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 3oxc_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 101 P CA 0.000 63.114 63.100 0.024 0.000 0.800 101 P CB 0.000 31.718 31.700 0.030 0.000 0.726 102 Q N 0.742 120.553 119.800 0.017 0.000 2.314 102 Q HA 0.648 4.995 4.340 0.012 0.000 0.259 102 Q C -0.972 175.042 176.000 0.024 0.000 0.951 102 Q CA -0.513 55.300 55.803 0.018 0.000 0.909 102 Q CB 0.581 29.335 28.738 0.027 0.000 1.236 102 Q HN 0.356 nan 8.270 nan 0.000 0.444 103 I N 4.119 124.698 120.570 0.015 0.000 2.362 103 I HA 0.279 4.457 4.170 0.012 0.000 0.289 103 I C 0.490 176.615 176.117 0.014 0.000 0.994 103 I CA -0.765 60.546 61.300 0.019 0.000 1.158 103 I CB 1.767 39.769 38.000 0.004 0.000 1.315 103 I HN 0.691 nan 8.210 nan 0.000 0.451 104 T N 3.483 118.064 114.554 0.044 0.000 2.824 104 T HA 0.516 4.874 4.350 0.012 0.000 0.277 104 T C 0.404 175.085 174.700 -0.032 0.000 0.975 104 T CA -0.546 61.565 62.100 0.018 0.000 0.966 104 T CB 1.391 70.373 68.868 0.189 0.000 1.054 104 T HN 0.508 nan 8.240 nan 0.000 0.533 105 L N -0.533 120.572 121.223 -0.196 0.000 3.122 105 L HA 0.280 4.628 4.340 0.012 0.000 0.274 105 L C 1.526 178.278 176.870 -0.196 0.000 1.222 105 L CA -0.570 54.149 54.840 -0.202 0.000 1.028 105 L CB 0.092 41.998 42.059 -0.255 0.000 1.386 105 L HN 0.703 nan 8.230 nan 0.000 0.578 106 W N 2.280 123.576 121.300 -0.007 0.000 2.425 106 W HA -0.051 4.617 4.660 0.013 0.000 0.277 106 W C 1.208 177.722 176.519 -0.008 0.000 1.231 106 W CA 0.739 58.080 57.345 -0.007 0.000 1.248 106 W CB 0.082 29.539 29.460 -0.005 0.000 1.117 106 W HN 0.232 nan 8.180 nan 0.000 0.568 107 K N -0.099 120.393 120.400 0.154 0.000 2.350 107 K HA 0.497 4.824 4.320 0.012 0.000 0.241 107 K C 0.064 176.686 176.600 0.036 0.000 0.994 107 K CA -0.839 55.499 56.287 0.086 0.000 0.839 107 K CB 1.429 33.979 32.500 0.083 0.000 1.244 107 K HN -0.301 nan 8.250 nan 0.000 0.443 108 R N 1.397 121.909 120.500 0.020 0.000 2.585 108 R HA 0.053 4.400 4.340 0.012 0.000 0.275 108 R C -1.868 174.434 176.300 0.003 0.000 1.018 108 R CA -1.118 54.983 56.100 0.002 0.000 1.072 108 R CB 0.017 30.317 30.300 -0.000 0.000 0.953 108 R HN 0.515 nan 8.270 nan 0.000 0.419 109 P HA 0.086 nan 4.420 nan 0.000 0.231 109 P C -0.737 176.560 177.300 -0.005 0.000 1.811 109 P CA 0.148 63.245 63.100 -0.006 0.000 1.051 109 P CB 0.130 31.820 31.700 -0.017 0.000 1.951 110 L N 2.920 124.144 121.223 0.001 0.000 2.292 110 L HA 0.480 4.827 4.340 0.012 0.000 0.284 110 L C 0.902 177.775 176.870 0.004 0.000 1.065 110 L CA -0.769 54.072 54.840 0.000 0.000 0.806 110 L CB 1.542 43.603 42.059 0.002 0.000 1.175 110 L HN 0.109 nan 8.230 nan 0.000 0.431 111 V N -0.641 119.274 119.914 0.002 0.000 3.141 111 V HA 0.609 4.737 4.120 0.012 0.000 0.312 111 V C -0.089 176.009 176.094 0.006 0.000 1.157 111 V CA -0.668 61.636 62.300 0.007 0.000 1.041 111 V CB 1.942 33.770 31.823 0.008 0.000 1.071 111 V HN 0.628 nan 8.190 nan 0.000 0.441 112 T N 3.921 118.481 114.554 0.010 0.000 2.817 112 T HA 0.655 5.013 4.350 0.012 0.000 0.293 112 T C 0.033 174.738 174.700 0.009 0.000 0.964 112 T CA 0.150 62.254 62.100 0.007 0.000 1.085 112 T CB 0.489 69.362 68.868 0.008 0.000 0.921 112 T HN 0.939 nan 8.240 nan 0.000 0.502 113 I N -0.264 120.308 120.570 0.002 0.000 2.910 113 I HA 0.770 4.948 4.170 0.012 0.000 0.310 113 I C -0.595 175.519 176.117 -0.004 0.000 1.043 113 I CA -1.250 60.051 61.300 0.002 0.000 1.053 113 I CB 2.096 