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 1zsf_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK 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 63.121 63.100 0.035 0.000 0.800 101 P CB 0.000 31.723 31.700 0.039 0.000 0.726 102 Q N 0.236 120.053 119.800 0.028 0.000 2.257 102 Q HA 0.647 4.988 4.340 0.001 0.000 0.255 102 Q C -0.718 175.303 176.000 0.036 0.000 0.920 102 Q CA -0.539 55.282 55.803 0.029 0.000 0.927 102 Q CB 0.697 29.458 28.738 0.037 0.000 1.229 102 Q HN 0.277 nan 8.270 nan 0.000 0.433 103 I N 3.517 124.105 120.570 0.030 0.000 2.410 103 I HA 0.237 4.407 4.170 0.001 0.000 0.286 103 I C 0.479 176.618 176.117 0.037 0.000 1.009 103 I CA -0.716 60.605 61.300 0.036 0.000 1.111 103 I CB 1.737 39.747 38.000 0.017 0.000 1.262 103 I HN 0.657 nan 8.210 nan 0.000 0.443 104 T N 3.442 118.045 114.554 0.081 0.000 2.788 104 T HA 0.482 4.833 4.350 0.001 0.000 0.280 104 T C 0.401 175.092 174.700 -0.014 0.000 0.984 104 T CA -0.495 61.645 62.100 0.068 0.000 0.972 104 T CB 1.350 70.394 68.868 0.293 0.000 1.039 104 T HN 0.502 nan 8.240 nan 0.000 0.530 105 L N -0.224 120.860 121.223 -0.232 0.000 3.202 105 L HA 0.330 4.671 4.340 0.001 0.000 0.278 105 L C 0.855 177.570 176.870 -0.257 0.000 1.268 105 L CA -0.581 54.124 54.840 -0.225 0.000 1.034 105 L CB -0.109 41.793 42.059 -0.261 0.000 1.407 105 L HN 0.768 nan 8.230 nan 0.000 0.581 106 W N 0.311 121.608 121.300 -0.006 0.000 2.425 106 W HA -0.026 4.634 4.660 0.001 0.000 0.277 106 W C 1.138 177.653 176.519 -0.007 0.000 1.231 106 W CA 0.308 57.650 57.345 -0.006 0.000 1.248 106 W CB 0.070 29.528 29.460 -0.003 0.000 1.117 106 W HN 0.168 nan 8.180 nan 0.000 0.568 107 Q N 0.081 119.987 119.800 0.177 0.000 2.433 107 Q HA 0.369 4.710 4.340 0.001 0.000 0.279 107 Q C -0.218 175.807 176.000 0.043 0.000 1.105 107 Q CA -1.198 54.663 55.803 0.097 0.000 0.815 107 Q CB 1.535 30.330 28.738 0.095 0.000 1.403 107 Q HN -0.015 nan 8.270 nan 0.000 0.435 108 R N 2.026 122.540 120.500 0.023 0.000 2.537 108 R HA 0.041 4.381 4.340 0.001 0.000 0.281 108 R C -1.861 174.443 176.300 0.007 0.000 0.988 108 R CA -0.728 55.374 56.100 0.004 0.000 1.077 108 R CB -0.300 30.000 30.300 0.001 0.000 0.932 108 R HN 0.263 nan 8.270 nan 0.000 0.409 109 P HA 0.062 nan 4.420 nan 0.000 0.237 109 P C -0.617 176.682 177.300 -0.002 0.000 1.788 109 P CA 0.166 63.265 63.100 -0.002 0.000 1.061 109 P CB 0.084 31.775 31.700 -0.014 0.000 1.967 110 L N 2.819 124.044 121.223 0.003 0.000 2.331 110 L HA 0.438 4.778 4.340 0.001 0.000 0.278 110 L C 0.942 177.814 176.870 0.004 0.000 1.106 110 L CA -0.713 54.128 54.840 0.002 0.000 0.824 110 L CB 1.235 43.297 42.059 0.004 0.000 1.142 110 L HN 0.103 nan 8.230 nan 0.000 0.443 111 V N -0.593 119.321 119.914 0.001 0.000 3.040 111 V HA 0.622 4.742 4.120 0.001 0.000 0.312 111 V C 0.049 176.145 176.094 0.003 0.000 1.115 111 V CA -0.771 61.532 62.300 0.004 0.000 0.998 111 V CB 1.888 33.713 31.823 0.003 0.000 1.042 111 V HN 0.766 nan 8.190 nan 0.000 0.433 112 T N 2.388 116.947 114.554 0.008 0.000 2.761 112 T HA 0.652 5.003 4.350 0.001 0.000 0.296 112 T C -0.003 174.701 174.700 0.007 0.000 0.934 112 T CA -0.194 61.910 62.100 0.006 0.000 1.091 112 T CB 0.137 69.011 68.868 0.009 0.000 0.896 112 T HN 1.269 nan 8.240 nan 0.000 0.515 113 I N -0.316 120.254 120.570 0.001 0.000 2.562 113 