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 1nz6_1_B DATA FIRST_RESID 100 DATA SEQUENCE MDPEKLKILE WIEGKERNIR ALLSTXHTVL WAGETKWKPV GXADLVTPEQ DATA SEQUENCE VKKVYRKAVL VVHPDKATGQ PYEQYAKXIF XELNDAWSEF ENQGQKPLY 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 100 M HA 0.000 nan 4.480 nan 0.000 0.227 100 M C 0.000 176.320 176.300 0.034 0.000 1.140 100 M CA 0.000 55.317 55.300 0.029 0.000 0.988 100 M CB 0.000 32.619 32.600 0.032 0.000 1.302 101 D N 2.987 123.417 120.400 0.049 0.000 2.479 101 D HA 0.246 4.886 4.640 -0.000 0.000 0.257 101 D C -1.737 174.583 176.300 0.033 0.000 1.230 101 D CA -0.886 53.152 54.000 0.062 0.000 0.912 101 D CB 1.123 41.991 40.800 0.113 0.000 1.130 101 D HN 0.315 nan 8.370 nan 0.000 0.515 102 P HA -0.120 nan 4.420 nan 0.000 0.216 102 P C 1.163 178.421 177.300 -0.070 0.000 1.150 102 P CA 0.751 63.839 63.100 -0.019 0.000 0.837 102 P CB 0.362 32.051 31.700 -0.017 0.000 0.786 103 E N -0.026 120.097 120.200 -0.129 0.000 2.077 103 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 103 E C 1.877 178.318 176.600 -0.265 0.000 0.989 103 E CA 1.138 57.334 56.400 -0.341 0.000 0.800 103 E CB -0.372 28.844 29.700 -0.806 0.000 0.746 103 E HN 0.283 nan 8.360 nan 0.000 0.452 104 K N 0.669 121.019 120.400 -0.085 0.000 2.002 104 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 104 K C 2.463 179.078 176.600 0.025 0.000 1.048 104 K CA 0.668 56.978 56.287 0.039 0.000 0.930 104 K CB -0.618 31.951 32.500 0.116 0.000 0.714 104 K HN 0.180 nan 8.250 nan 0.000 0.438 105 L N 0.997 122.229 121.223 0.014 0.000 2.079 105 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 105 L C 2.686 179.567 176.870 0.019 0.000 1.081 105 L CA 1.317 56.170 54.840 0.022 0.000 0.752 105 L CB -0.439 41.629 42.059 0.015 0.000 0.896 105 L HN 0.205 nan 8.230 nan 0.000 0.433 106 K N 0.739 121.128 120.400 -0.018 0.000 2.097 106 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 106 K C 2.065 178.678 176.600 0.023 0.000 1.050 106 K CA 1.173 57.445 56.287 -0.024 0.000 0.938 106 K CB -0.010 32.434 32.500 -0.094 0.000 0.718 106 K HN 0.213 nan 8.250 nan 0.000 0.442 107 I N 0.829 121.407 120.570 0.013 0.000 2.252 107 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 107 I C 2.044 178.310 176.117 0.249 0.000 1.102 107 I CA 0.971 62.346 61.300 0.124 0.000 1.385 107 I CB -0.177 37.876 38.000 0.088 0.000 1.064 107 I HN 0.165 nan 8.210 nan 0.000 0.414 108 L N 0.402 121.714 121.223 0.148 0.000 2.056 108 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 108 L C 2.662 179.603 176.870 0.118 0.000 1.078 108 L CA 1.399 56.314 54.840 0.125 0.000 0.749 108 L CB -0.590 41.518 42.059 0.082 0.000 0.901 108 L HN 0.302 nan 8.230 nan 0.000 0.433 109 E N -0.309 119.959 120.200 0.114 0.000 2.085 109 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 109 E C 2.096 178.784 176.600 0.146 0.000 0.994 109 E CA 1.619 58.078 56.400 0.099 0.000 0.801 109 E CB -0.207 29.541 29.700 0.080 0.000 0.743 109 E HN 0.487 nan 8.360 nan 0.000 0.453 110 W N 1.343 122.628 121.300 -0.025 0.000 2.354 110 W HA -0.164 4.496 4.660 -0.000 0.000 0.315 110 W C 1.946 