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 1ffi_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN 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 0.000 177.311 177.300 0.019 0.000 1.155 101 P CA 0.000 63.121 63.100 0.034 0.000 0.800 101 P CB 0.000 31.724 31.700 0.041 0.000 0.726 102 Q N 0.872 120.688 119.800 0.027 0.000 2.348 102 Q HA 0.635 4.973 4.340 -0.004 0.000 0.265 102 Q C -1.084 174.937 176.000 0.034 0.000 0.998 102 Q CA -0.617 55.203 55.803 0.028 0.000 0.831 102 Q CB 0.921 29.681 28.738 0.036 0.000 1.251 102 Q HN 0.380 nan 8.270 nan 0.000 0.456 103 I N 4.391 124.975 120.570 0.024 0.000 2.330 103 I HA 0.244 4.411 4.170 -0.004 0.000 0.289 103 I C 0.527 176.659 176.117 0.024 0.000 1.001 103 I CA -0.670 60.646 61.300 0.027 0.000 1.193 103 I CB 1.597 39.603 38.000 0.010 0.000 1.345 103 I HN 0.692 nan 8.210 nan 0.000 0.461 104 T N 3.667 118.256 114.554 0.059 0.000 2.788 104 T HA 0.441 4.789 4.350 -0.004 0.000 0.287 104 T C 0.488 175.160 174.700 -0.047 0.000 1.007 104 T CA -0.555 61.568 62.100 0.039 0.000 1.005 104 T CB 1.287 70.300 68.868 0.241 0.000 1.012 104 T HN 0.473 nan 8.240 nan 0.000 0.530 105 L N -0.326 120.741 121.223 -0.259 0.000 2.965 105 L HA 0.335 4.673 4.340 -0.004 0.000 0.254 105 L C 1.060 177.754 176.870 -0.292 0.000 1.220 105 L CA -0.573 54.113 54.840 -0.257 0.000 1.023 105 L CB -0.258 41.639 42.059 -0.271 0.000 1.355 105 L HN 0.753 nan 8.230 nan 0.000 0.545 106 W N 0.865 122.160 121.300 -0.009 0.000 2.425 106 W HA -0.075 4.583 4.660 -0.003 0.000 0.277 106 W C 1.024 177.537 176.519 -0.010 0.000 1.231 106 W CA 0.281 57.620 57.345 -0.010 0.000 1.248 106 W CB 0.030 29.485 29.460 -0.007 0.000 1.117 106 W HN -0.043 nan 8.180 nan 0.000 0.568 107 K N -0.607 119.894 120.400 0.169 0.000 2.350 107 K HA 0.368 4.686 4.320 -0.004 0.000 0.241 107 K C -0.240 176.382 176.600 0.038 0.000 0.994 107 K CA -0.965 55.380 56.287 0.095 0.000 0.839 107 K CB 0.964 33.521 32.500 0.095 0.000 1.244 107 K HN -0.289 nan 8.250 nan 0.000 0.443 108 R N 2.146 122.659 120.500 0.021 0.000 2.538 108 R HA 0.058 4.396 4.340 -0.004 0.000 0.282 108 R C -1.824 174.479 176.300 0.004 0.000 1.009 108 R CA -1.029 55.072 56.100 0.002 0.000 1.063 108 R CB 0.007 30.307 30.300 0.000 0.000 0.945 108 R HN 0.367 nan 8.270 nan 0.000 0.414 109 P HA 0.032 nan 4.420 nan 0.000 0.230 109 P C -0.702 176.597 177.300 -0.002 0.000 1.791 109 P CA 0.250 63.347 63.100 -0.004 0.000 1.020 109 P CB 0.046 31.735 31.700 -0.017 0.000 1.977 110 L N 2.399 123.625 121.223 0.005 0.000 2.305 110 L HA 0.399 4.736 4.340 -0.004 0.000 0.281 110 L C 0.921 177.797 176.870 0.008 0.000 1.085 110 L CA -0.681 54.162 54.840 0.004 0.000 0.813 110 L CB 1.415 43.478 42.059 0.006 0.000 1.157 110 L HN 0.092 nan 8.230 nan 0.000 0.436 111 V N -0.538 119.380 119.914 0.007 0.000 3.141 111 V HA 0.624 4.742 4.120 -0.004 0.000 0.312 111 V C -0.107 175.994 176.094 0.012 0.000 1.157 111 V CA -0.654 61.653 62.300 0.013 0.000 1.041 111 V CB 1.952 33.784 31.823 0.014 0.000 1.071 111 V HN 0.619 nan 8.190 nan 0.000 0.441 112 T N 3.834 118.398 114.554 0.017 0.000 2.845 112 T HA 0.704 5.051 4.350 -0.004 0.000 0.288 112 T C -0.025 174.684 174.700 0.016 0.000 0.980 112 T CA 0.054 62.162 62.100 0.013 0.000 1.071 112 T CB 0.630 69.506 68.868 0.013 0.000 0.941 112 T HN 0.929 nan 8.240 nan 0.000 0.487 113 I N -0.306 120.270 120.570 0.010 0.000 2.957 113 I HA 0.800 4.968 4.170 -0.004 0.000 0.310 113 I C -0.677 175.442 