40.093 38.000 -0.004 0.000 1.242 113 I HN 0.347 nan 8.210 nan 0.000 0.452 114 K N 4.597 124.994 120.400 -0.005 0.000 2.463 114 K HA 0.650 4.977 4.320 0.012 0.000 0.255 114 K C -1.845 174.744 176.600 -0.017 0.000 0.942 114 K CA -0.676 55.605 56.287 -0.011 0.000 0.814 114 K CB 2.092 34.588 32.500 -0.007 0.000 1.122 114 K HN 0.810 nan 8.250 nan 0.000 0.425 115 I N 2.885 123.438 120.570 -0.029 0.000 2.571 115 I HA 0.333 4.510 4.170 0.012 0.000 0.289 115 I C 0.381 176.466 176.117 -0.053 0.000 1.115 115 I CA 0.143 61.417 61.300 -0.044 0.000 1.045 115 I CB 1.645 39.611 38.000 -0.058 0.000 1.238 115 I HN 0.900 nan 8.210 nan 0.000 0.424 116 G N 4.487 113.255 108.800 -0.054 0.000 2.179 116 G HA2 -0.191 3.776 3.960 0.012 0.000 0.257 116 G HA3 -0.191 3.776 3.960 0.012 0.000 0.257 116 G C 1.059 175.940 174.900 -0.031 0.000 1.010 116 G CA 0.428 45.498 45.100 -0.050 0.000 0.736 116 G HN 2.030 nan 8.290 nan 0.000 0.513 117 G N -1.532 107.253 108.800 -0.024 0.000 2.179 117 G HA2 -0.250 3.717 3.960 0.012 0.000 0.260 117 G HA3 -0.250 3.717 3.960 0.012 0.000 0.260 117 G C 0.245 175.134 174.900 -0.017 0.000 0.977 117 G CA 1.445 46.535 45.100 -0.017 0.000 0.641 117 G HN 1.535 nan 8.290 nan 0.000 0.533 118 Q N 0.037 119.823 119.800 -0.023 0.000 2.282 118 Q HA 0.692 5.040 4.340 0.012 0.000 0.260 118 Q C 0.235 176.223 176.000 -0.020 0.000 0.964 118 Q CA -0.928 54.862 55.803 -0.022 0.000 0.880 118 Q CB 0.795 29.516 28.738 -0.027 0.000 1.286 118 Q HN 0.355 nan 8.270 nan 0.000 0.445 119 L N 3.642 124.856 121.223 -0.015 0.000 2.349 119 L HA 0.446 4.793 4.340 0.012 0.000 0.275 119 L C -0.114 176.748 176.870 -0.014 0.000 1.115 119 L CA -0.007 54.825 54.840 -0.012 0.000 0.820 119 L CB 0.723 42.778 42.059 -0.008 0.000 1.135 119 L HN 0.608 nan 8.230 nan 0.000 0.445 120 K N 1.942 122.334 120.400 -0.014 0.000 2.495 120 K HA 0.402 4.730 4.320 0.012 0.000 0.268 120 K C -1.237 175.357 176.600 -0.011 0.000 1.008 120 K CA -0.909 55.369 56.287 -0.015 0.000 0.882 120 K CB 2.657 35.144 32.500 -0.022 0.000 1.443 120 K HN 0.463 nan 8.250 nan 0.000 0.447 121 E N 0.820 121.014 120.200 -0.010 0.000 2.216 121 E HA 0.585 4.942 4.350 0.012 0.000 0.279 121 E C -1.596 174.998 176.600 -0.010 0.000 0.997 121 E CA -0.578 55.817 56.400 -0.008 0.000 0.817 121 E CB 1.439 31.136 29.700 -0.006 0.000 1.096 121 E HN 0.621 nan 8.360 nan 0.000 0.393 122 A N 3.823 126.638 122.820 -0.009 0.000 2.587 122 A HA 0.492 4.819 4.320 0.012 0.000 0.293 122 A C -1.802 175.775 177.584 -0.011 0.000 1.087 122 A CA -0.787 51.243 52.037 -0.011 0.000 0.692 122 A CB 1.361 20.353 19.000 -0.013 0.000 1.291 122 A HN 0.563 nan 8.150 nan 0.000 0.407 123 L N 1.530 122.744 121.223 -0.014 0.000 2.264 123 L HA 0.542 4.889 4.340 0.012 0.000 0.289 123 L C -0.738 176.121 176.870 -0.018 0.000 1.044 123 L CA -0.213 54.617 54.840 -0.015 0.000 0.807 123 L CB 0.557 42.605 42.059 -0.018 0.000 1.192 123 L HN 0.572 nan 8.230 nan 0.000 0.425 124 L N 5.121 126.332 121.223 -0.019 0.000 2.385 124 L HA 0.275 4.622 4.340 0.012 0.000 0.281 124 L C -0.411 176.443 176.870 -0.026 0.000 1.106 124 L CA -0.005 54.821 54.840 -0.023 0.000 0.856 124 L CB 0.320 42.363 42.059 -0.026 0.000 1.186 124 L HN 0.594 nan 8.230 nan 0.000 0.453 125 D N 1.834 122.218 120.400 -0.025 0.000 2.408 125 D HA 0.099 4.746 4.640 0.012 0.000 0.261 125 D C 1.167 177.451 176.300 -0.026 0.000 1.190 125 D CA -0.385 53.599 54.000 -0.028 0.000 0.910 125 D CB 1.345 42.129 