178.455 176.519 -0.017 0.000 1.206 110 W CA 1.729 59.056 57.345 -0.030 0.000 1.290 110 W CB -0.497 28.936 29.460 -0.045 0.000 1.152 110 W HN 0.038 nan 8.180 nan 0.000 0.489 111 I N 0.295 120.885 120.570 0.033 0.000 2.163 111 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 111 I C 2.495 178.527 176.117 -0.143 0.000 1.085 111 I CA 2.129 63.332 61.300 -0.162 0.000 1.347 111 I CB -0.674 37.328 38.000 0.002 0.000 1.044 111 I HN 0.068 nan 8.210 nan 0.000 0.408 112 E N 0.570 120.742 120.200 -0.048 0.000 2.110 112 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 112 E C 2.211 178.776 176.600 -0.059 0.000 0.988 112 E CA 1.215 57.591 56.400 -0.040 0.000 0.804 112 E CB -0.174 29.524 29.700 -0.003 0.000 0.745 112 E HN 0.532 nan 8.360 nan 0.000 0.458 113 G N 0.282 109.047 108.800 -0.058 0.000 2.448 113 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 113 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 113 G C 1.368 176.206 174.900 -0.104 0.000 1.135 113 G CA 0.230 45.297 45.100 -0.056 0.000 0.784 113 G HN 0.024 nan 8.290 nan 0.000 0.543 114 K N 0.881 121.158 120.400 -0.205 0.000 2.404 114 K HA 0.102 4.421 4.320 -0.000 0.000 0.194 114 K C 0.452 176.943 176.600 -0.181 0.000 1.023 114 K CA -0.048 56.100 56.287 -0.231 0.000 1.094 114 K CB 0.154 32.397 32.500 -0.427 0.000 0.841 114 K HN 0.531 nan 8.250 nan 0.000 0.523 115 E N 1.659 121.768 120.200 -0.152 0.000 2.183 115 E HA -0.251 4.098 4.350 -0.000 0.000 0.196 115 E C -0.757 175.776 176.600 -0.112 0.000 1.364 115 E CA 0.265 56.599 56.400 -0.110 0.000 0.700 115 E CB -1.589 28.067 29.700 -0.073 0.000 1.106 115 E HN 0.309 nan 8.360 nan 0.000 0.347 116 R N -1.838 118.575 120.500 -0.146 0.000 3.758 116 R HA -0.251 4.089 4.340 -0.000 0.000 0.299 116 R C -0.115 176.116 176.300 -0.114 0.000 1.182 116 R CA 1.143 57.167 56.100 -0.126 0.000 0.809 116 R CB -2.077 28.173 30.300 -0.083 0.000 1.249 116 R HN 0.564 nan 8.270 nan 0.000 0.497 117 N N 0.734 119.354 118.700 -0.135 0.000 2.437 117 N HA 0.152 4.892 4.740 -0.000 0.000 0.243 117 N C 1.282 176.715 175.510 -0.128 0.000 1.041 117 N CA -0.335 52.653 53.050 -0.105 0.000 0.940 117 N CB 0.590 39.027 38.487 -0.084 0.000 1.133 117 N HN 0.151 nan 8.380 nan 0.000 0.506 118 I N 4.271 124.762 120.570 -0.132 0.000 2.194 118 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 118 I C 2.016 178.074 176.117 -0.099 0.000 1.093 118 I CA 1.630 62.846 61.300 -0.139 0.000 1.355 118 I CB -0.047 37.815 38.000 -0.230 0.000 1.046 118 I HN 0.616 nan 8.210 nan 0.000 0.413 119 R N 0.082 120.511 120.500 -0.118 0.000 2.092 119 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 119 R C 2.290 178.600 176.300 0.018 0.000 1.119 119 R CA 1.266 57.340 56.100 -0.043 0.000 0.970 119 R CB -0.605 29.666 30.300 -0.047 0.000 0.864 119 R HN 0.474 nan 8.270 nan 0.000 0.440 120 A N 1.392 124.203 122.820 -0.015 0.000 1.898 120 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 120 A C 2.090 179.686 177.584 0.021 0.000 1.181 120 A CA 0.973 53.009 52.037 -0.001 0.000 0.620 120 A CB -0.309 18.657 19.000 -0.056 0.000 0.819 120 A HN 0.057 nan 8.150 nan 0.000 0.442 