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 1ec2_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 0.000 177.311 177.300 0.018 0.000 1.155 101 P CA 0.000 63.117 63.100 0.029 0.000 0.800 101 P CB 0.000 31.718 31.700 0.030 0.000 0.726 102 Q N 0.715 120.530 119.800 0.024 0.000 2.333 102 Q HA 0.667 5.016 4.340 0.015 0.000 0.265 102 Q C -1.115 174.903 176.000 0.031 0.000 0.989 102 Q CA -0.625 55.193 55.803 0.026 0.000 0.842 102 Q CB 0.974 29.733 28.738 0.034 0.000 1.262 102 Q HN 0.371 nan 8.270 nan 0.000 0.451 103 I N 3.992 124.576 120.570 0.022 0.000 2.362 103 I HA 0.282 4.461 4.170 0.015 0.000 0.289 103 I C 0.450 176.581 176.117 0.023 0.000 0.994 103 I CA -0.729 60.585 61.300 0.024 0.000 1.158 103 I CB 1.839 39.842 38.000 0.006 0.000 1.315 103 I HN 0.707 nan 8.210 nan 0.000 0.451 104 T N 3.670 118.258 114.554 0.056 0.000 2.847 104 T HA 0.485 4.844 4.350 0.015 0.000 0.279 104 T C 0.460 175.130 174.700 -0.050 0.000 0.984 104 T CA -0.641 61.483 62.100 0.041 0.000 0.988 104 T CB 1.364 70.376 68.868 0.241 0.000 1.040 104 T HN 0.481 nan 8.240 nan 0.000 0.528 105 L N -0.155 120.911 121.223 -0.263 0.000 2.965 105 L HA 0.323 4.672 4.340 0.015 0.000 0.254 105 L C 0.978 177.660 176.870 -0.313 0.000 1.220 105 L CA -0.565 54.112 54.840 -0.272 0.000 1.023 105 L CB -0.268 41.615 42.059 -0.293 0.000 1.355 105 L HN 0.762 nan 8.230 nan 0.000 0.545 106 W N 0.219 121.512 121.300 -0.011 0.000 2.465 106 W HA -0.043 4.626 4.660 0.015 0.000 0.268 106 W C 1.167 177.679 176.519 -0.011 0.000 1.242 106 W CA 0.198 57.536 57.345 -0.012 0.000 1.248 106 W CB 0.091 29.546 29.460 -0.009 0.000 1.118 106 W HN 0.176 nan 8.180 nan 0.000 0.587 107 Q N -0.489 119.395 119.800 0.140 0.000 2.528 107 Q HA 0.367 4.716 4.340 0.015 0.000 0.289 107 Q C -0.235 175.780 176.000 0.025 0.000 1.091 107 Q CA -1.204 54.648 55.803 0.081 0.000 0.797 107 Q CB 0.994 29.783 28.738 0.086 0.000 1.466 107 Q HN 0.002 nan 8.270 nan 0.000 0.436 108 R N 1.955 122.462 120.500 0.013 0.000 2.570 108 R HA 0.137 4.486 4.340 0.015 0.000 0.277 108 R C -1.800 174.498 176.300 -0.003 0.000 1.039 108 R CA -1.009 55.087 56.100 -0.006 0.000 1.065 108 R CB -0.060 30.236 30.300 -0.006 0.000 0.964 108 R HN 0.250 nan 8.270 nan 0.000 0.428 109 P HA 0.072 nan 4.420 nan 0.000 0.238 109 P C -0.771 176.522 177.300 -0.011 0.000 1.794 109 P CA 0.179 63.272 63.100 -0.012 0.000 1.088 109 P CB 0.133 31.818 31.700 -0.024 0.000 1.923 110 L N 3.197 124.418 121.223 -0.004 0.000 2.292 110 L HA 0.434 4.784 4.340 0.015 0.000 0.284 110 L C 0.881 177.750 176.870 -0.002 0.000 1.065 110 L CA -0.759 54.078 54.840 -0.004 0.000 0.806 110 L CB 1.562 43.620 42.059 -0.001 0.000 1.175 110 L HN 0.126 nan 8.230 nan 0.000 0.431 111 V N -0.497 119.415 119.914 -0.005 0.000 3.126 111 V HA 0.617 4.746 4.120 0.015 0.000 0.314 111 V C -0.101 175.993 176.094 -0.000 0.000 1.138 111 V CA -0.659 61.640 62.300 -0.002 0.000 1.034 111 V CB 1.927 33.745 31.823 -0.007 0.000 1.075 111 V HN 0.611 nan 8.190 nan 0.000 0.442 112 T N 3.857 118.414 114.554 0.005 0.000 2.806 112 T HA 0.693 5.052 4.350 0.015 0.000 0.290 112 T C -0.064 174.641 174.700 0.008 0.000 0.966 112 T CA 0.029 62.132 62.100 0.005 0.000 1.060 112 T CB 0.452 69.325 68.868 0.009 0.000 0.927 112 T HN 0.892 nan 8.240 nan 0.000 0.485 113 I N 0.006 120.578 120.570 0.003 0.000 2.740 113 I HA 0.754 4.933 4.170 0.015 0.000 0.303 113 I C -0.593 175.525 176.117 0.001 0.000 1.044 113 I CA -1.242 60.060 61.300 0.004 0.000 1.064 113 I CB 2.148 40.147 38.000 -0.002 0.000 1.249 113 I HN 0.349 nan 8.210 nan 0.000 0.433 114 K N 5.437 125.839 120.400 0.003 0.000 2.413 114 K HA 0.706 5.035 4.320 0.015 0.000 0.257 114 K C -1.811 174.785 176.600 -0.006 0.000 0.946 114 K CA -0.671 55.615 56.287 -0.001 0.000 0.823 114 K CB 2.094 34.596 32.500 0.003 0.000 1.109 114 K HN 0.841 nan 8.250 nan 0.000 0.427 115 I N 2.470 123.030 120.570 -0.016 0.000 2.692 115 I HA 0.360 4.539 4.170 0.015 0.000 0.293 115 I C 0.264 176.362 176.117 -0.032 0.000 1.200 115 I CA 0.027 61.312 61.300 -0.024 0.000 1.036 115 I CB 1.883 39.863 38.000 -0.034 0.000 1.258 115 I HN 0.868 nan 8.210 nan 0.000 0.421 116 G N 4.614 113.394 108.800 -0.033 0.000 2.283 116 G HA2 -0.135 3.834 3.960 0.015 0.000 0.280 116 G HA3 -0.135 3.834 3.960 0.015 0.000 0.280 116 G C 1.060 175.945 174.900 -0.024 0.000 1.029 116 G CA 0.573 45.653 45.100 -0.035 0.000 0.840 116 G HN 2.134 nan 8.290 nan 0.000 0.505 117 G N -2.087 106.702 108.800 -0.017 0.000 2.189 117 G HA2 -0.276 3.693 3.960 0.015 0.000 0.267 117 G HA3 -0.276 3.693 3.960 0.015 0.000 0.267 117 G C 0.269 175.161 174.900 -0.013 0.000 0.975 117 G CA 1.372 46.464 45.100 -0.012 0.000 0.644 117 G HN 1.165 nan 8.290 nan 0.000 0.537 118 Q N -0.777 119.013 119.800 -0.016 0.000 2.301 118 Q HA 0.736 5.085 4.340 0.015 0.000 0.267 118 Q C 0.090 176.082 176.000 -0.013 0.000 1.035 118 Q CA -0.855 54.938 55.803 -0.016 0.000 0.856 118 Q CB 1.865 30.591 28.738 -0.021 0.000 1.337 118 Q HN 0.297 nan 8.270 nan 0.000 0.450 119 L N 1.999 123.216 121.223 -0.010 0.000 2.307 119 L HA 0.530 4.879 4.340 0.015 0.000 0.282 119 L C -0.319 176.545 176.870 -0.010 0.000 1.051 119 L CA -0.256 54.580 54.840 -0.008 0.000 0.804 119 L CB 0.815 42.872 42.059 -0.004 0.000 1.197 119 L HN 0.460 nan 8.230 nan 0.000 0.431 120 K N 1.985 122.379 120.400 -0.010 0.000 2.536 120 K HA 0.376 4.705 4.320 0.015 0.000 0.269 120 K C -1.310 175.284 176.600 -0.009 0.000 0.965 120 K CA -0.905 55.375 56.287 -0.012 0.000 0.860 120 K CB 2.839 35.328 32.500 -0.018 0.000 1.423 120 K HN 0.598 nan 8.250 nan 0.000 0.438 121 E N 0.756 120.951 120.200 -0.009 0.000 2.204 121 E HA 0.739 5.098 4.350 0.015 0.000 0.276 121 E C -1.137 175.457 176.600 -0.010 0.000 0.974 121 E CA -1.058 55.338 56.400 -0.007 0.000 0.815 121 E CB 1.860 31.557 29.700 -0.005 0.000 1.119 121 E HN 0.550 nan 8.360 nan 0.000 0.393 122 A N 2.521 125.335 122.820 -0.010 0.000 2.566 122 A HA 0.564 4.893 4.320 0.015 0.000 0.292 122 A C -1.679 175.897 177.584 -0.014 0.000 1.112 122 A CA -0.903 51.126 52.037 -0.013 0.000 0.707 122 A CB 1.588 20.580 19.000 -0.013 0.000 1.302 122 A HN 0.531 nan 8.150 nan 0.000 0.409 123 L N 0.868 122.082 121.223 -0.016 0.000 2.282 123 L HA 0.540 4.889 4.340 0.015 0.000 0.288 123 L C -0.751 176.106 176.870 -0.022 0.000 1.033 123 L CA -0.318 54.511 54.840 -0.019 0.000 0.807 123 L CB 0.854 42.901 42.059 -0.020 0.000 1.209 123 L HN 0.580 nan 8.230 nan 0.000 0.423 124 L N 5.004 126.212 121.223 -0.024 0.000 2.385 124 L HA 0.244 4.593 4.340 0.015 0.000 0.281 124 L C -0.344 176.509 176.870 -0.028 0.000 1.106 124 L CA 0.050 54.874 54.840 -0.028 0.000 0.856 124 L CB 0.209 42.249 42.059 -0.032 0.000 1.186 124 L HN 0.570 nan 8.230 nan 0.000 0.453 125 D N 2.142 122.526 120.400 -0.026 0.000 2.446 125 D HA 0.097 4.746 4.640 0.015 0.000 0.251 125 D C 1.202 177.487 176.300 -0.025 0.000 1.137 125 D CA -0.345 53.638 