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 1ec3_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 0.000 177.309 177.300 0.015 0.000 1.155 101 P CA 0.000 63.115 63.100 0.025 0.000 0.800 101 P CB 0.000 31.717 31.700 0.028 0.000 0.726 102 Q N 0.681 120.494 119.800 0.023 0.000 2.333 102 Q HA 0.676 5.023 4.340 0.012 0.000 0.268 102 Q C -1.220 174.798 176.000 0.031 0.000 1.007 102 Q CA -0.639 55.180 55.803 0.025 0.000 0.810 102 Q CB 1.070 29.828 28.738 0.034 0.000 1.264 102 Q HN 0.373 nan 8.270 nan 0.000 0.452 103 I N 3.939 124.523 120.570 0.023 0.000 2.362 103 I HA 0.285 4.462 4.170 0.012 0.000 0.289 103 I C 0.494 176.626 176.117 0.025 0.000 0.994 103 I CA -0.709 60.607 61.300 0.026 0.000 1.158 103 I CB 1.832 39.837 38.000 0.008 0.000 1.315 103 I HN 0.698 nan 8.210 nan 0.000 0.451 104 T N 3.504 118.094 114.554 0.059 0.000 2.788 104 T HA 0.488 4.845 4.350 0.012 0.000 0.280 104 T C 0.449 175.125 174.700 -0.040 0.000 0.984 104 T CA -0.597 61.529 62.100 0.043 0.000 0.972 104 T CB 1.275 70.285 68.868 0.236 0.000 1.039 104 T HN 0.483 nan 8.240 nan 0.000 0.530 105 L N -0.461 120.618 121.223 -0.240 0.000 3.066 105 L HA 0.335 4.682 4.340 0.012 0.000 0.265 105 L C 0.977 177.678 176.870 -0.282 0.000 1.232 105 L CA -0.564 54.127 54.840 -0.248 0.000 1.031 105 L CB -0.217 41.676 42.059 -0.276 0.000 1.379 105 L HN 0.749 nan 8.230 nan 0.000 0.563 106 W N 0.594 121.889 121.300 -0.008 0.000 2.465 106 W HA -0.008 4.659 4.660 0.012 0.000 0.268 106 W C 1.119 177.633 176.519 -0.008 0.000 1.242 106 W CA 0.294 57.634 57.345 -0.008 0.000 1.248 106 W CB 0.006 29.463 29.460 -0.005 0.000 1.118 106 W HN 0.210 nan 8.180 nan 0.000 0.587 107 Q N -0.565 119.329 119.800 0.156 0.000 2.458 107 Q HA 0.393 4.740 4.340 0.012 0.000 0.282 107 Q C -0.202 175.819 176.000 0.034 0.000 1.106 107 Q CA -1.228 54.629 55.803 0.090 0.000 0.814 107 Q CB 1.864 30.657 28.738 0.093 0.000 1.425 107 Q HN -0.160 nan 8.270 nan 0.000 0.437 108 R N 2.050 122.562 120.500 0.020 0.000 2.570 108 R HA 0.066 4.414 4.340 0.012 0.000 0.277 108 R C -1.946 174.355 176.300 0.003 0.000 1.039 108 R CA -0.919 55.182 56.100 0.001 0.000 1.065 108 R CB -0.063 30.238 30.300 0.001 0.000 0.964 108 R HN 0.287 nan 8.270 nan 0.000 0.428 109 P HA 0.047 nan 4.420 nan 0.000 0.237 109 P C -0.692 176.605 177.300 -0.005 0.000 1.788 109 P CA 0.245 63.341 63.100 -0.007 0.000 1.061 109 P CB 0.089 31.778 31.700 -0.019 0.000 1.967 110 L N 2.891 124.115 121.223 0.002 0.000 2.326 110 L HA 0.442 4.789 4.340 0.012 0.000 0.278 110 L C 0.936 177.808 176.870 0.003 0.000 1.092 110 L CA -0.738 54.102 54.840 0.001 0.000 0.810 110 L CB 1.472 43.534 42.059 0.004 0.000 1.153 110 L HN 0.111 nan 8.230 nan 0.000 0.439 111 V N -0.592 119.323 119.914 0.001 0.000 3.141 111 V HA 0.629 4.756 4.120 0.012 0.000 0.312 111 V C -0.176 175.921 176.094 0.005 0.000 1.157 111 V CA -0.664 61.638 62.300 0.004 0.000 1.041 111 V CB 1.944 33.767 31.823 -0.000 0.000 1.071 111 V HN 0.627 nan 8.190 nan 0.000 0.441 112 T N 3.528 118.088 114.554 0.009 0.000 2.799 112 T HA 0.730 5.087 4.350 0.012 0.000 0.286 112 T C -0.106 174.600 174.700 0.010 0.000 0.973 112 T CA -0.046 62.059 62.100 0.008 0.000 1.035 112 T CB 0.708 69.582 68.868 0.010 0.000 0.932 112 T HN 0.921 nan 8.240 nan 0.000 0.469 113 I N -0.215 120.359 120.570 0.006 0.000 2.846 113 I HA 0.759 4.936 4.170 0.012 0.000 0.307 113 I C -0.691 175.428 176.117 0.003 0.000 1.053 113 I CA -1.230 60.074 