176.117 0.004 0.000 1.063 113 I CA -1.309 59.998 61.300 0.011 0.000 1.033 113 I CB 2.221 40.225 38.000 0.006 0.000 1.230 113 I HN 0.372 nan 8.210 nan 0.000 0.447 114 K N 4.485 124.887 120.400 0.004 0.000 2.507 114 K HA 0.685 5.003 4.320 -0.004 0.000 0.252 114 K C -1.908 174.688 176.600 -0.007 0.000 0.943 114 K CA -0.629 55.657 56.287 -0.002 0.000 0.808 114 K CB 2.140 34.640 32.500 -0.001 0.000 1.142 114 K HN 0.826 nan 8.250 nan 0.000 0.426 115 I N 2.823 123.383 120.570 -0.017 0.000 2.607 115 I HA 0.388 4.556 4.170 -0.004 0.000 0.290 115 I C 0.325 176.421 176.117 -0.035 0.000 1.129 115 I CA 0.069 61.353 61.300 -0.026 0.000 1.042 115 I CB 1.793 39.773 38.000 -0.034 0.000 1.242 115 I HN 0.881 nan 8.210 nan 0.000 0.421 116 G N 4.565 113.342 108.800 -0.037 0.000 2.225 116 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.267 116 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.267 116 G C 1.049 175.932 174.900 -0.028 0.000 1.024 116 G CA 0.471 45.547 45.100 -0.040 0.000 0.784 116 G HN 2.095 nan 8.290 nan 0.000 0.507 117 G N -2.073 106.715 108.800 -0.020 0.000 2.184 117 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.264 117 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.264 117 G C 0.227 175.118 174.900 -0.015 0.000 0.975 117 G CA 1.254 46.345 45.100 -0.015 0.000 0.642 117 G HN 1.256 nan 8.290 nan 0.000 0.536 118 Q N -0.531 119.258 119.800 -0.019 0.000 2.274 118 Q HA 0.732 5.070 4.340 -0.004 0.000 0.260 118 Q C 0.137 176.128 176.000 -0.014 0.000 0.974 118 Q CA -0.755 55.037 55.803 -0.017 0.000 0.876 118 Q CB 1.960 30.684 28.738 -0.023 0.000 1.297 118 Q HN 0.315 nan 8.270 nan 0.000 0.446 119 L N 2.325 123.542 121.223 -0.011 0.000 2.292 119 L HA 0.502 4.840 4.340 -0.004 0.000 0.284 119 L C -0.164 176.701 176.870 -0.009 0.000 1.065 119 L CA -0.236 54.600 54.840 -0.007 0.000 0.806 119 L CB 0.793 42.850 42.059 -0.004 0.000 1.175 119 L HN 0.498 nan 8.230 nan 0.000 0.431 120 K N 1.842 122.238 120.400 -0.007 0.000 2.466 120 K HA 0.424 4.742 4.320 -0.004 0.000 0.260 120 K C -1.215 175.382 176.600 -0.004 0.000 1.011 120 K CA -0.914 55.368 56.287 -0.009 0.000 0.871 120 K CB 2.605 35.097 32.500 -0.014 0.000 1.404 120 K HN 0.581 nan 8.250 nan 0.000 0.450 121 E N 0.439 120.637 120.200 -0.005 0.000 2.179 121 E HA 0.710 5.058 4.350 -0.004 0.000 0.275 121 E C -1.293 175.305 176.600 -0.004 0.000 0.945 121 E CA -1.091 55.308 56.400 -0.002 0.000 0.792 121 E CB 1.868 31.567 29.700 -0.001 0.000 1.125 121 E HN 0.537 nan 8.360 nan 0.000 0.397 122 A N 2.891 125.710 122.820 -0.002 0.000 2.539 122 A HA 0.537 4.855 4.320 -0.004 0.000 0.296 122 A C -1.627 175.955 177.584 -0.004 0.000 1.073 122 A CA -0.895 51.139 52.037 -0.004 0.000 0.700 122 A CB 1.593 20.591 19.000 -0.004 0.000 1.296 122 A HN 0.554 nan 8.150 nan 0.000 0.405 123 L N 1.569 122.787 121.223 -0.008 0.000 2.275 123 L HA 0.501 4.839 4.340 -0.004 0.000 0.288 123 L C -0.608 176.255 176.870 -0.012 0.000 1.046 123 L CA -0.267 54.567 54.840 -0.010 0.000 0.805 123 L CB 0.748 42.799 42.059 -0.013 0.000 1.193 123 L HN 0.599 nan 8.230 nan 0.000 0.426 124 L N 4.918 126.133 121.223 -0.014 0.000 2.456 124 L HA 0.219 4.556 4.340 -0.004 0.000 0.277 124 L C -0.384 176.473 176.870 -0.021 0.000 1.124 124 L CA 0.049 54.878 54.840 -0.018 0.000 0.880 124 L CB 0.215 42.261 42.059 -0.021 0.000 1.192 124 L HN 0.579 nan 8.230 nan 0.000 0.463 125 D N 1.970 122.358 120.400 -0.019 0.000 2.454 125 D HA 0.112 4.750 4.640 -0.004 0.000 0.247 125 D C 1.178 177.467 176.300 -0.018 0.000 1.129 125 D CA -0.374 53.614 54.000 -0.021 0.000 0.877 125 D CB 1.479 42.268 40.800 -0.019 0.000 1.082 125 D HN 0.581 nan 8.370 nan 0.000 0.537 126 T N -0.255 114.287 114.554 -0.021 0.000 3.007 126 T HA 0.012 4.360 4.350 -0.004 0.000 0.270 126 T C 1.634 176.325 174.700 -0.015 0.000 1.107 126 T CA 0.654 62.745 62.100 -0.015 0.000 1.118 126 T CB 0.074 68.934 68.868 -0.013 0.000 0.889 126 T HN 0.300 nan 8.240 nan 0.000 0.506 127 G N 0.520 109.308 108.800 -0.021 0.000 3.141 127 G HA2 0.536 4.494 3.960 -0.004 0.000 0.218 127 G HA3 0.536 4.494 3.960 -0.004 0.000 0.218 127 G C 0.308 175.196 174.900 -0.019 0.000 1.170 127 G CA -0.010 45.077 45.100 -0.022 0.000 0.769 127 G HN 0.814 nan 8.290 nan 0.000 0.546 128 A N 0.173 122.985 122.820 -0.014 0.000 2.303 128 A HA 0.566 4.883 4.320 -0.004 0.000 0.320 128 A C 0.528 178.111 177.584 -0.002 0.000 1.192 128 A CA -0.528 51.503 52.037 -0.010 0.000 0.821 128 A CB 1.132 20.126 19.000 -0.010 0.000 1.188 128 A HN 0.024 nan 8.150 nan 0.000 0.492 129 D N 1.391 121.793 120.400 0.004 0.000 2.149 129 D HA -0.041 4.597 4.640 -0.004 0.000 0.201 129 D C 0.314 176.623 176.300 0.014 0.000 0.972 129 D CA 1.609 55.615 54.000 0.011 0.000 0.835 129 D CB 0.110 40.921 40.800 0.017 0.000 0.966 129 D HN 0.748 nan 8.370 nan 0.000 0.476 130 N N -1.324 117.386 118.700 0.016 0.000 2.619 130 N HA 0.393 5.131 4.740 -0.004 0.000 0.294 130 N C -0.981 174.539 175.510 0.016 0.000 1.279 130 N CA -0.578 52.484 53.050 0.021 0.000 0.867 130 N CB 1.437 39.942 38.487 0.030 0.000 1.329 130 N HN -0.336 nan 8.380 nan 0.000 0.557 131 T N 0.806 115.373 114.554 0.022 0.000 2.749 131 T HA 0.476 4.824 4.350 -0.004 0.000 0.287 131 T C -0.812 173.901 174.700 0.021 0.000 0.970 131 T CA -0.488 61.622 62.100 0.017 0.000 0.980 131 T CB 0.446 69.326 68.868 0.019 0.000 0.924 131 T HN 0.138 nan 8.240 nan 0.000 0.456 132 V N 5.478 125.398 119.914 0.011 0.000 2.487 132 V HA 0.544 4.661 4.120 -0.004 0.000 0.298 132 V C -0.474 175.619 176.094 -0.001 0.000 1.028 132 V CA -0.964 61.341 62.300 0.009 0.000 0.860 132 V CB 1.525 33.351 31.823 0.005 0.000 0.991 132 V HN 0.707 nan 8.190 nan 0.000 0.427 133 I N 2.566 123.133 120.570 -0.005 0.000 2.693 133 I HA 0.495 4.662 4.170 -0.004 0.000 0.303 133 I C 0.545 176.647 176.117 -0.025 0.000 1.025 133 I CA -0.809 60.480 61.300 -0.017 0.000 1.086 133 I CB 2.090 40.074 38.000 -0.026 0.000 1.268 133 I HN 0.683 nan 8.210 nan 0.000 0.440 134 E N 2.731 122.914 120.200 -0.028 0.000 2.409 134 E HA 0.035 4.383 4.350 -0.004 0.000 0.257 134 E C -0.230 176.344 176.600 -0.043 0.000 1.150 134 E CA -0.479 55.902 56.400 -0.031 0.000 0.942 134 E CB 0.531 30.215 29.700 -0.027 0.000 0.979 134 E HN 0.300 nan 8.360 nan 0.000 0.447 135 E N 1.776 121.949 120.200 -0.045 0.000 2.765 135 E HA -0.085 4.262 4.350 -0.004 0.000 0.256 135 E C 0.014 176.579 176.600 -0.060 0.000 0.935 135 E CA 1.070 57.436 56.400 -0.056 0.000 0.954 135 E CB -0.002 29.669 29.700 -0.048 0.000 0.908 135 E HN 0.412 nan 8.360 nan 0.000 0.500 136 M N -0.795 118.757 119.600 -0.080 0.000 2.895 136 M HA 0.363 4.840 4.480 -0.004 0.000 0.271 136 M C -1.155 175.075 176.300 -0.117 0.000 1.174 136 M CA -0.877 54.372 55.300 -0.086 0.000 0.816 136 M CB 1.600 34.147 32.600 -0.089 0.000 1.647 136 M HN -0.025 nan 8.290 nan 0.000 0.506 137 S N 1.733 117.368 115.700 -0.108 0.000 2.475 137 S HA 0.777 5.245 4.470 -0.004 0.000 0.281 137 S C -0.748 173.739 174.600 -0.188 0.000 1.198 137 S CA -0.709 57.420 58.200 -0.119 0.000 1.063 137 S CB 0.536 63.700 63.200 -0.061 0.000 0.972 137 S HN 0.481 nan 8.310 nan 0.000 0.486 138 L N 4.514 125.551 121.223 -0.310 0.000 2.381 138 L HA 0.569 4.907 4.340 -0.004 0.000 0.268 138 L C -2.057 174.680 176.870 -0.222 0.000 0.997 138 L CA -2.135 52.449 54.840 -0.427 0.000 0.818 138 L CB 2.103 43.563 42.059 -0.997 0.000 1.310 138 L HN 0.424 nan 8.230 nan 0.000 0.416 139 P HA 0.380 nan 4.420 nan 0.000 0.274 139 P C 0.023 177.435 177.300 0.186 0.000 1.237 139 P CA 0.249 63.382 63.100 0.054 0.000 0.793 139 P CB 1.316 33.034 31.700 0.031 0.000 0.977 140 G N 1.252 110.168 108.800 0.193 0.000 2.760 140 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.246 140 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.246 140 G C -0.716 174.350 174.900 0.276 0.000 1.359 140 G CA -0.766 44.461 45.100 0.210 0.000 0.861 140 G HN 0.746 nan 8.290 nan 0.000 0.541 141 R N -0.232 120.362 120.500 0.157 0.000 2.500 141 R HA 0.581 4.919 4.340 -0.004 0.000 0.275 141 R C 0.378 176.675 176.300 -0.006 0.000 1.051 141 R CA 0.035 56.168 56.100 0.055 0.000 1.088 141 R CB 0.935 31.203 30.300 -0.053 0.000 1.063 141 R HN 0.732 nan 8.270 nan 0.000 0.511 142 W N 1.086 122.203 121.300 -0.305 0.000 2.882 142 W HA 0.513 5.171 4.660 -0.005 0.000 0.345 142 W C -1.171 175.183 176.519 -0.275 0.000 1.125 142 W CA -1.124 55.897 57.345 -0.540 0.000 1.167 142 W CB 0.685 29.539 29.460 -1.010 0.000 1.431 142 W HN 0.505 nan 8.180 nan 0.000 0.543 143 K N 1.745 122.143 120.400 -0.003 0.000 2.281 143 K HA 0.635 4.953 4.320 -0.004 0.000 0.242 143 K C -2.724 173.983 176.600 0.179 0.000 0.971 143 K CA -1.898 54.346 56.287 -0.071 0.000 0.834 143 K CB 2.293 34.759 32.500 -0.056 0.000 1.181 143 K HN 0.068 nan 8.250 nan 0.000 0.435 144 P HA 0.176 nan 4.420 nan 0.000 0.278 144 P C -1.375 176.003 177.300 0.129 0.000 1.238 144 P CA -0.318 62.911 63.100 0.215 0.000 0.794 144 P CB 1.122 32.892 31.700 0.116 0.000 0.955 145 K N 2.169 122.648 120.400 0.132 0.000 2.542 145 K HA 0.539 4.857 4.320 -0.004 0.000 0.259 145 K C -1.432 175.221 176.600 0.089 0.000 0.932 145 K CA -0.904 55.437 56.287 0.090 0.000 0.820 145 K CB 1.822 34.371 32.500 0.083 0.000 1.345 145 K HN 0.359 nan 8.250 nan 0.000 0.432 146 M N 6.302 125.952 119.600 0.083 0.000 2.227 146 M HA 0.498 4.975 4.480 -0.004 0.000 0.335 146 M C -1.237 175.160 176.300 0.161 0.000 1.053 146 M CA -0.562 54.804 55.300 0.110 0.000 0.973 146 M CB 0.969 33.606 32.600 0.062 0.000 1.623 146 M HN 0.541 nan 8.290 nan 0.000 0.434 147 I N 1.293 121.977 120.570 0.191 0.000 2.740 147 I HA 1.039 5.207 4.170 -0.004 0.000 0.303 147 I C -0.252 175.968 176.117 0.171 0.000 1.044 147 I CA -0.996 60.406 61.300 0.170 0.000 1.064 147 I CB 2.209 40.255 38.000 0.077 0.000 1.249 147 I HN 0.721 nan 8.210 nan 0.000 0.433 148 G N 1.757 110.561 108.800 0.006 0.000 2.448 148 G HA2 0.738 4.696 3.960 -0.004 0.000 0.324 148 G HA3 0.738 4.696 3.960 -0.004 0.000 0.324 148 G C -0.693 174.027 174.900 -0.299 0.000 1.203 148 G CA -0.627 44.204 45.100 -0.449 0.000 0.954 148 G HN 1.080 nan 8.290 nan 0.000 0.480 149 G N -0.120 108.472 108.800 -0.346 0.000 3.222 149 G HA2 0.436 4.393 3.960 -0.004 0.000 0.263 149 G HA3 0.436 4.393 3.960 -0.004 0.000 0.263 149 G C 0.563 175.342 174.900 -0.202 0.000 1.312 149 G CA -0.458 44.521 45.100 -0.202 0.000 0.934 149 G HN 0.568 nan 8.290 nan 0.000 0.577 150 I N 0.529 121.022 