030 145 Q HA -0.158 4.177 4.340 -0.007 0.000 0.204 145 Q C 1.979 177.973 176.000 -0.009 0.000 0.986 145 Q CA 1.920 57.723 55.803 -0.001 0.000 0.843 145 Q CB -0.325 28.429 28.738 0.028 0.000 0.904 145 Q HN 0.658 nan 8.270 nan 0.000 0.420 146 L N 0.023 121.254 121.223 0.014 0.000 2.131 146 L HA -0.140 4.196 4.340 -0.007 0.000 0.210 146 L C 2.412 179.279 176.870 -0.005 0.000 1.092 146 L CA 0.851 55.697 54.840 0.010 0.000 0.759 146 L CB -0.568 41.508 42.059 0.028 0.000 0.903 146 L HN 0.334 nan 8.230 nan 0.000 0.435 147 A N -0.559 122.253 122.820 -0.013 0.000 2.168 147 A HA 0.173 4.489 4.320 -0.007 0.000 0.215 147 A C 1.833 179.379 177.584 -0.063 0.000 1.152 147 A CA 1.066 53.082 52.037 -0.035 0.000 0.716 147 A CB -0.385 18.585 19.000 -0.051 0.000 0.794 147 A HN 0.560 nan 8.150 nan 0.000 0.465 148 G N -2.202 106.554 108.800 -0.073 0.000 2.179 148 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.220 148 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.220 148 G C 0.058 174.869 174.900 -0.148 0.000 0.990 148 G CA 0.055 45.096 45.100 -0.099 0.000 0.646 148 G HN 0.673 nan 8.290 nan 0.000 0.517 149 L N 2.437 123.562 121.223 -0.164 0.000 2.490 149 L HA 0.579 4.914 4.340 -0.007 0.000 0.274 149 L C 0.391 177.159 176.870 -0.170 0.000 1.201 149 L CA 1.181 55.892 54.840 -0.214 0.000 0.869 149 L CB 0.768 42.634 42.059 -0.322 0.000 1.123 149 L HN 0.193 nan 8.230 nan 0.000 0.484 150 T N 5.865 120.316 114.554 -0.172 0.000 2.886 150 T HA 0.440 4.786 4.350 -0.007 0.000 0.292 150 T C -2.640 172.021 174.700 -0.066 0.000 1.012 150 T CA -1.180 60.844 62.100 -0.127 0.000 0.982 150 T CB 1.793 70.550 68.868 -0.185 0.000 1.018 150 T HN 0.347 nan 8.240 nan 0.000 0.451 151 P HA 0.192 nan 4.420 nan 0.000 0.263 151 P C 1.099 178.434 177.300 0.059 0.000 1.175 151 P CA 1.184 64.308 63.100 0.040 0.000 0.761 151 P CB 0.204 31.927 31.700 0.039 0.000 0.794 152 G N 1.794 110.679 108.800 0.141 0.000 2.225 152 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.254 152 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.254 152 G C -0.089 174.885 174.900 0.123 0.000 0.988 152 G CA -0.256 44.919 45.100 0.125 0.000 0.625 152 G HN 0.511 nan 8.290 nan 0.000 0.527 153 D N 1.824 122.285 120.400 0.101 0.000 2.425 153 D HA 0.449 5.084 4.640 -0.007 0.000 0.247 153 D C 0.768 177.165 176.300 0.161 0.000 1.147 153 D CA 0.670 54.731 54.000 0.101 0.000 0.879 153 D CB 0.934 41.737 40.800 0.004 0.000 1.179 153 D HN 0.128 nan 8.370 nan 0.000 0.456 154 T N 2.733 117.379 114.554 0.153 0.000 2.869 154 T HA 0.306 4.651 4.350 -0.007 0.000 0.295 154 T C 0.803 175.567 174.700 0.107 0.000 0.987 154 T CA -0.356 61.839 62.100 0.159 0.000 1.109 154 T CB 0.450 69.381 68.868 0.105 0.000 0.932 