61.300 0.007 0.000 1.050 113 I CB 2.222 40.224 38.000 0.002 0.000 1.239 113 I HN 0.354 nan 8.210 nan 0.000 0.439 114 K N 5.085 125.488 120.400 0.005 0.000 2.413 114 K HA 0.695 5.022 4.320 0.012 0.000 0.257 114 K C -1.848 174.749 176.600 -0.005 0.000 0.946 114 K CA -0.679 55.608 56.287 -0.001 0.000 0.823 114 K CB 2.165 34.666 32.500 0.003 0.000 1.109 114 K HN 0.830 nan 8.250 nan 0.000 0.427 115 I N 2.435 122.996 120.570 -0.015 0.000 2.644 115 I HA 0.343 4.520 4.170 0.012 0.000 0.291 115 I C 0.254 176.352 176.117 -0.031 0.000 1.180 115 I CA 0.058 61.344 61.300 -0.023 0.000 1.040 115 I CB 1.861 39.842 38.000 -0.032 0.000 1.255 115 I HN 0.873 nan 8.210 nan 0.000 0.422 116 G N 4.590 113.372 108.800 -0.031 0.000 2.249 116 G HA2 -0.146 3.821 3.960 0.012 0.000 0.273 116 G HA3 -0.146 3.821 3.960 0.012 0.000 0.273 116 G C 1.029 175.915 174.900 -0.024 0.000 1.036 116 G CA 0.478 45.558 45.100 -0.034 0.000 0.824 116 G HN 2.112 nan 8.290 nan 0.000 0.504 117 G N -2.011 106.779 108.800 -0.017 0.000 2.166 117 G HA2 -0.220 3.747 3.960 0.012 0.000 0.260 117 G HA3 -0.220 3.747 3.960 0.012 0.000 0.260 117 G C 0.203 175.095 174.900 -0.013 0.000 0.986 117 G CA 1.339 46.432 45.100 -0.012 0.000 0.683 117 G HN 1.365 nan 8.290 nan 0.000 0.527 118 Q N -0.827 118.964 119.800 -0.016 0.000 2.345 118 Q HA 0.749 5.096 4.340 0.012 0.000 0.268 118 Q C -0.085 175.907 176.000 -0.013 0.000 1.054 118 Q CA -0.931 54.863 55.803 -0.015 0.000 0.835 118 Q CB 2.088 30.814 28.738 -0.021 0.000 1.339 118 Q HN 0.276 nan 8.270 nan 0.000 0.447 119 L N 1.989 123.206 121.223 -0.010 0.000 2.289 119 L HA 0.531 4.878 4.340 0.012 0.000 0.285 119 L C -0.261 176.604 176.870 -0.009 0.000 1.049 119 L CA -0.333 54.503 54.840 -0.007 0.000 0.804 119 L CB 0.810 42.867 42.059 -0.003 0.000 1.195 119 L HN 0.473 nan 8.230 nan 0.000 0.428 120 K N 2.259 122.654 120.400 -0.008 0.000 2.480 120 K HA 0.498 4.825 4.320 0.012 0.000 0.258 120 K C -1.201 175.395 176.600 -0.006 0.000 0.990 120 K CA -0.933 55.348 56.287 -0.010 0.000 0.857 120 K CB 2.594 35.084 32.500 -0.015 0.000 1.384 120 K HN 0.444 nan 8.250 nan 0.000 0.446 121 E N 0.615 120.811 120.200 -0.006 0.000 2.204 121 E HA 0.579 4.936 4.350 0.012 0.000 0.276 121 E C -1.194 175.402 176.600 -0.006 0.000 0.974 121 E CA -0.700 55.698 56.400 -0.004 0.000 0.815 121 E CB 1.887 31.586 29.700 -0.003 0.000 1.119 121 E HN 0.574 nan 8.360 nan 0.000 0.393 122 A N 2.635 125.452 122.820 -0.005 0.000 2.539 122 A HA 0.524 4.851 4.320 0.012 0.000 0.296 122 A C -1.670 175.910 177.584 -0.007 0.000 1.073 122 A CA -0.712 51.321 52.037 -0.007 0.000 0.700 122 A CB 1.221 20.217 19.000 -0.008 0.000 1.296 122 A HN 0.474 nan 8.150 nan 0.000 0.405 123 L N 1.581 122.798 121.223 -0.009 0.000 2.275 123 L HA 0.546 4.893 4.340 0.012 0.000 0.288 123 L C -0.712 176.150 176.870 -0.013 0.000 1.046 123 L CA -0.278 54.556 54.840 -0.011 0.000 0.805 123 L CB 0.792 42.844 42.059 -0.012 0.000 1.193 123 L HN 0.595 nan 8.230 nan 0.000 0.426 124 L N 4.905 126.118 121.223 -0.016 0.000 2.385 124 L HA 0.260 4.607 4.340 0.012 0.000 0.281 124 L C -0.512 176.345 176.870 -0.021 0.000 1.106 124 L CA -0.043 54.785 54.840 -0.020 0.000 0.856 124 L CB 0.334 42.378 42.059 -0.024 0.000 1.186 124 L HN 0.599 nan 8.230 nan 0.000 0.453 125 D N 1.917 122.306 120.400 -0.018 0.000 2.454 125 D HA 0.110 4.757 4.640 0.012 0.000 0.247 125 D C 1.163 177.453 176.300 -0.017 0.000 1.129 125 D CA -0.421 53.568 54.000 -0.019 0.000 0.877 125 D CB 1.489 42.279 40.800 -0.016 0.000 1.082 125 D HN 0.567 nan 8.370 nan 0.000 0.537 126 T N -0.152 114.390 114.554 -0.020 0.000 3.051 126 T HA 0.025 4.382 4.350 0.012 0.000 0.269 126 T C 1.646 176.337 174.700 -0.014 0.000 1.127 126 T CA 0.650 62.741 62.100 -0.015 0.000 1.107 126 T CB 0.061 68.920 68.868 -0.016 0.000 0.898 126 T HN 0.307 nan 8.240 nan 0.000 0.517 127 G N 0.490 109.279 108.800 -0.018 0.000 2.985 127 G HA2 0.514 4.481 3.960 0.012 0.000 0.209 127 G HA3 0.514 4.481 3.960 0.012 0.000 0.209 127 G C 0.401 175.295 174.900 -0.011 0.000 1.165 127 G CA 0.014 45.104 45.100 -0.016 0.000 0.776 127 G HN 0.805 nan 8.290 nan 0.000 0.541 128 A N 0.388 123.203 122.820 -0.009 0.000 2.288 128 A HA 0.549 4.876 4.320 0.012 0.000 0.320 128 A C 0.586 178.169 177.584 -0.001 0.000 1.217 128 A CA -0.504 51.530 52.037 -0.004 0.000 0.840 128 A CB 0.970 19.967 19.000 -0.005 0.000 1.179 128 A HN 0.029 nan 8.150 nan 0.000 0.504 129 D N 0.897 121.298 120.400 0.002 0.000 2.144 129 D HA -0.038 4.609 4.640 0.012 0.000 0.200 129 D C 0.019 176.324 176.300 0.008 0.000 0.978 129 D CA 1.498 55.501 54.000 0.005 0.000 0.833 129 D CB 0.255 41.059 40.800 0.006 0.000 0.961 129 D HN 0.619 nan 8.370 nan 0.000 0.470 130 D N -0.496 119.909 120.400 0.009 0.000 2.414 130 D HA 0.268 4.915 4.640 0.012 0.000 0.241 130 D C -0.314 175.993 176.300 0.012 0.000 1.008 130 D CA -0.315 53.694 54.000 0.014 0.000 1.001 130 D CB 1.474 42.285 40.800 0.019 0.000 1.277 130 D HN -0.268 nan 8.370 nan 0.000 0.538 131 T N 0.553 115.118 114.554 0.017 0.000 2.749 131 T HA 0.441 4.798 4.350 0.012 0.000 0.287 131 T C -0.203 174.507 174.700 0.017 0.000 0.970 131 T CA -0.497 61.611 62.100 0.014 0.000 0.980 131 T CB 0.842 69.719 68.868 0.015 0.000 0.924 131 T HN 0.036 nan 8.240 nan 0.000 0.456 132 V N 5.628 125.547 119.914 0.008 0.000 2.444 132 V HA 0.513 4.640 4.120 0.012 0.000 0.294 132 V C -0.300 175.792 176.094 -0.003 0.000 1.022 132 V CA -0.871 61.433 62.300 0.006 0.000 0.850 132 V CB 1.383 33.208 31.823 0.003 0.000 0.992 132 V HN 0.729 nan 8.190 nan 0.000 0.426 133 L N 2.993 124.211 121.223 -0.007 0.000 2.330 133 L HA 0.607 4.954 4.340 0.012 0.000 0.271 133 L C 0.433 177.287 176.870 -0.028 0.000 1.013 133 L CA -0.797 54.031 54.840 -0.021 0.000 0.816 133 L CB 2.116 44.156 42.059 -0.032 0.000 1.287 133 L HN 0.596 nan 8.230 nan 0.000 0.435 134 E N 0.515 120.697 120.200 -0.031 0.000 2.409 134 E HA -0.006 4.352 4.350 0.012 0.000 0.257 134 E C -0.439 176.133 176.600 -0.047 0.000 1.150 134 E CA -0.366 56.014 56.400 -0.034 0.000 0.942 134 E CB 0.487 30.170 29.700 -0.029 0.000 0.979 134 E HN 0.336 nan 8.360 nan 0.000 0.447 135 E N 2.128 122.299 120.200 -0.048 0.000 2.765 135 E HA -0.067 4.290 4.350 0.012 0.000 0.256 135 E C -0.658 175.903 176.600 -0.065 0.000 0.935 135 E CA 0.959 57.323 56.400 -0.060 0.000 0.954 135 E CB -0.026 29.643 29.700 -0.052 0.000 0.908 135 E HN 0.447 nan 8.360 nan 0.000 0.500 136 M N 0.895 120.443 119.600 -0.087 0.000 2.895 136 M HA 0.437 4.924 4.480 0.012 0.000 0.271 136 M C -1.170 175.053 176.300 -0.128 0.000 1.174 136 M CA -0.882 54.361 55.300 -0.095 0.000 0.816 136 M CB 1.441 33.982 32.600 -0.098 0.000 1.647 136 M HN 0.091 nan 8.290 nan 0.000 0.506 137 S N 1.529 117.158 115.700 -0.118 0.000 2.480 137 S HA 0.814 5.291 4.470 0.012 0.000 0.286 137 S C -0.755 173.726 174.600 -0.199 0.000 1.180 137 S CA -0.700 57.424 58.200 -0.126 0.000 1.075 137 S