121 L N -0.342 120.838 121.223 -0.072 0.000 1.994 121 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 121 L C 2.639 179.716 176.870 0.344 0.000 1.071 121 L CA 1.600 56.405 54.840 -0.057 0.000 0.745 121 L CB -1.639 40.232 42.059 -0.313 0.000 0.892 121 L HN 0.389 nan 8.230 nan 0.000 0.431 122 L N -0.073 121.290 121.223 0.233 0.000 2.012 122 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 122 L C 2.655 179.753 176.870 0.381 0.000 1.073 122 L CA 1.718 56.741 54.840 0.304 0.000 0.748 122 L CB -0.660 41.558 42.059 0.264 0.000 0.891 122 L HN 0.406 nan 8.230 nan 0.000 0.431 123 S N -1.802 114.075 115.700 0.294 0.000 2.507 123 S HA -0.057 4.412 4.470 -0.000 0.000 0.235 123 S C 0.949 175.785 174.600 0.394 0.000 0.988 123 S CA 0.589 58.971 58.200 0.303 0.000 0.944 123 S CB -0.860 62.459 63.200 0.198 0.000 0.762 123 S HN 0.590 nan 8.310 nan 0.000 0.526 127 T N 1.929 116.073 114.554 -0.683 0.000 3.067 127 T HA 0.087 4.437 4.350 -0.000 0.000 0.261 127 T C 1.719 176.140 174.700 -0.466 0.000 1.110 127 T CA 1.440 63.227 62.100 -0.521 0.000 1.113 127 T CB 0.203 68.778 68.868 -0.487 0.000 0.917 127 T HN 0.413 nan 8.240 nan 0.000 0.499 128 V N -1.855 117.679 119.914 -0.633 0.000 3.432 128 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 128 V C 0.538 176.331 176.094 -0.500 0.000 1.464 128 V CA -0.438 61.497 62.300 -0.608 0.000 1.046 128 V CB -0.592 30.672 31.823 -0.932 0.000 0.887 128 V HN 0.210 nan 8.190 nan 0.000 0.441 129 L N 1.673 122.575 121.223 -0.536 0.000 2.473 129 L HA 0.262 4.602 4.340 -0.000 0.000 0.268 129 L C 0.639 177.239 176.870 -0.449 0.000 1.215 129 L CA -0.373 54.080 54.840 -0.643 0.000 0.823 129 L CB 0.362 41.923 42.059 -0.829 0.000 1.099 129 L HN 0.663 nan 8.230 nan 0.000 0.483 130 W N 1.043 122.239 121.300 -0.173 0.000 2.184 130 W HA 0.578 5.238 4.660 -0.000 0.000 0.338 130 W C 0.038 176.515 176.519 -0.070 0.000 1.257 130 W CA -1.086 56.205 57.345 -0.090 0.000 1.243 130 W CB 0.009 29.506 29.460 0.062 0.000 1.122 130 W HN 0.546 nan 8.180 nan 0.000 0.585 131 A N 2.509 125.425 122.820 0.160 0.000 2.511 131 A HA 0.474 4.794 4.320 -0.000 0.000 0.242 131 A C 1.431 179.124 177.584 0.181 0.000 1.069 131 A CA 0.949 53.043 52.037 0.096 0.000 0.763 131 A CB -0.659 18.406 19.000 0.110 0.000 1.001 131 A HN 2.159 nan 8.150 nan 0.000 0.498 132 G N 0.550 109.397 108.800 0.079 0.000 2.238 132 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 132 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 132 G C 0.276 175.213 174.900 0.062 0.000 0.996 132 G CA 0.235 45.409 45.100 0.123 0.000 0.632 132 G HN 0.923 nan 8.290 nan 0.000 0.503 133 E N 1.722 121.844 120.200 -0.129 0.000 2.324 133 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 133 E C 1.264 177.788 176.600 -0.127 0.000 1.028 133 E CA 0.963 57.208 56.400 -0.258 0.000 0.890 133 E CB 0.773 29.960 29.700 -0.855 0.000 1.004 133 E HN 0.577 nan 8.360 nan 0.000 0.431 134 T N 0.854 115.383 114.554 -0.042 0.000 3.087 134 T HA 0.242 4.592 4.350 -0.000 0.000 0.283 134 T C 0.992 175.693 174.700 0.002 0.000 0.956 134 T CA -0.381 61.710 62.100 -0.016 0.000 0.894 134 T