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 2drp_1_A DATA FIRST_RESID 103 DATA SEQUENCE FTKEGEHTYR CKVCSRVYTH ISNFCRHYVT SHKRNVKVYP CPFCFKEFTR DATA SEQUENCE KDNMTAHVKI IHK 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 103 F HA 0.000 nan 4.527 nan 0.000 0.279 103 F C 0.000 175.667 175.800 -0.221 0.000 0.967 103 F CA 0.000 57.712 58.000 -0.481 0.000 1.383 103 F CB 0.000 38.268 39.000 -1.220 0.000 1.145 104 T N -0.017 114.525 114.554 -0.020 0.000 2.812 104 T HA 0.431 4.781 4.350 0.000 0.000 0.282 104 T C -1.092 173.682 174.700 0.122 0.000 0.990 104 T CA -0.897 61.164 62.100 -0.064 0.000 0.960 104 T CB 1.837 70.668 68.868 -0.063 0.000 0.948 104 T HN 0.969 nan 8.240 nan 0.000 0.438 105 K N 2.134 122.589 120.400 0.091 0.000 2.349 105 K HA 0.146 4.466 4.320 0.000 0.000 0.288 105 K C 0.231 176.764 176.600 -0.112 0.000 1.058 105 K CA -0.159 56.127 56.287 -0.002 0.000 0.953 105 K CB 0.397 32.946 32.500 0.082 0.000 0.997 105 K HN 0.732 nan 8.250 nan 0.000 0.477 106 E N 2.670 122.753 120.200 -0.195 0.000 2.558 106 E HA 0.192 4.542 4.350 0.000 0.000 0.205 106 E C 0.004 176.504 176.600 -0.168 0.000 1.006 106 E CA -0.469 55.846 56.400 -0.141 0.000 0.961 106 E CB 1.139 30.777 29.700 -0.105 0.000 1.044 106 E HN 0.866 nan 8.360 nan 0.000 0.465 107 G N 0.685 109.338 108.800 -0.246 0.000 2.350 107 G HA2 -0.086 3.874 3.960 0.000 0.000 0.305 107 G HA3 -0.086 3.874 3.960 0.000 0.000 0.305 107 G C -0.112 174.577 174.900 -0.353 0.000 1.479 107 G CA -0.767 44.202 45.100 -0.218 0.000 0.949 107 G HN -0.107 nan 8.290 nan 0.000 0.651 108 E N -0.111 119.917 120.200 -0.287 0.000 2.267 108 E HA -0.084 4.266 4.350 0.000 0.000 0.197 108 E C 0.623 176.807 176.600 -0.694 0.000 0.998 108 E CA 1.169 57.316 56.400 -0.422 0.000 0.830 108 E CB -0.017 29.432 29.700 -0.418 0.000 0.751 108 E HN 0.541 nan 8.360 nan 0.000 0.491 109 H N -0.800 118.166 119.070 -0.172 0.000 2.676 109 H HA 0.299 4.855 4.556 0.000 0.000 0.238 109 H C -0.526 174.689 175.328 -0.189 0.000 1.276 109 H CA -0.057 55.913 56.048 -0.130 0.000 0.983 109 H CB 0.454 30.150 29.762 -0.110 0.000 2.000 109 H HN -0.159 nan 8.280 nan 0.000 0.584 110 T N 1.185 115.501 114.554 -0.397 0.000 3.187 110 T HA 0.259 4.609 4.350 0.000 0.000 0.328 110 T C -1.040 173.330 174.700 -0.550 0.000 0.951 110 T CA -0.471 61.451 62.100 -0.297 0.000 1.049 110 T CB 0.521 69.271 68.868 -0.197 0.000 1.015 110 T HN 0.094 nan 8.240 nan 0.000 0.461 111 Y N 1.670 121.979 120.300 0.015 0.000 2.326 111 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 111 Y C 