CB 0.669 63.831 63.200 -0.064 0.000 0.996 137 S HN 0.485 nan 8.310 nan 0.000 0.487 138 L N 3.993 125.029 121.223 -0.312 0.000 2.371 138 L HA 0.602 4.949 4.340 0.012 0.000 0.262 138 L C -2.072 174.697 176.870 -0.169 0.000 1.006 138 L CA -2.100 52.499 54.840 -0.401 0.000 0.818 138 L CB 2.094 43.572 42.059 -0.967 0.000 1.354 138 L HN 0.434 nan 8.230 nan 0.000 0.415 139 P HA 0.424 nan 4.420 nan 0.000 0.276 139 P C -0.028 177.397 177.300 0.208 0.000 1.252 139 P CA 0.185 63.330 63.100 0.075 0.000 0.802 139 P CB 1.254 32.980 31.700 0.043 0.000 1.035 140 G N 0.750 109.665 108.800 0.191 0.000 2.725 140 G HA2 -0.159 3.808 3.960 0.012 0.000 0.220 140 G HA3 -0.159 3.808 3.960 0.012 0.000 0.220 140 G C -0.737 174.310 174.900 0.244 0.000 1.357 140 G CA -0.698 44.521 45.100 0.198 0.000 0.866 140 G HN 0.758 nan 8.290 nan 0.000 0.548 141 R N -0.262 120.319 120.500 0.135 0.000 2.532 141 R HA 0.614 4.961 4.340 0.012 0.000 0.272 141 R C 0.360 176.644 176.300 -0.025 0.000 1.032 141 R CA -0.159 55.962 56.100 0.035 0.000 1.089 141 R CB 1.000 31.257 30.300 -0.071 0.000 1.098 141 R HN 0.723 nan 8.270 nan 0.000 0.526 142 W N 0.747 121.862 121.300 -0.308 0.000 2.799 142 W HA 0.588 5.250 4.660 0.003 0.000 0.349 142 W C -1.153 175.202 176.519 -0.274 0.000 1.100 142 W CA -1.029 55.999 57.345 -0.529 0.000 1.174 142 W CB 0.624 29.515 29.460 -0.948 0.000 1.427 142 W HN 0.304 nan 8.180 nan 0.000 0.547 143 K N 1.847 122.246 120.400 -0.002 0.000 2.281 143 K HA 0.506 4.833 4.320 0.012 0.000 0.242 143 K C -2.443 174.265 176.600 0.180 0.000 0.971 143 K CA -1.709 54.540 56.287 -0.063 0.000 0.834 143 K CB 2.621 35.091 32.500 -0.050 0.000 1.181 143 K HN 0.109 nan 8.250 nan 0.000 0.435 144 P HA 0.259 nan 4.420 nan 0.000 0.284 144 P C -1.487 175.881 177.300 0.114 0.000 1.258 144 P CA -0.428 62.799 63.100 0.211 0.000 0.824 144 P CB 1.298 33.082 31.700 0.140 0.000 1.038 145 K N 1.931 122.395 120.400 0.107 0.000 2.557 145 K HA 0.482 4.809 4.320 0.012 0.000 0.261 145 K C -1.168 175.462 176.600 0.050 0.000 0.932 145 K CA -0.671 55.654 56.287 0.063 0.000 0.829 145 K CB 1.603 34.136 32.500 0.055 0.000 1.358 145 K HN 0.349 nan 8.250 nan 0.000 0.430 146 M N 5.627 125.248 119.600 0.035 0.000 2.227 146 M HA 0.430 4.917 4.480 0.012 0.000 0.335 146 M C -0.329 175.983 176.300 0.020 0.000 1.053 146 M CA -0.724 54.592 55.300 0.026 0.000 0.973 146 M CB 0.874 33.488 32.600 0.022 0.000 1.623 146 M HN 0.582 nan 8.290 nan 0.000 0.434 147 I N -0.314 120.265 120.570 0.016 0.000 2.646 147 I HA 0.968 5.145 4.170 0.012 0.000 0.299 147 I C 0.026 176.148 176.117 0.008 0.000 1.036 147 I CA -0.882 60.425 61.300 0.012 0.000 1.074 147 I CB 2.236 40.243 38.000 0.012 0.000 1.258 147 I HN 0.632 nan 8.210 nan 0.000 0.430 148 G N 2.343 111.146 108.800 0.006 0.000 2.416 148 G HA2 0.714 4.681 3.960 0.012 0.000 0.329 148 G HA3 0.714 4.681 3.960 0.012 0.000 0.329 148 G C -0.538 174.362 174.900 0.001 0.000 1.173 148 G CA -0.595 44.507 45.100 0.003 0.000 0.929 148 G HN 1.068 nan 8.290 nan 0.000 0.475 149 G N 0.153 108.953 108.800 -0.001 0.000 3.222 149 G HA2 0.432 4.399 3.960 0.012 0.000 0.263 149 G HA3 0.432 4.399 3.960 0.012 0.000 0.263 149 G C 0.620 175.518 174.900 -0.004 0.000 1.312 149 G CA -0.477 44.621 45.100 -0.003 0.000 0.934 149 G HN 0.549 nan 8.290 nan 0.000 0.577 150 I N 0.559 121.125 120.570 -0.006 0.000 2.286 150 I HA 0.044 4.221 4.170 0.012 0.000 0.248 150 I C 2.414 178.527 176.117 -0.005 0.000 1.115 