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 1ebz_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.312 177.300 0.021 0.000 1.155 101 P CA 0.000 63.120 63.100 0.034 0.000 0.800 101 P CB 0.000 31.723 31.700 0.038 0.000 0.726 102 Q N 0.673 120.488 119.800 0.026 0.000 2.316 102 Q HA 0.703 5.051 4.340 0.014 0.000 0.264 102 Q C -1.199 174.820 176.000 0.032 0.000 0.987 102 Q CA -0.713 55.106 55.803 0.027 0.000 0.852 102 Q CB 1.234 29.993 28.738 0.035 0.000 1.287 102 Q HN 0.405 nan 8.270 nan 0.000 0.448 103 I N 3.701 124.286 120.570 0.025 0.000 2.418 103 I HA 0.290 4.469 4.170 0.014 0.000 0.287 103 I C 0.291 176.424 176.117 0.026 0.000 1.008 103 I CA -0.790 60.527 61.300 0.028 0.000 1.104 103 I CB 1.959 39.965 38.000 0.010 0.000 1.264 103 I HN 0.711 nan 8.210 nan 0.000 0.438 104 T N 3.438 118.027 114.554 0.059 0.000 2.816 104 T HA 0.495 4.854 4.350 0.014 0.000 0.282 104 T C 0.440 175.115 174.700 -0.041 0.000 0.993 104 T CA -0.611 61.517 62.100 0.046 0.000 0.994 104 T CB 1.346 70.364 68.868 0.250 0.000 1.025 104 T HN 0.479 nan 8.240 nan 0.000 0.529 105 L N -0.272 120.804 121.223 -0.245 0.000 2.965 105 L HA 0.330 4.679 4.340 0.014 0.000 0.254 105 L C 0.939 177.629 176.870 -0.300 0.000 1.220 105 L CA -0.557 54.130 54.840 -0.256 0.000 1.023 105 L CB -0.257 41.633 42.059 -0.282 0.000 1.355 105 L HN 0.755 nan 8.230 nan 0.000 0.545 106 W N 0.698 121.992 121.300 -0.009 0.000 2.465 106 W HA -0.016 4.653 4.660 0.014 0.000 0.268 106 W C 1.043 177.556 176.519 -0.010 0.000 1.242 106 W CA 0.243 57.582 57.345 -0.010 0.000 1.248 106 W CB 0.004 29.460 29.460 -0.007 0.000 1.118 106 W HN 0.229 nan 8.180 nan 0.000 0.587 107 Q N -0.656 119.233 119.800 0.150 0.000 2.496 107 Q HA 0.430 4.779 4.340 0.014 0.000 0.286 107 Q C -0.284 175.734 176.000 0.029 0.000 1.103 107 Q CA -1.273 54.581 55.803 0.086 0.000 0.813 107 Q CB 1.549 30.340 28.738 0.088 0.000 1.444 107 Q HN -0.166 nan 8.270 nan 0.000 0.443 108 R N 2.040 122.550 120.500 0.016 0.000 2.570 108 R HA 0.098 4.446 4.340 0.014 0.000 0.277 108 R C -1.945 174.355 176.300 -0.000 0.000 1.039 108 R CA -1.056 55.042 56.100 -0.003 0.000 1.065 108 R CB -0.008 30.290 30.300 -0.003 0.000 0.964 108 R HN 0.329 nan 8.270 nan 0.000 0.428 109 P HA 0.063 nan 4.420 nan 0.000 0.237 109 P C -0.720 176.576 177.300 -0.006 0.000 1.788 109 P CA 0.224 63.319 63.100 -0.008 0.000 1.061 109 P CB 0.089 31.776 31.700 -0.021 0.000 1.967 110 L N 2.878 124.102 121.223 0.001 0.000 2.312 110 L HA 0.491 4.839 4.340 0.014 0.000 0.281 110 L C 0.899 177.771 176.870 0.003 0.000 1.070 110 L CA -0.807 54.033 54.840 0.000 0.000 0.805 110 L CB 1.563 43.624 42.059 0.002 0.000 1.174 110 L HN 0.106 nan 8.230 nan 0.000 0.434 111 V N -0.731 119.184 119.914 0.002 0.000 3.141 111 V HA 0.613 4.742 4.120 0.014 0.000 0.312 111 V C -0.163 175.935 176.094 0.006 0.000 1.157 111 V CA -0.666 61.637 62.300 0.006 0.000 1.041 111 V CB 1.924 33.749 31.823 0.004 0.000 1.071 111 V HN 0.636 nan 8.190 nan 0.000 0.441 112 T N 3.729 118.290 114.554 0.011 0.000 2.845 112 T HA 0.716 5.075 4.350 0.014 0.000 0.288 112 T C -0.057 174.650 174.700 0.012 0.000 0.980 112 T CA 0.031 62.137 62.100 0.010 0.000 1.071 112 T CB 0.635 69.509 68.868 0.011 0.000 0.941 112 T HN 0.933 nan 8.240 nan 0.000 0.487 113 I N -0.294 120.281 120.570 0.007 0.000 2.846 113 I HA 0.757 4.935 4.170 0.014 0.000 0.307 113 I C -0.673 175.446 176.117 0.004 0.000 1.053 113 I CA -1.250 60.055 61.300 0.008 0.000 1.050 113 I CB 2.222 40.224 38.000 0.003 0.000 1.239 113 I HN 0.357 nan 8.210 nan 0.000 0.439 114 K N 5.172 125.576 120.400 0.005 0.000 2.376 114 K HA 0.713 5.042 4.320 0.014 0.000 0.257 114 K C -1.843 174.754 176.600 -0.005 0.000 0.939 114 K CA -0.688 55.599 56.287 -0.000 0.000 0.809 114 K CB 2.172 34.673 32.500 0.003 0.000 1.121 114 K HN 0.841 nan 8.250 nan 0.000 0.425 115 I N 2.438 122.999 120.570 -0.014 0.000 2.644 115 I HA 0.336 4.514 4.170 0.014 0.000 0.291 115 I C 0.186 176.285 176.117 -0.031 0.000 1.180 115 I CA 0.065 61.351 61.300 -0.023 0.000 1.040 115 I CB 1.868 39.850 38.000 -0.030 0.000 1.255 115 I HN 0.871 nan 8.210 nan 0.000 0.422 116 G N 4.616 113.396 108.800 -0.032 0.000 2.249 116 G HA2 -0.113 3.855 3.960 0.014 0.000 0.273 116 G HA3 -0.113 3.855 3.960 0.014 0.000 0.273 116 G C 1.049 175.935 174.900 -0.025 0.000 1.036 116 G CA 0.551 45.630 45.100 -0.035 0.000 0.824 116 G HN 2.137 nan 8.290 nan 0.000 0.504 117 G N -1.747 107.043 108.800 -0.018 0.000 2.189 117 G HA2 -0.120 3.848 3.960 0.014 0.000 0.267 117 G HA3 -0.120 3.848 3.960 0.014 0.000 0.267 117 G C 0.344 175.237 174.900 -0.013 0.000 0.975 117 G CA 1.645 46.737 45.100 -0.013 0.000 0.644 117 G HN 2.021 nan 8.290 nan 0.000 0.537 118 Q N -0.438 119.353 119.800 -0.016 0.000 2.387 118 Q HA 0.809 5.158 4.340 0.014 0.000 0.273 118 Q C -0.279 175.714 176.000 -0.012 0.000 1.089 118 Q CA -1.293 54.501 55.803 -0.014 0.000 0.824 118 Q CB 1.884 30.611 28.738 -0.018 0.000 1.367 118 Q HN 0.263 nan 8.270 nan 0.000 0.443 119 L N 1.678 122.896 121.223 -0.009 0.000 2.312 119 L HA 0.559 4.908 4.340 0.014 0.000 0.281 119 L C -0.236 176.629 176.870 -0.008 0.000 1.070 119 L CA -0.444 54.392 54.840 -0.006 0.000 0.805 119 L CB 0.930 42.987 42.059 -0.003 0.000 1.174 119 L HN 0.662 nan 8.230 nan 0.000 0.434 120 K N 2.030 122.426 120.400 -0.007 0.000 2.536 120 K HA 0.463 4.792 4.320 0.014 0.000 0.269 120 K C -1.298 175.299 176.600 -0.006 0.000 0.965 120 K CA -0.920 55.361 56.287 -0.009 0.000 0.860 120 K CB 2.603 35.094 32.500 -0.014 0.000 1.423 120 K HN 0.448 nan 8.250 nan 0.000 0.438 121 E N 0.667 120.863 120.200 -0.006 0.000 2.204 121 E HA 0.601 4.960 4.350 0.014 0.000 0.276 121 E C -1.166 175.430 176.600 -0.007 0.000 0.974 121 E CA -0.713 55.684 56.400 -0.004 0.000 0.815 121 E CB 1.935 31.633 29.700 -0.003 0.000 1.119 121 E HN 0.580 nan 8.360 nan 0.000 0.393 122 A N 2.528 125.344 122.820 -0.006 0.000 2.556 122 A HA 0.536 4.865 4.320 0.014 0.000 0.294 122 A C -1.662 175.917 177.584 -0.009 0.000 1.091 122 A CA -0.713 51.319 52.037 -0.009 0.000 0.704 122 A CB 1.249 20.244 19.000 -0.009 0.000 1.300 122 A HN 0.462 nan 8.150 nan 0.000 0.406 123 L N 1.366 122.582 121.223 -0.012 0.000 2.275 123 L HA 0.537 4.886 4.340 0.014 0.000 0.288 123 L C -0.730 176.130 176.870 -0.018 0.000 1.046 123 L CA -0.270 54.561 54.840 -0.015 0.000 0.805 123 L CB 0.761 42.810 42.059 -0.017 0.000 1.193 123 L HN 0.587 nan 8.230 nan 0.000 0.426 124 L N 5.116 126.327 121.223 -0.020 0.000 2.407 124 L HA 0.239 4.587 4.340 0.014 0.000 0.282 124 L C -0.383 176.471 176.870 -0.027 0.000 1.110 124 L CA 0.027 54.852 54.840 -0.024 0.000 0.863 124 L CB 0.155 42.197 42.059 -0.027 0.000 1.207 124 L HN 0.591 nan 8.230 nan 0.000 0.454 125 D N 2.125 122.510 120.400 -0.025 0.000 2.464 125 D HA 0.097 4.745 4.640 0.014 0.000 0.243 125 D C 1.234 177.518 176.300 -0.026 0.000 1.104 125 