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 2idw_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.306 177.300 0.010 0.000 1.155 101 P CA 0.000 63.116 63.100 0.027 0.000 0.800 101 P CB 0.000 31.720 31.700 0.032 0.000 0.726 102 Q N 0.849 120.660 119.800 0.018 0.000 2.331 102 Q HA 0.620 4.961 4.340 0.001 0.000 0.257 102 Q C -0.944 175.071 176.000 0.025 0.000 0.957 102 Q CA -0.502 55.312 55.803 0.018 0.000 0.923 102 Q CB 0.547 29.301 28.738 0.026 0.000 1.212 102 Q HN 0.359 nan 8.270 nan 0.000 0.443 103 I N 4.493 125.072 120.570 0.016 0.000 2.355 103 I HA 0.248 4.419 4.170 0.001 0.000 0.288 103 I C 0.502 176.628 176.117 0.016 0.000 0.999 103 I CA -0.740 60.572 61.300 0.019 0.000 1.163 103 I CB 1.588 39.590 38.000 0.004 0.000 1.316 103 I HN 0.697 nan 8.210 nan 0.000 0.454 104 T N 3.567 118.148 114.554 0.045 0.000 2.788 104 T HA 0.480 4.831 4.350 0.001 0.000 0.280 104 T C 0.438 175.116 174.700 -0.036 0.000 0.984 104 T CA -0.529 61.586 62.100 0.023 0.000 0.972 104 T CB 1.400 70.369 68.868 0.169 0.000 1.039 104 T HN 0.496 nan 8.240 nan 0.000 0.530 105 L N -0.403 120.684 121.223 -0.227 0.000 3.122 105 L HA 0.339 4.680 4.340 0.001 0.000 0.274 105 L C 0.982 177.689 176.870 -0.272 0.000 1.222 105 L CA -0.554 54.146 54.840 -0.234 0.000 1.028 105 L CB -0.082 41.823 42.059 -0.257 0.000 1.386 105 L HN 0.760 nan 8.230 nan 0.000 0.578 106 W N 1.069 122.365 121.300 -0.007 0.000 2.425 106 W HA -0.016 4.645 4.660 0.002 0.000 0.277 106 W C 0.968 177.482 176.519 -0.008 0.000 1.231 106 W CA 0.277 57.618 57.345 -0.008 0.000 1.248 106 W CB 0.092 29.549 29.460 -0.005 0.000 1.117 106 W HN -0.026 nan 8.180 nan 0.000 0.568 107 K N 0.176 120.686 120.400 0.182 0.000 2.295 107 K HA 0.435 4.756 4.320 0.001 0.000 0.239 107 K C -0.073 176.553 176.600 0.043 0.000 0.991 107 K CA -1.178 55.170 56.287 0.102 0.000 0.845 107 K CB 1.536 34.094 32.500 0.097 0.000 1.197 107 K HN -0.322 nan 8.250 nan 0.000 0.441 108 R N 2.060 122.576 120.500 0.026 0.000 2.585 108 R HA 0.017 4.358 4.340 0.001 0.000 0.275 108 R C -1.943 174.361 176.300 0.006 0.000 1.018 108 R CA -0.960 55.143 56.100 0.005 0.000 1.072 108 R CB -0.102 30.200 30.300 0.003 0.000 0.953 108 R HN 0.322 nan 8.270 nan 0.000 0.419 109 P HA 0.081 nan 4.420 nan 0.000 0.231 109 P C -0.742 176.555 177.300 -0.004 0.000 1.811 109 P CA 0.146 63.244 63.100 -0.004 0.000 1.051 109 P CB 0.119 31.809 31.700 -0.017 0.000 1.951 110 L N 2.824 124.049 121.223 0.003 0.000 2.312 110 L HA 0.490 4.831 4.340 0.001 0.000 0.281 110 L C 0.878 177.751 176.870 0.005 0.000 1.070 110 L CA -0.766 54.075 54.840 0.002 0.000 0.805 110 L CB 1.502 43.564 42.059 0.004 0.000 1.174 110 L HN 0.109 nan 8.230 nan 0.000 0.434 111 V N -0.780 119.136 119.914 0.004 0.000 3.130 111 V HA 0.608 4.729 4.120 0.001 0.000 0.310 111 V C -0.146 