150 I CA 2.207 63.503 61.300 -0.007 0.000 1.392 150 I CB -0.218 37.777 38.000 -0.009 0.000 1.065 150 I HN 0.455 nan 8.210 nan 0.000 0.418 151 G N -0.893 107.904 108.800 -0.005 0.000 2.985 151 G HA2 0.489 4.456 3.960 0.012 0.000 0.209 151 G HA3 0.489 4.456 3.960 0.012 0.000 0.209 151 G C 0.736 175.634 174.900 -0.002 0.000 1.165 151 G CA 0.454 45.552 45.100 -0.004 0.000 0.776 151 G HN 0.832 nan 8.290 nan 0.000 0.541 152 G N -2.096 106.703 108.800 -0.002 0.000 2.250 152 G HA2 0.469 4.436 3.960 0.012 0.000 0.252 152 G HA3 0.469 4.436 3.960 0.012 0.000 0.252 152 G C -0.559 174.342 174.900 0.001 0.000 1.325 152 G CA -0.426 44.673 45.100 -0.000 0.000 1.091 152 G HN 1.068 nan 8.290 nan 0.000 0.476 153 F N 0.443 120.394 119.950 0.002 0.000 2.483 153 F HA 0.935 5.470 4.527 0.012 0.000 0.329 153 F C 0.647 176.450 175.800 0.004 0.000 1.064 153 F CA -0.592 57.411 58.000 0.004 0.000 0.986 153 F CB 1.228 nan 39.000 nan 0.000 1.218 153 F HN 1.136 nan 8.300 nan 0.000 0.484 154 I N -0.356 120.217 120.570 0.005 0.000 2.969 154 I HA 0.762 4.939 4.170 0.012 0.000 0.307 154 I C -1.148 174.973 176.117 0.008 0.000 1.149 154 I CA -1.485 59.818 61.300 0.004 0.000 1.008 154 I CB 2.371 40.370 38.000 -0.002 0.000 1.232 154 I HN 0.513 nan 8.210 nan 0.000 0.435 155 K N 3.373 123.778 120.400 0.008 0.000 2.183 155 K HA 0.696 5.023 4.320 0.012 0.000 0.274 155 K C -0.844 175.754 176.600 -0.003 0.000 1.009 155 K CA -0.434 55.862 56.287 0.016 0.000 0.888 155 K CB 1.380 33.897 32.500 0.027 0.000 1.078 155 K HN 0.666 nan 8.250 nan 0.000 0.459 156 V N 0.763 120.680 119.914 0.006 0.000 3.141 156 V HA 0.684 4.811 4.120 0.012 0.000 0.312 156 V C -0.846 175.228 176.094 -0.033 0.000 1.157 156 V CA -1.154 61.130 62.300 -0.026 0.000 1.041 156 V CB 1.969 33.791 31.823 -0.001 0.000 1.071 156 V HN 0.690 nan 8.190 nan 0.000 0.441 157 R N 1.574 122.001 120.500 -0.121 0.000 2.294 157 R HA 0.497 4.844 4.340 0.012 0.000 0.319 157 R C -0.765 175.531 176.300 -0.006 0.000 0.984 157 R CA -0.445 55.536 56.100 -0.197 0.000 0.861 157 R CB 1.859 31.735 30.300 -0.706 0.000 1.104 157 R HN 0.894 nan 8.270 nan 0.000 0.451 158 Q N 3.316 123.145 119.800 0.047 0.000 2.314 158 Q HA 0.243 4.590 4.340 0.012 0.000 0.259 158 Q C -1.489 174.480 176.000 -0.052 0.000 0.951 158 Q CA -0.511 55.325 55.803 0.055 0.000 0.909 158 Q CB 0.831 29.610 28.738 0.068 0.000 1.236 158 Q HN 0.502 nan 8.270 nan 0.000 0.444 159 Y N 2.070 122.432 120.300 0.104 0.000 2.352 159 Y HA 0.347 4.902 4.550 0.009 0.000 0.339 159 Y C -0.146 175.793 175.900 0.065 0.000 0.992 159 Y CA -0.773 57.387 58.100 0.099 0.000 1.100 159 Y CB 1.588 40.091 38.460 0.073 0.000 1.192 159 Y HN 0.570 nan 8.280 nan 0.000 0.458 160 D N 1.600 122.111 120.400 0.186 0.000 2.268 160 D HA 0.160 4.807 4.640 0.012 0.000 0.249 160 D C -0.364 175.999 176.300 0.105 0.000 1.008 160 D CA -0.502 53.568 54.000 0.117 0.000 0.939 160 D CB 1.499 42.343 40.800 0.073 0.000 1.170 160 D HN 0.602 nan 8.370 nan 0.000 0.468 161 Q N 0.191 120.035 119.800 0.074 0.000 2.452 161 Q HA -0.177 4.170 4.340 0.012 0.000 0.318 161 Q C -0.850 175.184 176.000 0.057 0.000 1.386 161 Q CA 0.245 56.082 55.803 0.057 0.000 0.872 161 Q CB -0.580 28.188 28.738 0.049 0.000 1.151 161 Q HN 0.321 nan 8.270 nan 0.000 0.417 162 I N 1.520 122.125 120.570 0.058 0.000 2.353 162 I HA 0.187 4.364 4.170 0.012 0.000 0.293 162 I C 0.345 176.477 176.117 0.024 0.000 0.992 162 I CA -0.703 60.621 61.300 0.040 