I HA 0.723 4.893 4.170 0.001 0.000 0.301 113 I C -0.469 175.647 176.117 -0.003 0.000 1.003 113 I CA -1.404 59.897 61.300 0.001 0.000 1.127 113 I CB 2.148 40.144 38.000 -0.007 0.000 1.304 113 I HN 0.540 nan 8.210 nan 0.000 0.446 114 K N 6.116 126.515 120.400 -0.000 0.000 2.244 114 K HA 0.730 5.051 4.320 0.001 0.000 0.260 114 K C -1.689 174.904 176.600 -0.012 0.000 0.951 114 K CA -0.746 55.537 56.287 -0.006 0.000 0.826 114 K CB 2.132 34.631 32.500 -0.002 0.000 1.108 114 K HN 0.859 nan 8.250 nan 0.000 0.433 115 I N 2.438 122.995 120.570 -0.022 0.000 2.722 115 I HA 0.292 4.463 4.170 0.001 0.000 0.292 115 I C 0.052 176.146 176.117 -0.038 0.000 1.267 115 I CA -0.063 61.218 61.300 -0.032 0.000 1.036 115 I CB 1.897 39.869 38.000 -0.047 0.000 1.281 115 I HN 0.890 nan 8.210 nan 0.000 0.423 116 G N 4.717 113.496 108.800 -0.034 0.000 2.356 116 G HA2 -0.085 3.875 3.960 0.001 0.000 0.296 116 G HA3 -0.085 3.875 3.960 0.001 0.000 0.296 116 G C 1.026 175.915 174.900 -0.019 0.000 1.022 116 G CA 0.751 45.834 45.100 -0.029 0.000 0.961 116 G HN 2.097 nan 8.290 nan 0.000 0.510 117 G N -2.174 106.618 108.800 -0.013 0.000 2.179 117 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 117 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 117 G C 0.266 175.159 174.900 -0.011 0.000 0.977 117 G CA 1.162 46.257 45.100 -0.009 0.000 0.641 117 G HN 1.209 nan 8.290 nan 0.000 0.533 118 Q N -0.590 119.200 119.800 -0.017 0.000 2.297 118 Q HA 0.767 5.107 4.340 0.001 0.000 0.268 118 Q C -0.199 175.791 176.000 -0.017 0.000 1.045 118 Q CA -0.879 54.913 55.803 -0.018 0.000 0.861 118 Q CB 2.002 30.724 28.738 -0.026 0.000 1.344 118 Q HN 0.292 nan 8.270 nan 0.000 0.452 119 L N 1.778 122.992 121.223 -0.015 0.000 2.296 119 L HA 0.559 4.900 4.340 0.001 0.000 0.286 119 L C -0.499 176.362 176.870 -0.015 0.000 1.023 119 L CA -0.468 54.365 54.840 -0.012 0.000 0.812 119 L CB 1.049 43.104 42.059 -0.008 0.000 1.223 119 L HN 0.472 nan 8.230 nan 0.000 0.421 120 K N 1.673 122.064 120.400 -0.015 0.000 2.466 120 K HA 0.505 4.826 4.320 0.001 0.000 0.260 120 K C -1.263 175.330 176.600 -0.012 0.000 1.011 120 K CA -0.870 55.407 56.287 -0.017 0.000 0.871 120 K CB 2.288 34.773 32.500 -0.025 0.000 1.404 120 K HN 0.359 nan 8.250 nan 0.000 0.450 121 E N 0.465 120.657 120.200 -0.012 0.000 2.156 121 E HA 0.591 4.942 4.350 0.001 0.000 0.279 121 E C -1.469 175.124 176.600 -0.012 0.000 0.965 121 E CA -0.586 55.809 56.400 -0.009 0.000 0.789 121 E CB 1.531 31.227 29.700 -0.007 0.000 1.098 121 E HN 0.560 nan 8.360 nan 0.000 0.397 122 A N 3.392 126.206 122.820 -0.010 0.000 2.454 122 A HA 0.562 4.882 4.320 0.001 0.000 0.302 122 A C -1.625 175.952 177.584 -0.012 0.000 1.079 122 A CA -0.758 51.271 52.037 -0.013 0.000 0.731 122 A CB 1.147 20.138 19.000 -0.015 0.000 1.299 122 A HN 0.536 nan 8.150 nan 0.000 0.413 123 L N 1.972 123.187 121.223 -0.014 0.000 2.264 123 L HA 0.552 4.892 4.340 0.001 0.000 0.289 123 L C -1.043 175.817 176.870 -0.016 0.000 1.044 123 L CA -0.510 54.322 54.840 -0.014 0.000 0.807 123 L CB 0.739 42.790 42.059 -0.015 0.000 1.192 123 L HN 0.516 nan 8.230 nan 0.000 0.425 124 L N 5.268 126.481 121.223 -0.017 0.000 2.456 124 L HA 0.268 4.608 4.340 0.001 0.000 0.277 124 L C -0.218 176.639 176.870 -0.022 0.000 1.124 124 L CA 0.524 55.352 54.840 -0.021 0.000 0.880 124 L CB -0.159 41.886 42.059 -0.023 0.000 1.192 124 L HN 0.614 nan 8.230 nan 0.000 0.463 125 D N 1.464 121.852 120.400 -0.020 0.000 2.454 125 D HA 0.162 4.802 4.640 0.001 0.000 0.247 125 D C 1.111 177.400 176.300 -0.018 0.000 1.129 125 D CA -0.172 53.815 54.000 -0.020 0.000 0.877 125 D CB 1.270 42.060 40.800 -0.017 0.000 1.082 125 D HN 0.609 nan 8.370 nan 0.000 0.537 126 T N -0.135 114.405 114.554 -0.022 0.000 3.072 126 T HA 0.049 4.399 4.350 0.001 0.000 0.266 126 T C 1.674 176.364 174.700 -0.016 0.000 1.127 126 T CA 0.624 62.713 62.100 -0.018 0.000 1.107 126 T CB 0.101 68.957 68.868 -0.021 0.000 0.910 126 T HN 0.309 nan 8.240 nan 0.000 0.513 127 G N 0.647 109.436 108.800 -0.018 0.000 2.985 127 G HA2 0.491 4.451 3.960 0.001 0.000 0.209 127 G HA3 0.491 4.451 3.960 0.001 0.000 0.209 127 G C 0.452 175.348 174.900 -0.008 0.000 1.165 127 G CA 0.022 45.112 45.100 -0.015 0.000 0.776 127 G HN 0.797 nan 8.290 nan 0.000 0.541 128 A N 0.548 123.364 122.820 -0.006 0.000 2.260 128 A HA 0.522 4.842 4.320 0.001 0.000 0.314 128 A C 0.723 178.309 177.584 0.003 0.000 1.257 128 A CA -0.494 51.543 52.037 -0.001 0.000 0.871 128 A CB 0.813 19.812 19.000 -0.002 0.000 1.166 128 A HN 0.058 nan 8.150 nan 0.000 0.522 129 D N 1.048 121.453 120.400 0.008 0.000 2.144 129 D HA -0.063 4.577 4.640 0.001 0.000 0.200 129 D C -0.062 176.245 176.300 0.013 0.000 0.978 129 D CA 1.501 55.508 54.000 0.010 0.000 0.833 129 D CB 0.200 41.008 40.800 0.014 0.000 0.961 129 D HN 0.626 nan 8.370 nan 0.000 0.470 130 D N -0.032 120.377 120.400 0.015 0.000 2.299 130 D HA 0.217 4.857 4.640 0.001 0.000 0.243 130 D C -0.259 176.049 176.300 0.013 0.000 0.982 130 D CA -0.295 53.716 54.000 0.019 0.000 0.924 130 D CB 1.592 42.408 40.800 0.027 0.000 1.238 130 D HN -0.242 nan 8.370 nan 0.000 0.484 131 T N 0.664 115.226 114.554 0.013 0.000 2.761 131 T HA 0.381 4.731 4.350 0.001 0.000 0.296 131 T C 0.051 174.754 174.700 0.005 0.000 0.934 131 T CA -0.411 61.692 62.100 0.006 0.000 1.091 131 T CB 0.570 69.441 68.868 0.004 0.000 0.896 131 T HN 0.076 nan 8.240 nan 0.000 0.515 132 V N 5.089 125.000 119.914 -0.005 0.000 2.482 132 V HA 0.424 4.544 4.120 0.001 0.000 0.295 132 V C -0.753 175.325 176.094 -0.027 0.000 1.026 132 V CA -1.018 61.275 62.300 -0.011 0.000 0.856 132 V CB 1.473 33.292 31.823 -0.006 0.000 1.001 132 V HN 0.556 nan 8.190 nan 0.000 0.424 133 L N 4.260 125.458 121.223 -0.042 0.000 2.334 133 L HA 0.559 4.900 4.340 0.001 0.000 0.275 133 L C 0.762 177.594 176.870 -0.062 0.000 1.036 133 L CA -0.294 54.512 54.840 -0.057 0.000 0.807 133 L CB 1.607 43.616 42.059 -0.083 0.000 1.231 133 L HN 0.802 nan 8.230 nan 0.000 0.438 134 E N 0.651 120.816 120.200 -0.058 0.000 2.410 134 E HA 0.058 4.408 4.350 0.001 0.000 0.255 134 E C -0.447 176.108 176.600 -0.076 0.000 1.194 134 E CA -0.735 55.630 56.400 -0.059 0.000 0.955 134 E CB 0.383 30.053 29.700 -0.049 0.000 0.988 134 E HN 0.319 nan 8.360 nan 0.000 0.461 135 E N 1.006 121.162 120.200 -0.073 0.000 2.558 135 E HA -0.004 4.346 4.350 0.001 0.000 0.255 135 E C -0.528 176.022 176.600 -0.084 0.000 0.968 135 E CA 0.705 57.054 56.400 -0.084 0.000 0.939 135 E CB 0.029 29.686 29.700 -0.071 0.000 0.921 135 E HN 0.512 nan 8.360 nan 0.000 0.477 136 M N 1.527 121.064 119.600 -0.105 0.000 2.520 136 M HA 0.354 4.835 4.480 0.001 0.000 0.280 136 M C -0.724 175.517 