120.570 -0.129 0.000 2.361 150 I HA 0.047 4.215 4.170 -0.004 0.000 0.251 150 I C 2.332 178.387 176.117 -0.103 0.000 1.133 150 I CA 2.258 63.497 61.300 -0.103 0.000 1.413 150 I CB -0.126 37.832 38.000 -0.070 0.000 1.073 150 I HN 0.466 nan 8.210 nan 0.000 0.424 151 G N -1.120 107.617 108.800 -0.105 0.000 2.986 151 G HA2 0.531 4.488 3.960 -0.004 0.000 0.213 151 G HA3 0.531 4.488 3.960 -0.004 0.000 0.213 151 G C 0.681 175.523 174.900 -0.097 0.000 1.156 151 G CA 0.437 45.489 45.100 -0.081 0.000 0.763 151 G HN 0.787 nan 8.290 nan 0.000 0.547 152 G N -0.752 107.929 108.800 -0.198 0.000 2.288 152 G HA2 0.248 4.206 3.960 -0.004 0.000 0.227 152 G HA3 0.248 4.206 3.960 -0.004 0.000 0.227 152 G C -1.412 173.212 174.900 -0.460 0.000 1.339 152 G CA -1.039 43.911 45.100 -0.249 0.000 1.057 152 G HN 0.157 nan 8.290 nan 0.000 0.470 153 F N 0.940 120.892 119.950 0.003 0.000 2.492 153 F HA 0.829 5.356 4.527 -0.001 0.000 0.327 153 F C 0.797 176.600 175.800 0.005 0.000 1.079 153 F CA -0.656 57.346 58.000 0.005 0.000 0.967 153 F CB 2.024 41.028 39.000 0.007 0.000 1.169 153 F HN 0.630 nan 8.300 nan 0.000 0.472 154 I N -0.871 119.807 120.570 0.180 0.000 2.865 154 I HA 0.697 4.865 4.170 -0.004 0.000 0.302 154 I C -1.506 174.674 176.117 0.104 0.000 1.140 154 I CA -1.288 60.075 61.300 0.105 0.000 1.021 154 I CB 2.344 40.372 38.000 0.047 0.000 1.233 154 I HN 0.328 nan 8.210 nan 0.000 0.427 155 K N 3.809 124.253 120.400 0.073 0.000 2.156 155 K HA 0.708 5.026 4.320 -0.004 0.000 0.271 155 K C -0.571 176.049 176.600 0.033 0.000 0.995 155 K CA -0.494 55.833 56.287 0.067 0.000 0.890 155 K CB 1.918 34.460 32.500 0.069 0.000 1.073 155 K HN 0.597 nan 8.250 nan 0.000 0.454 156 V N -0.851 119.084 119.914 0.035 0.000 3.141 156 V HA 0.609 4.726 4.120 -0.004 0.000 0.312 156 V C -0.823 175.249 176.094 -0.037 0.000 1.157 156 V CA -1.328 60.963 62.300 -0.015 0.000 1.041 156 V CB 2.006 33.836 31.823 0.011 0.000 1.071 156 V HN 0.626 nan 8.190 nan 0.000 0.441 157 R N 1.557 121.960 120.500 -0.162 0.000 2.255 157 R HA 0.478 4.815 4.340 -0.004 0.000 0.326 157 R C -0.655 175.624 176.300 -0.036 0.000 0.986 157 R CA -0.403 55.531 56.100 -0.277 0.000 0.847 157 R CB 1.697 31.464 30.300 -0.888 0.000 1.111 157 R HN 0.894 nan 8.270 nan 0.000 0.452 158 Q N 3.529 123.363 119.800 0.057 0.000 2.331 158 Q HA 0.203 4.540 4.340 -0.004 0.000 0.257 158 Q C -1.467 174.501 176.000 -0.054 0.000 0.957 158 Q CA -0.454 55.382 55.803 0.055 0.000 0.923 158 Q CB 0.704 29.489 28.738 0.078 0.000 1.212 158 Q HN 0.505 nan 8.270 nan 0.000 0.443 159 Y N 2.499 122.866 120.300 0.112 0.000 2.335 159 Y HA 0.324 4.872 4.550 -0.003 0.000 0.338 159 Y C -0.272 175.670 175.900 0.070 0.000 0.977 159 Y CA -0.832 57.331 58.100 0.105 0.000 1.114 159 Y CB 1.482 39.987 38.460 0.076 0.000 1.182 159 Y HN 0.596 nan 8.280 nan 0.000 0.463 160 D N 1.992 122.502 120.400 0.184 0.000 2.277 160 D HA 0.190 4.828 4.640 -0.004 0.000 0.250 160 D C -0.271 176.095 176.300 0.110 0.000 1.032 160 D CA -0.436 53.636 54.000 0.119 0.000 0.947 160 D CB 1.302 42.148 40.800 0.076 0.000 1.159 160 D HN 0.578 nan 8.370 nan 0.000 0.460 161 Q N -0.190 119.657 119.800 0.078 0.000 2.451 161 Q HA -0.165 4.172 4.340 -0.004 0.000 0.305 161 Q C -0.651 175.385 176.000 0.060 0.000 1.345 161 Q CA 0.319 56.158 55.803 0.061 0.000 0.854 161 Q CB -0.627 28.142 28.738 0.053 0.000 1.162 161 Q HN 0.356 nan 8.270 nan 0.000 0.440 162 I N 1.133 121.740 120.570 0.062 0.000 2.365 162 I HA 