0.000 1.268 162 I CB 1.030 39.051 38.000 0.034 0.000 1.387 162 I HN 0.248 nan 8.210 nan 0.000 0.478 163 L N 8.451 129.683 121.223 0.015 0.000 2.319 163 L HA 0.511 4.858 4.340 0.012 0.000 0.280 163 L C -0.543 176.331 176.870 0.007 0.000 1.099 163 L CA 0.346 55.194 54.840 0.013 0.000 0.828 163 L CB 0.493 42.558 42.059 0.010 0.000 1.150 163 L HN 0.540 nan 8.230 nan 0.000 0.442 164 I N 4.166 124.743 120.570 0.012 0.000 2.607 164 I HA 0.385 4.562 4.170 0.012 0.000 0.290 164 I C -1.144 174.985 176.117 0.021 0.000 1.129 164 I CA -0.481 60.825 61.300 0.010 0.000 1.042 164 I CB 1.754 39.759 38.000 0.008 0.000 1.242 164 I HN 0.730 nan 8.210 nan 0.000 0.421 165 E N 7.852 128.064 120.200 0.021 0.000 2.109 165 E HA 0.478 4.835 4.350 0.012 0.000 0.278 165 E C -1.316 175.309 176.600 0.041 0.000 0.954 165 E CA -0.650 55.771 56.400 0.035 0.000 0.779 165 E CB 1.248 30.964 29.700 0.026 0.000 1.093 165 E HN 0.520 nan 8.360 nan 0.000 0.401 166 I N 4.182 124.789 120.570 0.062 0.000 2.355 166 I HA 0.151 4.329 4.170 0.012 0.000 0.288 166 I C 0.160 176.328 176.117 0.085 0.000 0.999 166 I CA -0.785 60.543 61.300 0.047 0.000 1.163 166 I CB 1.261 39.272 38.000 0.018 0.000 1.316 166 I HN 0.730 nan 8.210 nan 0.000 0.454 167 C N 5.598 124.939 119.300 0.068 0.000 4.165 167 C HA -0.184 4.283 4.460 0.012 0.000 0.299 167 C C 1.641 176.746 174.990 0.191 0.000 1.445 167 C CA 0.896 59.973 59.018 0.098 0.000 2.029 167 C CB -2.478 25.300 27.740 0.064 0.000 1.288 167 C HN 1.300 nan 8.230 nan 0.000 0.752 168 G N -1.474 107.406 108.800 0.134 0.000 2.199 168 G HA2 -0.234 3.733 3.960 0.012 0.000 0.254 168 G HA3 -0.234 3.733 3.960 0.012 0.000 0.254 168 G C -0.304 174.618 174.900 0.037 0.000 0.982 168 G CA 0.562 45.709 45.100 0.078 0.000 0.632 168 G HN 0.822 nan 8.290 nan 0.000 0.529 169 H N 1.157 120.229 119.070 0.003 0.000 2.552 169 H HA 0.566 5.129 4.556 0.012 0.000 0.311 169 H C 0.442 175.772 175.328 0.003 0.000 1.071 169 H CA -0.213 55.837 56.048 0.004 0.000 1.307 169 H CB 0.942 30.707 29.762 0.005 0.000 1.416 169 H HN 0.206 nan 8.280 nan 0.000 0.464 170 K N 2.161 122.606 120.400 0.076 0.000 2.249 170 K HA 0.641 4.968 4.320 0.012 0.000 0.280 170 K C -0.427 176.207 176.600 0.057 0.000 1.033 170 K CA -0.490 55.827 56.287 0.051 0.000 0.946 170 K CB 1.157 33.669 32.500 0.021 0.000 1.005 170 K HN 0.660 nan 8.250 nan 0.000 0.469 171 A N 3.640 126.488 122.820 0.046 0.000 2.454 171 A HA 0.720 5.047 4.320 0.012 0.000 0.302 171 A C -0.922 176.679 177.584 0.030 0.000 1.079 171 A CA -0.825 51.236 52.037 0.039 0.000 0.731 171 A CB 0.988 20.010 19.000 0.037 0.000 1.299 171 A HN 0.694 nan 8.150 nan 0.000 0.413 172 I N 1.645 122.232 120.570 0.028 0.000 2.497 172 I HA 0.613 4.791 4.170 0.012 0.000 0.284 172 I C 0.401 176.536 176.117 0.030 0.000 1.060 172 I CA -0.149 61.168 61.300 0.027 0.000 1.071 172 I CB 1.871 39.886 38.000 0.025 0.000 1.216 172 I HN 0.921 nan 8.210 nan 0.000 0.442 173 G N 3.321 112.141 108.800 0.034 0.000 2.634 173 G HA2 0.403 4.370 3.960 0.012 0.000 0.309 173 G HA3 0.403 4.370 3.960 0.012 0.000 0.309 173 G C -1.179 173.752 174.900 0.050 0.000 1.299 173 G CA -0.396 44.727 45.100 0.038 0.000 0.798 173 G HN 0.262 nan 8.290 nan 0.000 0.490 174 T N 0.291 114.876 114.554 0.052 0.000 2.884 174 T HA 0.518 4.875 4.350 0.012 0.000 0.298 174 T C -0.280 174.462 174.700 0.071 0.000 0.998 174 T CA 0.082 62.224 62.100 0.069 0.000 1.124 174 T CB 1.262 70.166 68.868 0.059 0.000 0.931 