D CA -0.366 53.617 54.000 -0.028 0.000 0.883 125 D CB 1.453 42.236 40.800 -0.027 0.000 1.050 125 D HN 0.569 nan 8.370 nan 0.000 0.524 126 T N -0.239 114.298 114.554 -0.028 0.000 3.051 126 T HA 0.006 4.365 4.350 0.014 0.000 0.269 126 T C 1.662 176.348 174.700 -0.024 0.000 1.127 126 T CA 0.668 62.754 62.100 -0.023 0.000 1.107 126 T CB 0.070 68.926 68.868 -0.021 0.000 0.898 126 T HN 0.295 nan 8.240 nan 0.000 0.517 127 G N 0.544 109.326 108.800 -0.031 0.000 2.985 127 G HA2 0.503 4.471 3.960 0.014 0.000 0.209 127 G HA3 0.503 4.471 3.960 0.014 0.000 0.209 127 G C 0.411 175.292 174.900 -0.032 0.000 1.165 127 G CA 0.017 45.097 45.100 -0.033 0.000 0.776 127 G HN 0.811 nan 8.290 nan 0.000 0.541 128 A N 0.385 123.188 122.820 -0.028 0.000 2.271 128 A HA 0.541 4.870 4.320 0.014 0.000 0.317 128 A C 0.628 178.202 177.584 -0.017 0.000 1.245 128 A CA -0.511 51.511 52.037 -0.025 0.000 0.857 128 A CB 0.933 19.919 19.000 -0.024 0.000 1.175 128 A HN 0.040 nan 8.150 nan 0.000 0.512 129 D N 0.958 121.350 120.400 -0.014 0.000 2.144 129 D HA -0.043 4.606 4.640 0.014 0.000 0.200 129 D C 0.044 176.344 176.300 0.001 0.000 0.978 129 D CA 1.494 55.491 54.000 -0.005 0.000 0.833 129 D CB 0.289 41.088 40.800 -0.001 0.000 0.961 129 D HN 0.632 nan 8.370 nan 0.000 0.470 130 D N -0.539 119.862 120.400 0.002 0.000 2.467 130 D HA 0.269 4.918 4.640 0.014 0.000 0.245 130 D C -0.346 175.958 176.300 0.006 0.000 1.038 130 D CA -0.346 53.659 54.000 0.009 0.000 1.038 130 D CB 1.448 42.259 40.800 0.018 0.000 1.278 130 D HN -0.274 nan 8.370 nan 0.000 0.564 131 T N 0.559 115.121 114.554 0.013 0.000 2.749 131 T HA 0.471 4.829 4.350 0.014 0.000 0.287 131 T C -0.238 174.471 174.700 0.015 0.000 0.970 131 T CA -0.488 61.619 62.100 0.010 0.000 0.980 131 T CB 0.905 69.781 68.868 0.014 0.000 0.924 131 T HN 0.043 nan 8.240 nan 0.000 0.456 132 V N 5.389 125.306 119.914 0.005 0.000 2.531 132 V HA 0.544 4.672 4.120 0.014 0.000 0.301 132 V C -0.394 175.698 176.094 -0.004 0.000 1.034 132 V CA -0.889 61.414 62.300 0.005 0.000 0.865 132 V CB 1.635 33.458 31.823 -0.001 0.000 0.995 132 V HN 0.726 nan 8.190 nan 0.000 0.424 133 L N 2.650 123.870 121.223 -0.006 0.000 2.319 133 L HA 0.617 4.965 4.340 0.014 0.000 0.267 133 L C 0.324 177.180 176.870 -0.024 0.000 1.011 133 L CA -0.844 53.985 54.840 -0.018 0.000 0.818 133 L CB 2.098 44.141 42.059 -0.026 0.000 1.316 133 L HN 0.588 nan 8.230 nan 0.000 0.432 134 E N 0.455 120.639 120.200 -0.027 0.000 2.422 134 E HA -0.000 4.358 4.350 0.014 0.000 0.260 134 E C -0.442 176.134 176.600 -0.040 0.000 1.108 134 E CA -0.324 56.058 56.400 -0.030 0.000 0.943 134 E CB 0.485 30.169 29.700 -0.026 0.000 0.961 134 E HN 0.336 nan 8.360 nan 0.000 0.443 135 E N 2.350 122.526 120.200 -0.042 0.000 2.765 135 E HA -0.082 4.277 4.350 0.014 0.000 0.256 135 E C -0.668 175.898 176.600 -0.056 0.000 0.935 135 E CA 1.000 57.370 56.400 -0.052 0.000 0.954 135 E CB 0.008 29.680 29.700 -0.045 0.000 0.908 135 E HN 0.455 nan 8.360 nan 0.000 0.500 136 M N 1.064 120.619 119.600 -0.075 0.000 2.895 136 M HA 0.389 4.877 4.480 0.014 0.000 0.271 136 M C -1.246 174.986 176.300 -0.115 0.000 1.174 136 M CA -0.888 54.362 55.300 -0.084 0.000 0.816 136 M CB 1.370 33.917 32.600 -0.089 0.000 1.647 136 M HN 0.298 nan 8.290 nan 0.000 0.506 137 S N 1.310 116.945 115.700 -0.108 0.000 2.480 137 S HA 0.852 5.330 4.470 0.014 0.000 0.286 137 S C -0.818 173.666 174.600 -0.194 0.000 1.180 137 