CB 0.188 69.057 68.868 0.001 0.000 1.160 134 T HN 0.292 nan 8.240 nan 0.000 0.532 135 K N 0.329 120.745 120.400 0.027 0.000 2.426 135 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 135 K C 0.051 176.698 176.600 0.080 0.000 1.028 135 K CA -0.136 56.178 56.287 0.046 0.000 1.047 135 K CB 0.348 32.889 32.500 0.069 0.000 0.821 135 K HN 0.489 nan 8.250 nan 0.000 0.513 136 W N 2.321 123.558 121.300 -0.105 0.000 2.391 136 W HA 0.291 4.951 4.660 -0.000 0.000 0.311 136 W C -1.129 175.337 176.519 -0.088 0.000 1.087 136 W CA -0.648 56.638 57.345 -0.099 0.000 1.209 136 W CB 0.985 30.361 29.460 -0.141 0.000 1.273 136 W HN -0.325 nan 8.180 nan 0.000 0.482 137 K N 6.882 126.725 120.400 -0.929 0.000 2.265 137 K HA 0.375 4.695 4.320 -0.000 0.000 0.267 137 K C -2.298 173.773 176.600 -0.881 0.000 0.994 137 K CA -1.932 53.937 56.287 -0.697 0.000 0.860 137 K CB 1.031 33.247 32.500 -0.474 0.000 1.099 137 K HN 0.140 nan 8.250 nan 0.000 0.448 138 P HA -0.094 nan 4.420 nan 0.000 0.263 138 P C -0.876 176.260 177.300 -0.273 0.000 1.168 138 P CA 0.030 62.918 63.100 -0.353 0.000 0.759 138 P CB 0.466 31.819 31.700 -0.578 0.000 0.782 139 V N 2.850 122.723 119.914 -0.067 0.000 2.735 139 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 139 V C 0.732 176.857 176.094 0.053 0.000 1.061 139 V CA -0.406 61.876 62.300 -0.030 0.000 0.913 139 V CB 2.071 33.907 31.823 0.022 0.000 1.005 139 V HN 0.736 nan 8.190 nan 0.000 0.428 143 D N 0.366 120.790 120.400 0.040 0.000 2.395 143 D HA 0.343 4.982 4.640 -0.000 0.000 0.226 143 D C 0.239 176.556 176.300 0.028 0.000 1.146 143 D CA 0.397 54.412 54.000 0.024 0.000 0.830 143 D CB 0.592 41.393 40.800 0.003 0.000 0.958 143 D HN 0.440 nan 8.370 nan 0.000 0.501 144 L N 0.830 122.070 121.223 0.030 0.000 3.393 144 L HA 0.131 4.471 4.340 -0.000 0.000 0.319 144 L C 1.339 178.201 176.870 -0.015 0.000 1.309 144 L CA -0.030 54.822 54.840 0.020 0.000 0.962 144 L CB 1.450 43.530 42.059 0.034 0.000 1.391 144 L HN -0.150 nan 8.230 nan 0.000 0.607 145 V N -0.674 119.208 119.914 -0.054 0.000 2.500 145 V HA 0.037 4.157 4.120 -0.000 0.000 0.243 145 V C 1.442 177.465 176.094 -0.119 0.000 1.039 145 V CA 1.605 63.801 62.300 -0.173 0.000 1.053 145 V CB 0.584 32.159 31.823 -0.414 0.000 0.695 145 V HN 0.603 nan 8.190 nan 0.000 0.463 146 T N -1.891 112.630 114.554 -0.054 0.000 2.909 146 T HA 0.361 4.710 4.350 -0.000 0.000 0.289 146 T C -1.484 173.275 174.700 0.099 0.000 1.005 146 T CA -1.353 60.750 62.100 0.006 0.000 1.084 146 T CB 1.007 69.881 68.868 0.010 0.000 0.975 146 T HN 0.156 nan 8.240 nan 0.000 0.509 147 P HA -0.090 nan 4.420 nan 0.000 0.217 147 P C 1.112 178.574 177.300 0.271 0.000 1.148 147 P CA 1.028 64.302 63.100 0.291 0.000 0.828 147 P CB 0.093 31.909 31.700 0.194 0.000 0.783 148 E N -0.623 119.678 120.200 0.169 0.000 2.072 148 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 148 E C 2.154 178.834 176.600 0.134 0.000 0.985 148 E CA 1.128 57.615 56.400 0.146 0.000 0.801 148 E CB -0.659 29.096 29.700 0.092 0.000 0.750 148 E HN 0.395 nan 8.360 nan 0.000 0.452 149 Q N 0.077 119.940 119.800 0.105 0.000 2.079 149 