176.300 -0.099 0.000 1.232 136 M CA -0.867 54.375 55.300 -0.098 0.000 0.892 136 M CB 1.846 34.378 32.600 -0.112 0.000 1.728 136 M HN 0.231 nan 8.290 nan 0.000 0.475 137 S N 3.403 119.063 115.700 -0.067 0.000 2.465 137 S HA 0.350 4.820 4.470 0.001 0.000 0.307 137 S C -0.639 173.923 174.600 -0.063 0.000 1.187 137 S CA -0.409 57.765 58.200 -0.043 0.000 1.141 137 S CB -0.171 63.016 63.200 -0.022 0.000 1.108 137 S HN 0.647 nan 8.310 nan 0.000 0.525 138 L N 6.439 127.620 121.223 -0.071 0.000 2.356 138 L HA 0.659 4.999 4.340 0.001 0.000 0.277 138 L C -2.271 174.668 176.870 0.114 0.000 0.996 138 L CA -1.725 53.053 54.840 -0.103 0.000 0.822 138 L CB 1.940 43.695 42.059 -0.506 0.000 1.256 138 L HN 0.598 nan 8.230 nan 0.000 0.413 139 P HA 0.663 nan 4.420 nan 0.000 0.284 139 P C -0.177 177.297 177.300 0.289 0.000 1.258 139 P CA 0.053 63.262 63.100 0.182 0.000 0.824 139 P CB 1.900 33.663 31.700 0.106 0.000 1.038 140 G N 0.873 109.812 108.800 0.232 0.000 2.466 140 G HA2 -0.039 3.921 3.960 0.001 0.000 0.316 140 G HA3 -0.039 3.921 3.960 0.001 0.000 0.316 140 G C -0.883 174.102 174.900 0.141 0.000 1.270 140 G CA -0.432 44.774 45.100 0.176 0.000 0.982 140 G HN 0.945 nan 8.290 nan 0.000 0.506 141 R N 0.019 120.537 120.500 0.031 0.000 2.457 141 R HA 0.740 5.080 4.340 0.001 0.000 0.284 141 R C 0.341 176.536 176.300 -0.176 0.000 1.024 141 R CA -0.265 55.773 56.100 -0.103 0.000 1.025 141 R CB 1.002 31.228 30.300 -0.125 0.000 1.063 141 R HN 1.323 nan 8.270 nan 0.000 0.493 142 W N 0.768 121.848 121.300 -0.367 0.000 3.018 142 W HA 0.586 5.246 4.660 0.001 0.000 0.352 142 W C -1.762 174.621 176.519 -0.227 0.000 1.230 142 W CA -1.287 55.778 57.345 -0.467 0.000 1.162 142 W CB 1.006 29.937 29.460 -0.882 0.000 1.483 142 W HN 0.507 nan 8.180 nan 0.000 0.584 143 K N 1.269 121.767 120.400 0.164 0.000 2.482 143 K HA 0.427 4.747 4.320 0.001 0.000 0.251 143 K C -2.596 174.228 176.600 0.373 0.000 0.936 143 K CA -1.701 54.614 56.287 0.047 0.000 0.791 143 K CB 2.902 35.393 32.500 -0.016 0.000 1.213 143 K HN -0.104 nan 8.250 nan 0.000 0.428 144 P HA -0.022 nan 4.420 nan 0.000 0.269 144 P C -1.349 176.072 177.300 0.201 0.000 1.205 144 P CA 0.095 63.412 63.100 0.362 0.000 0.780 144 P CB 0.484 32.321 31.700 0.228 0.000 0.858 145 K N 1.097 121.598 120.400 0.168 0.000 2.587 145 K HA 0.625 4.946 4.320 0.001 0.000 0.276 145 K C -1.736 174.933 176.600 0.115 0.000 0.956 145 K CA -0.532 55.828 56.287 0.121 0.000 0.857 145 K CB 1.399 33.969 32.500 0.115 0.000 1.431 145 K HN 0.347 nan 8.250 nan 0.000 0.420 146 M N 5.253 124.915 119.600 0.104 0.000 2.326 146 M HA 0.581 5.062 4.480 0.001 0.000 0.306 146 M C -1.252 175.118 176.300 0.116 0.000 1.054 146 M CA -0.818 54.563 55.300 0.135 0.000 0.922 146 M CB 1.288 33.972 32.600 0.140 0.000 1.632 146 M HN 0.643 nan 8.290 nan 0.000 0.436 147 I N 0.287 120.941 120.570 0.140 0.000 2.934 147 I HA 1.037 5.208 4.170 0.001 0.000 0.306 147 I C -0.689 175.511 176.117 0.137 0.000 1.110 147 I CA -0.861 60.503 61.300 0.107 0.000 1.019 147 I CB 2.380 40.424 38.000 0.074 0.000 1.227 147 I HN 0.679 nan 8.210 nan 0.000 0.434 148 G N 1.160 110.020 108.800 0.099 0.000 2.571 148 G HA2 0.768 4.729 3.960 0.001 0.000 0.304 148 G HA3 0.768 4.729 3.960 0.001 0.000 0.304 148 G C -0.926 174.012 174.900 0.063 0.000 1.314 148 G CA -0.518 44.646 45.100 