S CA -0.681 57.447 58.200 -0.119 0.000 1.075 137 S CB 1.026 64.192 63.200 -0.057 0.000 0.996 137 S HN 0.684 nan 8.310 nan 0.000 0.487 138 L N 2.728 123.760 121.223 -0.318 0.000 2.350 138 L HA 0.661 5.010 4.340 0.014 0.000 0.260 138 L C -2.146 174.611 176.870 -0.188 0.000 1.015 138 L CA -2.318 52.278 54.840 -0.407 0.000 0.821 138 L CB 2.335 43.834 42.059 -0.933 0.000 1.370 138 L HN 0.571 nan 8.230 nan 0.000 0.416 139 P HA 0.447 nan 4.420 nan 0.000 0.276 139 P C -0.091 177.328 177.300 0.197 0.000 1.252 139 P CA 0.169 63.309 63.100 0.066 0.000 0.802 139 P CB 1.421 33.143 31.700 0.037 0.000 1.035 140 G N 0.932 109.848 108.800 0.192 0.000 2.698 140 G HA2 -0.146 3.823 3.960 0.014 0.000 0.225 140 G HA3 -0.146 3.823 3.960 0.014 0.000 0.225 140 G C -0.744 174.307 174.900 0.252 0.000 1.345 140 G CA -0.751 44.471 45.100 0.203 0.000 0.871 140 G HN 0.752 nan 8.290 nan 0.000 0.540 141 R N -0.336 120.249 120.500 0.141 0.000 2.532 141 R HA 0.638 4.986 4.340 0.014 0.000 0.272 141 R C 0.392 176.688 176.300 -0.007 0.000 1.032 141 R CA -0.090 56.034 56.100 0.040 0.000 1.089 141 R CB 0.957 31.215 30.300 -0.070 0.000 1.098 141 R HN 0.737 nan 8.270 nan 0.000 0.526 142 W N 0.333 121.470 121.300 -0.271 0.000 2.902 142 W HA 0.592 5.255 4.660 0.006 0.000 0.346 142 W C -1.228 175.134 176.519 -0.260 0.000 1.139 142 W CA -1.043 56.004 57.345 -0.497 0.000 1.139 142 W CB 0.636 29.544 29.460 -0.921 0.000 1.439 142 W HN 0.313 nan 8.180 nan 0.000 0.558 143 K N 1.771 122.185 120.400 0.024 0.000 2.340 143 K HA 0.505 4.833 4.320 0.014 0.000 0.244 143 K C -2.459 174.272 176.600 0.217 0.000 0.973 143 K CA -1.702 54.564 56.287 -0.035 0.000 0.828 143 K CB 2.640 35.122 32.500 -0.029 0.000 1.226 143 K HN 0.092 nan 8.250 nan 0.000 0.437 144 P HA 0.254 nan 4.420 nan 0.000 0.281 144 P C -1.450 175.933 177.300 0.138 0.000 1.249 144 P CA -0.429 62.817 63.100 0.244 0.000 0.810 144 P CB 1.294 33.092 31.700 0.163 0.000 1.008 145 K N 1.610 122.089 120.400 0.132 0.000 2.578 145 K HA 0.500 4.828 4.320 0.014 0.000 0.269 145 K C -1.386 175.274 176.600 0.099 0.000 0.941 145 K CA -0.613 55.731 56.287 0.096 0.000 0.847 145 K CB 1.795 34.346 32.500 0.084 0.000 1.397 145 K HN 0.411 nan 8.250 nan 0.000 0.422 146 M N 5.425 125.091 119.600 0.110 0.000 2.321 146 M HA 0.463 4.952 4.480 0.014 0.000 0.315 146 M C -0.575 175.849 176.300 0.208 0.000 1.052 146 M CA -0.958 54.438 55.300 0.160 0.000 0.936 146 M CB 1.495 34.188 32.600 0.156 0.000 1.639 146 M HN 0.542 nan 8.290 nan 0.000 0.433 147 I N -0.312 120.367 120.570 0.180 0.000 2.569 147 I HA 0.917 5.096 4.170 0.014 0.000 0.296 147 I C -0.099 175.970 176.117 -0.081 0.000 1.028 147 I CA -0.829 60.520 61.300 0.082 0.000 1.082 147 I CB 2.006 40.016 38.000 0.016 0.000 1.264 147 I HN 0.666 nan 8.210 nan 0.000 0.429 148 G N 2.959 111.521 108.800 -0.396 0.000 2.379 148 G HA2 0.690 4.658 3.960 0.014 0.000 0.327 148 G HA3 0.690 4.658 3.960 0.014 0.000 0.327 148 G C -0.404 174.178 174.900 -0.530 0.000 1.145 148 G CA -0.540 43.910 45.100 -1.082 0.000 0.905 148 G HN 1.044 nan 8.290 nan 0.000 0.466 149 G N 0.404 108.947 108.800 -0.428 0.000 3.262 149 G HA2 0.434 4.402 3.960 0.014 0.000 0.229 149 G HA3 0.434 4.402 3.960 0.014 0.000 0.229 149 G C 0.892 175.675 174.900 -0.195 0.000 1.280 149 G CA -0.598 44.362 45.100 -0.233 0.000 0.951 149 G HN 0.377 nan 8.290 nan 0.000 0.589 150 I N 0.960 121.458 120.570 -0.119 0.000 2.208 150 I HA -0.102 