175.953 176.094 0.008 0.000 1.158 111 V CA -0.676 61.629 62.300 0.009 0.000 1.029 111 V CB 1.913 33.742 31.823 0.010 0.000 1.057 111 V HN 0.633 nan 8.190 nan 0.000 0.436 112 T N 4.005 118.566 114.554 0.012 0.000 2.817 112 T HA 0.680 5.031 4.350 0.001 0.000 0.293 112 T C 0.023 174.730 174.700 0.011 0.000 0.964 112 T CA 0.094 62.199 62.100 0.009 0.000 1.085 112 T CB 0.587 69.460 68.868 0.009 0.000 0.921 112 T HN 0.944 nan 8.240 nan 0.000 0.502 113 I N -0.290 120.283 120.570 0.004 0.000 2.910 113 I HA 0.776 4.947 4.170 0.001 0.000 0.310 113 I C -0.584 175.531 176.117 -0.003 0.000 1.043 113 I CA -1.280 60.022 61.300 0.003 0.000 1.053 113 I CB 2.094 40.092 38.000 -0.002 0.000 1.242 113 I HN 0.366 nan 8.210 nan 0.000 0.452 114 K N 4.698 125.096 120.400 -0.003 0.000 2.463 114 K HA 0.673 4.993 4.320 0.001 0.000 0.255 114 K C -1.859 174.731 176.600 -0.017 0.000 0.942 114 K CA -0.669 55.612 56.287 -0.010 0.000 0.814 114 K CB 2.076 34.573 32.500 -0.006 0.000 1.122 114 K HN 0.829 nan 8.250 nan 0.000 0.425 115 I N 2.765 123.317 120.570 -0.029 0.000 2.607 115 I HA 0.358 4.529 4.170 0.001 0.000 0.290 115 I C 0.421 176.505 176.117 -0.055 0.000 1.129 115 I CA 0.067 61.340 61.300 -0.044 0.000 1.042 115 I CB 1.805 39.771 38.000 -0.057 0.000 1.242 115 I HN 0.897 nan 8.210 nan 0.000 0.421 116 G N 4.504 113.268 108.800 -0.059 0.000 2.233 116 G HA2 -0.187 3.773 3.960 0.001 0.000 0.270 116 G HA3 -0.187 3.773 3.960 0.001 0.000 0.270 116 G C 1.074 175.953 174.900 -0.034 0.000 1.011 116 G CA 0.582 45.648 45.100 -0.056 0.000 0.762 116 G HN 2.085 nan 8.290 nan 0.000 0.511 117 G N -1.637 107.148 108.800 -0.026 0.000 2.179 117 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 117 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 117 G C 0.243 175.132 174.900 -0.018 0.000 0.977 117 G CA 1.432 46.522 45.100 -0.018 0.000 0.641 117 G HN 1.545 nan 8.290 nan 0.000 0.533 118 Q N 0.051 119.836 119.800 -0.024 0.000 2.274 118 Q HA 0.699 5.040 4.340 0.001 0.000 0.260 118 Q C 0.135 176.123 176.000 -0.020 0.000 0.974 118 Q CA -0.954 54.836 55.803 -0.022 0.000 0.876 118 Q CB 0.893 29.614 28.738 -0.028 0.000 1.297 118 Q HN 0.349 nan 8.270 nan 0.000 0.446 119 L N 3.506 124.720 121.223 -0.015 0.000 2.349 119 L HA 0.472 4.813 4.340 0.001 0.000 0.275 119 L C -0.133 176.728 176.870 -0.014 0.000 1.115 119 L CA -0.090 54.742 54.840 -0.012 0.000 0.820 119 L CB 0.780 42.834 42.059 -0.008 0.000 1.135 119 L HN 0.601 nan 8.230 nan 0.000 0.445 120 K N 1.918 122.310 120.400 -0.014 0.000 2.509 120 K HA 0.435 4.756 4.320 0.001 0.000 0.266 120 K C -1.290 175.304 176.600 -0.010 0.000 0.987 120 K CA -0.943 55.335 56.287 -0.015 0.000 0.868 120 K CB 2.593 35.080 32.500 -0.022 0.000 1.421 120 K HN 0.415 nan 8.250 nan 0.000 0.444 121 E N 0.513 120.707 120.200 -0.010 0.000 2.231 