0.107 0.000 0.975 148 G HN 1.126 nan 8.290 nan 0.000 0.485 149 G N -0.410 108.424 108.800 0.056 0.000 3.058 149 G HA2 0.514 4.474 3.960 0.001 0.000 0.282 149 G HA3 0.514 4.474 3.960 0.001 0.000 0.282 149 G C -0.594 174.324 174.900 0.030 0.000 1.248 149 G CA -0.906 44.213 45.100 0.032 0.000 0.822 149 G HN 0.634 nan 8.290 nan 0.000 0.579 150 I N 1.528 122.108 120.570 0.016 0.000 2.710 150 I HA 0.256 4.426 4.170 0.001 0.000 0.286 150 I C 1.628 177.754 176.117 0.014 0.000 1.181 150 I CA 2.319 63.627 61.300 0.013 0.000 1.430 150 I CB 0.650 38.652 38.000 0.003 0.000 1.367 150 I HN 1.165 nan 8.210 nan 0.000 0.577 151 G N 4.161 112.974 108.800 0.020 0.000 2.279 151 G HA2 -0.126 3.835 3.960 0.001 0.000 0.223 151 G HA3 -0.126 3.835 3.960 0.001 0.000 0.223 151 G C 0.486 175.409 174.900 0.039 0.000 1.015 151 G CA 0.002 45.112 45.100 0.017 0.000 0.621 151 G HN 1.452 nan 8.290 nan 0.000 0.506 152 G N -0.835 108.007 108.800 0.069 0.000 2.292 152 G HA2 0.559 4.520 3.960 0.001 0.000 0.194 152 G HA3 0.559 4.520 3.960 0.001 0.000 0.194 152 G C -0.488 174.537 174.900 0.209 0.000 1.329 152 G CA 0.046 45.241 45.100 0.159 0.000 1.100 152 G HN 1.815 nan 8.290 nan 0.000 0.470 153 F N 0.241 120.192 119.950 0.002 0.000 2.563 153 F HA 0.893 5.421 4.527 0.001 0.000 0.316 153 F C -0.148 175.654 175.800 0.003 0.000 1.076 153 F CA -1.387 56.615 58.000 0.004 0.000 0.921 153 F CB 1.757 40.760 39.000 0.006 0.000 1.209 153 F HN 0.768 nan 8.300 nan 0.000 0.462 154 I N -0.018 120.541 120.570 -0.019 0.000 2.785 154 I HA 0.665 4.835 4.170 0.001 0.000 0.302 154 I C -1.255 174.886 176.117 0.041 0.000 1.069 154 I CA -1.281 59.952 61.300 -0.112 0.000 1.045 154 I CB 2.196 40.143 38.000 -0.089 0.000 1.236 154 I HN 0.667 nan 8.210 nan 0.000 0.429 155 K N 3.884 124.296 120.400 0.020 0.000 2.227 155 K HA 0.603 4.924 4.320 0.001 0.000 0.280 155 K C -0.659 175.959 176.600 0.029 0.000 1.041 155 K CA -0.490 55.840 56.287 0.072 0.000 0.905 155 K CB 1.219 33.772 32.500 0.087 0.000 1.068 155 K HN 0.632 nan 8.250 nan 0.000 0.470 156 V N 0.922 120.865 119.914 0.048 0.000 3.177 156 V HA 0.650 4.770 4.120 0.001 0.000 0.319 156 V C -0.485 175.619 176.094 0.016 0.000 1.125 156 V CA -1.140 61.169 62.300 0.016 0.000 1.029 156 V CB 1.715 33.559 31.823 0.035 0.000 1.119 156 V HN 0.688 nan 8.190 nan 0.000 0.452 157 R N 1.148 121.617 120.500 -0.052 0.000 2.294 157 R HA 0.457 4.797 4.340 0.001 0.000 0.319 157 R C -0.677 175.732 176.300 0.183 0.000 0.984 157 R CA -0.416 55.631 56.100 -0.088 0.000 0.861 157 R CB 1.674 31.559 30.300 -0.692 0.000 1.104 157 R HN 0.846 nan 8.270 nan 0.000 0.451 158 Q N 3.402 123.366 119.800 0.273 0.000 2.340 158 Q HA 0.208 4.549 4.340 0.001 0.000 0.259 158 Q C -1.427 174.707 176.000 0.225 0.000 0.964 158 Q CA -0.432 55.525 55.803 0.255 0.000 0.900 158 Q CB 0.831 29.677 28.738 0.180 0.000 1.228 158 Q HN 0.574 nan 8.270 nan 0.000 0.449 159 Y N 3.375 123.754 120.300 0.132 0.000 2.334 159 Y HA 0.193 4.744 4.550 0.001 0.000 0.336 159 Y C -0.176 175.772 175.900 0.080 0.000 0.960 159 Y CA -1.127 57.047 58.100 0.122 0.000 1.164 159 Y CB 1.068 39.581 38.460 0.088 0.000 1.155 159 Y HN 0.598 nan 8.280 nan 0.000 0.478 160 D N 2.869 123.374 120.400 0.175 0.000 2.264 160 D HA 0.155 4.795 4.640 0.001 0.000 0.249 160 D C -0.471 175.895 176.300 0.111 0.000 1.070 160 D