154 T HN 0.152 nan 8.240 nan 0.000 0.518 155 I N 2.879 123.508 120.570 0.099 0.000 2.297 155 I HA 0.314 4.479 4.170 -0.007 0.000 0.291 155 I C 1.111 177.258 176.117 0.049 0.000 1.033 155 I CA -0.482 60.847 61.300 0.049 0.000 1.253 155 I CB 1.156 39.179 38.000 0.038 0.000 1.396 155 I HN 0.772 nan 8.210 nan 0.000 0.476 156 A N 4.243 127.082 122.820 0.032 0.000 2.014 156 A HA 0.278 4.593 4.320 -0.007 0.000 0.210 156 A C 0.861 178.454 177.584 0.015 0.000 1.188 156 A CA 0.524 52.576 52.037 0.025 0.000 0.731 156 A CB 0.261 19.271 19.000 0.017 0.000 0.858 156 A HN 0.596 nan 8.150 nan 0.000 0.464 157 S N -1.337 114.367 115.700 0.006 0.000 2.564 157 S HA 0.594 5.059 4.470 -0.007 0.000 0.274 157 S C -1.200 173.395 174.600 -0.010 0.000 1.124 157 S CA -0.467 57.732 58.200 -0.001 0.000 0.869 157 S CB 2.217 65.414 63.200 -0.004 0.000 1.105 157 S HN 0.191 nan 8.310 nan 0.000 0.472 158 V N 3.096 123.004 119.914 -0.009 0.000 2.482 158 V HA 0.422 4.537 4.120 -0.007 0.000 0.295 158 V C -0.623 175.463 176.094 -0.012 0.000 1.026 158 V CA -1.023 61.267 62.300 -0.017 0.000 0.856 158 V CB 1.213 33.030 31.823 -0.011 0.000 1.001 158 V HN 0.973 nan 8.190 nan 0.000 0.424 159 N N 3.750 122.440 118.700 -0.017 0.000 2.714 159 N HA -0.214 4.521 4.740 -0.007 0.000 0.252 159 N C 1.243 176.750 175.510 -0.005 0.000 1.014 159 N CA 1.581 54.625 53.050 -0.009 0.000 0.735 159 N CB -1.082 37.403 38.487 -0.003 0.000 0.924 159 N HN 1.615 nan 8.380 nan 0.000 0.540 160 G N -1.837 106.959 108.800 -0.007 0.000 2.166 160 G HA2 -0.331 3.624 3.960 -0.007 0.000 0.260 160 G HA3 -0.331 3.624 3.960 -0.007 0.000 0.260 160 G C 0.029 174.928 174.900 -0.002 0.000 0.986 160 G CA 0.613 45.711 45.100 -0.004 0.000 0.683 160 G HN 0.496 nan 8.290 nan 0.000 0.527 161 L N 0.452 121.675 121.223 -0.001 0.000 2.276 161 L HA 0.371 4.706 4.340 -0.007 0.000 0.286 161 L C 0.599 177.470 176.870 0.002 0.000 1.061 161 L CA -1.105 53.736 54.840 0.001 0.000 0.807 161 L CB 1.213 43.273 42.059 0.002 0.000 1.177 161 L HN 0.145 nan 8.230 nan 0.000 0.429 162 N N 2.494 121.196 118.700 0.004 0.000 2.427 162 N HA 0.041 4.776 4.740 -0.007 0.000 0.269 162 N C 0.474 175.990 175.510 0.010 0.000 1.235 162 N CA -0.208 52.846 53.050 0.006 0.000 0.934 162 N CB 1.260 39.751 38.487 0.006 0.000 1.121 162 N HN 0.454 nan 8.380 nan 0.000 0.480 163 V N 0.084 120.006 119.914 0.014 0.000 3.621 163 V HA 0.266 4.382 4.120 -0.007 0.000 0.285 163 V C 0.468 176.579 176.094 0.029 0.000 1.346 163 V CA -0.141 62.170 62.300 0.019 0.000 1.104 163 V CB -0.919 30.915 31.823 0.018 0.000 0.913 163 V HN 0.497 nan 8.190 nan 0.000 0.432 164 E N 1.695 121.912 120.200 0.028 0.000 2.384 164 E HA 0.404 4.750 4.350 -0.007 0.000 0.266 164 E C 1.317 177.935 