4.076 4.170 0.014 0.000 0.245 150 I C 2.567 178.643 176.117 -0.069 0.000 1.097 150 I CA 2.119 63.369 61.300 -0.083 0.000 1.363 150 I CB -0.927 37.038 38.000 -0.058 0.000 1.051 150 I HN 0.527 nan 8.210 nan 0.000 0.413 151 G N -0.733 108.028 108.800 -0.064 0.000 3.233 151 G HA2 0.466 4.434 3.960 0.014 0.000 0.234 151 G HA3 0.466 4.434 3.960 0.014 0.000 0.234 151 G C 0.675 175.565 174.900 -0.015 0.000 1.137 151 G CA 0.590 45.670 45.100 -0.033 0.000 0.763 151 G HN 0.672 nan 8.290 nan 0.000 0.549 152 G N -0.687 108.076 108.800 -0.061 0.000 2.270 152 G HA2 0.219 4.188 3.960 0.014 0.000 0.268 152 G HA3 0.219 4.188 3.960 0.014 0.000 0.268 152 G C -1.256 173.577 174.900 -0.113 0.000 1.312 152 G CA -1.081 44.034 45.100 0.026 0.000 1.050 152 G HN 0.148 nan 8.290 nan 0.000 0.474 153 F N 0.621 120.572 119.950 0.001 0.000 2.523 153 F HA 0.865 5.399 4.527 0.011 0.000 0.329 153 F C 0.918 176.719 175.800 0.002 0.000 1.061 153 F CA -0.623 57.378 58.000 0.003 0.000 0.967 153 F CB 1.907 40.910 39.000 0.005 0.000 1.218 153 F HN 0.656 nan 8.300 nan 0.000 0.480 154 I N -1.121 119.557 120.570 0.180 0.000 2.894 154 I HA 0.574 4.753 4.170 0.014 0.000 0.302 154 I C -1.274 174.903 176.117 0.099 0.000 1.188 154 I CA -1.203 60.158 61.300 0.102 0.000 1.014 154 I CB 2.269 40.295 38.000 0.043 0.000 1.242 154 I HN 0.205 nan 8.210 nan 0.000 0.430 155 K N 3.965 124.405 120.400 0.067 0.000 2.172 155 K HA 0.638 4.966 4.320 0.014 0.000 0.276 155 K C -0.466 176.147 176.600 0.021 0.000 1.013 155 K CA -0.429 55.893 56.287 0.058 0.000 0.913 155 K CB 2.178 34.709 32.500 0.051 0.000 1.055 155 K HN 0.670 nan 8.250 nan 0.000 0.461 156 V N -0.214 119.714 119.914 0.023 0.000 3.130 156 V HA 0.605 4.734 4.120 0.014 0.000 0.310 156 V C -0.485 175.579 176.094 -0.049 0.000 1.158 156 V CA -1.341 60.946 62.300 -0.022 0.000 1.029 156 V CB 2.167 33.995 31.823 0.009 0.000 1.057 156 V HN 0.633 nan 8.190 nan 0.000 0.436 157 R N 1.631 122.040 120.500 -0.151 0.000 2.294 157 R HA 0.497 4.845 4.340 0.014 0.000 0.319 157 R C -0.710 175.564 176.300 -0.043 0.000 0.984 157 R CA -0.444 55.502 56.100 -0.256 0.000 0.861 157 R CB 1.847 31.676 30.300 -0.786 0.000 1.104 157 R HN 0.898 nan 8.270 nan 0.000 0.451 158 Q N 3.396 123.211 119.800 0.025 0.000 2.314 158 Q HA 0.234 4.583 4.340 0.014 0.000 0.259 158 Q C -1.478 174.480 176.000 -0.070 0.000 0.951 158 Q CA -0.489 55.339 55.803 0.042 0.000 0.909 158 Q CB 0.806 29.586 28.738 0.070 0.000 1.236 158 Q HN 0.502 nan 8.270 nan 0.000 0.444 159 Y N 2.046 122.411 120.300 0.109 0.000 2.377 159 Y HA 0.357 4.914 4.550 0.011 0.000 0.339 159 Y C -0.168 175.774 175.900 0.069 0.000 1.011 159 Y CA -0.776 57.386 58.100 0.104 0.000 1.093 159 Y CB 1.633 40.140 38.460 0.078 0.000 1.201 159 Y HN 0.576 nan 8.280 nan 0.000 0.455 160 D N 1.532 122.048 120.400 0.193 0.000 2.272 160 D HA 0.160 4.808 4.640 0.014 0.000 0.247 160 D C -0.404 175.962 176.300 0.109 0.000 0.990 160 D CA -0.554 53.520 54.000 0.122 0.000 0.931 160 D CB 1.585 42.431 40.800 0.078 0.000 1.195 160 D HN 0.623 nan 8.370 nan 0.000 0.477 161 Q N 0.299 120.146 119.800 0.077 0.000 2.452 161 Q HA -0.175 4.174 4.340 0.014 0.000 0.318 161 Q C -0.987 175.048 176.000 0.059 0.000 1.386 161 Q CA 0.263 56.102 55.803 0.059 0.000 0.872 161 Q CB -0.635 28.134 28.738 0.051 0.000 1.151 161 Q HN 0.324 nan 8.270 nan 0.000 0.417 162 I N 1.662 122.268 120.570 0.059 0.000 2.353 162 I HA 0.211 4.390 4.170 