121 E HA 0.567 4.918 4.350 0.001 0.000 0.277 121 E C -1.482 175.113 176.600 -0.009 0.000 0.999 121 E CA -0.471 55.925 56.400 -0.007 0.000 0.827 121 E CB 1.434 31.131 29.700 -0.005 0.000 1.101 121 E HN 0.597 nan 8.360 nan 0.000 0.393 122 A N 3.374 126.189 122.820 -0.008 0.000 2.587 122 A HA 0.550 4.871 4.320 0.001 0.000 0.293 122 A C -1.875 175.704 177.584 -0.009 0.000 1.087 122 A CA -0.760 51.270 52.037 -0.010 0.000 0.692 122 A CB 1.225 20.218 19.000 -0.011 0.000 1.291 122 A HN 0.530 nan 8.150 nan 0.000 0.407 123 L N 1.431 122.647 121.223 -0.013 0.000 2.282 123 L HA 0.564 4.905 4.340 0.001 0.000 0.288 123 L C -0.760 176.100 176.870 -0.017 0.000 1.033 123 L CA -0.293 54.539 54.840 -0.014 0.000 0.807 123 L CB 0.763 42.812 42.059 -0.017 0.000 1.209 123 L HN 0.589 nan 8.230 nan 0.000 0.423 124 L N 5.001 126.213 121.223 -0.018 0.000 2.369 124 L HA 0.261 4.602 4.340 0.001 0.000 0.279 124 L C -0.377 176.477 176.870 -0.025 0.000 1.108 124 L CA 0.052 54.878 54.840 -0.022 0.000 0.852 124 L CB 0.280 42.323 42.059 -0.025 0.000 1.169 124 L HN 0.596 nan 8.230 nan 0.000 0.452 125 D N 1.956 122.341 120.400 -0.025 0.000 2.408 125 D HA 0.095 4.736 4.640 0.001 0.000 0.261 125 D C 1.158 177.442 176.300 -0.026 0.000 1.190 125 D CA -0.377 53.607 54.000 -0.027 0.000 0.910 125 D CB 1.301 42.086 40.800 -0.026 0.000 1.097 125 D HN 0.586 nan 8.370 nan 0.000 0.522 126 T N -0.519 114.018 114.554 -0.028 0.000 3.007 126 T HA 0.005 4.356 4.350 0.001 0.000 0.270 126 T C 1.740 176.425 174.700 -0.024 0.000 1.107 126 T CA 0.758 62.844 62.100 -0.024 0.000 1.118 126 T CB 0.039 68.893 68.868 -0.023 0.000 0.889 126 T HN 0.280 nan 8.240 nan 0.000 0.506 127 G N 0.687 109.469 108.800 -0.030 0.000 2.920 127 G HA2 0.478 4.439 3.960 0.001 0.000 0.208 127 G HA3 0.478 4.439 3.960 0.001 0.000 0.208 127 G C 0.430 175.312 174.900 -0.030 0.000 1.159 127 G CA 0.034 45.116 45.100 -0.031 0.000 0.784 127 G HN 0.827 nan 8.290 nan 0.000 0.535 128 A N 0.385 123.189 122.820 -0.026 0.000 2.288 128 A HA 0.540 4.860 4.320 0.001 0.000 0.320 128 A C 0.657 178.231 177.584 -0.017 0.000 1.217 128 A CA -0.503 51.519 52.037 -0.025 0.000 0.840 128 A CB 0.926 19.911 19.000 -0.025 0.000 1.179 128 A HN 0.041 nan 8.150 nan 0.000 0.504 129 D N 0.898 121.289 120.400 -0.014 0.000 2.144 129 D HA -0.043 4.598 4.640 0.001 0.000 0.200 129 D C -0.078 176.222 176.300 -0.000 0.000 0.978 129 D CA 1.573 55.570 54.000 -0.005 0.000 0.833 129 D CB 0.215 41.015 40.800 -0.001 0.000 0.961 129 D HN 0.603 nan 8.370 nan 0.000 0.470 130 D N -0.591 119.808 120.400 -0.001 0.000 2.419 130 D HA 0.270 4.911 4.640 0.001 0.000 0.234 130 D C -0.373 175.928 176.300 0.002 0.000 1.014 130 D CA -0.332 53.672 54.000 0.006 0.000 0.919 130 D CB 1.682 42.489 40.800 0.012 0.000 1.366 130 D HN -0.267 nan 8.370 nan 0.000 0.490 131 