0.468 176.408 175.900 0.065 0.000 0.962 111 Y CA -1.103 56.998 58.100 0.002 0.000 1.167 111 Y CB 1.364 39.682 38.460 -0.237 0.000 1.148 111 Y HN 0.385 nan 8.280 nan 0.000 0.463 112 R N 2.927 123.520 120.500 0.154 0.000 2.229 112 R HA 0.443 4.783 4.340 0.000 0.000 0.332 112 R C -0.688 175.714 176.300 0.169 0.000 0.989 112 R CA -0.541 55.642 56.100 0.138 0.000 0.842 112 R CB 0.531 30.870 30.300 0.065 0.000 1.119 112 R HN 0.897 nan 8.270 nan 0.000 0.456 113 C N 6.019 125.513 119.300 0.322 0.000 2.657 113 C HA 0.095 4.555 4.460 0.000 0.000 0.404 113 C C 1.426 176.596 174.990 0.300 0.000 1.369 113 C CA -0.148 59.160 59.018 0.483 0.000 1.665 113 C CB -0.485 27.787 27.740 0.885 0.000 2.453 113 C HN 0.986 nan 8.230 nan 0.000 0.599 114 K N 3.423 123.942 120.400 0.198 0.000 2.152 114 K HA -0.109 4.211 4.320 0.000 0.000 0.206 114 K C 1.845 178.508 176.600 0.104 0.000 1.048 114 K CA 1.596 57.947 56.287 0.107 0.000 0.933 114 K CB 0.035 32.563 32.500 0.046 0.000 0.721 114 K HN 0.797 nan 8.250 nan 0.000 0.447 115 V N 0.659 120.643 119.914 0.117 0.000 2.307 115 V HA -0.228 3.892 4.120 0.000 0.000 0.245 115 V C 2.137 178.270 176.094 0.065 0.000 1.045 115 V CA 1.812 64.101 62.300 -0.019 0.000 1.024 115 V CB -0.360 31.204 31.823 -0.430 0.000 0.651 115 V HN 0.600 nan 8.190 nan 0.000 0.449 116 C N -1.790 117.638 119.300 0.213 0.000 3.240 116 C HA 0.791 5.252 4.460 0.000 0.000 0.271 116 C C 1.824 176.933 174.990 0.198 0.000 1.534 116 C CA -0.030 59.137 59.018 0.249 0.000 1.796 116 C CB -0.127 27.861 27.740 0.414 0.000 2.892 116 C HN 0.954 nan 8.230 nan 0.000 0.566 117 S N 0.436 116.240 115.700 0.174 0.000 2.829 117 S HA -0.290 4.180 4.470 0.000 0.000 0.267 117 S C 0.395 175.046 174.600 0.085 0.000 1.293 117 S CA 1.653 59.922 58.200 0.113 0.000 1.375 117 S CB -1.598 nan 63.200 nan 0.000 1.700 117 S HN 0.843 nan 8.310 nan 0.000 0.668 118 R N 0.359 120.921 120.500 0.104 0.000 2.698 118 R HA 0.531 4.871 4.340 0.000 0.000 0.266 118 R C 0.051 176.290 176.300 -0.102 0.000 1.026 118 R CA 0.474 56.539 56.100 -0.058 0.000 1.102 118 R CB 0.541 30.748 30.300 -0.155 0.000 0.978 118 R HN 0.416 nan 8.270 nan 0.000 0.436 119 V N 3.988 123.688 119.914 -0.357 0.000 2.604 119 V HA 0.458 4.578 4.120 0.000 0.000 0.305 119 V C -1.039 174.691 176.094 -0.607 0.000 1.043 119 V CA -0.630 61.501 62.300 -0.283 0.000 0.888 119 V CB 1.364 33.103 31.823 -0.140 0.000 0.995 119 V HN 0.582 nan 8.190 nan 0.000 0.429 120 Y N 0.878 121.258 120.300 0.134 0.000 2.570 120 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 120 Y