0.014 0.000 0.293 162 I C 0.351 176.483 176.117 0.025 0.000 0.992 162 I CA -0.734 60.590 61.300 0.040 0.000 1.268 162 I CB 1.092 39.113 38.000 0.035 0.000 1.387 162 I HN 0.283 nan 8.210 nan 0.000 0.478 163 L N 8.361 129.593 121.223 0.015 0.000 2.319 163 L HA 0.510 4.858 4.340 0.014 0.000 0.280 163 L C -0.514 176.360 176.870 0.007 0.000 1.099 163 L CA 0.367 55.215 54.840 0.013 0.000 0.828 163 L CB 0.525 42.590 42.059 0.010 0.000 1.150 163 L HN 0.551 nan 8.230 nan 0.000 0.442 164 I N 4.097 124.675 120.570 0.013 0.000 2.644 164 I HA 0.368 4.546 4.170 0.014 0.000 0.291 164 I C -1.265 174.865 176.117 0.022 0.000 1.180 164 I CA -0.480 60.827 61.300 0.011 0.000 1.040 164 I CB 1.767 39.772 38.000 0.008 0.000 1.255 164 I HN 0.735 nan 8.210 nan 0.000 0.422 165 E N 7.800 128.013 120.200 0.021 0.000 2.134 165 E HA 0.498 4.857 4.350 0.014 0.000 0.278 165 E C -1.358 175.267 176.600 0.043 0.000 0.959 165 E CA -0.662 55.760 56.400 0.036 0.000 0.783 165 E CB 1.317 31.032 29.700 0.025 0.000 1.095 165 E HN 0.534 nan 8.360 nan 0.000 0.399 166 I N 4.446 125.056 120.570 0.068 0.000 2.382 166 I HA 0.170 4.348 4.170 0.014 0.000 0.285 166 I C -0.086 176.094 176.117 0.106 0.000 1.007 166 I CA -0.768 60.565 61.300 0.056 0.000 1.142 166 I CB 1.218 39.231 38.000 0.022 0.000 1.289 166 I HN 0.728 nan 8.210 nan 0.000 0.453 167 C N 5.443 124.796 119.300 0.088 0.000 4.235 167 C HA -0.169 4.299 4.460 0.014 0.000 0.301 167 C C 1.653 176.768 174.990 0.208 0.000 1.409 167 C CA 0.805 59.897 59.018 0.123 0.000 2.024 167 C CB -2.388 25.413 27.740 0.103 0.000 1.286 167 C HN 1.294 nan 8.230 nan 0.000 0.746 168 G N -1.330 107.542 108.800 0.121 0.000 2.225 168 G HA2 -0.248 3.721 3.960 0.014 0.000 0.254 168 G HA3 -0.248 3.721 3.960 0.014 0.000 0.254 168 G C -0.287 174.601 174.900 -0.020 0.000 0.988 168 G CA 0.635 45.757 45.100 0.037 0.000 0.625 168 G HN 0.862 nan 8.290 nan 0.000 0.527 169 H N 1.286 120.358 119.070 0.003 0.000 2.604 169 H HA 0.572 5.137 4.556 0.014 0.000 0.306 169 H C 0.471 175.801 175.328 0.003 0.000 1.075 169 H CA -0.095 55.955 56.048 0.003 0.000 1.357 169 H CB 0.904 30.668 29.762 0.004 0.000 1.426 169 H HN 0.216 nan 8.280 nan 0.000 0.470 170 K N 2.228 122.677 120.400 0.081 0.000 2.276 170 K HA 0.641 4.969 4.320 0.014 0.000 0.283 170 K C -0.423 176.213 176.600 0.059 0.000 1.044 170 K CA -0.513 55.806 56.287 0.053 0.000 0.944 170 K CB 1.203 33.717 32.500 0.023 0.000 1.012 170 K HN 0.672 nan 8.250 nan 0.000 0.472 171 A N 3.650 126.498 122.820 0.046 0.000 2.469 171 A HA 0.753 5.081 4.320 0.014 0.000 0.299 171 A C -0.929 176.673 177.584 0.030 0.000 1.098 171 A CA -0.837 51.223 52.037 0.039 0.000 0.737 171 A CB 1.009 20.030 19.000 0.036 0.000 1.312 171 A HN 0.697 nan 8.150 nan 0.000 0.414 172 I N 1.355 121.942 120.570 0.028 0.000 2.497 172 I HA 0.608 4.786 4.170 0.014 0.000 0.284 172 I C 0.379 176.514 176.117 0.031 0.000 1.060 172 I CA -0.142 61.175 61.300 0.028 0.000 1.071 172 I CB 1.894 39.910 38.000 0.026 0.000 1.216 172 I HN 0.936 nan 8.210 nan 0.000 0.442 173 G N 3.332 112.154 108.800 0.035 0.000 2.650 173 G HA2 0.398 4.367 3.960 0.014 0.000 0.310 173 G HA3 0.398 4.367 3.960 0.014 0.000 0.310 173 G C -1.198 173.734 174.900 0.053 0.000 1.270 173 G CA -0.374 44.750 45.100 0.040 0.000 0.810 173 G HN 0.261 nan 8.290 nan 0.000 0.493 174 T N 0.432 115.019 114.554 0.055 0.000 2.832 174 T HA 0.520 4.879 4.350 0.014 0.000 0.296 174 T C -0.338 