T N 0.585 115.145 114.554 0.009 0.000 2.767 131 T HA 0.459 4.810 4.350 0.001 0.000 0.288 131 T C -0.132 174.573 174.700 0.008 0.000 0.963 131 T CA -0.462 61.641 62.100 0.005 0.000 1.019 131 T CB 0.841 69.715 68.868 0.009 0.000 0.923 131 T HN 0.037 nan 8.240 nan 0.000 0.468 132 V N 5.380 125.293 119.914 -0.002 0.000 2.525 132 V HA 0.520 4.641 4.120 0.001 0.000 0.299 132 V C -0.644 175.442 176.094 -0.013 0.000 1.034 132 V CA -0.930 61.367 62.300 -0.004 0.000 0.863 132 V CB 1.636 33.452 31.823 -0.011 0.000 0.999 132 V HN 0.715 nan 8.190 nan 0.000 0.423 133 I N 3.364 123.924 120.570 -0.016 0.000 2.569 133 I HA 0.425 4.596 4.170 0.001 0.000 0.296 133 I C 0.575 176.672 176.117 -0.033 0.000 1.028 133 I CA -0.663 60.620 61.300 -0.029 0.000 1.082 133 I CB 2.188 40.163 38.000 -0.043 0.000 1.264 133 I HN 0.904 nan 8.210 nan 0.000 0.429 134 E N 4.466 124.645 120.200 -0.035 0.000 2.438 134 E HA 0.029 4.380 4.350 0.001 0.000 0.261 134 E C -0.590 175.982 176.600 -0.047 0.000 1.103 134 E CA -0.388 55.990 56.400 -0.036 0.000 0.959 134 E CB 0.492 30.173 29.700 -0.032 0.000 0.958 134 E HN 0.458 nan 8.360 nan 0.000 0.447 135 E N 1.564 121.736 120.200 -0.047 0.000 2.529 135 E HA 0.042 4.393 4.350 0.001 0.000 0.259 135 E C 0.005 176.570 176.600 -0.059 0.000 0.966 135 E CA 0.772 57.136 56.400 -0.059 0.000 0.937 135 E CB 0.227 29.895 29.700 -0.053 0.000 0.923 135 E HN 0.468 nan 8.360 nan 0.000 0.468 136 M N -0.889 118.666 119.600 -0.075 0.000 2.732 136 M HA 0.415 4.896 4.480 0.001 0.000 0.272 136 M C -1.195 175.055 176.300 -0.083 0.000 1.203 136 M CA -0.942 54.313 55.300 -0.074 0.000 0.841 136 M CB 1.814 34.364 32.600 -0.084 0.000 1.685 136 M HN 0.074 nan 8.290 nan 0.000 0.492 137 S N 1.793 117.456 115.700 -0.062 0.000 2.499 137 S HA 0.686 5.157 4.470 0.001 0.000 0.275 137 S C -0.915 173.630 174.600 -0.091 0.000 1.257 137 S CA -0.574 57.598 58.200 -0.047 0.000 1.050 137 S CB 0.724 63.915 63.200 -0.015 0.000 0.937 137 S HN 0.521 nan 8.310 nan 0.000 0.490 138 L N 6.100 127.252 121.223 -0.118 0.000 2.439 138 L HA 0.481 4.822 4.340 0.001 0.000 0.270 138 L C -2.180 174.651 176.870 -0.066 0.000 0.972 138 L CA -1.846 52.857 54.840 -0.228 0.000 0.836 138 L CB 1.494 43.166 42.059 -0.646 0.000 1.255 138 L HN 0.310 nan 8.230 nan 0.000 0.404 139 P HA -0.058 nan 4.420 nan 0.000 0.216 139 P C 0.578 177.998 177.300 0.199 0.000 1.154 139 P CA 1.222 64.375 63.100 0.088 0.000 0.865 139 P CB 0.109 31.836 31.700 0.044 0.000 0.789 140 G N -0.777 108.190 108.800 0.278 0.000 2.570 140 G HA2 0.175 4.136 3.960 0.001 0.000 0.276 140 G HA3 0.175 4.136 3.960 0.001 0.000 0.276 140 G C -0.209 174.917 174.900 0.376 0.000 1.346 140 G CA -0.573 44.725 45.100 0.331 0.000 1.034 140 G HN 0.038 nan 8.290 nan 0.000 0.512 141 R N -0.304 120.312 120.500 0.192 0.000 2.641 141 R HA 