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 149 Q C 2.323 178.388 176.000 0.108 0.000 0.974 149 Q CA 1.433 57.286 55.803 0.082 0.000 0.840 149 Q CB -0.113 28.655 28.738 0.049 0.000 0.898 149 Q HN 0.162 nan 8.270 nan 0.000 0.430 150 V N 1.622 121.612 119.914 0.126 0.000 2.255 150 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 150 V C 2.330 178.566 176.094 0.236 0.000 1.051 150 V CA 2.064 64.437 62.300 0.122 0.000 1.018 150 V CB -0.619 31.175 31.823 -0.047 0.000 0.641 150 V HN 0.342 nan 8.190 nan 0.000 0.445 151 K N 0.196 120.795 120.400 0.331 0.000 2.074 151 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 151 K C 2.296 178.954 176.600 0.097 0.000 1.048 151 K CA 2.126 58.537 56.287 0.205 0.000 0.926 151 K CB -0.157 32.529 32.500 0.310 0.000 0.713 151 K HN 0.398 nan 8.250 nan 0.000 0.444 152 K N 0.080 120.546 120.400 0.109 0.000 2.025 152 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 152 K C 1.882 178.527 176.600 0.076 0.000 1.049 152 K CA 1.256 57.582 56.287 0.066 0.000 0.933 152 K CB 0.125 32.659 32.500 0.057 0.000 0.714 152 K HN -0.005 nan 8.250 nan 0.000 0.438 153 V N 0.788 120.775 119.914 0.120 0.000 2.427 153 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 153 V C 2.076 178.326 176.094 0.260 0.000 1.051 153 V CA 1.625 64.035 62.300 0.184 0.000 1.048 153 V CB -0.679 31.261 31.823 0.194 0.000 0.666 153 V HN 0.386 nan 8.190 nan 0.000 0.456 154 Y N 1.747 122.078 120.300 0.052 0.000 2.165 154 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 154 Y C 2.577 178.454 175.900 -0.037 0.000 1.155 154 Y CA 1.832 59.917 58.100 -0.026 0.000 1.164 154 Y CB -0.348 37.979 38.460 -0.221 0.000 0.978 154 Y HN 0.074 nan 8.280 nan 0.000 0.513 155 R N 0.723 121.068 120.500 -0.258 0.000 2.073 155 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 155 R C 2.360 178.593 176.300 -0.112 0.000 1.134 155 R CA 1.934 57.851 56.100 -0.304 0.000 0.952 155 R CB -0.376 29.833 30.300 -0.152 0.000 0.850 155 R HN 0.320 nan 8.270 nan 0.000 0.433 156 K N -0.485 119.939 120.400 0.039 0.000 2.103 156 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 156 K C 2.015 178.786 176.600 0.285 0.000 1.048 156 K CA 1.490 57.875 56.287 0.165 0.000 0.930 156 K CB -0.178 32.440 32.500 0.196 0.000 0.716 156 K HN 0.212 nan 8.250 nan 0.000 0.444 157 A N 0.863 123.849 122.820 0.276 0.000 1.898 157 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 157 A C 2.339 179.933 177.584 0.017 0.000 1.181 157 A CA 1.276 53.334 52.037 0.035 0.000 0.620 157 A CB -0.570 18.363 19.000 -0.112 0.000 0.819 157 A HN 0.070 nan 8.150 nan 0.000 0.442 158 V N 0.357 120.253 119.914 -0.030 0.000 2.343 158 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 158 V C 2.397 178.571 176.094 0.133 0.000 1.051 158 V CA 1.811 64.159 62.300 0.080 0.000 1.036 158 V CB -0.757 31.028 31.823 -0.063 0.000 0.654 158 V HN 0.577 nan 8.190 nan 0.000 0.451 159 L N -0.472 120.794 121.223 0.071 0.000 2.549 159 L HA -0.088 4.252 4.340 -0.000 0.000 0.229 159 L C 2.033 178.973 176.870 0.115 0.000 1.158 159 L CA 0.604 55.488 54.840 0.073 0.000 0.842 159 L CB -0.349 41.737 42.059 0.046 