174.407 174.700 0.074 0.000 0.968 174 T CA 0.062 62.206 62.100 0.073 0.000 1.107 174 T CB 1.267 70.173 68.868 0.063 0.000 0.916 174 T HN 0.475 nan 8.240 nan 0.000 0.517 175 V N 5.025 125.003 119.914 0.108 0.000 2.588 175 V HA 0.453 4.581 4.120 0.014 0.000 0.304 175 V C -0.290 175.892 176.094 0.146 0.000 1.042 175 V CA -0.904 61.453 62.300 0.095 0.000 0.877 175 V CB 1.753 33.615 31.823 0.064 0.000 0.996 175 V HN 0.717 nan 8.190 nan 0.000 0.425 176 L N 4.758 126.040 121.223 0.099 0.000 2.322 176 L HA 0.736 5.085 4.340 0.014 0.000 0.279 176 L C -0.693 176.223 176.870 0.076 0.000 1.036 176 L CA -0.842 54.058 54.840 0.100 0.000 0.807 176 L CB 1.895 43.989 42.059 0.058 0.000 1.226 176 L HN 0.328 nan 8.230 nan 0.000 0.433 177 V N 1.613 121.575 119.914 0.081 0.000 2.487 177 V HA 0.933 5.061 4.120 0.014 0.000 0.298 177 V C 0.277 176.354 176.094 -0.028 0.000 1.028 177 V CA -0.226 62.088 62.300 0.023 0.000 0.860 177 V CB 1.409 33.255 31.823 0.038 0.000 0.991 177 V HN 1.012 nan 8.190 nan 0.000 0.427 178 G N 4.719 113.498 108.800 -0.034 0.000 2.427 178 G HA2 0.461 4.430 3.960 0.014 0.000 0.306 178 G HA3 0.461 4.430 3.960 0.014 0.000 0.306 178 G C -3.040 171.842 174.900 -0.031 0.000 1.280 178 G CA -0.479 44.595 45.100 -0.043 0.000 0.837 178 G HN 0.404 nan 8.290 nan 0.000 0.482 179 P HA 0.170 nan 4.420 nan 0.000 0.232 179 P C 0.208 177.499 177.300 -0.015 0.000 1.738 179 P CA 0.396 63.486 63.100 -0.018 0.000 0.948 179 P CB -0.240 31.453 31.700 -0.012 0.000 1.943 180 T N 1.201 115.744 114.554 -0.018 0.000 2.909 180 T HA 0.295 4.654 4.350 0.014 0.000 0.289 180 T C -1.387 173.302 174.700 -0.018 0.000 1.005 180 T CA -1.761 60.328 62.100 -0.018 0.000 1.084 180 T CB 0.725 69.582 68.868 -0.018 0.000 0.975 180 T HN -0.033 nan 8.240 nan 0.000 0.509 181 P HA 0.085 nan 4.420 nan 0.000 0.221 181 P C -0.277 177.014 177.300 -0.016 0.000 1.150 181 P CA 0.524 63.614 63.100 -0.016 0.000 0.800 181 P CB 0.067 31.757 31.700 -0.017 0.000 0.787 182 V N -5.518 114.386 119.914 -0.017 0.000 3.147 182 V HA 0.475 4.604 4.120 0.014 0.000 0.306 182 V C -1.009 175.075 176.094 -0.017 0.000 1.209 182 V CA -1.418 60.873 62.300 -0.016 0.000 1.023 182 V CB 1.784 33.598 31.823 -0.016 0.000 1.059 182 V HN -0.276 nan 8.190 nan 0.000 0.435 183 N N 1.816 120.507 118.700 -0.016 0.000 2.475 183 N HA 0.513 5.262 4.740 0.014 0.000 0.267 183 N C -0.787 174.714 175.510 -0.014 0.000 1.169 183 N CA 0.249 53.290 53.050 -0.015 0.000 0.947 183 N CB 1.084 39.562 38.487 -0.015 0.000 1.061 183 N HN 0.715 nan 8.380 nan 0.000 0.466 184 I N 3.234 123.796 120.570 -0.014 0.000 2.436 184 I HA 0.284 4.463 4.170 0.014 0.000 0.289 184 I C -0.247 175.863 176.117 -0.011 0.000 1.010 184 I CA -0.737 60.555 61.300 -0.014 0.000 1.098 184 I CB 1.650 39.640 38.000 -0.017 0.000 1.266 184 I HN 0.155 nan 8.210 nan 0.000 0.434 185 I N 5.663 126.225 120.570 -0.012 0.000 2.297 185 I HA 0.353 4.532 4.170 0.014 0.000 0.291 185 I C 0.854 176.963 176.117 -0.012 0.000 1.033 185 I CA 0.044 61.338 61.300 -0.010 0.000 1.253 185 I CB 0.569 38.561 38.000 -0.013 0.000 1.396 185 I HN 0.607 nan 8.210 nan 0.000 0.476 186 G N 5.645 114.440 108.800 -0.008 0.000 2.537 186 G HA2 0.369 4.337 3.960 0.014 0.000 0.297 186 G HA3 0.369 4.337 3.960 0.014 0.000 0.297 186 G C 0.922 175.818 174.900 -0.007 0.000 1.310 186 G CA -0.532 44.563 45.100 -0.009 0.000 1.027 186 G HN 0.564 nan 8.290 nan 0.000 0.505 187 R N 0.144 120.640 