0.272 4.613 4.340 0.001 0.000 0.269 141 R C -0.229 176.051 176.300 -0.034 0.000 1.074 141 R CA 0.173 56.291 56.100 0.032 0.000 1.133 141 R CB 0.762 31.037 30.300 -0.042 0.000 1.029 141 R HN 0.711 nan 8.270 nan 0.000 0.488 142 W N 0.926 122.028 121.300 -0.329 0.000 3.083 142 W HA 0.477 5.138 4.660 0.001 0.000 0.333 142 W C -1.437 174.916 176.519 -0.277 0.000 1.217 142 W CA -1.159 55.861 57.345 -0.542 0.000 1.170 142 W CB 0.816 29.601 29.460 -1.125 0.000 1.437 142 W HN 0.488 nan 8.180 nan 0.000 0.557 143 K N 1.389 121.834 120.400 0.075 0.000 2.316 143 K HA 0.588 4.909 4.320 0.001 0.000 0.251 143 K C -2.866 173.893 176.600 0.265 0.000 0.934 143 K CA -1.951 54.353 56.287 0.029 0.000 0.802 143 K CB 2.420 34.912 32.500 -0.013 0.000 1.171 143 K HN -0.057 nan 8.250 nan 0.000 0.426 144 P HA 0.181 nan 4.420 nan 0.000 0.271 144 P C -1.037 176.347 177.300 0.140 0.000 1.216 144 P CA -0.279 62.983 63.100 0.270 0.000 0.771 144 P CB 0.700 32.528 31.700 0.213 0.000 0.864 145 K N 2.289 122.762 120.400 0.122 0.000 2.495 145 K HA 0.626 4.946 4.320 0.001 0.000 0.268 145 K C -0.424 176.233 176.600 0.095 0.000 1.008 145 K CA -0.739 55.603 56.287 0.092 0.000 0.882 145 K CB 1.690 34.242 32.500 0.087 0.000 1.443 145 K HN 0.384 nan 8.250 nan 0.000 0.447 146 M N 1.826 121.492 119.600 0.111 0.000 2.535 146 M HA 0.580 5.061 4.480 0.001 0.000 0.314 146 M C -0.131 176.301 176.300 0.220 0.000 1.153 146 M CA -0.861 54.541 55.300 0.170 0.000 0.924 146 M CB 1.197 33.908 32.600 0.184 0.000 1.710 146 M HN 0.615 nan 8.290 nan 0.000 0.451 147 I N -1.079 119.623 120.570 0.219 0.000 2.686 147 I HA 0.941 5.112 4.170 0.001 0.000 0.295 147 I C -0.199 175.823 176.117 -0.160 0.000 1.114 147 I CA -0.760 60.599 61.300 0.097 0.000 1.038 147 I CB 2.370 40.383 38.000 0.021 0.000 1.238 147 I HN 0.650 nan 8.210 nan 0.000 0.420 148 G N 2.196 110.644 108.800 -0.586 0.000 2.400 148 G HA2 0.769 4.730 3.960 0.001 0.000 0.333 148 G HA3 0.769 4.730 3.960 0.001 0.000 0.333 148 G C -0.548 174.035 174.900 -0.527 0.000 1.143 148 G CA -0.468 43.919 45.100 -1.188 0.000 0.914 148 G HN 1.069 nan 8.290 nan 0.000 0.480 149 G N -0.260 108.292 108.800 -0.415 0.000 3.247 149 G HA2 0.406 4.367 3.960 0.001 0.000 0.226 149 G HA3 0.406 4.367 3.960 0.001 0.000 0.226 149 G C 0.808 175.603 174.900 -0.176 0.000 1.220 149 G CA -0.474 44.493 45.100 -0.221 0.000 0.875 149 G HN 0.614 nan 8.290 nan 0.000 0.606 150 I N 0.183 120.687 120.570 -0.110 0.000 2.394 150 I HA 0.024 4.195 4.170 0.001 0.000 0.251 150 I C 2.118 178.196 176.117 -0.065 0.000 1.136 150 I CA 1.711 62.965 61.300 -0.077 0.000 1.425 150 I CB 0.132 38.099 38.000 -0.055 0.000 1.079 150 I HN 0.480 nan 8.210 nan 0.000 0.425 151 G N -0.341 108.418 108.800 -0.069 0.000 3.159 151 G HA2 0.497 4.458 3.960 0.001 0.000 0.232 151 G HA3 0.497 4.458 