C 1.379 177.403 175.900 0.206 0.000 1.014 120 Y CA -0.586 57.611 58.100 0.163 0.000 1.063 120 Y CB 2.106 40.690 38.460 0.206 0.000 1.272 120 Y HN 0.679 nan 8.280 nan 0.000 0.477 121 T N -3.325 111.396 114.554 0.279 0.000 3.067 121 T HA 0.134 4.484 4.350 0.000 0.000 0.261 121 T C 0.080 174.775 174.700 -0.008 0.000 1.110 121 T CA 0.851 63.026 62.100 0.125 0.000 1.113 121 T CB -0.259 68.590 68.868 -0.032 0.000 0.917 121 T HN 0.551 nan 8.240 nan 0.000 0.499 122 H N -0.715 118.538 119.070 0.305 0.000 2.961 122 H HA 0.429 4.985 4.556 0.000 0.000 0.371 122 H C 0.739 175.905 175.328 -0.270 0.000 1.190 122 H CA -0.934 55.122 56.048 0.013 0.000 1.138 122 H CB 1.939 31.721 29.762 0.034 0.000 1.816 122 H HN -0.040 nan 8.280 nan 0.000 0.551 123 I N 0.669 120.926 120.570 -0.522 0.000 2.394 123 I HA -0.248 3.923 4.170 0.000 0.000 0.251 123 I C 2.296 178.298 176.117 -0.192 0.000 1.136 123 I CA 1.236 62.188 61.300 -0.581 0.000 1.425 123 I CB -0.214 37.376 38.000 -0.682 0.000 1.079 123 I HN 0.489 nan 8.210 nan 0.000 0.425 124 S N 1.812 117.440 115.700 -0.119 0.000 2.353 124 S HA -0.208 4.262 4.470 0.000 0.000 0.222 124 S C 1.746 176.278 174.600 -0.114 0.000 1.035 124 S CA 1.526 59.670 58.200 -0.094 0.000 1.025 124 S CB -0.712 62.438 63.200 -0.083 0.000 0.902 124 S HN 0.435 nan 8.310 nan 0.000 0.440 125 N N 1.357 120.013 118.700 -0.072 0.000 2.244 125 N HA 0.004 4.744 4.740 0.000 0.000 0.183 125 N C 1.384 176.645 175.510 -0.416 0.000 1.016 125 N CA 1.182 54.157 53.050 -0.124 0.000 0.866 125 N CB -0.729 37.796 38.487 0.064 0.000 0.980 125 N HN 0.586 nan 8.380 nan 0.000 0.430 126 F N 1.623 121.287 119.950 -0.476 0.000 2.171 126 F HA -0.134 4.393 4.527 0.000 0.000 0.300 126 F C 2.144 177.801 175.800 -0.239 0.000 1.090 126 F CA 0.770 58.411 58.000 -0.599 0.000 1.293 126 F CB -0.618 38.191 39.000 -0.318 0.000 1.013 126 F HN -0.034 nan 8.300 nan 0.000 0.486 127 C N 1.224 120.149 119.300 -0.625 0.000 2.436 127 C HA -0.134 4.326 4.460 0.000 0.000 0.277 127 C C 2.893 177.665 174.990 -0.364 0.000 1.241 127 C CA 1.383 60.093 59.018 -0.514 0.000 1.721 127 C CB -1.303 26.317 27.740 -0.201 0.000 2.043 127 C HN 0.598 nan 8.230 nan 0.000 0.472 128 R N 0.197 120.537 120.500 -0.268 0.000 2.103 128 R HA -0.246 4.094 4.340 0.000 0.000 0.242 128 R C 2.150 178.326 176.300 -0.207 0.000 1.142 128 R CA 2.531 58.520 56.100 -0.186 0.000 0.960 128 R CB -0.682 29.537 30.300 -0.136 0.000 0.858 128 R HN 0.786 nan 8.270 nan 0.000 0.439 129 H N -0.651 118.196 119.070 -0.371 0.000 2.253 129 H HA -0.240 4.316 4.556 -0.000 