120.500 -0.007 0.000 2.139 187 R HA -0.161 4.187 4.340 0.014 0.000 0.243 187 R C 2.420 178.720 176.300 -0.000 0.000 1.145 187 R CA 1.584 57.681 56.100 -0.005 0.000 0.976 187 R CB -0.209 30.089 30.300 -0.003 0.000 0.866 187 R HN 0.722 nan 8.270 nan 0.000 0.449 188 N N 1.189 119.891 118.700 0.004 0.000 2.205 188 N HA -0.196 4.553 4.740 0.014 0.000 0.186 188 N C 1.549 177.064 175.510 0.009 0.000 1.015 188 N CA 1.489 54.545 53.050 0.010 0.000 0.862 188 N CB -0.250 38.247 38.487 0.016 0.000 0.986 188 N HN 0.309 nan 8.380 nan 0.000 0.429 189 L N -0.169 121.057 121.223 0.005 0.000 2.408 189 L HA 0.214 4.563 4.340 0.014 0.000 0.215 189 L C 2.437 179.303 176.870 -0.007 0.000 1.081 189 L CA -0.002 54.840 54.840 0.004 0.000 0.840 189 L CB -0.138 41.925 42.059 0.006 0.000 1.002 189 L HN -0.005 nan 8.230 nan 0.000 0.468 190 L N 0.245 121.461 121.223 -0.013 0.000 2.083 190 L HA -0.186 4.163 4.340 0.014 0.000 0.209 190 L C 2.781 179.638 176.870 -0.023 0.000 1.083 190 L CA 1.965 56.790 54.840 -0.025 0.000 0.752 190 L CB -0.974 41.071 42.059 -0.023 0.000 0.899 190 L HN 0.446 nan 8.230 nan 0.000 0.433 191 T N -3.794 110.754 114.554 -0.010 0.000 2.915 191 T HA -0.188 4.171 4.350 0.014 0.000 0.269 191 T C 1.751 176.450 174.700 -0.001 0.000 1.071 191 T CA 0.778 62.874 62.100 -0.005 0.000 1.132 191 T CB -0.181 68.688 68.868 0.001 0.000 0.878 191 T HN 0.368 nan 8.240 nan 0.000 0.479 192 Q N 0.837 120.639 119.800 0.002 0.000 2.172 192 Q HA 0.102 4.451 4.340 0.014 0.000 0.200 192 Q C 2.246 178.256 176.000 0.017 0.000 0.964 192 Q CA 1.256 57.067 55.803 0.013 0.000 0.855 192 Q CB -0.328 28.421 28.738 0.019 0.000 0.918 192 Q HN 0.842 nan 8.270 nan 0.000 0.444 193 I N -4.182 116.382 120.570 -0.010 0.000 3.875 193 I HA 0.366 4.544 4.170 0.014 0.000 0.329 193 I C 0.764 176.846 176.117 -0.059 0.000 1.295 193 I CA 0.408 61.684 61.300 -0.039 0.000 1.129 193 I CB -0.026 37.881 38.000 -0.155 0.000 1.008 193 I HN 0.107 nan 8.210 nan 0.000 0.413 194 G N 1.682 110.466 108.800 -0.027 0.000 2.198 194 G HA2 -0.306 3.663 3.960 0.014 0.000 0.257 194 G HA3 -0.306 3.663 3.960 0.014 0.000 0.257 194 G C 0.172 175.050 174.900 -0.037 0.000 1.042 194 G CA 0.131 45.219 45.100 -0.020 0.000 0.791 194 G HN 0.607 nan 8.290 nan 0.000 0.502 195 C N 1.769 121.040 119.300 -0.048 0.000 2.514 195 C HA 0.824 5.292 4.460 0.014 0.000 0.392 195 C C 1.162 176.138 174.990 -0.023 0.000 1.294 195 C CA 0.743 59.733 59.018 -0.047 0.000 1.957 195 C CB -0.279 27.427 27.740 -0.056 0.000 2.541 195 C HN 1.111 nan 8.230 nan 0.000 0.569 196 T N 4.553 119.097 114.554 -0.015 0.000 2.901 196 T HA 0.598 4.956 4.350 0.014 0.000 0.293 196 T C -0.873 173.833 174.700 0.011 0.000 1.084 196 T CA -0.810 61.289 62.100 -0.002 0.000 1.008 196 T CB 1.012 69.877 68.868 -0.004 0.000 1.170 196 T HN 0.614 nan 8.240 nan 0.000 0.509 197 L N 2.074 123.317 121.223 0.033 0.000 2.307 197 L HA 0.562 4.911 4.340 0.014 0.000 0.282 197 L C -0.077 176.853 176.870 0.099 0.000 1.051 197 L CA -0.849 54.036 54.840 0.074 0.000 0.804 197 L CB 1.045 43.166 42.059 0.104 0.000 1.197 197 L HN 0.699 nan 8.230 nan 0.000 0.431 198 N N 3.865 122.644 118.700 0.131 0.000 2.260 198 N HA 0.656 5.405 4.740 0.014 0.000 0.293 198 N C -1.232 174.417 175.510 0.231 0.000 1.058 198 N CA -0.314 52.790 53.050 0.090 0.000 0.824 198 N CB 2.894 41.395 38.487 0.025 0.000 1.551 198 N HN 0.401 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574