54.000 -0.028 0.000 0.890 125 D CB 1.459 42.244 40.800 -0.026 0.000 1.071 125 D HN 0.581 nan 8.370 nan 0.000 0.528 126 T N -0.287 114.251 114.554 -0.027 0.000 3.051 126 T HA 0.013 4.372 4.350 0.015 0.000 0.269 126 T C 1.601 176.288 174.700 -0.021 0.000 1.127 126 T CA 0.607 62.694 62.100 -0.021 0.000 1.107 126 T CB 0.097 68.954 68.868 -0.019 0.000 0.898 126 T HN 0.293 nan 8.240 nan 0.000 0.517 127 G N 0.429 109.212 108.800 -0.027 0.000 3.141 127 G HA2 0.534 4.503 3.960 0.015 0.000 0.218 127 G HA3 0.534 4.503 3.960 0.015 0.000 0.218 127 G C 0.320 175.203 174.900 -0.029 0.000 1.170 127 G CA -0.015 45.067 45.100 -0.029 0.000 0.769 127 G HN 0.803 nan 8.290 nan 0.000 0.546 128 A N 0.256 123.062 122.820 -0.024 0.000 2.304 128 A HA 0.561 4.891 4.320 0.015 0.000 0.314 128 A C 0.505 178.082 177.584 -0.012 0.000 1.187 128 A CA -0.513 51.511 52.037 -0.021 0.000 0.810 128 A CB 1.103 20.090 19.000 -0.021 0.000 1.183 128 A HN 0.016 nan 8.150 nan 0.000 0.487 129 D N 0.851 121.246 120.400 -0.009 0.000 2.144 129 D HA -0.038 4.611 4.640 0.015 0.000 0.200 129 D C 0.001 176.305 176.300 0.005 0.000 0.978 129 D CA 1.566 55.566 54.000 0.000 0.000 0.833 129 D CB 0.247 41.050 40.800 0.006 0.000 0.961 129 D HN 0.614 nan 8.370 nan 0.000 0.470 130 D N -0.587 119.817 120.400 0.006 0.000 2.392 130 D HA 0.270 4.919 4.640 0.015 0.000 0.246 130 D C -0.309 175.996 176.300 0.008 0.000 1.013 130 D CA -0.300 53.708 54.000 0.013 0.000 0.993 130 D CB 1.437 42.250 40.800 0.022 0.000 1.219 130 D HN -0.265 nan 8.370 nan 0.000 0.538 131 T N 0.560 115.123 114.554 0.015 0.000 2.767 131 T HA 0.453 4.812 4.350 0.015 0.000 0.288 131 T C -0.197 174.511 174.700 0.014 0.000 0.963 131 T CA -0.482 61.624 62.100 0.010 0.000 1.019 131 T CB 0.786 69.662 68.868 0.013 0.000 0.923 131 T HN 0.032 nan 8.240 nan 0.000 0.468 132 V N 5.514 125.430 119.914 0.003 0.000 2.531 132 V HA 0.537 4.666 4.120 0.015 0.000 0.301 132 V C -0.368 175.721 176.094 -0.008 0.000 1.034 132 V CA -0.899 61.402 62.300 0.002 0.000 0.865 132 V CB 1.518 33.339 31.823 -0.003 0.000 0.995 132 V HN 0.722 nan 8.190 nan 0.000 0.424 133 L N 2.808 124.024 121.223 -0.012 0.000 2.333 133 L HA 0.606 4.955 4.340 0.015 0.000 0.269 133 L C 0.352 177.203 176.870 -0.032 0.000 1.010 133 L CA -0.793 54.031 54.840 -0.025 0.000 0.818 133 L CB 2.052 44.089 42.059 -0.037 0.000 1.306 133 L HN 0.589 nan 8.230 nan 0.000 0.430 134 E N 0.573 120.753 120.200 -0.034 0.000 2.422 134 E HA -0.009 4.350 4.350 0.015 0.000 0.260 134 E C -0.424 176.147 176.600 -0.048 0.000 1.108 134 E CA -0.276 56.103 56.400 -0.036 0.000 0.943 134 E CB 0.472 30.153 29.700 -0.031 0.000 0.961 134 E HN 0.343 nan 8.360 nan 0.000 0.443 135 E N 2.453 122.624 120.200 -0.049 0.000 2.765 135 E HA -0.073 4.286 4.350 0.015 0.000 0.256 135 E C -0.605 175.955 176.600 -0.067 0.000 0.935 135 E CA 0.953 57.317 56.400 -0.061 0.000 0.954 135 E CB 0.044 29.712 29.700 -0.053 0.000 0.908 135 E HN 0.450 nan 8.360 nan 0.000 0.500 136 M N 0.907 120.453 119.600 -0.089 0.000 2.949 136 M HA 0.446 4.935 4.480 0.015 0.000 0.270 136 M C -1.215 175.008 176.300 -0.128 0.000 1.221 136 M CA -0.897 54.346 55.300 -0.096 0.000 0.818 136 M CB 1.445 33.985 32.600 -0.101 0.000 1.635 136 M HN 0.125 nan 8.290 nan 0.000 0.492 137 S N 1.351 116.981 115.700 -0.117 0.000 2.480 137 S HA 0.830 5.310 4.470 0.015 0.000 0.286 137 S C -0.788 173.696 174.600 -0.194 0.000 1.180 137 S CA -0.701 57.426 58.200 -0.122 0.000 