0.000 0.296 129 H C 1.868 177.040 175.328 -0.260 0.000 1.067 129 H CA 2.389 58.255 56.048 -0.305 0.000 1.245 129 H CB -0.995 28.509 29.762 -0.431 0.000 1.364 129 H HN 0.343 nan 8.280 nan 0.000 0.494 130 Y N 0.118 119.967 120.300 -0.752 0.000 2.151 130 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 130 Y C 2.751 178.445 175.900 -0.344 0.000 1.166 130 Y CA 2.027 59.807 58.100 -0.533 0.000 1.163 130 Y CB -0.741 37.440 38.460 -0.465 0.000 0.974 130 Y HN 0.238 nan 8.280 nan 0.000 0.511 131 V N -0.226 119.564 119.914 -0.207 0.000 2.358 131 V HA -0.226 3.894 4.120 0.000 0.000 0.246 131 V C 2.223 178.185 176.094 -0.220 0.000 1.047 131 V CA 2.726 64.935 62.300 -0.152 0.000 1.035 131 V CB -0.800 30.991 31.823 -0.053 0.000 0.658 131 V HN 0.756 nan 8.190 nan 0.000 0.452 132 T N -2.462 111.948 114.554 -0.240 0.000 3.148 132 T HA 0.048 4.398 4.350 0.000 0.000 0.253 132 T C 1.030 175.564 174.700 -0.277 0.000 1.134 132 T CA 0.902 62.888 62.100 -0.190 0.000 1.051 132 T CB -0.030 68.763 68.868 -0.125 0.000 0.959 132 T HN 0.703 nan 8.240 nan 0.000 0.525 133 S N -0.753 114.658 115.700 -0.482 0.000 2.998 133 S HA 0.275 4.745 4.470 0.000 0.000 0.256 133 S C 0.327 174.482 174.600 -0.741 0.000 0.970 133 S CA -0.678 57.181 58.200 -0.568 0.000 1.238 133 S CB -0.022 62.823 63.200 -0.591 0.000 1.170 133 S HN 0.476 nan 8.310 nan 0.000 0.663 134 H N 0.748 119.498 119.070 -0.534 0.000 3.650 134 H HA 0.458 5.015 4.556 0.001 0.000 0.260 134 H C -0.459 174.572 175.328 -0.495 0.000 1.194 134 H CA -0.275 55.438 56.048 -0.559 0.000 1.135 134 H CB 0.604 29.821 29.762 -0.908 0.000 1.612 134 H HN 0.328 nan 8.280 nan 0.000 0.703 135 K N 1.593 121.798 120.400 -0.325 0.000 2.164 135 K HA 0.398 4.718 4.320 0.000 0.000 0.258 135 K C 0.264 176.805 176.600 -0.098 0.000 0.951 135 K CA -0.670 55.516 56.287 -0.168 0.000 0.844 135 K CB 2.613 35.034 32.500 -0.132 0.000 1.099 135 K HN -0.025 nan 8.250 nan 0.000 0.435 136 R N 1.117 121.588 120.500 -0.047 0.000 2.531 136 R HA 0.134 4.474 4.340 0.000 0.000 0.273 136 R C 0.326 176.607 176.300 -0.031 0.000 1.070 136 R CA 1.332 57.412 56.100 -0.034 0.000 1.112 136 R CB 0.281 30.573 30.300 -0.015 0.000 1.049 136 R HN 0.936 nan 8.270 nan 0.000 0.508 137 N N 0.783 119.464 118.700 -0.031 0.000 2.815 137 N HA -0.144 4.596 4.740 0.000 0.000 0.249 137 N C -0.391 175.098 175.510 -0.036 0.000 1.114 137 N CA 0.698 53.730 53.050 -0.030 0.000 0.717 137 N CB -2.497 nan 38.487 nan 0.000 1.074 137 N HN 0.359 nan 8.380 nan 0.000 0.555 138 V N -0.285 119.602 119.914 -0.045 0.000 2.485 