176.600 0.030 0.000 1.012 164 E CA 0.694 57.114 56.400 0.034 0.000 0.901 164 E CB 0.775 30.490 29.700 0.026 0.000 0.967 164 E HN 0.592 nan 8.360 nan 0.000 0.435 165 G N 3.170 111.991 108.800 0.036 0.000 2.199 165 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.254 165 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.254 165 G C 0.349 175.267 174.900 0.030 0.000 0.982 165 G CA -0.180 44.938 45.100 0.029 0.000 0.632 165 G HN 0.510 nan 8.290 nan 0.000 0.529 166 I N 1.968 122.558 120.570 0.033 0.000 2.519 166 I HA 0.360 4.526 4.170 -0.007 0.000 0.287 166 I C 1.557 177.698 176.117 0.040 0.000 1.047 166 I CA -0.454 60.863 61.300 0.028 0.000 1.381 166 I CB 0.990 39.001 38.000 0.018 0.000 1.417 166 I HN 0.388 nan 8.210 nan 0.000 0.540 167 R N 3.080 123.602 120.500 0.036 0.000 2.615 167 R HA 0.068 4.403 4.340 -0.007 0.000 0.270 167 R C 1.059 177.398 176.300 0.066 0.000 1.081 167 R CA -0.021 56.113 56.100 0.057 0.000 1.154 167 R CB -0.047 30.280 30.300 0.046 0.000 1.063 167 R HN 0.815 nan 8.270 nan 0.000 0.519 168 H N 1.110 120.179 119.070 -0.001 0.000 2.319 168 H HA -0.081 4.470 4.556 -0.008 0.000 0.299 168 H C 2.571 177.892 175.328 -0.012 0.000 1.092 168 H CA 3.648 59.690 56.048 -0.009 0.000 1.302 168 H CB -0.202 29.548 29.762 -0.019 0.000 1.373 168 H HN 0.801 nan 8.280 nan 0.000 0.497 169 R N 1.171 121.677 120.500 0.010 0.000 2.096 169 R HA -0.095 4.241 4.340 -0.007 0.000 0.235 169 R C 2.314 178.568 176.300 -0.076 0.000 1.127 169 R CA 1.791 57.863 56.100 -0.046 0.000 0.968 169 R CB -1.133 29.177 30.300 0.016 0.000 0.861 169 R HN 0.706 nan 8.270 nan 0.000 0.440 170 E N 0.273 120.446 120.200 -0.045 0.000 2.072 170 E HA -0.059 4.287 4.350 -0.007 0.000 0.191 170 E C 2.111 178.678 176.600 -0.056 0.000 0.985 170 E CA 1.329 57.707 56.400 -0.036 0.000 0.801 170 E CB -0.179 29.513 29.700 -0.013 0.000 0.750 170 E HN 0.623 nan 8.360 nan 0.000 0.452 171 I N 0.886 121.406 120.570 -0.082 0.000 2.394 171 I HA -0.202 3.964 4.170 -0.007 0.000 0.251 171 I C 2.371 178.418 176.117 -0.115 0.000 1.136 171 I CA 0.625 61.876 61.300 -0.082 0.000 1.425 171 I CB -0.295 37.663 38.000 -0.071 0.000 1.079 171 I HN -0.021 nan 8.210 nan 0.000 0.425 172 V N 1.107 120.900 119.914 -0.201 0.000 2.295 172 V HA -0.277 3.838 4.120 -0.007 0.000 0.246 172 V C 2.107 178.147 176.094 -0.090 0.000 1.049 172 V CA 2.017 64.207 62.300 -0.183 0.000 1.024 172 V CB -0.634 31.039 31.823 -0.251 0.000 0.648 172 V HN 0.375 nan 8.190 nan 0.000 0.447 173 D N -0.044 120.314 120.400 -0.070 0.000 2.117 173 D HA -0.107 4.529 4.640 -0.007 0.000 0.197 173 D C 2.080 178.370 176.300 -0.016 0.000 0.987 173 D CA 1.226 55.205 54.000 -0.034 0.000 0.829 173 D CB -0.246 40.537 40.800 -0.027 0.000 