174 T HN 0.497 nan 8.240 nan 0.000 0.531 175 V N 4.636 124.612 119.914 0.103 0.000 2.709 175 V HA 0.467 4.594 4.120 0.012 0.000 0.308 175 V C -0.355 175.822 176.094 0.138 0.000 1.062 175 V CA -0.932 61.423 62.300 0.091 0.000 0.901 175 V CB 1.881 33.740 31.823 0.061 0.000 1.003 175 V HN 0.709 nan 8.190 nan 0.000 0.425 176 L N 4.366 125.644 121.223 0.093 0.000 2.322 176 L HA 0.746 5.093 4.340 0.012 0.000 0.279 176 L C -0.741 176.171 176.870 0.070 0.000 1.036 176 L CA -0.872 54.024 54.840 0.094 0.000 0.807 176 L CB 1.923 44.013 42.059 0.053 0.000 1.226 176 L HN 0.329 nan 8.230 nan 0.000 0.433 177 V N 1.489 121.447 119.914 0.074 0.000 2.540 177 V HA 0.941 5.068 4.120 0.012 0.000 0.302 177 V C 0.274 176.347 176.094 -0.035 0.000 1.035 177 V CA -0.239 62.069 62.300 0.014 0.000 0.873 177 V CB 1.451 33.287 31.823 0.021 0.000 0.992 177 V HN 1.012 nan 8.190 nan 0.000 0.428 178 G N 4.641 113.417 108.800 -0.040 0.000 2.340 178 G HA2 0.443 4.410 3.960 0.012 0.000 0.299 178 G HA3 0.443 4.410 3.960 0.012 0.000 0.299 178 G C -3.101 171.777 174.900 -0.036 0.000 1.291 178 G CA -0.563 44.508 45.100 -0.048 0.000 0.841 178 G HN 0.413 nan 8.290 nan 0.000 0.500 179 P HA 0.157 nan 4.420 nan 0.000 0.235 179 P C 0.085 177.375 177.300 -0.018 0.000 1.720 179 P CA 0.577 63.663 63.100 -0.024 0.000 1.003 179 P CB -0.255 31.432 31.700 -0.021 0.000 1.968 180 T N 1.355 115.898 114.554 -0.018 0.000 2.875 180 T HA 0.380 4.737 4.350 0.012 0.000 0.284 180 T C -1.490 173.202 174.700 -0.014 0.000 0.995 180 T CA -2.085 60.007 62.100 -0.014 0.000 1.060 180 T CB 0.984 69.845 68.868 -0.013 0.000 0.967 180 T HN -0.059 nan 8.240 nan 0.000 0.476 181 P HA 0.071 nan 4.420 nan 0.000 0.220 181 P C -0.173 177.120 177.300 -0.011 0.000 1.148 181 P CA 0.583 63.676 63.100 -0.011 0.000 0.803 181 P CB 0.063 31.758 31.700 -0.009 0.000 0.782 182 V N -5.608 114.299 119.914 -0.011 0.000 3.188 182 V HA 0.483 4.610 4.120 0.012 0.000 0.305 182 V C -1.069 175.018 176.094 -0.012 0.000 1.232 182 V CA -1.399 60.894 62.300 -0.011 0.000 1.043 182 V CB 1.846 33.664 31.823 -0.009 0.000 1.068 182 V HN -0.274 nan 8.190 nan 0.000 0.439 183 N N 1.746 120.439 118.700 -0.012 0.000 2.497 183 N HA 0.539 5.286 4.740 0.012 0.000 0.268 183 N C -0.801 174.703 175.510 -0.010 0.000 1.171 183 N CA 0.206 53.249 53.050 -0.012 0.000 0.948 183 N CB 1.195 39.674 38.487 -0.014 0.000 1.069 183 N HN 0.715 nan 8.380 nan 0.000 0.460 184 I N 3.090 123.655 120.570 -0.009 0.000 2.436 184 I HA 0.292 4.469 4.170 0.012 0.000 0.289 184 I C -0.243 175.870 176.117 -0.005 0.000 1.010 184 I CA -0.724 60.572 61.300 -0.007 0.000 1.098 184 I CB 1.674 39.670 38.000 -0.007 0.000 1.266 184 I HN 0.158 nan 8.210 nan 0.000 0.434 185 I N 5.565 126.131 120.570 -0.007 0.000 2.307 185 I HA 0.360 4.537 4.170 0.012 0.000 0.289 185 I C 0.860 176.973 176.117 -0.006 0.000 1.021 185 I CA 0.022 61.319 61.300 -0.005 0.000 1.224 185 I CB 0.580 38.574 38.000 -0.009 0.000 1.376 185 I HN 0.621 nan 8.210 nan 0.000 0.470 186 G N 5.658 114.457 108.800 -0.001 0.000 2.537 186 G HA2 0.357 4.324 3.960 0.012 0.000 0.297 186 G HA3 0.357 4.324 3.960 0.012 0.000 0.297 186 G C 0.903 175.803 174.900 -0.001 0.000 1.310 186 G CA -0.530 44.569 45.100 -0.001 0.000 1.027 186 G HN 0.574 nan 8.290 nan 0.000 0.505 187 R N 0.146 120.646 120.500 0.000 0.000 2.159 187 R HA -0.146 4.201 4.340 0.012 0.000 0.237 187 R C 2.374 178.677 176.300 0.004 0.000 1.131 187 R CA 1.455 57.555 56.100 