0.000 0.952 159 L HN 0.258 nan 8.230 nan 0.000 0.452 160 V N -1.138 118.857 119.914 0.135 0.000 2.795 160 V HA -0.055 4.065 4.120 -0.000 0.000 0.243 160 V C 1.759 177.988 176.094 0.224 0.000 1.069 160 V CA 1.030 63.422 62.300 0.152 0.000 1.089 160 V CB 0.985 32.864 31.823 0.093 0.000 0.756 160 V HN 0.382 nan 8.190 nan 0.000 0.471 161 V N -2.527 117.506 119.914 0.198 0.000 3.319 161 V HA 0.377 4.497 4.120 -0.000 0.000 0.317 161 V C 0.727 176.835 176.094 0.023 0.000 1.411 161 V CA -0.351 62.093 62.300 0.240 0.000 1.112 161 V CB -1.055 30.926 31.823 0.263 0.000 1.031 161 V HN 0.542 nan 8.190 nan 0.000 0.448 162 H N 2.342 121.339 119.070 -0.121 0.000 2.964 162 H HA 0.231 4.787 4.556 -0.000 0.000 0.328 162 H C -1.499 173.603 175.328 -0.376 0.000 1.030 162 H CA -0.428 55.348 56.048 -0.455 0.000 1.445 162 H CB 1.464 31.074 29.762 -0.253 0.000 1.449 162 H HN 0.133 nan 8.280 nan 0.000 0.581 163 P HA -0.188 nan 4.420 nan 0.000 0.215 163 P C 0.936 178.162 177.300 -0.125 0.000 1.157 163 P CA 1.531 64.405 63.100 -0.377 0.000 0.874 163 P CB 0.289 31.714 31.700 -0.458 0.000 0.790 164 D N -0.346 120.089 120.400 0.059 0.000 2.172 164 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 164 D C 1.452 177.770 176.300 0.030 0.000 0.999 164 D CA 1.327 55.378 54.000 0.084 0.000 0.856 164 D CB -0.546 40.341 40.800 0.144 0.000 0.934 164 D HN 0.297 nan 8.370 nan 0.000 0.453 165 K N -0.401 120.035 120.400 0.060 0.000 2.487 165 K HA 0.260 4.580 4.320 -0.000 0.000 0.192 165 K C 1.196 177.819 176.600 0.039 0.000 1.027 165 K CA 0.444 56.758 56.287 0.045 0.000 1.054 165 K CB 0.606 33.153 32.500 0.077 0.000 0.824 165 K HN 0.041 nan 8.250 nan 0.000 0.510 166 A N 1.298 124.102 122.820 -0.027 0.000 2.469 166 A HA 0.034 4.354 4.320 -0.000 0.000 0.245 166 A C 0.658 178.087 177.584 -0.258 0.000 1.221 166 A CA -0.336 51.617 52.037 -0.139 0.000 0.946 166 A CB -0.020 18.913 19.000 -0.111 0.000 1.049 166 A HN 0.268 nan 8.150 nan 0.000 0.529 167 T N -1.744 112.712 114.554 -0.165 0.000 2.849 167 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 167 T C 1.338 175.923 174.700 -0.192 0.000 1.010 167 T CA 0.660 62.663 62.100 -0.161 0.000 1.161 167 T CB 0.525 69.332 68.868 -0.102 0.000 0.989 167 T HN 1.780 nan 8.240 nan 0.000 0.523 168 G N 2.104 110.779 108.800 -0.208 0.000 2.184 168 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 168 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 168 G C 0.136 174.865 174.900 -0.285 0.000 0.975 168 G CA 0.152 45.129 45.100 -0.205 0.000 0.642 168 G HN 0.891 nan 8.290 nan 0.000 0.536 169 Q N -0.315 119.221 119.800 -0.440 0.000 2.260 169 Q HA 0.391 4.731 4.340 -0.000 0.000 0.238 169 Q C -1.369 174.228 176.000 -0.670 0.000 0.948 169 Q CA -1.660 53.735 55.803 -0.680 0.000 0.895 169 Q CB 1.040 29.000 28.738 -1.298 0.000 1.218 169 Q HN 0.140 nan 8.270 nan 0.000 0.470 170 P HA -0.094 nan 4.420 nan 0.000 0.221 170 P C 0.433 177.440 177.300 -0.489 0.000 1.150 170 P CA 1.197 64.062 63.100 -0.390 0.000 0.800 170 P CB 0.034 31.625 31.700 -0.182 0.000 0.787 171 Y N -2.098 117.899 120.300 -0.505 0.000 2.468 171 Y HA 0.380 4.930 