3.960 0.001 0.000 0.232 151 G C 0.477 175.361 174.900 -0.027 0.000 1.116 151 G CA 0.473 45.550 45.100 -0.039 0.000 0.767 151 G HN 0.643 nan 8.290 nan 0.000 0.547 152 G N -0.785 107.972 108.800 -0.072 0.000 2.270 152 G HA2 0.207 4.168 3.960 0.001 0.000 0.268 152 G HA3 0.207 4.168 3.960 0.001 0.000 0.268 152 G C -1.425 173.383 174.900 -0.155 0.000 1.312 152 G CA -1.101 43.995 45.100 -0.007 0.000 1.050 152 G HN 0.139 nan 8.290 nan 0.000 0.474 153 F N 0.810 120.761 119.950 0.001 0.000 2.458 153 F HA 0.808 5.336 4.527 0.000 0.000 0.330 153 F C 0.984 176.785 175.800 0.002 0.000 1.082 153 F CA -0.461 57.541 58.000 0.002 0.000 0.995 153 F CB 1.867 40.870 39.000 0.004 0.000 1.170 153 F HN 0.620 nan 8.300 nan 0.000 0.478 154 I N -0.979 119.682 120.570 0.151 0.000 2.892 154 I HA 0.594 4.765 4.170 0.001 0.000 0.306 154 I C -1.281 174.902 176.117 0.110 0.000 1.078 154 I CA -1.226 60.133 61.300 0.098 0.000 1.032 154 I CB 2.224 40.245 38.000 0.035 0.000 1.229 154 I HN 0.396 nan 8.210 nan 0.000 0.435 155 K N 3.339 123.784 120.400 0.074 0.000 2.249 155 K HA 0.591 4.912 4.320 0.001 0.000 0.280 155 K C -0.600 176.017 176.600 0.029 0.000 1.033 155 K CA -0.585 55.738 56.287 0.059 0.000 0.946 155 K CB 1.756 34.284 32.500 0.046 0.000 1.005 155 K HN 0.577 nan 8.250 nan 0.000 0.469 156 V N -0.332 119.601 119.914 0.031 0.000 3.040 156 V HA 0.542 4.663 4.120 0.001 0.000 0.312 156 V C -0.781 175.301 176.094 -0.020 0.000 1.115 156 V CA -1.397 60.903 62.300 -0.000 0.000 0.998 156 V CB 1.894 33.733 31.823 0.026 0.000 1.042 156 V HN 0.669 nan 8.190 nan 0.000 0.433 157 R N 1.881 122.317 120.500 -0.107 0.000 2.221 157 R HA 0.441 4.782 4.340 0.001 0.000 0.327 157 R C -0.413 175.895 176.300 0.013 0.000 1.033 157 R CA -0.329 55.667 56.100 -0.174 0.000 0.887 157 R CB 1.358 31.243 30.300 -0.691 0.000 1.057 157 R HN 0.881 nan 8.270 nan 0.000 0.455 158 Q N 3.545 123.389 119.800 0.073 0.000 2.322 158 Q HA 0.156 4.497 4.340 0.001 0.000 0.256 158 Q C -1.387 174.642 176.000 0.047 0.000 0.960 158 Q CA -0.427 55.435 55.803 0.099 0.000 0.934 158 Q CB 0.638 29.431 28.738 0.091 0.000 1.200 158 Q HN 0.505 nan 8.270 nan 0.000 0.435 159 Y N 2.775 123.147 120.300 0.119 0.000 2.331 159 Y HA 0.279 4.830 4.550 0.001 0.000 0.338 159 Y C -0.253 175.694 175.900 0.078 0.000 0.976 159 Y CA -0.814 57.358 58.100 0.120 0.000 1.137 159 Y CB 1.277 39.793 38.460 0.093 0.000 1.172 159 Y HN 0.598 nan 8.280 nan 0.000 0.478 160 D N 2.033 122.547 120.400 0.191 0.000 2.253 160 D HA 0.139 4.780 4.640 0.001 0.000 0.249 160 D C -0.058 176.313 176.300 0.119 0.000 1.049 160 D CA -0.304 53.771 54.000 0.124 0.000 0.929 160 D CB 1.242 42.090 40.800 0.079 0.000 1.176 160 D HN 0.600 nan 8.370 nan 0.000 0.437 161 Q N 0.184 120.035 119.800 0.085 0.000 2.463 161 Q HA -0.165 4.176 4.340 0.001 0.000 0.299 