0.240 4.408 4.170 -0.004 0.000 0.291 162 I C 0.906 177.039 176.117 0.026 0.000 1.004 162 I CA -0.403 60.922 61.300 0.041 0.000 1.311 162 I CB 0.975 38.996 38.000 0.035 0.000 1.401 162 I HN 0.181 nan 8.210 nan 0.000 0.491 163 I N 7.369 127.949 120.570 0.016 0.000 2.452 163 I HA 0.264 4.432 4.170 -0.004 0.000 0.287 163 I C 0.123 176.244 176.117 0.007 0.000 1.079 163 I CA 0.229 61.537 61.300 0.013 0.000 1.387 163 I CB 0.642 38.648 38.000 0.010 0.000 1.404 163 I HN 0.438 nan 8.210 nan 0.000 0.522 164 I N 6.209 126.787 120.570 0.013 0.000 2.692 164 I HA 0.345 4.513 4.170 -0.004 0.000 0.293 164 I C -0.940 175.190 176.117 0.021 0.000 1.200 164 I CA -0.418 60.888 61.300 0.011 0.000 1.036 164 I CB 2.064 40.069 38.000 0.010 0.000 1.258 164 I HN 0.563 nan 8.210 nan 0.000 0.421 165 E N 7.033 127.245 120.200 0.020 0.000 2.175 165 E HA 0.550 4.898 4.350 -0.004 0.000 0.278 165 E C -1.235 175.390 176.600 0.041 0.000 0.969 165 E CA -0.635 55.785 56.400 0.033 0.000 0.796 165 E CB 2.011 31.724 29.700 0.022 0.000 1.104 165 E HN 0.444 nan 8.360 nan 0.000 0.395 166 I N 2.672 123.282 120.570 0.068 0.000 2.439 166 I HA 0.289 4.457 4.170 -0.004 0.000 0.283 166 I C 0.136 176.316 176.117 0.104 0.000 1.023 166 I CA -0.442 60.895 61.300 0.060 0.000 1.100 166 I CB 1.713 39.736 38.000 0.038 0.000 1.238 166 I HN 0.716 nan 8.210 nan 0.000 0.445 167 A N 4.752 127.622 122.820 0.082 0.000 2.704 167 A HA -0.085 4.233 4.320 -0.004 0.000 0.299 167 A C 1.501 179.196 177.584 0.185 0.000 1.507 167 A CA 1.049 53.152 52.037 0.109 0.000 0.776 167 A CB -1.818 17.236 19.000 0.089 0.000 1.027 167 A HN 1.865 nan 8.150 nan 0.000 0.475 168 G N -2.462 106.402 108.800 0.107 0.000 2.179 168 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.260 168 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.260 168 G C -0.080 174.783 174.900 -0.062 0.000 0.977 168 G CA 1.001 46.116 45.100 0.024 0.000 0.641 168 G HN 1.727 nan 8.290 nan 0.000 0.533 169 H N 0.069 119.141 119.070 0.004 0.000 2.488 169 H HA 0.630 5.183 4.556 -0.004 0.000 0.322 169 H C 0.314 175.645 175.328 0.004 0.000 1.078 169 H CA -0.352 55.698 56.048 0.004 0.000 1.260 169 H CB 1.592 31.357 29.762 0.005 0.000 1.425 169 H HN 0.211 nan 8.280 nan 0.000 0.471 170 K N 2.190 122.633 120.400 0.071 0.000 2.276 170 K HA 0.652 4.970 4.320 -0.004 0.000 0.283 170 K C -1.001 175.634 176.600 0.058 0.000 1.044 170 K CA -0.396 55.920 56.287 0.048 0.000 0.944 170 K CB 0.523 33.034 32.500 0.018 0.000 1.012 170 K HN 0.711 nan 8.250 nan 0.000 0.472 171 A N 4.496 127.344 122.820 0.046 0.000 2.515 171 A HA 0.800 5.118 4.320 -0.004 0.000 0.296 171 A C -1.257 176.345 177.584 0.030 0.000 1.094 171 A CA -0.861 51.200 52.037 0.039 0.000 0.718 171 A CB 0.977 20.001 19.000 0.039 0.000 1.307 171 A HN 0.654 nan 8.150 nan 0.000 0.408 172 I N 1.222 121.810 120.570 0.030 0.000 2.531 172 I HA 0.604 4.772 4.170 -0.004 0.000 0.283 172 I C 0.346 176.483 176.117 0.033 0.000 1.083 172 I CA -0.090 61.227 61.300 0.029 0.000 1.071 172 I CB 1.848 39.864 38.000 0.027 0.000 1.210 172 I HN 0.974 nan 8.210 nan 0.000 0.450 173 G N 3.188 112.011 108.800 0.038 0.000 2.570 173 G HA2 0.363 4.321 3.960 -0.004 0.000 0.310 173 G HA3 0.363 4.321 3.960 -0.004 0.000 0.310 173 G C -1.156 173.777 174.900 0.057 0.000 1.266 173 G CA -0.421 44.705 45.100 0.043 0.000 0.825 173 G HN 0.241 nan 8.290 nan 0.000 0.483 174 T N 0.529 115.118 114.554 0.058 0.000 2.834 174 T HA 0.482 4.829 4.350 -0.004 0.000 