1.075 137 S CB 0.849 64.014 63.200 -0.058 0.000 0.996 137 S HN 0.488 nan 8.310 nan 0.000 0.487 138 L N 3.855 124.899 121.223 -0.298 0.000 2.371 138 L HA 0.604 4.953 4.340 0.015 0.000 0.262 138 L C -2.117 174.675 176.870 -0.131 0.000 1.006 138 L CA -2.113 52.498 54.840 -0.382 0.000 0.818 138 L CB 2.147 43.630 42.059 -0.959 0.000 1.354 138 L HN 0.435 nan 8.230 nan 0.000 0.415 139 P HA 0.441 nan 4.420 nan 0.000 0.276 139 P C -0.092 177.345 177.300 0.229 0.000 1.244 139 P CA 0.191 63.348 63.100 0.096 0.000 0.801 139 P CB 1.428 33.160 31.700 0.054 0.000 1.006 140 G N 1.086 110.011 108.800 0.208 0.000 2.728 140 G HA2 -0.140 3.829 3.960 0.015 0.000 0.294 140 G HA3 -0.140 3.829 3.960 0.015 0.000 0.294 140 G C -0.749 174.292 174.900 0.236 0.000 1.342 140 G CA -0.809 44.414 45.100 0.205 0.000 0.866 140 G HN 0.738 nan 8.290 nan 0.000 0.534 141 R N -0.350 120.218 120.500 0.115 0.000 2.528 141 R HA 0.612 4.961 4.340 0.015 0.000 0.271 141 R C 0.385 176.651 176.300 -0.057 0.000 1.056 141 R CA 0.017 56.123 56.100 0.010 0.000 1.117 141 R CB 0.840 31.089 30.300 -0.084 0.000 1.085 141 R HN 0.727 nan 8.270 nan 0.000 0.530 142 W N 0.452 121.563 121.300 -0.314 0.000 2.882 142 W HA 0.580 5.244 4.660 0.006 0.000 0.345 142 W C -1.278 175.081 176.519 -0.266 0.000 1.125 142 W CA -1.066 55.968 57.345 -0.519 0.000 1.167 142 W CB 0.631 29.535 29.460 -0.928 0.000 1.431 142 W HN 0.325 nan 8.180 nan 0.000 0.543 143 K N 2.007 122.404 120.400 -0.005 0.000 2.328 143 K HA 0.502 4.831 4.320 0.015 0.000 0.246 143 K C -2.473 174.239 176.600 0.186 0.000 0.955 143 K CA -1.734 54.517 56.287 -0.061 0.000 0.817 143 K CB 2.595 35.067 32.500 -0.046 0.000 1.208 143 K HN 0.089 nan 8.250 nan 0.000 0.432 144 P HA 0.217 nan 4.420 nan 0.000 0.282 144 P C -1.439 175.940 177.300 0.132 0.000 1.249 144 P CA -0.399 62.834 63.100 0.222 0.000 0.806 144 P CB 1.199 32.987 31.700 0.146 0.000 0.984 145 K N 1.992 122.473 120.400 0.135 0.000 2.542 145 K HA 0.552 4.881 4.320 0.015 0.000 0.259 145 K C -1.523 175.138 176.600 0.102 0.000 0.932 145 K CA -0.887 55.459 56.287 0.098 0.000 0.820 145 K CB 1.907 34.460 32.500 0.089 0.000 1.345 145 K HN 0.325 nan 8.250 nan 0.000 0.432 146 M N 5.863 125.527 119.600 0.106 0.000 2.227 146 M HA 0.488 4.977 4.480 0.015 0.000 0.335 146 M C -1.131 175.290 176.300 0.202 0.000 1.053 146 M CA -0.653 54.735 55.300 0.147 0.000 0.973 146 M CB 1.029 33.698 32.600 0.116 0.000 1.623 146 M HN 0.527 nan 8.290 nan 0.000 0.434 147 I N 1.397 122.086 120.570 0.197 0.000 2.646 147 I HA 0.985 5.164 4.170 0.015 0.000 0.299 147 I C -0.183 175.939 176.117 0.009 0.000 1.036 147 I CA -0.926 60.450 61.300 0.128 0.000 1.074 147 I CB 2.108 40.134 38.000 0.043 0.000 1.258 147 I HN 0.701 nan 8.210 nan 0.000 0.430 148 G N 2.678 111.321 108.800 -0.261 0.000 2.388 148 G HA2 0.693 4.663 3.960 0.015 0.000 0.330 148 G HA3 0.693 4.663 3.960 0.015 0.000 0.330 148 G C -0.438 174.178 174.900 -0.473 0.000 1.142 148 G CA -0.529 44.018 45.100 -0.921 0.000 0.908 148 G HN 1.059 nan 8.290 nan 0.000 0.473 149 G N 0.224 108.770 108.800 -0.424 0.000 3.251 149 G HA2 0.427 4.396 3.960 0.015 0.000 0.248 149 G HA3 0.427 4.396 3.960 0.015 0.000 0.248 149 G C 0.634 175.409 174.900 -0.208 0.000 1.320 149 G CA -0.489 44.472 45.100 -0.232 0.000 0.982 149 G HN 0.508 nan 8.290 nan 0.000 0.575 150 I N 0.514 121.008 120.570 -0.128 0.000 2.315 150 I HA 0.075 4.254 4.170 0.015 0.000 0.248 150 I C 2.392 178.460 176.117 -0.082 0.000 1.117 150 I CA 2.030 63.274 61.300 -0.094 0.000 1.404 150 I CB -0.153 37.809 38.000 -0.064 0.000 1.071 150 I HN 0.444 nan 8.210 nan 0.000 0.419 151 G N -0.809 107.944 108.800 -0.077 0.000 3.189 151 G HA2 0.521 4.491 3.960 0.015 0.000 0.225 151 G HA3 0.521 4.491 3.960 0.015 0.000 0.225 151 G C 0.618 175.497 174.900 -0.036 0.000 1.159 151 G CA 0.391 45.464 45.100 -0.046 0.000 0.763 151 G HN 0.804 nan 8.290 nan 0.000 0.549 152 G N -0.757 107.985 108.800 -0.096 0.000 2.293 152 G HA2 0.198 4.168 3.960 0.015 0.000 0.282 152 G HA3 0.198 4.168 3.960 0.015 0.000 0.282 152 G C -1.223 173.564 174.900 -0.188 0.000 1.299 152 G CA -1.115 43.966 45.100 -0.032 0.000 1.018 152 G HN 0.160 nan 8.290 nan 0.000 0.478 153 F N 0.699 120.651 119.950 0.003 0.000 2.507 153 F HA 0.836 5.370 4.527 0.012 0.000 0.327 153 F C 0.957 176.760 175.800 0.006 0.000 1.068 153 F CA -0.632 57.371 58.000 0.005 0.000 0.965 153 F CB 1.874 40.879 39.000 0.008 0.000 1.192 153 F HN 0.640 nan 8.300 nan 0.000 0.476 154 I N -0.333 120.339 120.570 0.170 0.000 2.828 154 I HA 0.674 4.854 4.170 0.015 0.000 0.302 154 I C -1.131 175.048 176.117 0.103 0.000 1.101 154 I CA -1.357 60.003 61.300 0.101 0.000 1.031 154 I CB 2.155 40.181 38.000 0.043 0.000 1.231 154 I HN 0.347 nan 8.210 nan 0.000 0.427 155 K N 4.646 125.091 120.400 0.075 0.000 2.172 155 K HA 0.700 5.029 4.320 0.015 0.000 0.276 155 K C -0.955 175.669 176.600 0.039 0.000 1.013 155 K CA -0.357 55.972 56.287 0.071 0.000 0.913 155 K CB 1.312 33.853 32.500 0.068 0.000 1.055 155 K HN 0.719 nan 8.250 nan 0.000 0.461 156 V N 0.775 120.716 119.914 0.045 0.000 3.130 156 V HA 0.677 4.806 4.120 0.015 0.000 0.310 156 V C -0.836 175.256 176.094 -0.004 0.000 1.158 156 V CA -1.193 61.109 62.300 0.003 0.000 1.029 156 V CB 1.879 33.716 31.823 0.024 0.000 1.057 156 V HN 0.725 nan 8.190 nan 0.000 0.436 157 R N 1.635 122.072 120.500 -0.105 0.000 2.294 157 R HA 0.481 4.830 4.340 0.015 0.000 0.319 157 R C -0.675 175.648 176.300 0.037 0.000 0.984 157 R CA -0.411 55.582 56.100 -0.178 0.000 0.861 157 R CB 1.754 31.619 30.300 -0.726 0.000 1.104 157 R HN 0.892 nan 8.270 nan 0.000 0.451 158 Q N 3.380 123.239 119.800 0.099 0.000 2.303 158 Q HA 0.225 4.574 4.340 0.015 0.000 0.257 158 Q C -1.459 174.530 176.000 -0.018 0.000 0.941 158 Q CA -0.463 55.395 55.803 0.092 0.000 0.931 158 Q CB 0.775 29.569 28.738 0.092 0.000 1.215 158 Q HN 0.493 nan 8.270 nan 0.000 0.437 159 Y N 2.129 122.496 120.300 0.112 0.000 2.377 159 Y HA 0.351 4.908 4.550 0.012 0.000 0.339 159 Y C -0.179 175.763 175.900 0.071 0.000 1.011 159 Y CA -0.730 57.433 58.100 0.106 0.000 1.093 159 Y CB 1.632 40.137 38.460 0.076 0.000 1.201 159 Y HN 0.593 nan 8.280 nan 0.000 0.455 160 D N 1.305 121.819 120.400 0.189 0.000 2.326 160 D HA 0.165 4.814 4.640 0.015 0.000 0.248 160 D C -0.404 175.963 176.300 0.111 0.000 1.001 160 D CA -0.583 53.490 54.000 0.122 0.000 0.961 160 D CB 1.496 42.341 40.800 0.076 0.000 1.183 160 D HN 0.599 nan 8.370 nan 0.000 0.502 161 Q N 0.103 119.950 119.800 0.078 0.000 2.435 161 Q HA -0.177 4.172 4.340 0.015 0.000 0.312 161 Q C -0.909 175.128 176.000 0.061 0.000 1.333 161 Q CA 0.266 56.105 55.803 0.061 0.000 0.883 161 Q CB -0.616 28.154 28.738 0.052 0.000 1.170 161 Q HN 0.307 nan 8.270 nan 0.000 0.443 162 I N 1.708 122.316 120.570 0.062 0.000 2.331 162 I HA 0.181 4.360 4.170 0.015 0.000 0.292 162 I C 0.335 176.467 176.117 0.026 0.000 0.998 162 I CA -0.704 