4.550 -0.000 0.000 0.268 171 Y C 1.783 177.266 175.900 -0.694 0.000 1.177 171 Y CA -0.894 56.794 58.100 -0.688 0.000 1.265 171 Y CB -1.279 36.533 38.460 -1.080 0.000 1.103 171 Y HN -0.063 nan 8.280 nan 0.000 0.522 172 E N 1.487 121.278 120.200 -0.681 0.000 2.065 172 E HA -0.341 4.009 4.350 -0.000 0.000 0.201 172 E C 1.685 178.114 176.600 -0.286 0.000 1.016 172 E CA 2.625 58.756 56.400 -0.447 0.000 0.818 172 E CB -0.041 29.420 29.700 -0.399 0.000 0.749 172 E HN 0.760 nan 8.360 nan 0.000 0.453 173 Q N -0.969 118.623 119.800 -0.348 0.000 2.170 173 Q HA -0.170 4.169 4.340 -0.000 0.000 0.203 173 Q C 2.030 178.016 176.000 -0.024 0.000 0.976 173 Q CA 1.650 57.329 55.803 -0.206 0.000 0.858 173 Q CB -0.176 28.411 28.738 -0.251 0.000 0.907 173 Q HN 0.557 nan 8.270 nan 0.000 0.433 174 Y N 0.073 120.381 120.300 0.014 0.000 2.200 174 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 174 Y C 2.582 178.570 175.900 0.145 0.000 1.137 174 Y CA 0.142 58.302 58.100 0.101 0.000 1.163 174 Y CB -0.162 38.405 38.460 0.179 0.000 0.988 174 Y HN 0.165 nan 8.280 nan 0.000 0.518 175 A N 0.587 123.531 122.820 0.207 0.000 1.933 175 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 175 A C 1.448 179.133 177.584 0.170 0.000 1.175 175 A CA 0.776 52.936 52.037 0.205 0.000 0.628 175 A CB -0.560 18.459 19.000 0.033 0.000 0.814 175 A HN 0.335 nan 8.150 nan 0.000 0.444 182 L N 1.285 122.557 121.223 0.080 0.000 2.012 182 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 182 L C 1.824 178.747 176.870 0.088 0.000 1.073 182 L CA 2.114 57.029 54.840 0.125 0.000 0.748 182 L CB -0.628 41.591 42.059 0.268 0.000 0.891 182 L HN 0.235 nan 8.230 nan 0.000 0.431 183 N N -0.368 118.330 118.700 -0.002 0.000 2.104 183 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 183 N C 1.480 177.009 175.510 0.031 0.000 1.024 183 N CA 1.383 54.429 53.050 -0.006 0.000 0.853 183 N CB -0.132 38.221 38.487 -0.223 0.000 1.008 183 N HN 0.323 nan 8.380 nan 0.000 0.424 184 D N 0.825 121.219 120.400 -0.009 0.000 2.084 184 D HA -0.081 4.558 4.640 -0.000 0.000 0.194 184 D C 1.926 178.218 176.300 -0.015 0.000 0.990 184 D CA 1.451 55.445 54.000 -0.010 0.000 0.826 184 D CB -0.280 40.506 40.800 -0.023 0.000 0.971 184 D HN 0.237 nan 8.370 nan 0.000 0.453 185 A N 0.665 123.467 122.820 -0.030 0.000 1.917 185 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 185 A C 2.352 179.920 177.584 -0.026 0.000 1.182 185 A CA 1.742 53.749 52.037 -0.050 0.000 0.633 185 A CB -1.597 17.354 19.000 -0.081 0.000 0.819 185 A HN 0.701 nan 8.150 nan 0.000 0.448 186 W N 1.668 122.815 121.300 -0.255 0.000 2.388 186 W HA -0.200 4.460 4.660 -0.000 0.000 0.294 186 W C 2.418 178.875 176.519 -0.104 0.000 1.212 186 W CA 2.291 59.443 57.345 -0.322 0.000 1.271 186 W CB -0.373 28.589 29.460 -0.831 0.000 1.126 186 W HN 0.539 nan 8.180 nan 0.000 0.535 187 S N 0.538 116.212 115.700 -0.044 0.000 2.368 187 S HA -0.299 4.171 4.470 -0.000 0.000 0.225 187 S C 1.669 176.165 174.600 -0.174 0.000 1.030 187 S CA 1.671 59.805 58.200 -0.111 0.000 0.999 187 S CB -0.725 62.473 63.200 -0.002 0.000 0.844 187 S HN 0.293 nan 8.310 nan 