0.298 174 T C -0.273 174.473 174.700 0.077 0.000 0.966 174 T CA 0.143 62.289 62.100 0.077 0.000 1.141 174 T CB 1.154 70.062 68.868 0.066 0.000 0.905 174 T HN 0.508 nan 8.240 nan 0.000 0.535 175 V N 5.409 125.389 119.914 0.110 0.000 2.483 175 V HA 0.398 4.516 4.120 -0.004 0.000 0.297 175 V C -0.180 175.999 176.094 0.143 0.000 1.027 175 V CA -0.888 61.469 62.300 0.095 0.000 0.855 175 V CB 1.588 33.447 31.823 0.061 0.000 0.995 175 V HN 0.726 nan 8.190 nan 0.000 0.424 176 L N 5.218 126.498 121.223 0.096 0.000 2.307 176 L HA 0.676 5.014 4.340 -0.004 0.000 0.282 176 L C -0.562 176.348 176.870 0.067 0.000 1.051 176 L CA -0.746 54.151 54.840 0.094 0.000 0.804 176 L CB 1.685 43.780 42.059 0.059 0.000 1.197 176 L HN 0.325 nan 8.230 nan 0.000 0.431 177 V N 2.109 122.063 119.914 0.068 0.000 2.448 177 V HA 0.927 5.045 4.120 -0.004 0.000 0.295 177 V C 0.370 176.439 176.094 -0.043 0.000 1.025 177 V CA -0.224 62.080 62.300 0.007 0.000 0.859 177 V CB 1.318 33.147 31.823 0.009 0.000 0.988 177 V HN 1.018 nan 8.190 nan 0.000 0.431 178 G N 4.854 113.630 108.800 -0.041 0.000 2.428 178 G HA2 0.445 4.403 3.960 -0.004 0.000 0.304 178 G HA3 0.445 4.403 3.960 -0.004 0.000 0.304 178 G C -3.035 171.846 174.900 -0.032 0.000 1.303 178 G CA -0.515 44.557 45.100 -0.047 0.000 0.825 178 G HN 0.391 nan 8.290 nan 0.000 0.484 179 P HA 0.145 nan 4.420 nan 0.000 0.238 179 P C 0.268 177.559 177.300 -0.015 0.000 1.714 179 P CA 0.441 63.531 63.100 -0.018 0.000 0.908 179 P CB -0.375 31.318 31.700 -0.012 0.000 1.893 180 T N 1.134 115.678 114.554 -0.016 0.000 2.856 180 T HA 0.277 4.625 4.350 -0.004 0.000 0.292 180 T C -1.380 173.310 174.700 -0.017 0.000 0.980 180 T CA -1.778 60.312 62.100 -0.016 0.000 1.091 180 T CB 0.714 69.573 68.868 -0.015 0.000 0.936 180 T HN -0.035 nan 8.240 nan 0.000 0.503 181 P HA 0.089 nan 4.420 nan 0.000 0.220 181 P C -0.187 177.104 177.300 -0.016 0.000 1.148 181 P CA 0.407 63.497 63.100 -0.017 0.000 0.803 181 P CB 0.260 31.949 31.700 -0.018 0.000 0.782 182 V N -0.850 119.054 119.914 -0.016 0.000 3.012 182 V HA 0.325 4.443 4.120 -0.004 0.000 0.307 182 V C -1.452 174.634 176.094 -0.014 0.000 1.166 182 V CA -1.121 61.170 62.300 -0.015 0.000 0.974 182 V CB 2.125 33.939 31.823 -0.014 0.000 1.040 182 V HN -0.235 nan 8.190 nan 0.000 0.428 183 N N 5.576 124.268 118.700 -0.013 0.000 2.468 183 N HA 0.391 5.129 4.740 -0.004 0.000 0.265 183 N C -0.392 175.112 175.510 -0.011 0.000 1.199 183 N CA 0.324 53.366 53.050 -0.012 0.000 0.928 183 N CB 0.583 39.063 38.487 -0.012 0.000 1.059 183 N HN 0.760 nan 8.380 nan 0.000 0.467 184 I N -0.988 119.576 120.570 -0.009 0.000 2.545 184 I HA 0.498 4.666 4.170 -0.004 0.000 0.292 184 I C -0.777 175.337 176.117 -0.005 0.000 1.040 184 I CA -1.002 60.293 61.300 -0.009 0.000 1.068 184 I CB 1.813 39.806 38.000 -0.012 0.000 1.251 184 I HN 0.038 nan 8.210 nan 0.000 0.424 185 I N 5.098 125.665 120.570 -0.006 0.000 2.297 185 I HA 0.447 4.615 4.170 -0.004 0.000 0.291 185 I C 0.954 177.069 176.117 -0.005 0.000 1.033 185 I CA 0.095 61.394 61.300 -0.003 0.000 1.253 185 I CB 0.579 38.576 38.000 -0.005 0.000 1.396 185 I HN 0.891 nan 8.210 nan 0.000 0.476 186 G N 5.701 114.501 108.800 0.000 0.000 2.537 186 G HA2 0.349 4.307 3.960 -0.004 0.000 0.297 186 G HA3 0.349 4.307 3.960 -0.004 0.000 0.297 186 G C 0.911 175.812 174.900 0.001 0.000 1.310 186 G CA -0.530 44.570 45.100 0.000 0.000 1.027 186 G HN 0.579 nan 8.290 nan 0.000 0.505 187 R N 0.150 120.651 120.500 