60.622 61.300 0.043 0.000 1.267 162 I CB 0.990 39.013 38.000 0.038 0.000 1.386 162 I HN 0.256 nan 8.210 nan 0.000 0.476 163 L N 8.669 129.903 121.223 0.017 0.000 2.331 163 L HA 0.501 4.850 4.340 0.015 0.000 0.278 163 L C -0.503 176.372 176.870 0.007 0.000 1.106 163 L CA 0.359 55.208 54.840 0.014 0.000 0.824 163 L CB 0.516 42.582 42.059 0.012 0.000 1.142 163 L HN 0.549 nan 8.230 nan 0.000 0.443 164 I N 4.324 124.902 120.570 0.012 0.000 2.610 164 I HA 0.355 4.534 4.170 0.015 0.000 0.289 164 I C -1.257 174.872 176.117 0.021 0.000 1.163 164 I CA -0.490 60.816 61.300 0.010 0.000 1.044 164 I CB 1.704 39.708 38.000 0.006 0.000 1.251 164 I HN 0.809 nan 8.210 nan 0.000 0.424 165 E N 8.108 128.321 120.200 0.021 0.000 2.146 165 E HA 0.483 4.842 4.350 0.015 0.000 0.282 165 E C -1.439 175.186 176.600 0.041 0.000 0.989 165 E CA -0.622 55.800 56.400 0.036 0.000 0.799 165 E CB 1.232 30.949 29.700 0.028 0.000 1.088 165 E HN 0.593 nan 8.360 nan 0.000 0.397 166 I N 4.869 125.477 120.570 0.064 0.000 2.390 166 I HA 0.177 4.356 4.170 0.015 0.000 0.283 166 I C -0.244 175.926 176.117 0.090 0.000 1.016 166 I CA -0.834 60.493 61.300 0.046 0.000 1.151 166 I CB 1.161 39.166 38.000 0.010 0.000 1.293 166 I HN 0.735 nan 8.210 nan 0.000 0.458 167 C N 5.524 124.870 119.300 0.077 0.000 3.899 167 C HA -0.155 4.314 4.460 0.015 0.000 0.297 167 C C 1.681 176.813 174.990 0.236 0.000 1.371 167 C CA 0.639 59.727 59.018 0.117 0.000 2.088 167 C CB -2.562 25.224 27.740 0.075 0.000 1.346 167 C HN 1.304 nan 8.230 nan 0.000 0.658 168 G N -0.876 108.007 108.800 0.138 0.000 2.212 168 G HA2 -0.275 3.694 3.960 0.015 0.000 0.266 168 G HA3 -0.275 3.694 3.960 0.015 0.000 0.266 168 G C -0.269 174.641 174.900 0.016 0.000 0.978 168 G CA 0.827 45.967 45.100 0.066 0.000 0.632 168 G HN 0.916 nan 8.290 nan 0.000 0.537 169 H N 1.049 120.121 119.070 0.002 0.000 2.652 169 H HA 0.555 5.120 4.556 0.015 0.000 0.298 169 H C 0.483 175.813 175.328 0.003 0.000 1.076 169 H CA -0.197 55.852 56.048 0.003 0.000 1.360 169 H CB 0.890 30.654 29.762 0.004 0.000 1.421 169 H HN 0.219 nan 8.280 nan 0.000 0.464 170 K N 2.259 122.704 120.400 0.075 0.000 2.276 170 K HA 0.631 4.961 4.320 0.015 0.000 0.283 170 K C -0.400 176.234 176.600 0.056 0.000 1.044 170 K CA -0.460 55.857 56.287 0.050 0.000 0.944 170 K CB 1.092 33.604 32.500 0.021 0.000 1.012 170 K HN 0.675 nan 8.250 nan 0.000 0.472 171 A N 3.740 126.588 122.820 0.046 0.000 2.454 171 A HA 0.741 5.070 4.320 0.015 0.000 0.302 171 A C -0.965 176.637 177.584 0.030 0.000 1.079 171 A CA -0.822 51.239 52.037 0.039 0.000 0.731 171 A CB 1.024 20.047 19.000 0.038 0.000 1.299 171 A HN 0.691 nan 8.150 nan 0.000 0.413 172 I N 1.371 121.958 120.570 0.029 0.000 2.497 172 I HA 0.619 4.798 4.170 0.015 0.000 0.284 172 I C 0.374 176.510 176.117 0.032 0.000 1.060 172 I CA -0.156 61.162 61.300 0.029 0.000 1.071 172 I CB 1.989 40.005 38.000 0.027 0.000 1.216 172 I HN 0.944 nan 8.210 nan 0.000 0.442 173 G N 3.279 112.101 108.800 0.036 0.000 2.561 173 G HA2 0.397 4.366 3.960 0.015 0.000 0.310 173 G HA3 0.397 4.366 3.960 0.015 0.000 0.310 173 G C -1.221 173.712 174.900 0.054 0.000 1.292 173 G CA -0.406 44.718 45.100 0.040 0.000 0.811 173 G HN 0.271 nan 8.290 nan 0.000 0.482 174 T N 0.360 114.947 114.554 0.056 0.000 2.851 174 T HA 0.516 4.875 4.350 0.015 0.000 0.298 174 T C -0.219 174.526 174.700 0.074 0.000 0.977 174 T CA 0.076 62.221 62.100 0.074 0.000 1.126 174 T CB 1.221 70.128 