138 V HA 0.265 4.385 4.120 0.000 0.000 0.287 138 V C 1.096 177.166 176.094 -0.040 0.000 1.022 138 V CA 0.285 62.559 62.300 -0.044 0.000 1.067 138 V CB 0.332 32.119 31.823 -0.059 0.000 0.967 138 V HN 0.903 nan 8.190 nan 0.000 0.479 139 K N 5.004 125.380 120.400 -0.038 0.000 2.249 139 K HA 0.624 4.944 4.320 0.000 0.000 0.280 139 K C -0.354 176.181 176.600 -0.108 0.000 1.033 139 K CA -0.711 55.513 56.287 -0.104 0.000 0.946 139 K CB 1.672 34.073 32.500 -0.165 0.000 1.005 139 K HN 0.584 nan 8.250 nan 0.000 0.469 140 V N 0.808 120.628 119.914 -0.158 0.000 2.966 140 V HA 0.477 4.597 4.120 0.000 0.000 0.317 140 V C -1.224 174.698 176.094 -0.288 0.000 1.070 140 V CA -0.875 61.389 62.300 -0.060 0.000 1.008 140 V CB 0.545 32.363 31.823 -0.008 0.000 1.070 140 V HN 0.774 nan 8.190 nan 0.000 0.457 141 Y N 2.909 123.240 120.300 0.052 0.000 2.686 141 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 141 Y C -2.416 173.551 175.900 0.111 0.000 0.996 141 Y CA -2.684 55.447 58.100 0.051 0.000 1.293 141 Y CB 1.188 39.671 38.460 0.039 0.000 1.092 141 Y HN 0.555 nan 8.280 nan 0.000 0.524 142 P HA 0.060 nan 4.420 nan 0.000 0.278 142 P C 0.182 177.474 177.300 -0.013 0.000 1.238 142 P CA -0.284 62.872 63.100 0.093 0.000 0.794 142 P CB 1.573 33.295 31.700 0.036 0.000 0.955 143 C N 4.752 124.075 119.300 0.037 0.000 2.642 143 C HA 0.115 4.575 4.460 0.000 0.000 0.420 143 C C -0.907 173.725 174.990 -0.597 0.000 1.349 143 C CA -1.230 57.749 59.018 -0.065 0.000 1.821 143 C CB -0.853 27.027 27.740 0.234 0.000 2.637 143 C HN 0.473 nan 8.230 nan 0.000 0.605 144 P HA -0.037 nan 4.420 nan 0.000 0.218 144 P C 0.643 177.287 177.300 -1.094 0.000 1.149 144 P CA 1.704 64.189 63.100 -1.025 0.000 0.817 144 P CB 0.032 31.112 31.700 -1.034 0.000 0.785 145 F N -0.347 119.385 119.950 -0.364 0.000 2.213 145 F HA 0.007 4.534 4.527 0.000 0.000 0.272 145 F C 2.537 178.429 175.800 0.153 0.000 1.095 145 F CA 0.782 58.681 58.000 -0.168 0.000 1.128 145 F CB -1.742 36.908 39.000 -0.583 0.000 1.091 145 F HN -0.064 nan 8.300 nan 0.000 0.530 146 C N -1.187 118.344 119.300 0.384 0.000 2.500 146 C HA 0.140 4.600 4.460 0.000 0.000 0.273 146 C C 1.058 176.342 174.990 0.491 0.000 1.428 146 C CA -0.996 58.297 59.018 0.458 0.000 1.766 146 C CB -2.141 25.901 27.740 0.503 0.000 1.817 146 C HN 0.527 nan 8.230 nan 0.000 0.543 147 F N 0.290 120.332 119.950 0.154 0.000 3.057 147 F HA -0.162 4.365 4.527 -0.000 0.000 0.287 147 F C 0.728 176.571 175.800 0.072 0.000 0.834 147 F CA 1.363 59.417 58.000 0.089 0.000 1.147 147 F CB -2.046 36.978 