40.800 -0.027 0.000 1.097 125 D HN 0.576 nan 8.370 nan 0.000 0.522 126 T N -0.408 114.130 114.554 -0.028 0.000 2.962 126 T HA -0.006 4.352 4.350 0.012 0.000 0.270 126 T C 1.756 176.442 174.700 -0.024 0.000 1.088 126 T CA 0.837 62.923 62.100 -0.024 0.000 1.127 126 T CB 0.016 68.870 68.868 -0.023 0.000 0.883 126 T HN 0.287 nan 8.240 nan 0.000 0.493 127 G N 0.747 109.530 108.800 -0.029 0.000 2.813 127 G HA2 0.473 4.441 3.960 0.012 0.000 0.209 127 G HA3 0.473 4.441 3.960 0.012 0.000 0.209 127 G C 0.479 175.362 174.900 -0.029 0.000 1.150 127 G CA 0.057 45.139 45.100 -0.030 0.000 0.785 127 G HN 0.835 nan 8.290 nan 0.000 0.535 128 A N 0.410 123.214 122.820 -0.026 0.000 2.274 128 A HA 0.531 4.858 4.320 0.012 0.000 0.309 128 A C 0.687 178.262 177.584 -0.016 0.000 1.226 128 A CA -0.468 51.554 52.037 -0.025 0.000 0.853 128 A CB 0.851 19.836 19.000 -0.025 0.000 1.146 128 A HN 0.047 nan 8.150 nan 0.000 0.518 129 D N 0.828 121.220 120.400 -0.013 0.000 2.144 129 D HA -0.031 4.616 4.640 0.012 0.000 0.200 129 D C -0.001 176.300 176.300 0.001 0.000 0.978 129 D CA 1.497 55.495 54.000 -0.004 0.000 0.833 129 D CB 0.222 41.023 40.800 0.001 0.000 0.961 129 D HN 0.620 nan 8.370 nan 0.000 0.470 130 D N -0.626 119.774 120.400 -0.000 0.000 2.414 130 D HA 0.288 4.935 4.640 0.012 0.000 0.241 130 D C -0.364 175.937 176.300 0.002 0.000 1.008 130 D CA -0.340 53.664 54.000 0.007 0.000 1.001 130 D CB 1.514 42.322 40.800 0.013 0.000 1.277 130 D HN -0.274 nan 8.370 nan 0.000 0.538 131 T N 0.513 115.072 114.554 0.008 0.000 2.758 131 T HA 0.472 4.829 4.350 0.012 0.000 0.285 131 T C -0.257 174.446 174.700 0.005 0.000 0.981 131 T CA -0.521 61.581 62.100 0.004 0.000 0.965 131 T CB 0.910 69.781 68.868 0.006 0.000 0.927 131 T HN 0.050 nan 8.240 nan 0.000 0.448 132 V N 5.369 125.280 119.914 -0.005 0.000 2.483 132 V HA 0.525 4.653 4.120 0.012 0.000 0.297 132 V C -0.623 175.461 176.094 -0.017 0.000 1.027 132 V CA -0.952 61.344 62.300 -0.007 0.000 0.855 132 V CB 1.582 33.398 31.823 -0.012 0.000 0.995 132 V HN 0.714 nan 8.190 nan 0.000 0.424 133 I N 3.459 124.016 120.570 -0.022 0.000 2.530 133 I HA 0.414 4.592 4.170 0.012 0.000 0.297 133 I C 0.642 176.736 176.117 -0.039 0.000 1.011 133 I CA -0.691 60.589 61.300 -0.035 0.000 1.107 133 I CB 2.104 40.074 38.000 -0.050 0.000 1.285 133 I HN 0.903 nan 8.210 nan 0.000 0.436 134 E N 4.813 124.990 120.200 -0.039 0.000 2.438 134 E HA 0.018 4.375 4.350 0.012 0.000 0.261 134 E C -0.532 176.038 176.600 -0.050 0.000 1.103 134 E CA -0.383 55.993 56.400 -0.039 0.000 0.959 134 E CB 0.491 30.171 29.700 -0.033 0.000 0.958 134 E HN 0.454 nan 8.360 nan 0.000 0.447 135 E N 1.739 121.909 120.200 -0.049 0.000 2.608 135 E HA 0.007 4.364 4.350 0.012 0.000 0.259 135 E C 0.042 176.607 176.600 -0.058 0.000 0.951 135 E CA 0.760 57.125 56.400 -0.059 0.000 0.945 135 E CB 0.166 29.835 29.700 -0.051 0.000 0.916 135 E HN 0.457 nan 8.360 nan 0.000 0.477 136 M N -0.844 118.713 119.600 -0.072 0.000 2.643 136 M HA 0.387 4.874 4.480 0.012 0.000 0.276 136 M C -1.206 175.050 176.300 -0.073 0.000 1.200 136 M CA -0.929 54.330 55.300 -0.070 0.000 0.863 136 M CB 1.828 34.379 32.600 -0.082 0.000 1.711 136 M HN 0.041 nan 8.290 nan 0.000 0.492 137 S N 1.934 117.604 115.700 -0.050 0.000 2.499 137 S HA 0.684 5.161 4.470 0.012 0.000 0.275 137 S C -0.888 173.671 174.600 -0.068 0.000 1.257 137 S CA -0.597 57.585 58.200 -0.031 0.000 1.050 137 S CB 0.762 63.960 63.200 -0.003 0.000 