CA -0.762 53.308 54.000 0.117 0.000 0.912 160 D CB 1.256 42.099 40.800 0.071 0.000 1.193 160 D HN 0.623 nan 8.370 nan 0.000 0.427 161 Q N -0.532 119.319 119.800 0.084 0.000 2.459 161 Q HA -0.138 4.203 4.340 0.001 0.000 0.322 161 Q C -0.799 175.248 176.000 0.078 0.000 1.427 161 Q CA 0.416 56.260 55.803 0.069 0.000 0.861 161 Q CB -1.083 27.688 28.738 0.056 0.000 1.137 161 Q HN 0.449 nan 8.270 nan 0.000 0.394 162 I N 1.157 121.774 120.570 0.079 0.000 2.359 162 I HA 0.311 4.481 4.170 0.001 0.000 0.294 162 I C 0.292 176.431 176.117 0.036 0.000 0.987 162 I CA -1.074 60.264 61.300 0.063 0.000 1.225 162 I CB 1.204 39.235 38.000 0.052 0.000 1.366 162 I HN 0.309 nan 8.210 nan 0.000 0.466 163 L N 8.336 129.576 121.223 0.028 0.000 2.397 163 L HA 0.533 4.873 4.340 0.001 0.000 0.271 163 L C -0.506 176.370 176.870 0.010 0.000 1.148 163 L CA 0.397 55.250 54.840 0.021 0.000 0.825 163 L CB 0.684 42.755 42.059 0.019 0.000 1.117 163 L HN 0.586 nan 8.230 nan 0.000 0.456 164 I N 3.102 123.680 120.570 0.013 0.000 2.752 164 I HA 0.442 4.612 4.170 0.001 0.000 0.295 164 I C -1.468 174.660 176.117 0.019 0.000 1.219 164 I CA -0.382 60.922 61.300 0.008 0.000 1.030 164 I CB 2.019 40.020 38.000 0.002 0.000 1.259 164 I HN 0.753 nan 8.210 nan 0.000 0.423 165 E N 7.406 127.617 120.200 0.018 0.000 2.165 165 E HA 0.593 4.943 4.350 0.001 0.000 0.266 165 E C -1.090 175.533 176.600 0.039 0.000 0.889 165 E CA -0.534 55.885 56.400 0.033 0.000 0.756 165 E CB 2.546 32.260 29.700 0.023 0.000 1.131 165 E HN 0.454 nan 8.360 nan 0.000 0.411 169 H N 1.453 120.525 119.070 0.003 0.000 2.604 169 H HA 0.373 4.929 4.556 0.001 0.000 0.306 169 H C -0.377 174.953 175.328 0.003 0.000 1.075 169 H CA -0.132 55.918 56.048 0.004 0.000 1.357 169 H CB 1.573 31.337 29.762 0.005 0.000 1.426 169 H HN -0.008 nan 8.280 nan 0.000 0.470 170 K N 1.897 122.345 120.400 0.079 0.000 2.298 170 K HA 0.492 4.813 4.320 0.001 0.000 0.280 170 K C -0.587 176.051 176.600 0.062 0.000 1.032 170 K CA -0.205 56.113 56.287 0.051 0.000 0.958 170 K CB 1.007 33.518 32.500 0.019 0.000 0.978 170 K HN 0.694 nan 8.250 nan 0.000 0.472 171 A N 3.337 126.186 122.820 0.048 0.000 2.594 171 A HA 0.655 4.975 4.320 0.001 0.000 0.295 171 A C -1.388 176.216 177.584 0.032 0.000 1.071 171 A CA -0.748 51.314 52.037 0.042 0.000 0.685 171 A CB 1.090 20.116 19.000 0.042 0.000 1.285 171 A HN 0.589 nan 8.150 nan 0.000 0.405 172 I N 0.874 121.462 120.570 0.031 0.000 2.545 172 I HA 0.743 4.913 4.170 0.001 0.000 0.292 172 I C 0.522 176.659 176.117 0.033 0.000 1.040 172 I CA -0.243 61.076 61.300 0.031 0.000 1.068 172 I CB 2.211 40.230 38.000 0.031 0.000 1.251 172 I HN 1.077 nan 8.210 nan 0.000 0.424 173 G N 3.172 111.995 108.800 0.038 0.000 2.340 173 G HA2 0.252 4.213 3.960 0.001 0.000 0.299 173 G HA3 0.252 4.213 3.960 0.001 0.000 0.299 173 G C -1.291 173.642 174.900 0.056 0.000 1.291 173 G CA -0.514 44.611 45.100 0.042 0.000 0.841 173 G HN 0.367 nan 8.290 nan 0.000 0.500 174 T N 0.350 114.939 114.554 0.059 0.000 2.851 174 T HA 0.498 4.849 4.350 0.001 0.000 0.298 174 T C -0.093 174.649 174.700 0.070 0.000 0.977 174 T CA 0.004 62.152 62.100 0.080 0.000 1.126 174 T CB 1.383 70.295 68.868 0.074 0.000 0.916 174 T HN 0.531 nan 8.240 nan 0.000 0.529 175 V N 4.769 124.736 119.914 0.089 0.000 2.555 175 V HA 0.493 4.613 4.120 0.001 0.000 