68.868 0.065 0.000 0.916 174 T HN 0.494 nan 8.240 nan 0.000 0.529 175 V N 4.771 124.749 119.914 0.106 0.000 2.656 175 V HA 0.496 4.625 4.120 0.015 0.000 0.307 175 V C -0.346 175.832 176.094 0.139 0.000 1.051 175 V CA -0.941 61.414 62.300 0.092 0.000 0.893 175 V CB 1.891 33.749 31.823 0.059 0.000 0.999 175 V HN 0.706 nan 8.190 nan 0.000 0.426 176 L N 4.225 125.505 121.223 0.095 0.000 2.325 176 L HA 0.738 5.087 4.340 0.015 0.000 0.278 176 L C -0.826 176.085 176.870 0.068 0.000 1.023 176 L CA -0.898 54.002 54.840 0.100 0.000 0.811 176 L CB 1.999 44.096 42.059 0.063 0.000 1.249 176 L HN 0.328 nan 8.230 nan 0.000 0.431 177 V N 1.748 121.705 119.914 0.072 0.000 2.444 177 V HA 0.898 5.027 4.120 0.015 0.000 0.294 177 V C 0.286 176.361 176.094 -0.032 0.000 1.022 177 V CA -0.228 62.077 62.300 0.008 0.000 0.850 177 V CB 1.342 33.165 31.823 0.001 0.000 0.992 177 V HN 0.999 nan 8.190 nan 0.000 0.426 178 G N 4.853 113.633 108.800 -0.034 0.000 2.554 178 G HA2 0.549 4.518 3.960 0.015 0.000 0.306 178 G HA3 0.549 4.518 3.960 0.015 0.000 0.306 178 G C -3.106 171.776 174.900 -0.031 0.000 1.320 178 G CA -0.722 44.355 45.100 -0.039 0.000 0.800 178 G HN 0.397 nan 8.290 nan 0.000 0.481 179 P HA 0.174 nan 4.420 nan 0.000 0.241 179 P C -0.118 177.172 177.300 -0.017 0.000 1.760 179 P CA 0.492 63.580 63.100 -0.019 0.000 1.081 179 P CB -0.029 31.663 31.700 -0.013 0.000 1.975 180 T N 1.925 116.467 114.554 -0.020 0.000 2.859 180 T HA 0.409 4.768 4.350 0.015 0.000 0.281 180 T C -1.568 173.120 174.700 -0.020 0.000 1.005 180 T CA -2.199 59.889 62.100 -0.020 0.000 1.025 180 T CB 1.094 69.950 68.868 -0.020 0.000 0.977 180 T HN -0.060 nan 8.240 nan 0.000 0.458 181 P HA 0.057 nan 4.420 nan 0.000 0.218 181 P C -0.102 177.188 177.300 -0.018 0.000 1.149 181 P CA 0.622 63.711 63.100 -0.018 0.000 0.817 181 P CB 0.052 31.741 31.700 -0.018 0.000 0.785 182 V N -5.408 114.494 119.914 -0.019 0.000 3.147 182 V HA 0.499 4.628 4.120 0.015 0.000 0.306 182 V C -0.982 175.100 176.094 -0.019 0.000 1.209 182 V CA -1.403 60.886 62.300 -0.018 0.000 1.023 182 V CB 1.912 33.725 31.823 -0.018 0.000 1.059 182 V HN -0.268 nan 8.190 nan 0.000 0.435 183 N N 1.967 120.655 118.700 -0.019 0.000 2.497 183 N HA 0.524 5.274 4.740 0.015 0.000 0.268 183 N C -0.778 174.721 175.510 -0.018 0.000 1.171 183 N CA 0.200 53.239 53.050 -0.019 0.000 0.948 183 N CB 1.205 39.680 38.487 -0.019 0.000 1.069 183 N HN 0.727 nan 8.380 nan 0.000 0.460 184 I N 3.106 123.666 120.570 -0.017 0.000 2.418 184 I HA 0.279 4.458 4.170 0.015 0.000 0.287 184 I C -0.266 175.844 176.117 -0.013 0.000 1.008 184 I CA -0.720 60.570 61.300 -0.016 0.000 1.104 184 I CB 1.650 39.640 38.000 -0.018 0.000 1.264 184 I HN 0.163 nan 8.210 nan 0.000 0.438 185 I N 5.805 126.366 120.570 -0.015 0.000 2.306 185 I HA 0.328 4.507 4.170 0.015 0.000 0.288 185 I C 0.894 177.003 176.117 -0.013 0.000 1.036 185 I CA 0.038 61.330 61.300 -0.012 0.000 1.221 185 I CB 0.463 38.454 38.000 -0.016 0.000 1.385 185 I HN 0.602 nan 8.210 nan 0.000 0.472 186 G N 5.668 114.463 108.800 -0.008 0.000 2.543 186 G HA2 0.322 4.291 3.960 0.015 0.000 0.290 186 G HA3 0.322 4.291 3.960 0.015 0.000 0.290 186 G C 0.946 175.843 174.900 -0.005 0.000 1.310 186 G CA -0.499 44.597 45.100 -0.007 0.000 1.025 186 G HN 0.562 nan 8.290 nan 0.000 0.502 187 R N 0.162 120.659 120.500 -0.004 0.000 2.127 187 R HA -0.146 4.203 4.340 0.015 0.000 0.238 187 R C 2.434 178.736 176.300 0.002 0.000 1.134 