0.937 137 S HN 0.527 nan 8.310 nan 0.000 0.490 138 L N 5.698 126.871 121.223 -0.083 0.000 2.438 138 L HA 0.565 4.912 4.340 0.012 0.000 0.270 138 L C -2.716 174.125 176.870 -0.047 0.000 0.972 138 L CA -1.883 52.847 54.840 -0.184 0.000 0.831 138 L CB 1.304 43.028 42.059 -0.558 0.000 1.273 138 L HN 0.336 nan 8.230 nan 0.000 0.405 139 P HA 0.669 nan 4.420 nan 0.000 0.271 139 P C -0.414 176.961 177.300 0.124 0.000 1.220 139 P CA 0.008 63.151 63.100 0.071 0.000 0.768 139 P CB 0.919 32.642 31.700 0.039 0.000 0.848 140 G N 1.624 110.566 108.800 0.236 0.000 2.326 140 G HA2 0.040 4.008 3.960 0.012 0.000 0.413 140 G HA3 0.040 4.008 3.960 0.012 0.000 0.413 140 G C -1.354 173.768 174.900 0.371 0.000 1.444 140 G CA -1.144 44.138 45.100 0.303 0.000 1.002 140 G HN 0.464 nan 8.290 nan 0.000 0.649 141 R N 0.061 120.685 120.500 0.208 0.000 2.441 141 R HA 0.560 4.908 4.340 0.012 0.000 0.284 141 R C 0.103 176.378 176.300 -0.041 0.000 1.070 141 R CA -0.121 56.006 56.100 0.046 0.000 1.047 141 R CB 0.947 31.236 30.300 -0.019 0.000 1.016 141 R HN 0.688 nan 8.270 nan 0.000 0.477 142 W N 1.508 122.598 121.300 -0.350 0.000 3.029 142 W HA 0.531 5.191 4.660 0.000 0.000 0.339 142 W C -1.283 175.069 176.519 -0.279 0.000 1.198 142 W CA -1.165 55.848 57.345 -0.554 0.000 1.148 142 W CB 0.825 29.649 29.460 -1.060 0.000 1.451 142 W HN 0.486 nan 8.180 nan 0.000 0.564 143 K N 0.997 121.450 120.400 0.087 0.000 2.469 143 K HA 0.618 4.945 4.320 0.012 0.000 0.254 143 K C -2.989 173.769 176.600 0.264 0.000 0.939 143 K CA -1.902 54.408 56.287 0.038 0.000 0.812 143 K CB 2.409 34.889 32.500 -0.033 0.000 1.301 143 K HN -0.056 nan 8.250 nan 0.000 0.433 144 P HA 0.140 nan 4.420 nan 0.000 0.275 144 P C -1.263 176.115 177.300 0.131 0.000 1.227 144 P CA -0.207 63.040 63.100 0.245 0.000 0.781 144 P CB 0.830 32.650 31.700 0.199 0.000 0.906 145 K N 2.071 122.537 120.400 0.110 0.000 2.533 145 K HA 0.620 4.947 4.320 0.012 0.000 0.272 145 K C -1.445 175.206 176.600 0.085 0.000 0.985 145 K CA -0.789 55.549 56.287 0.084 0.000 0.876 145 K CB 1.740 34.288 32.500 0.080 0.000 1.452 145 K HN 0.322 nan 8.250 nan 0.000 0.439 146 M N 4.006 123.663 119.600 0.095 0.000 2.393 146 M HA 0.481 4.969 4.480 0.012 0.000 0.316 146 M C -0.765 175.648 176.300 0.189 0.000 1.087 146 M CA -0.968 54.414 55.300 0.136 0.000 0.937 146 M CB 1.684 34.362 32.600 0.130 0.000 1.668 146 M HN 0.689 nan 8.290 nan 0.000 0.438 147 I N -0.707 119.979 120.570 0.193 0.000 2.969 147 I HA 1.024 5.201 4.170 0.012 0.000 0.307 147 I C -0.539 175.545 176.117 -0.055 0.000 1.149 147 I CA -0.754 60.620 61.300 0.124 0.000 1.008 147 I CB 2.451 40.472 38.000 0.035 0.000 1.232 147 I HN 0.641 nan 8.210 nan 0.000 0.435 148 G N 0.835 109.400 108.800 -0.392 0.000 2.569 148 G HA2 0.850 4.817 3.960 0.012 0.000 0.300 148 G HA3 0.850 4.817 3.960 0.012 0.000 0.300 148 G C -0.897 173.707 174.900 -0.494 0.000 1.269 148 G CA -0.516 44.015 45.100 -0.949 0.000 0.959 148 G HN 1.163 nan 8.290 nan 0.000 0.478 149 G N -1.031 107.502 108.800 -0.445 0.000 2.677 149 G HA2 0.443 4.410 3.960 0.012 0.000 0.283 149 G HA3 0.443 4.410 3.960 0.012 0.000 0.283 149 G C -1.227 173.557 174.900 -0.193 0.000 1.221 149 G CA -0.655 44.299 45.100 -0.244 0.000 0.851 149 G HN 0.555 nan 8.290 nan 0.000 0.504 150 I N 1.738 122.238 120.570 -0.118 0.000 2.588 150 I HA 0.418 4.596 4.170 0.012 0.000 0.283 150 I C 1.651 177.722 176.117 -0.076 0.000 1.119 150 I CA 1.849 63.101 61.300 -0.080 0.000 1.419 150 I CB 0.455 38.422 38.000 -0.055 0.000 1.394 150 I HN 1.523 nan 8.210 nan 0.000 0.562 151 G N 4.238 113.007 108.800 -0.052 0.000 2.308 151 G HA2 -0.021 3.946 3.960 0.012 0.000 0.221 151 G HA3 -0.021 3.946 3.960 0.012 0.000 0.221 151 G C 0.573 175.457 174.900 -0.026 0.000 1.032 151 G CA 0.040 45.118 45.100 -0.036 0.000 0.623 151 G HN 1.664 nan 8.290 nan 0.000 0.506 152 G N -1.148 107.608 108.800 -0.074 0.000 2.298 152 G HA2 0.434 4.401 3.960 0.012 0.000 0.309 152 G HA3 0.434 4.401 3.960 0.012 0.000 0.309 152 G C -0.823 173.969 174.900 -0.180 0.000 1.279 152 G CA -0.149 44.937 45.100 -0.023 0.000 1.042 152 G HN 1.090 nan 8.290 nan 0.000 0.480 153 F N 0.872 120.822 119.950 0.001 0.000 2.450 153 F HA 0.798 5.332 4.527 0.011 0.000 0.332 153 F C 1.014 176.815 175.800 0.002 0.000 1.093 153 F CA -0.384 57.617 58.000 0.002 0.000 1.003 153 F CB 1.812 40.814 39.000 0.004 0.000 1.151 153 F HN 0.635 nan 8.300 nan 0.000 0.474 154 I N -0.944 119.708 120.570 0.137 0.000 2.892 154 I HA 0.594 4.772 4.170 0.012 0.000 0.306 154 I C -1.263 174.908 176.117 0.090 0.000 1.078 154 I CA -1.234 60.117 61.300 0.085 0.000 1.032 154 I CB 2.232 40.249 38.000 0.029 0.000 1.229 154 I HN 0.380 nan 8.210 nan 0.000 0.435 155 K N 3.345 123.782 120.400 0.062 0.000 2.234 155 K HA 0.589 4.916 4.320 0.012 0.000 0.282 155 K C -0.579 176.035 176.600 0.023 0.000 1.039 155 K CA -0.561 55.757 56.287 0.051 0.000 0.928 155 K CB 1.737 34.263 32.500 0.044 0.000 1.039 155 K HN 0.579 nan 8.250 nan 0.000 0.470 156 V N -0.129 119.800 119.914 0.025 0.000 3.102 156 V HA 0.556 4.683 4.120 0.012 0.000 0.312 156 V C -0.838 175.246 176.094 -0.016 0.000 1.135 156 V CA -1.367 60.931 62.300 -0.004 0.000 1.022 156 V CB 1.945 33.779 31.823 0.018 0.000 1.056 156 V HN 0.670 nan 8.190 nan 0.000 0.436 157 R N 1.801 122.247 120.500 -0.090 0.000 2.207 157 R HA 0.439 4.787 4.340 0.012 0.000 0.334 157 R C -0.485 175.834 176.300 0.031 0.000 1.013 157 R CA -0.354 55.658 56.100 -0.147 0.000 0.858 157 R CB 1.491 31.401 30.300 -0.650 0.000 1.094 157 R HN 0.882 nan 8.270 nan 0.000 0.457 158 Q N 3.605 123.456 119.800 0.086 0.000 2.322 158 Q HA 0.153 4.500 4.340 0.012 0.000 0.256 158 Q C -1.378 174.664 176.000 0.070 0.000 0.960 158 Q CA -0.389 55.479 55.803 0.109 0.000 0.934 158 Q CB 0.626 29.420 28.738 0.094 0.000 1.200 158 Q HN 0.496 nan 8.270 nan 0.000 0.435 159 Y N 2.842 123.211 120.300 0.115 0.000 2.342 159 Y HA 0.285 4.842 4.550 0.012 0.000 0.338 159 Y C -0.281 175.662 175.900 0.073 0.000 0.965 159 Y CA -0.898 57.270 58.100 0.113 0.000 1.159 159 Y CB 1.250 39.764 38.460 0.091 0.000 1.157 159 Y HN 0.585 nan 8.280 nan 0.000 0.486 160 D N 2.062 122.573 120.400 0.186 0.000 2.253 160 D HA 0.141 4.788 4.640 0.012 0.000 0.249 160 D C -0.034 176.334 176.300 0.113 0.000 1.049 160 D CA -0.352 53.721 54.000 0.122 0.000 0.929 160 D CB 1.245 42.092 40.800 0.078 0.000 1.176 160 D HN 0.609 nan 8.370 nan 0.000 0.437 161 Q N 0.174 120.022 119.800 0.081 0.000 2.463 161 Q HA -0.164 4.183 4.340 0.012 0.000 0.299 161 Q C -0.986 175.052 176.000 0.063 0.000 1.353 161 Q CA 0.205 56.045 55.803 0.062 0.000 0.828 161 Q CB -0.626 28.143 28.738 0.053 0.000 1.157 161 Q HN 0.357 nan 8.270 nan 0.000 0.436 162 I N 1.738 122.345 120.570 0.061 0.000 2.365 162 I HA 0.260 4.437 4.170 0.012 0.000 0.291 162 I C 0.980 177.109 176.117 0.020 0.000 1.004 162 I CA -0.423 60.900 61.300 0.038 0.000 1.311 162 I CB 0.960 38.973 