0.302 175 V C -0.229 175.914 176.094 0.081 0.000 1.038 175 V CA -0.882 61.445 62.300 0.045 0.000 0.887 175 V CB 1.794 33.603 31.823 -0.023 0.000 0.991 175 V HN 0.712 nan 8.190 nan 0.000 0.434 176 L N 4.845 126.096 121.223 0.047 0.000 2.325 176 L HA 0.747 5.087 4.340 0.001 0.000 0.278 176 L C -0.897 175.977 176.870 0.007 0.000 1.023 176 L CA -0.842 54.037 54.840 0.066 0.000 0.811 176 L CB 2.010 44.103 42.059 0.057 0.000 1.249 176 L HN 0.341 nan 8.230 nan 0.000 0.431 177 V N 1.342 121.263 119.914 0.012 0.000 2.531 177 V HA 0.961 5.081 4.120 0.001 0.000 0.301 177 V C 0.215 176.269 176.094 -0.066 0.000 1.034 177 V CA -0.318 61.946 62.300 -0.060 0.000 0.865 177 V CB 1.164 32.911 31.823 -0.126 0.000 0.995 177 V HN 1.007 nan 8.190 nan 0.000 0.424 178 G N 4.744 113.503 108.800 -0.068 0.000 2.348 178 G HA2 0.485 4.446 3.960 0.001 0.000 0.296 178 G HA3 0.485 4.446 3.960 0.001 0.000 0.296 178 G C -3.285 171.579 174.900 -0.061 0.000 1.258 178 G CA -0.673 44.386 45.100 -0.068 0.000 0.868 178 G HN 0.407 nan 8.290 nan 0.000 0.488 179 P HA 0.237 nan 4.420 nan 0.000 0.232 179 P C -0.069 177.199 177.300 -0.053 0.000 1.738 179 P CA 0.285 63.350 63.100 -0.058 0.000 0.948 179 P CB 0.236 31.896 31.700 -0.068 0.000 1.943 180 T N 0.966 115.493 114.554 -0.045 0.000 2.806 180 T HA 0.303 4.653 4.350 0.001 0.000 0.290 180 T C -1.474 173.205 174.700 -0.036 0.000 0.966 180 T CA -2.236 59.841 62.100 -0.038 0.000 1.060 180 T CB 0.636 69.486 68.868 -0.031 0.000 0.927 180 T HN -0.024 nan 8.240 nan 0.000 0.485 181 P HA 0.035 nan 4.420 nan 0.000 0.220 181 P C 0.135 177.420 177.300 -0.026 0.000 1.148 181 P CA 0.592 63.675 63.100 -0.029 0.000 0.803 181 P CB 0.038 31.722 31.700 -0.026 0.000 0.782 182 V N -4.430 115.469 119.914 -0.025 0.000 3.130 182 V HA 0.534 4.654 4.120 0.001 0.000 0.310 182 V C -1.042 175.037 176.094 -0.025 0.000 1.158 182 V CA -1.328 60.958 62.300 -0.023 0.000 1.029 182 V CB 2.066 33.878 31.823 -0.019 0.000 1.057 182 V HN -0.292 nan 8.190 nan 0.000 0.436 183 N N 2.154 120.839 118.700 -0.025 0.000 2.470 183 N HA 0.513 5.253 4.740 0.001 0.000 0.268 183 N C -0.848 174.650 175.510 -0.021 0.000 1.136 183 N CA 0.288 53.322 53.050 -0.026 0.000 0.961 183 N CB 0.944 39.415 38.487 -0.027 0.000 1.067 183 N HN 0.717 nan 8.380 nan 0.000 0.468 184 I N 3.501 124.058 120.570 -0.020 0.000 2.418 184 I HA 0.258 4.429 4.170 0.001 0.000 0.287 184 I C -0.340 175.769 176.117 -0.014 0.000 1.008 184 I CA -0.664 60.627 61.300 -0.016 0.000 1.104 184 I CB 1.580 39.572 38.000 -0.013 0.000 1.264 184 I HN 0.184 nan 8.210 nan 0.000 0.438 185 I N 5.875 126.437 120.570 -0.014 0.000 2.301 185 I HA 0.360 4.530 4.170 0.001 0.000 0.292 185 I C 0.900 177.011 176.117 -0.010 0.000 1.046 185 I CA 0.019 61.312 61.300 -0.012 0.000 1.282 185 I CB 0.402 38.393 38.000 -0.014 0.000 1.409 185 I HN 0.588 nan 8.210 nan 0.000 0.484 186 G N 5.822 114.619 108.800 -0.005 0.000 2.557 186 G HA2 0.397 4.357 3.960 0.001 0.000 0.302 186 G HA3 0.397 4.357 3.960 0.001 0.000 0.302 186 G C 0.801 175.700 174.900 -0.002 0.000 1.311 186 G CA -0.552 44.546 45.100 -0.002 0.000 1.030 186 G HN 0.563 nan 8.290 nan 0.000 0.509 187 R N -0.572 119.929 120.500 0.000 0.000 2.237 187 R HA -0.095 4.246 4.340 0.001 0.000 0.219 187 R C 2.270 178.573 176.300 0.004 0.000 1.080 187 R CA 1.371 57.471 56.100 0.001 0.000 