39.000 0.041 0.000 1.245 147 F HN 0.528 nan 8.300 nan 0.000 0.509 148 K N 1.951 122.451 120.400 0.167 0.000 2.339 148 K HA 0.197 4.517 4.320 0.000 0.000 0.286 148 K C 0.441 176.970 176.600 -0.118 0.000 1.050 148 K CA -0.253 56.027 56.287 -0.012 0.000 0.956 148 K CB 0.521 32.964 32.500 -0.094 0.000 0.990 148 K HN 0.279 nan 8.250 nan 0.000 0.475 149 E N 3.279 123.360 120.200 -0.198 0.000 2.360 149 E HA 0.098 4.448 4.350 0.000 0.000 0.269 149 E C -0.925 175.422 176.600 -0.422 0.000 1.022 149 E CA 0.104 56.408 56.400 -0.159 0.000 0.887 149 E CB 0.546 30.192 29.700 -0.090 0.000 0.990 149 E HN 0.317 nan 8.360 nan 0.000 0.426 150 F N -0.250 119.707 119.950 0.011 0.000 2.561 150 F HA 0.177 4.704 4.527 0.000 0.000 0.321 150 F C 1.363 177.221 175.800 0.096 0.000 1.065 150 F CA -0.721 57.296 58.000 0.027 0.000 0.934 150 F CB 1.925 40.931 39.000 0.010 0.000 1.215 150 F HN 0.352 nan 8.300 nan 0.000 0.471 151 T N -1.985 112.701 114.554 0.219 0.000 3.086 151 T HA 0.328 4.678 4.350 0.000 0.000 0.250 151 T C 0.513 175.301 174.700 0.146 0.000 1.074 151 T CA 0.014 62.218 62.100 0.173 0.000 0.988 151 T CB -0.092 68.816 68.868 0.066 0.000 0.988 151 T HN 0.445 nan 8.240 nan 0.000 0.530 152 R N 0.590 121.144 120.500 0.091 0.000 2.510 152 R HA 0.400 4.740 4.340 0.000 0.000 0.294 152 R C 0.602 176.733 176.300 -0.282 0.000 1.056 152 R CA -0.551 55.469 56.100 -0.134 0.000 0.918 152 R CB 1.479 31.740 30.300 -0.065 0.000 1.187 152 R HN 0.001 nan 8.270 nan 0.000 0.437 153 K N 1.701 121.653 120.400 -0.746 0.000 2.127 153 K HA -0.246 4.074 4.320 0.000 0.000 0.208 153 K C 1.297 177.711 176.600 -0.310 0.000 1.047 153 K CA 2.363 58.261 56.287 -0.648 0.000 0.927 153 K CB 0.205 32.213 32.500 -0.820 0.000 0.716 153 K HN 0.623 nan 8.250 nan 0.000 0.450 154 D N -0.323 119.928 120.400 -0.249 0.000 2.144 154 D HA -0.182 4.458 4.640 0.000 0.000 0.200 154 D C 1.277 177.492 176.300 -0.141 0.000 0.978 154 D CA 1.054 54.959 54.000 -0.158 0.000 0.833 154 D CB -0.512 40.218 40.800 -0.118 0.000 0.961 154 D HN 0.155 nan 8.370 nan 0.000 0.470 155 N N 0.283 118.902 118.700 -0.135 0.000 2.171 155 N HA -0.080 4.660 4.740 0.000 0.000 0.184 155 N C 1.866 177.160 175.510 -0.360 0.000 1.021 155 N CA 0.622 53.600 53.050 -0.120 0.000 0.854 155 N CB -0.499 38.011 38.487 0.039 0.000 0.994 155 N HN 0.209 nan 8.380 nan 0.000 0.426 156 M N 1.044 120.318 119.600 -0.542 0.000 2.149 156 M HA -0.115 4.365 4.480 0.000 0.000 0.261 156 M C 1.118 177.196 176.300 -0.370 0.000 1.064 156 M CA 1.419 56.190 55.300 -0.882 0.000 1.102 156 M CB -0.696 31.622 32.600 -0.470 0.000 1.369 156 M HN 0.036 nan 8.290 nan 0.000 0.408 157 T N 1.040 115.466 114.554 -0.213 0.000 2.821 157 T HA 0.005 4.355 4.350 0.000 0.000 0.267 157 T C 1.843 176.493 174.700 -0.083 0.000 1.046 157 T CA 1.431 63.468 62.100 -0.104 0.000 1.139 157 T CB -0.388 68.428 68.868 -0.086 0.000 0.871 157 T HN 0.575 nan 8.240 nan 0.000 0.454 158 A N 1.323 124.080 122.820 -0.105 0.000 1.873 158 A HA -0.137 4.183 4.320 0.000 0.000 0.215 158 A C 1.953 179.495 177.584 -0.070 0.000 1.186 158 A CA 2.215 54.209 52.037 -0.072 0.000 0.616 158 A CB -1.029 17.938 19.000 -0.055 0.000 0.823 158 A HN 0.704 nan 8.150 nan 0.000 0.442 159 H N -0.200 118.749 119.070 -0.202 0.000 2.251 159 H HA -0.147 4.410 4.556 0.000 0.000 0.294 159 H C 1.798 177.073 175.328 -0.088 0.000 1.078 159 H CA 2.548 58.497 56.048 -0.165 0.000 1.246 159 H CB -0.558 28.987 29.762 -0.361 0.000 1.358 159 H HN 0.066 nan 8.280 nan 0.000 0.488 160 V N 0.933 120.813 119.914 -0.056 0.000 2.370 160 V HA -0.320 3.800 4.120 0.000 0.000 0.252 160 V C 2.375 178.452 176.094 -0.027 0.000 1.068 160 V CA 2.497 64.871 62.300 0.124 0.000 1.061 160 V CB -0.496 31.490 31.823 0.271 0.000 0.656 160 V HN 0.496 nan 8.190 nan 0.000 0.455 161 K N -0.326 120.036 120.400 -0.063 0.000 2.155 161 K HA -0.040 4.280 4.320 0.000 0.000 0.203 161 K C 1.987 178.516 176.600 -0.118 0.000 1.052 161 K CA 1.755 58.000 56.287 -0.069 0.000 0.948 161 K CB -0.155 32.316 32.500 -0.048 0.000 0.728 161 K HN 0.682 nan 8.250 nan 0.000 0.448 162 I N -1.966 118.503 120.570 -0.169 0.000 2.385 162 I HA -0.097 4.073 4.170 0.000 0.000 0.244 162 I C 1.896 177.861 176.117 -0.253 0.000 1.089 162 I CA 0.604 61.803 61.300 -0.169 0.000 1.410 162 I CB -0.293 37.633 38.000 -0.125 0.000 1.117 162 I HN -0.133 nan 8.210 nan 0.000 0.429 163 I N 1.623 121.930 120.570 -0.439 0.000 2.226 163 I HA -0.166 4.004 4.170 0.000 0.000 0.245 163 I C 2.391 178.123 176.117 -0.642 0.000 1.100 163 I CA 1.634 62.569 61.300 -0.607 0.000 1.374 163 I CB -1.475 35.922 38.000 -1.006 0.000 1.057 163 I HN 0.394 nan 8.210 nan 0.000 0.413 164 H N 0.624 119.517 119.070 -0.295 0.000 4.634 164 H HA 0.444 5.000 4.556 0.000 0.000 0.143 164 H C 0.793 175.961 175.328 -0.266 0.000 1.374 164 H CA 0.639 56.486 56.048 -0.335 0.000 1.270 164 H CB -0.463 28.957 29.762 -0.569 0.000 1.619 164 H HN 0.020 nan 8.280 nan 0.000 0.354 165 K N 0.000 120.331 120.400 -0.115 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 165 K CB 0.000 nan 32.500 nan 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543