0.961 173 D HN 0.379 nan 8.370 nan 0.000 0.460 174 I N 0.687 121.245 120.570 -0.019 0.000 2.151 174 I HA -0.271 3.895 4.170 -0.007 0.000 0.243 174 I C 2.322 178.446 176.117 0.011 0.000 1.080 174 I CA 0.957 62.255 61.300 -0.004 0.000 1.339 174 I CB -0.141 37.855 38.000 -0.008 0.000 1.039 174 I HN -0.020 nan 8.210 nan 0.000 0.409 175 I N 0.313 120.888 120.570 0.009 0.000 2.252 175 I HA -0.263 3.903 4.170 -0.007 0.000 0.245 175 I C 2.406 178.579 176.117 0.093 0.000 1.102 175 I CA 1.332 62.659 61.300 0.045 0.000 1.385 175 I CB -0.345 37.680 38.000 0.043 0.000 1.064 175 I HN 0.132 nan 8.210 nan 0.000 0.414 176 K N 0.920 121.353 120.400 0.054 0.000 2.147 176 K HA -0.084 4.232 4.320 -0.007 0.000 0.205 176 K C 2.097 178.732 176.600 0.058 0.000 1.049 176 K CA 1.343 57.665 56.287 0.059 0.000 0.936 176 K CB -0.186 32.322 32.500 0.014 0.000 0.722 176 K HN 0.298 nan 8.250 nan 0.000 0.446 177 A N 0.573 123.418 122.820 0.042 0.000 2.168 177 A HA -0.058 4.258 4.320 -0.007 0.000 0.215 177 A C 2.005 179.620 177.584 0.053 0.000 1.152 177 A CA 1.086 53.145 52.037 0.036 0.000 0.716 177 A CB -0.218 18.794 19.000 0.021 0.000 0.794 177 A HN 0.162 nan 8.150 nan 0.000 0.465 178 S N -1.367 114.381 115.700 0.080 0.000 2.522 178 S HA 0.316 4.782 4.470 -0.007 0.000 0.227 178 S C 1.443 176.121 174.600 0.129 0.000 0.986 178 S CA 1.303 59.560 58.200 0.095 0.000 0.929 178 S CB -0.667 62.592 63.200 0.098 0.000 0.769 178 S HN 1.549 nan 8.310 nan 0.000 0.529 179 G N 1.920 110.796 108.800 0.126 0.000 2.574 179 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.286 179 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.286 179 G C 0.356 175.360 174.900 0.173 0.000 1.212 179 G CA 0.403 45.567 45.100 0.106 0.000 0.979 179 G HN 0.477 nan 8.290 nan 0.000 0.557 180 N N -0.217 118.560 118.700 0.128 0.000 2.353 180 N HA 0.263 4.999 4.740 -0.007 0.000 0.185 180 N C 0.179 175.860 175.510 0.285 0.000 1.098 180 N CA 1.010 54.127 53.050 0.113 0.000 0.872 180 N CB 1.084 39.587 38.487 0.026 0.000 0.970 180 N HN 0.547 nan 8.380 nan 0.000 0.467 181 V N 1.481 121.555 119.914 0.268 0.000 2.487 181 V HA 0.534 4.649 4.120 -0.007 0.000 0.298 181 V C -1.493 174.683 176.094 0.138 0.000 1.028 181 V CA -0.842 61.574 62.300 0.193 0.000 0.860 181 V CB 1.927 33.810 31.823 0.099 0.000 0.991 181 V HN -0.057 nan 8.190 nan 0.000 0.427 182 L N 6.982 128.215 121.223 0.018 0.000 2.438 182 L HA 0.652 4.988 4.340 -0.007 0.000 0.270 182 L C -0.577 176.213 176.870 -0.133 0.000 0.972 182 L CA -0.264 54.496 54.840 -0.133 0.000 0.831 182 L CB 1.768 43.537 42.059 -0.484 0.000 1.273 182 L HN 0.679 nan 8.230 nan 0.000 0.405 183 R N 5.579 126.028 120.500 -0.086 0.000 2.310 183 R HA 0.628 4.963 4.340 -0.007 0.000 