0.001 0.000 0.982 187 R CB -0.171 30.130 30.300 0.002 0.000 0.868 187 R HN 0.711 nan 8.270 nan 0.000 0.453 188 N N 1.192 119.897 118.700 0.008 0.000 2.205 188 N HA -0.192 4.555 4.740 0.012 0.000 0.186 188 N C 1.521 177.038 175.510 0.012 0.000 1.015 188 N CA 1.456 54.513 53.050 0.012 0.000 0.862 188 N CB -0.232 38.265 38.487 0.017 0.000 0.986 188 N HN 0.307 nan 8.380 nan 0.000 0.429 189 L N -0.229 120.999 121.223 0.009 0.000 2.470 189 L HA 0.229 4.576 4.340 0.012 0.000 0.219 189 L C 2.384 179.254 176.870 0.000 0.000 1.071 189 L CA -0.015 54.831 54.840 0.009 0.000 0.850 189 L CB -0.105 41.959 42.059 0.010 0.000 1.040 189 L HN -0.013 nan 8.230 nan 0.000 0.475 190 L N 0.218 121.437 121.223 -0.006 0.000 2.131 190 L HA -0.174 4.173 4.340 0.012 0.000 0.210 190 L C 2.759 179.620 176.870 -0.014 0.000 1.092 190 L CA 1.902 56.732 54.840 -0.017 0.000 0.759 190 L CB -0.905 41.144 42.059 -0.016 0.000 0.903 190 L HN 0.441 nan 8.230 nan 0.000 0.435 191 T N -3.896 110.656 114.554 -0.003 0.000 2.904 191 T HA -0.182 4.175 4.350 0.012 0.000 0.267 191 T C 1.757 176.461 174.700 0.007 0.000 1.059 191 T CA 0.707 62.808 62.100 0.002 0.000 1.137 191 T CB -0.183 68.689 68.868 0.006 0.000 0.879 191 T HN 0.350 nan 8.240 nan 0.000 0.467 192 Q N 0.852 120.659 119.800 0.011 0.000 2.224 192 Q HA 0.087 4.434 4.340 0.012 0.000 0.203 192 Q C 2.175 178.194 176.000 0.032 0.000 0.970 192 Q CA 1.231 57.047 55.803 0.022 0.000 0.865 192 Q CB -0.356 28.398 28.738 0.026 0.000 0.922 192 Q HN 0.845 nan 8.270 nan 0.000 0.445 193 I N -4.503 116.074 120.570 0.012 0.000 3.875 193 I HA 0.385 4.562 4.170 0.012 0.000 0.329 193 I C 0.789 176.891 176.117 -0.024 0.000 1.295 193 I CA 0.372 61.672 61.300 0.001 0.000 1.129 193 I CB 0.071 38.011 38.000 -0.101 0.000 1.008 193 I HN 0.101 nan 8.210 nan 0.000 0.413 194 G N 1.619 110.415 108.800 -0.006 0.000 2.176 194 G HA2 -0.314 3.653 3.960 0.012 0.000 0.252 194 G HA3 -0.314 3.653 3.960 0.012 0.000 0.252 194 G C 0.241 175.126 174.900 -0.024 0.000 1.024 194 G CA 0.145 45.243 45.100 -0.005 0.000 0.755 194 G HN 0.612 nan 8.290 nan 0.000 0.507 195 C N 1.898 121.175 119.300 -0.038 0.000 2.585 195 C HA 0.775 5.242 4.460 0.012 0.000 0.406 195 C C 1.204 176.184 174.990 -0.017 0.000 1.312 195 C CA 0.800 59.794 59.018 -0.039 0.000 1.924 195 C CB -0.439 27.272 27.740 -0.049 0.000 2.578 195 C HN 1.094 nan 8.230 nan 0.000 0.580 196 T N 4.632 119.180 114.554 -0.009 0.000 2.901 196 T HA 0.608 4.965 4.350 0.012 0.000 0.293 196 T C -0.877 173.833 174.700 0.018 0.000 1.084 196 T CA -0.825 61.277 62.100 0.004 0.000 1.008 196 T CB 1.009 69.879 68.868 0.003 0.000 1.170 196 T HN 0.608 nan 8.240 nan 0.000 0.509 197 L N 2.034 123.282 121.223 0.041 0.000 2.309 197 L HA 0.575 4.922 4.340 0.012 0.000 0.282 197 L C -0.109 176.829 176.870 0.115 0.000 1.036 197 L CA -0.890 53.998 54.840 0.081 0.000 0.806 197 L CB 1.122 43.246 42.059 0.107 0.000 1.220 197 L HN 0.686 nan 8.230 nan 0.000 0.429 198 N N 3.679 122.466 118.700 0.146 0.000 2.235 198 N HA 0.694 5.442 4.740 0.012 0.000 0.293 198 N C -1.170 174.494 175.510 0.256 0.000 1.083 198 N CA -0.294 52.823 53.050 0.111 0.000 0.801 198 N CB 2.988 41.498 38.487 0.038 0.000 1.559 198 N HN 0.442 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.942 119.950 -0.014 0.000 2.286 199 F HA 0.000 4.534 4.527 0.012 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 199 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574