38.000 0.022 0.000 1.401 162 I HN 0.229 nan 8.210 nan 0.000 0.491 163 I N 7.201 127.779 120.570 0.012 0.000 2.533 163 I HA 0.236 4.413 4.170 0.012 0.000 0.284 163 I C 0.139 176.255 176.117 -0.001 0.000 1.109 163 I CA 0.285 61.590 61.300 0.008 0.000 1.412 163 I CB 0.646 38.651 38.000 0.008 0.000 1.396 163 I HN 0.449 nan 8.210 nan 0.000 0.543 164 I N 6.297 126.869 120.570 0.004 0.000 2.656 164 I HA 0.310 4.487 4.170 0.012 0.000 0.292 164 I C -0.843 175.281 176.117 0.012 0.000 1.144 164 I CA -0.430 60.870 61.300 0.001 0.000 1.038 164 I CB 2.128 40.126 38.000 -0.003 0.000 1.244 164 I HN 0.634 nan 8.210 nan 0.000 0.420 165 E N 7.932 128.139 120.200 0.012 0.000 2.156 165 E HA 0.504 4.862 4.350 0.012 0.000 0.279 165 E C -1.540 175.079 176.600 0.032 0.000 0.965 165 E CA -0.653 55.762 56.400 0.024 0.000 0.789 165 E CB 1.405 31.113 29.700 0.014 0.000 1.098 165 E HN 0.575 nan 8.360 nan 0.000 0.397 166 I N 3.979 124.584 120.570 0.059 0.000 2.420 166 I HA 0.304 4.482 4.170 0.012 0.000 0.282 166 I C 0.276 176.447 176.117 0.091 0.000 1.019 166 I CA -0.455 60.877 61.300 0.053 0.000 1.130 166 I CB 1.664 39.684 38.000 0.034 0.000 1.262 166 I HN 0.801 nan 8.210 nan 0.000 0.454 167 A N 4.750 127.614 122.820 0.072 0.000 2.783 167 A HA -0.104 4.224 4.320 0.012 0.000 0.292 167 A C 1.503 179.184 177.584 0.163 0.000 1.495 167 A CA 1.055 53.150 52.037 0.097 0.000 0.787 167 A CB -1.830 17.218 19.000 0.079 0.000 1.017 167 A HN 1.837 nan 8.150 nan 0.000 0.516 168 G N -2.487 106.371 108.800 0.096 0.000 2.176 168 G HA2 -0.265 3.702 3.960 0.012 0.000 0.253 168 G HA3 -0.265 3.702 3.960 0.012 0.000 0.253 168 G C -0.047 174.816 174.900 -0.061 0.000 0.979 168 G CA 0.665 45.780 45.100 0.024 0.000 0.641 168 G HN 1.549 nan 8.290 nan 0.000 0.530 169 H N 0.271 119.342 119.070 0.000 0.000 2.457 169 H HA 0.408 4.971 4.556 0.012 0.000 0.335 169 H C -0.181 175.147 175.328 0.000 0.000 1.115 169 H CA -0.633 55.416 56.048 0.001 0.000 1.219 169 H CB 1.569 31.331 29.762 0.001 0.000 1.471 169 H HN -0.049 nan 8.280 nan 0.000 0.491 170 K N 1.830 122.276 120.400 0.078 0.000 2.205 170 K HA 0.525 4.852 4.320 0.012 0.000 0.279 170 K C -0.665 175.968 176.600 0.054 0.000 1.027 170 K CA -0.337 55.979 56.287 0.048 0.000 0.932 170 K CB 1.283 33.795 32.500 0.021 0.000 1.032 170 K HN 0.763 nan 8.250 nan 0.000 0.466 171 A N 4.270 127.114 122.820 0.039 0.000 2.454 171 A HA 0.763 5.090 4.320 0.012 0.000 0.302 171 A C -0.939 176.660 177.584 0.025 0.000 1.079 171 A CA -0.790 51.266 52.037 0.032 0.000 0.731 171 A CB 1.035 20.052 19.000 0.029 0.000 1.299 171 A HN 0.652 nan 8.150 nan 0.000 0.413 172 I N 1.432 122.017 120.570 0.024 0.000 2.503 172 I HA 0.620 4.797 4.170 0.012 0.000 0.282 172 I C 0.372 176.506 176.117 0.028 0.000 1.059 172 I CA -0.144 61.171 61.300 0.025 0.000 1.081 172 I CB 1.759 39.773 38.000 0.024 0.000 1.210 172 I HN 0.953 nan 8.210 nan 0.000 0.450 173 G N 3.287 112.107 108.800 0.033 0.000 2.494 173 G HA2 0.365 4.332 3.960 0.012 0.000 0.308 173 G HA3 0.365 4.332 3.960 0.012 0.000 0.308 173 G C -1.261 173.668 174.900 0.050 0.000 1.263 173 G CA -0.410 44.712 45.100 0.038 0.000 0.840 173 G HN 0.242 nan 8.290 nan 0.000 0.479 174 T N 0.570 115.156 114.554 0.053 0.000 2.794 174 T HA 0.518 4.876 4.350 0.012 0.000 0.296 174 T C -0.238 174.503 174.700 0.069 0.000 0.949 174 T CA 0.008 62.151 62.100 0.072 0.000 1.101 174 T CB 1.230 70.137 68.868 0.065 0.000 0.905 174 T HN 0.508 nan 8.240 