187 R CA 1.481 57.580 56.100 -0.002 0.000 0.975 187 R CB -0.217 30.082 30.300 -0.001 0.000 0.865 187 R HN 0.721 nan 8.270 nan 0.000 0.447 188 N N 1.242 119.946 118.700 0.007 0.000 2.149 188 N HA -0.202 4.547 4.740 0.015 0.000 0.188 188 N C 1.575 177.092 175.510 0.011 0.000 1.019 188 N CA 1.520 54.577 53.050 0.012 0.000 0.857 188 N CB -0.303 38.195 38.487 0.018 0.000 0.997 188 N HN 0.303 nan 8.380 nan 0.000 0.426 189 L N -0.176 121.052 121.223 0.008 0.000 2.357 189 L HA 0.208 4.557 4.340 0.015 0.000 0.211 189 L C 2.468 179.336 176.870 -0.003 0.000 1.075 189 L CA 0.025 54.869 54.840 0.006 0.000 0.830 189 L CB -0.158 41.905 42.059 0.006 0.000 0.996 189 L HN 0.003 nan 8.230 nan 0.000 0.467 190 L N 0.192 121.409 121.223 -0.010 0.000 2.083 190 L HA -0.189 4.160 4.340 0.015 0.000 0.209 190 L C 2.799 179.660 176.870 -0.015 0.000 1.083 190 L CA 1.947 56.774 54.840 -0.021 0.000 0.752 190 L CB -0.993 41.053 42.059 -0.021 0.000 0.899 190 L HN 0.448 nan 8.230 nan 0.000 0.433 191 T N -3.592 110.959 114.554 -0.004 0.000 2.867 191 T HA -0.224 4.135 4.350 0.015 0.000 0.268 191 T C 1.768 176.472 174.700 0.007 0.000 1.057 191 T CA 0.912 63.013 62.100 0.001 0.000 1.136 191 T CB -0.260 68.611 68.868 0.005 0.000 0.874 191 T HN 0.360 nan 8.240 nan 0.000 0.466 192 Q N 0.847 120.653 119.800 0.011 0.000 2.224 192 Q HA 0.069 4.419 4.340 0.015 0.000 0.203 192 Q C 2.206 178.226 176.000 0.033 0.000 0.970 192 Q CA 1.291 57.107 55.803 0.022 0.000 0.865 192 Q CB -0.381 28.372 28.738 0.025 0.000 0.922 192 Q HN 0.862 nan 8.270 nan 0.000 0.445 193 I N -4.492 116.086 120.570 0.014 0.000 3.875 193 I HA 0.383 4.562 4.170 0.015 0.000 0.329 193 I C 0.774 176.888 176.117 -0.005 0.000 1.295 193 I CA 0.364 61.671 61.300 0.012 0.000 1.129 193 I CB 0.090 38.031 38.000 -0.099 0.000 1.008 193 I HN 0.095 nan 8.210 nan 0.000 0.413 194 G N 1.599 110.401 108.800 0.003 0.000 2.198 194 G HA2 -0.309 3.660 3.960 0.015 0.000 0.257 194 G HA3 -0.309 3.660 3.960 0.015 0.000 0.257 194 G C 0.214 175.104 174.900 -0.018 0.000 1.042 194 G CA 0.144 45.246 45.100 0.002 0.000 0.791 194 G HN 0.610 nan 8.290 nan 0.000 0.502 195 C N 1.610 120.891 119.300 -0.033 0.000 2.593 195 C HA 0.820 5.289 4.460 0.015 0.000 0.409 195 C C 1.153 176.133 174.990 -0.017 0.000 1.304 195 C CA 0.838 59.834 59.018 -0.037 0.000 2.007 195 C CB -0.149 27.562 27.740 -0.048 0.000 2.614 195 C HN 1.174 nan 8.230 nan 0.000 0.585 196 T N 4.402 118.949 114.554 -0.012 0.000 2.883 196 T HA 0.580 4.939 4.350 0.015 0.000 0.301 196 T C -0.968 173.738 174.700 0.010 0.000 1.158 196 T CA -0.802 61.298 62.100 -0.001 0.000 1.007 196 T CB 0.933 69.799 68.868 -0.004 0.000 1.186 196 T HN 0.616 nan 8.240 nan 0.000 0.499 197 L N 2.084 123.324 121.223 0.028 0.000 2.309 197 L HA 0.591 4.940 4.340 0.015 0.000 0.282 197 L C -0.054 176.865 176.870 0.082 0.000 1.036 197 L CA -0.848 54.032 54.840 0.066 0.000 0.806 197 L CB 1.105 43.221 42.059 0.095 0.000 1.220 197 L HN 0.699 nan 8.230 nan 0.000 0.429 198 N N 3.585 122.356 118.700 0.119 0.000 2.242 198 N HA 0.693 5.442 4.740 0.015 0.000 0.292 198 N C -1.234 174.413 175.510 0.229 0.000 1.125 198 N CA -0.323 52.773 53.050 0.077 0.000 0.783 198 N CB 3.058 41.557 38.487 0.020 0.000 1.558 198 N HN 0.445 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 4.536 4.527 0.015 0.000 0.279 199 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 199 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574