0.002 0.000 2.159 187 R HA -0.151 4.187 4.340 -0.004 0.000 0.237 187 R C 2.407 178.710 176.300 0.006 0.000 1.131 187 R CA 1.491 57.592 56.100 0.002 0.000 0.982 187 R CB -0.186 30.116 30.300 0.004 0.000 0.868 187 R HN 0.713 nan 8.270 nan 0.000 0.453 188 N N 1.251 119.957 118.700 0.011 0.000 2.149 188 N HA -0.197 4.541 4.740 -0.004 0.000 0.188 188 N C 1.581 177.100 175.510 0.014 0.000 1.019 188 N CA 1.514 54.572 53.050 0.015 0.000 0.857 188 N CB -0.296 38.204 38.487 0.021 0.000 0.997 188 N HN 0.296 nan 8.380 nan 0.000 0.426 189 L N -0.118 121.112 121.223 0.011 0.000 2.408 189 L HA 0.206 4.544 4.340 -0.004 0.000 0.215 189 L C 2.463 179.333 176.870 0.000 0.000 1.081 189 L CA 0.022 54.868 54.840 0.011 0.000 0.840 189 L CB -0.148 41.919 42.059 0.013 0.000 1.002 189 L HN 0.014 nan 8.230 nan 0.000 0.468 190 L N 0.153 121.373 121.223 -0.006 0.000 2.083 190 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 190 L C 2.803 179.662 176.870 -0.019 0.000 1.083 190 L CA 1.919 56.748 54.840 -0.020 0.000 0.752 190 L CB -0.888 41.160 42.059 -0.018 0.000 0.899 190 L HN 0.443 nan 8.230 nan 0.000 0.433 191 T N -3.675 110.874 114.554 -0.007 0.000 2.867 191 T HA -0.202 4.146 4.350 -0.004 0.000 0.268 191 T C 1.756 176.456 174.700 0.000 0.000 1.057 191 T CA 0.829 62.927 62.100 -0.004 0.000 1.136 191 T CB -0.232 68.638 68.868 0.002 0.000 0.874 191 T HN 0.365 nan 8.240 nan 0.000 0.466 192 Q N 0.910 120.713 119.800 0.005 0.000 2.167 192 Q HA 0.080 4.418 4.340 -0.004 0.000 0.202 192 Q C 2.328 178.340 176.000 0.020 0.000 0.970 192 Q CA 1.327 57.139 55.803 0.016 0.000 0.855 192 Q CB -0.380 28.372 28.738 0.023 0.000 0.911 192 Q HN 0.843 nan 8.270 nan 0.000 0.438 193 I N -3.973 116.594 120.570 -0.005 0.000 3.812 193 I HA 0.343 4.511 4.170 -0.004 0.000 0.320 193 I C 0.773 176.846 176.117 -0.072 0.000 1.276 193 I CA 0.477 61.755 61.300 -0.036 0.000 1.164 193 I CB -0.076 37.845 38.000 -0.131 0.000 1.009 193 I HN 0.120 nan 8.210 nan 0.000 0.431 194 G N 1.963 110.743 108.800 -0.034 0.000 2.198 194 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.257 194 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.257 194 G C 0.289 175.161 174.900 -0.048 0.000 1.042 194 G CA 0.110 45.193 45.100 -0.029 0.000 0.791 194 G HN 0.947 nan 8.290 nan 0.000 0.502 195 A N 0.035 122.821 122.820 -0.057 0.000 2.363 195 A HA 0.885 5.203 4.320 -0.004 0.000 0.270 195 A C 0.746 178.314 177.584 -0.028 0.000 1.121 195 A CA 0.927 52.932 52.037 -0.053 0.000 0.800 195 A CB 0.706 19.670 19.000 -0.060 0.000 1.052 195 A HN 1.852 nan 8.150 nan 0.000 0.493 196 T N -0.071 114.471 114.554 -0.021 0.000 2.896 196 T HA 0.651 4.998 4.350 -0.004 0.000 0.297 196 T C -0.589 174.114 174.700 0.006 0.000 1.108 196 T CA -0.706 61.389 62.100 -0.008 0.000 1.004 196 T CB 0.935 69.796 68.868 -0.011 0.000 1.159 196 T HN 0.461 nan 8.240 nan 0.000 0.499 197 L N 2.049 123.288 121.223 0.025 0.000 2.289 197 L HA 0.556 4.894 4.340 -0.004 0.000 0.285 197 L C -0.217 176.701 176.870 0.079 0.000 1.049 197 L CA -0.778 54.102 54.840 0.067 0.000 0.804 197 L CB 0.975 43.096 42.059 0.102 0.000 1.195 197 L HN 0.715 nan 8.230 nan 0.000 0.428 198 N N 4.361 123.128 118.700 0.112 0.000 2.260 198 N HA 0.626 5.364 4.740 -0.004 0.000 0.293 198 N C -1.290 174.338 175.510 0.196 0.000 1.058 198 N CA -0.308 52.778 53.050 0.061 0.000 0.824 198 N CB 2.815 41.310 38.487 0.013 0.000 1.551 198 N HN 0.388 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574