nan 0.000 0.516 175 V N 5.421 125.392 119.914 0.095 0.000 2.487 175 V HA 0.420 4.547 4.120 0.012 0.000 0.298 175 V C -0.157 176.016 176.094 0.131 0.000 1.028 175 V CA -0.921 61.424 62.300 0.076 0.000 0.860 175 V CB 1.544 33.380 31.823 0.021 0.000 0.991 175 V HN 0.726 nan 8.190 nan 0.000 0.427 176 L N 5.187 126.462 121.223 0.087 0.000 2.275 176 L HA 0.636 4.983 4.340 0.012 0.000 0.288 176 L C -0.543 176.363 176.870 0.061 0.000 1.046 176 L CA -0.675 54.221 54.840 0.093 0.000 0.805 176 L CB 1.599 43.692 42.059 0.057 0.000 1.193 176 L HN 0.337 nan 8.230 nan 0.000 0.426 177 V N 2.519 122.477 119.914 0.074 0.000 2.448 177 V HA 0.926 5.053 4.120 0.012 0.000 0.295 177 V C 0.431 176.505 176.094 -0.033 0.000 1.025 177 V CA -0.167 62.137 62.300 0.007 0.000 0.859 177 V CB 1.229 33.057 31.823 0.009 0.000 0.988 177 V HN 1.025 nan 8.190 nan 0.000 0.431 178 G N 5.968 114.744 108.800 -0.040 0.000 2.341 178 G HA2 0.513 4.481 3.960 0.012 0.000 0.299 178 G HA3 0.513 4.481 3.960 0.012 0.000 0.299 178 G C -3.545 171.334 174.900 -0.035 0.000 1.274 178 G CA -0.684 44.389 45.100 -0.045 0.000 0.853 178 G HN 0.421 nan 8.290 nan 0.000 0.493 179 P HA 0.518 nan 4.420 nan 0.000 0.293 179 P C -0.745 176.542 177.300 -0.022 0.000 1.300 179 P CA -0.088 62.998 63.100 -0.023 0.000 0.792 179 P CB 1.795 33.484 31.700 -0.018 0.000 0.925 180 T N 2.973 117.514 114.554 -0.023 0.000 3.012 180 T HA 0.416 4.774 4.350 0.012 0.000 0.330 180 T C -2.333 172.354 174.700 -0.021 0.000 1.321 180 T CA -1.810 60.277 62.100 -0.023 0.000 1.067 180 T CB 1.474 70.326 68.868 -0.025 0.000 1.235 180 T HN 0.047 nan 8.240 nan 0.000 0.479 181 P HA 0.188 nan 4.420 nan 0.000 0.229 181 P C -0.095 177.195 177.300 -0.018 0.000 1.160 181 P CA 0.346 63.435 63.100 -0.017 0.000 0.777 181 P CB 0.217 31.907 31.700 -0.016 0.000 0.814 182 V N 0.656 120.558 119.914 -0.020 0.000 2.668 182 V HA 0.238 4.365 4.120 0.012 0.000 0.304 182 V C -0.424 175.657 176.094 -0.022 0.000 1.071 182 V CA -1.032 61.256 62.300 -0.020 0.000 0.894 182 V CB 1.812 33.623 31.823 -0.020 0.000 1.008 182 V HN -0.100 nan 8.190 nan 0.000 0.425 183 N N 4.801 123.489 118.700 -0.021 0.000 2.475 183 N HA 0.384 5.131 4.740 0.012 0.000 0.267 183 N C -0.764 174.734 175.510 -0.020 0.000 1.169 183 N CA -0.098 52.939 53.050 -0.022 0.000 0.947 183 N CB 1.142 39.615 38.487 -0.022 0.000 1.061 183 N HN 0.442 nan 8.380 nan 0.000 0.466 184 I N 3.381 123.939 120.570 -0.020 0.000 2.465 184 I HA 0.338 4.516 4.170 0.012 0.000 0.291 184 I C -0.121 175.986 176.117 -0.016 0.000 1.014 184 I CA -0.659 60.629 61.300 -0.019 0.000 1.093 184 I CB 1.696 39.682 38.000 -0.022 0.000 1.267 184 I HN 0.206 nan 8.210 nan 0.000 0.431 185 I N 5.409 125.969 120.570 -0.016 0.000 2.306 185 I HA 0.399 4.576 4.170 0.012 0.000 0.288 185 I C 0.876 176.985 176.117 -0.014 0.000 1.036 185 I CA -0.081 61.211 61.300 -0.013 0.000 1.221 185 I CB 0.573 38.566 38.000 -0.013 0.000 1.385 185 I HN 0.601 nan 8.210 nan 0.000 0.472 186 G N 5.676 114.469 108.800 -0.010 0.000 2.557 186 G HA2 0.397 4.364 3.960 0.012 0.000 0.302 186 G HA3 0.397 4.364 3.960 0.012 0.000 0.302 186 G C 0.847 175.743 174.900 -0.007 0.000 1.311 186 G CA -0.533 44.561 45.100 -0.010 0.000 1.030 186 G HN 0.552 nan 8.290 nan 0.000 0.509 187 R N 0.135 120.631 120.500 -0.006 0.000 2.152 187 R HA -0.118 4.229 4.340 0.012 0.000 0.232 187 R C 2.380 178.680 176.300 0.000 0.000 1.117 187 R CA 1.303 57.400 56.100 -0.004 0.000 0.981 