0.324 183 R C -1.716 174.537 176.300 -0.080 0.000 0.955 183 R CA -0.575 55.482 56.100 -0.072 0.000 0.830 183 R CB 0.765 31.043 30.300 -0.036 0.000 1.154 183 R HN 0.698 nan 8.270 nan 0.000 0.458 184 L N 3.716 124.879 121.223 -0.099 0.000 2.319 184 L HA 0.374 4.709 4.340 -0.007 0.000 0.281 184 L C 0.103 176.939 176.870 -0.056 0.000 1.005 184 L CA -0.560 54.225 54.840 -0.092 0.000 0.828 184 L CB 1.872 43.835 42.059 -0.159 0.000 1.227 184 L HN 0.535 nan 8.230 nan 0.000 0.415 185 E N 3.076 123.259 120.200 -0.029 0.000 2.180 185 E HA 0.174 4.519 4.350 -0.007 0.000 0.283 185 E C -0.484 176.120 176.600 0.007 0.000 1.061 185 E CA -0.402 55.993 56.400 -0.008 0.000 0.861 185 E CB 0.901 30.598 29.700 -0.004 0.000 1.056 185 E HN 0.604 nan 8.360 nan 0.000 0.407 186 T N 2.304 116.879 114.554 0.035 0.000 2.902 186 T HA 0.558 4.904 4.350 -0.007 0.000 0.283 186 T C 0.019 174.792 174.700 0.123 0.000 1.009 186 T CA -0.888 61.262 62.100 0.084 0.000 1.051 186 T CB 0.851 69.782 68.868 0.104 0.000 0.999 186 T HN 0.345 nan 8.240 nan 0.000 0.474 187 L N 3.160 124.456 121.223 0.122 0.000 2.365 187 L HA 0.798 5.133 4.340 -0.007 0.000 0.273 187 L C -0.892 176.072 176.870 0.157 0.000 1.000 187 L CA -1.340 53.528 54.840 0.047 0.000 0.819 187 L CB 1.445 43.504 42.059 -0.001 0.000 1.284 187 L HN 0.958 nan 8.230 nan 0.000 0.418 188 Y N 0.432 120.719 120.300 -0.021 0.000 2.713 188 Y HA 0.796 5.342 4.550 -0.007 0.000 0.335 188 Y C -0.831 175.053 175.900 -0.026 0.000 1.222 188 Y CA -1.082 57.004 58.100 -0.023 0.000 1.061 188 Y CB 1.327 39.775 38.460 -0.020 0.000 1.314 188 Y HN 0.596 nan 8.280 nan 0.000 0.453 189 S N -0.122 115.671 115.700 0.154 0.000 2.615 189 S HA 0.857 5.322 4.470 -0.007 0.000 0.269 189 S C -1.608 173.068 174.600 0.126 0.000 1.161 189 S CA -0.857 57.392 58.200 0.080 0.000 0.817 189 S CB 1.640 64.832 63.200 -0.013 0.000 1.131 189 S HN 0.877 nan 8.310 nan 0.000 0.467 190 S N 0.413 116.165 115.700 0.087 0.000 2.536 190 S HA 0.543 5.009 4.470 -0.007 0.000 0.298 190 S C 0.792 175.408 174.600 0.027 0.000 1.083 190 S CA -0.710 57.525 58.200 0.059 0.000 0.995 190 S CB 1.722 64.961 63.200 0.066 0.000 1.058 190 S HN 0.777 nan 8.310 nan 0.000 0.488 191 T N 2.266 116.830 114.554 0.016 0.000 2.788 191 T HA 0.055 4.401 4.350 -0.007 0.000 0.268 191 T C 0.618 175.322 174.700 0.007 0.000 1.044 191 T CA 1.324 63.428 62.100 0.006 0.000 1.139 191 T CB -0.233 68.636 68.868 0.002 0.000 0.867 191 T HN 0.356 nan 8.240 nan 0.000 0.454 192 L N 0.000 121.230 121.223 0.012 0.000 2.949 192 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 192 L CA 0.000 54.846 54.840 0.010 0.000 0.813 192 L CB 0.000 42.063 42.059 0.008 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502