0.995 187 R CB -0.211 30.090 30.300 0.002 0.000 0.875 187 R HN 0.792 nan 8.270 nan 0.000 0.462 188 N N 0.300 119.005 118.700 0.009 0.000 2.244 188 N HA -0.152 4.588 4.740 0.001 0.000 0.183 188 N C 1.532 177.049 175.510 0.012 0.000 1.016 188 N CA 0.958 54.016 53.050 0.013 0.000 0.866 188 N CB -0.129 38.370 38.487 0.020 0.000 0.980 188 N HN 0.167 nan 8.380 nan 0.000 0.430 189 L N -0.210 121.018 121.223 0.008 0.000 2.408 189 L HA 0.205 4.546 4.340 0.001 0.000 0.215 189 L C 2.030 178.899 176.870 -0.002 0.000 1.081 189 L CA 0.054 54.898 54.840 0.007 0.000 0.840 189 L CB -0.094 41.968 42.059 0.006 0.000 1.002 189 L HN 0.189 nan 8.230 nan 0.000 0.468 190 L N 0.029 121.247 121.223 -0.009 0.000 2.201 190 L HA -0.149 4.191 4.340 0.001 0.000 0.212 190 L C 2.735 179.593 176.870 -0.020 0.000 1.105 190 L CA 1.675 56.502 54.840 -0.022 0.000 0.775 190 L CB -0.814 41.233 42.059 -0.020 0.000 0.913 190 L HN 0.435 nan 8.230 nan 0.000 0.440 191 T N -3.745 110.805 114.554 -0.006 0.000 2.777 191 T HA -0.226 4.124 4.350 0.001 0.000 0.266 191 T C 1.795 176.497 174.700 0.003 0.000 1.040 191 T CA 0.782 62.881 62.100 -0.001 0.000 1.141 191 T CB -0.264 68.607 68.868 0.005 0.000 0.868 191 T HN 0.112 nan 8.240 nan 0.000 0.444 192 Q N 1.324 121.129 119.800 0.009 0.000 2.297 192 Q HA 0.075 4.416 4.340 0.001 0.000 0.208 192 Q C 1.943 177.962 176.000 0.032 0.000 0.981 192 Q CA 1.071 56.888 55.803 0.022 0.000 0.876 192 Q CB -0.642 28.112 28.738 0.026 0.000 0.921 192 Q HN 0.933 nan 8.270 nan 0.000 0.446 193 I N -5.449 115.119 120.570 -0.004 0.000 3.914 193 I HA 0.452 4.623 4.170 0.001 0.000 0.333 193 I C 0.729 176.798 176.117 -0.082 0.000 1.449 193 I CA 0.259 61.536 61.300 -0.040 0.000 1.135 193 I CB 0.003 37.892 38.000 -0.184 0.000 1.073 193 I HN 0.098 nan 8.210 nan 0.000 0.401 194 G N 1.816 110.601 108.800 -0.025 0.000 2.249 194 G HA2 -0.330 3.630 3.960 0.001 0.000 0.273 194 G HA3 -0.330 3.630 3.960 0.001 0.000 0.273 194 G C 0.211 175.087 174.900 -0.041 0.000 1.036 194 G CA 0.242 45.332 45.100 -0.017 0.000 0.824 194 G HN 0.678 nan 8.290 nan 0.000 0.504 195 C N 1.845 121.112 119.300 -0.055 0.000 2.514 195 C HA 0.846 5.306 4.460 0.001 0.000 0.392 195 C C 1.095 176.070 174.990 -0.025 0.000 1.294 195 C CA 0.587 59.571 59.018 -0.055 0.000 1.957 195 C CB -0.143 27.556 27.740 -0.068 0.000 2.541 195 C HN 1.091 nan 8.230 nan 0.000 0.569 196 T N 4.709 119.253 114.554 -0.015 0.000 2.916 196 T HA 0.599 4.949 4.350 0.001 0.000 0.292 196 T C -0.719 173.989 174.700 0.013 0.000 1.055 196 T CA -0.800 61.300 62.100 0.001 0.000 1.009 196 T CB 1.035 69.905 68.868 0.004 0.000 1.118 196 T HN 0.666 nan 8.240 nan 0.000 0.497 197 L N 2.055 123.298 121.223 0.032 0.000 2.334 197 L HA 0.528 4.868 4.340 0.001 0.000 0.277 197 L C 0.331 177.258 176.870 0.096 0.000 1.075 197 L CA -0.735 54.142 54.840 0.062 0.000 0.804 197 L CB 0.872 42.978 42.059 0.078 0.000 1.174 197 L HN 0.699 nan 8.230 nan 0.000 0.438 198 N N 3.312 122.084 118.700 0.119 0.000 2.310 198 N HA 0.605 5.346 4.740 0.001 0.000 0.292 198 N C -1.329 174.306 175.510 0.209 0.000 1.049 198 N CA -0.300 52.814 53.050 0.107 0.000 0.849 198 N CB 2.839 41.352 38.487 0.045 0.000 1.532 198 N HN 0.432 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.940 119.950 -0.017 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574