187 R CB -0.156 30.142 30.300 -0.003 0.000 0.870 187 R HN 0.698 nan 8.270 nan 0.000 0.451 188 N N 1.338 120.041 118.700 0.005 0.000 2.205 188 N HA -0.197 4.551 4.740 0.012 0.000 0.186 188 N C 1.501 177.017 175.510 0.009 0.000 1.015 188 N CA 1.489 54.545 53.050 0.010 0.000 0.862 188 N CB -0.224 38.272 38.487 0.015 0.000 0.986 188 N HN 0.303 nan 8.380 nan 0.000 0.429 189 L N -0.278 120.949 121.223 0.006 0.000 2.470 189 L HA 0.221 4.568 4.340 0.012 0.000 0.219 189 L C 2.430 179.299 176.870 -0.002 0.000 1.071 189 L CA -0.018 54.826 54.840 0.006 0.000 0.850 189 L CB -0.154 41.909 42.059 0.007 0.000 1.040 189 L HN -0.019 nan 8.230 nan 0.000 0.475 190 L N 0.323 121.540 121.223 -0.009 0.000 2.079 190 L HA -0.192 4.155 4.340 0.012 0.000 0.210 190 L C 2.852 179.711 176.870 -0.018 0.000 1.081 190 L CA 2.012 56.840 54.840 -0.020 0.000 0.752 190 L CB -1.014 41.032 42.059 -0.022 0.000 0.896 190 L HN 0.446 nan 8.230 nan 0.000 0.433 191 T N -3.350 111.199 114.554 -0.008 0.000 2.788 191 T HA -0.230 4.127 4.350 0.012 0.000 0.268 191 T C 1.772 176.473 174.700 0.000 0.000 1.044 191 T CA 1.022 63.120 62.100 -0.004 0.000 1.139 191 T CB -0.320 68.549 68.868 0.001 0.000 0.867 191 T HN 0.378 nan 8.240 nan 0.000 0.454 192 Q N 0.998 120.801 119.800 0.005 0.000 2.124 192 Q HA 0.028 4.375 4.340 0.012 0.000 0.202 192 Q C 2.417 178.430 176.000 0.020 0.000 0.977 192 Q CA 1.547 57.359 55.803 0.015 0.000 0.850 192 Q CB -0.455 28.295 28.738 0.020 0.000 0.901 192 Q HN 0.858 nan 8.270 nan 0.000 0.429 193 I N -3.957 116.616 120.570 0.004 0.000 3.793 193 I HA 0.331 4.509 4.170 0.012 0.000 0.315 193 I C 0.830 176.919 176.117 -0.046 0.000 1.275 193 I CA 0.598 61.892 61.300 -0.009 0.000 1.214 193 I CB 0.022 37.983 38.000 -0.064 0.000 1.018 193 I HN 0.162 nan 8.210 nan 0.000 0.439 194 G N 1.709 110.493 108.800 -0.025 0.000 2.137 194 G HA2 -0.201 3.767 3.960 0.012 0.000 0.237 194 G HA3 -0.201 3.767 3.960 0.012 0.000 0.237 194 G C 0.319 175.195 174.900 -0.041 0.000 1.002 194 G CA 0.014 45.100 45.100 -0.024 0.000 0.702 194 G HN 0.940 nan 8.290 nan 0.000 0.515 195 A N 0.107 122.897 122.820 -0.051 0.000 2.388 195 A HA 0.842 5.169 4.320 0.012 0.000 0.257 195 A C 0.782 178.349 177.584 -0.027 0.000 1.095 195 A CA 1.059 53.066 52.037 -0.051 0.000 0.791 195 A CB 0.574 19.540 19.000 -0.057 0.000 1.029 195 A HN 1.874 nan 8.150 nan 0.000 0.489 196 T N 0.011 114.552 114.554 -0.022 0.000 2.906 196 T HA 0.660 5.017 4.350 0.012 0.000 0.295 196 T C -0.514 174.188 174.700 0.003 0.000 1.075 196 T CA -0.722 61.374 62.100 -0.008 0.000 1.005 196 T CB 0.848 69.711 68.868 -0.008 0.000 1.136 196 T HN 0.440 nan 8.240 nan 0.000 0.498 197 L N 2.234 123.471 121.223 0.024 0.000 2.312 197 L HA 0.553 4.900 4.340 0.012 0.000 0.281 197 L C 0.085 177.004 176.870 0.082 0.000 1.070 197 L CA -0.791 54.084 54.840 0.058 0.000 0.805 197 L CB 0.903 43.014 42.059 0.086 0.000 1.174 197 L HN 0.694 nan 8.230 nan 0.000 0.434 198 N N 3.457 122.220 118.700 0.105 0.000 2.235 198 N HA 0.638 5.386 4.740 0.012 0.000 0.293 198 N C -1.244 174.374 175.510 0.180 0.000 1.083 198 N CA -0.323 52.763 53.050 0.060 0.000 0.801 198 N CB 2.896 41.387 38.487 0.007 0.000 1.559 198 N HN 0.390 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.935 119.950 -0.026 0.000 2.286 199 F HA 0.000 4.534 4.527 0.012 0.000 0.279 199 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 199 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574