0.000 0.459 188 E N 1.001 121.135 120.200 -0.110 0.000 2.118 188 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 188 E C 1.616 178.148 176.600 -0.114 0.000 0.992 188 E CA 1.277 57.621 56.400 -0.093 0.000 0.804 188 E CB -0.792 28.875 29.700 -0.056 0.000 0.741 188 E HN 0.569 nan 8.360 nan 0.000 0.458 189 F N 1.473 121.208 119.950 -0.360 0.000 2.102 189 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 189 F C 1.890 177.398 175.800 -0.486 0.000 1.105 189 F CA 1.978 59.717 58.000 -0.435 0.000 1.239 189 F CB -0.334 38.311 39.000 -0.591 0.000 0.991 189 F HN 0.093 nan 8.300 nan 0.000 0.474 190 E N -0.205 119.613 120.200 -0.637 0.000 2.077 190 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 190 E C 1.764 178.138 176.600 -0.378 0.000 0.989 190 E CA 1.275 57.330 56.400 -0.575 0.000 0.800 190 E CB -0.316 29.123 29.700 -0.435 0.000 0.746 190 E HN 0.388 nan 8.360 nan 0.000 0.452 191 N N 0.988 119.523 118.700 -0.274 0.000 2.364 191 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 191 N C 1.253 176.646 175.510 -0.195 0.000 1.022 191 N CA 0.918 53.855 53.050 -0.188 0.000 0.883 191 N CB -0.042 38.366 38.487 -0.132 0.000 0.965 191 N HN 0.325 nan 8.380 nan 0.000 0.438 192 Q N -0.909 118.738 119.800 -0.254 0.000 2.403 192 Q HA 0.226 4.566 4.340 -0.000 0.000 0.203 192 Q C 0.731 176.559 176.000 -0.287 0.000 0.932 192 Q CA 0.391 56.058 55.803 -0.227 0.000 0.945 192 Q CB 0.507 29.129 28.738 -0.195 0.000 1.045 192 Q HN 0.383 nan 8.270 nan 0.000 0.511 193 G N 1.206 109.788 108.800 -0.363 0.000 2.157 193 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 193 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 193 G C -0.046 174.560 174.900 -0.490 0.000 0.979 193 G CA -0.013 44.883 45.100 -0.341 0.000 0.650 193 G HN 0.386 nan 8.290 nan 0.000 0.529 194 Q N -0.838 118.421 119.800 -0.903 0.000 2.454 194 Q HA -0.165 4.175 4.340 -0.000 0.000 0.341 194 Q C 0.163 175.808 176.000 -0.592 0.000 1.437 194 Q CA 1.138 56.106 55.803 -1.391 0.000 0.935 194 Q CB -0.624 27.559 28.738 -0.925 0.000 1.164 194 Q HN 0.573 nan 8.270 nan 0.000 0.373 195 K N 0.714 120.885 120.400 -0.382 0.000 2.185 195 K HA 0.430 4.750 4.320 -0.000 0.000 0.271 195 K C -2.145 174.472 176.600 0.029 0.000 1.013 195 K CA -1.999 54.218 56.287 -0.116 0.000 0.943 195 K CB 0.258 32.710 32.500 -0.080 0.000 0.998 195 K HN 0.030 nan 8.250 nan 0.000 0.468 196 P HA 0.025 nan 4.420 nan 0.000 0.272 196 P C 0.925 178.209 177.300 -0.027 0.000 1.223 196 P CA -0.465 62.628 63.100 -0.012 0.000 0.784 196 P CB 0.502 32.166 31.700 -0.060 0.000 0.923 197 L N 2.853 124.013 121.223 -0.104 0.000 2.012 197 L HA -0.062 4.277 4.340 -0.000 0.000 0.210 197 L C 0.489 177.371 176.870 0.020 0.000 1.073 197 L CA 2.029 56.831 54.840 -0.064 0.000 0.748 197 L CB -0.884 41.099 42.059 -0.127 0.000 0.891 197 L HN 0.534 nan 8.230 nan 0.000 0.431 198 Y N 0.000 120.323 120.300 0.039 0.000 2.660 198 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 198 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 198 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 198 Y HN 0.000 nan 8.280 nan 0.000 0.758