161 Q C -0.956 175.085 176.000 0.068 0.000 1.353 161 Q CA 0.228 56.071 55.803 0.066 0.000 0.828 161 Q CB -0.604 28.168 28.738 0.057 0.000 1.157 161 Q HN 0.366 nan 8.270 nan 0.000 0.436 162 I N 1.581 122.192 120.570 0.068 0.000 2.365 162 I HA 0.266 4.437 4.170 0.001 0.000 0.291 162 I C 0.936 177.068 176.117 0.025 0.000 1.004 162 I CA -0.434 60.894 61.300 0.045 0.000 1.311 162 I CB 1.041 39.059 38.000 0.030 0.000 1.401 162 I HN 0.217 nan 8.210 nan 0.000 0.491 163 I N 7.162 127.742 120.570 0.016 0.000 2.471 163 I HA 0.257 4.427 4.170 0.001 0.000 0.286 163 I C 0.104 176.223 176.117 0.002 0.000 1.079 163 I CA 0.185 61.491 61.300 0.011 0.000 1.398 163 I CB 0.741 38.747 38.000 0.010 0.000 1.403 163 I HN 0.440 nan 8.210 nan 0.000 0.530 164 I N 6.222 126.796 120.570 0.007 0.000 2.569 164 I HA 0.341 4.512 4.170 0.001 0.000 0.290 164 I C -0.807 175.319 176.117 0.015 0.000 1.088 164 I CA -0.414 60.888 61.300 0.004 0.000 1.047 164 I CB 2.024 40.025 38.000 0.001 0.000 1.237 164 I HN 0.593 nan 8.210 nan 0.000 0.421 165 E N 7.266 127.474 120.200 0.014 0.000 2.175 165 E HA 0.553 4.903 4.350 0.001 0.000 0.278 165 E C -1.395 175.226 176.600 0.035 0.000 0.969 165 E CA -0.609 55.807 56.400 0.028 0.000 0.796 165 E CB 1.384 31.094 29.700 0.017 0.000 1.104 165 E HN 0.545 nan 8.360 nan 0.000 0.395 166 I N 4.010 124.618 120.570 0.063 0.000 2.420 166 I HA 0.327 4.498 4.170 0.001 0.000 0.282 166 I C 0.190 176.367 176.117 0.101 0.000 1.019 166 I CA -0.515 60.820 61.300 0.058 0.000 1.130 166 I CB 1.704 39.726 38.000 0.036 0.000 1.262 166 I HN 0.801 nan 8.210 nan 0.000 0.454 167 A N 4.768 127.635 122.820 0.078 0.000 2.748 167 A HA -0.106 4.214 4.320 0.001 0.000 0.297 167 A C 1.490 179.179 177.584 0.176 0.000 1.508 167 A CA 1.081 53.182 52.037 0.106 0.000 0.799 167 A CB -1.817 17.237 19.000 0.089 0.000 1.011 167 A HN 1.842 nan 8.150 nan 0.000 0.500 168 G N -2.580 106.280 108.800 0.101 0.000 2.176 168 G HA2 -0.245 3.716 3.960 0.001 0.000 0.253 168 G HA3 -0.245 3.716 3.960 0.001 0.000 0.253 168 G C -0.082 174.772 174.900 -0.076 0.000 0.979 168 G CA 0.602 45.711 45.100 0.014 0.000 0.641 168 G HN 1.531 nan 8.290 nan 0.000 0.530 169 H N 0.418 119.489 119.070 0.001 0.000 2.469 169 H HA 0.391 4.947 4.556 0.001 0.000 0.342 169 H C -0.185 175.144 175.328 0.001 0.000 1.115 169 H CA -0.664 55.385 56.048 0.002 0.000 1.204 169 H CB 1.412 31.176 29.762 0.002 0.000 1.492 169 H HN -0.024 nan 8.280 nan 0.000 0.499 170 K N 1.758 122.212 120.400 0.090 0.000 2.205 170 K HA 0.572 4.893 4.320 0.001 0.000 0.279 170 K C -0.411 176.224 176.600 0.058 0.000 1.027 170 K CA -0.422 55.898 56.287 0.054 0.000 0.932 170 K CB 1.820 34.335 32.500 0.025 0.000 1.032 170 K HN 0.689 nan 8.250 nan 0.000 0.466 171 A N 3.515 126.361 122.820 0.042 0.000 2.469 171 A HA 0.797 5.118 4.320 0.001 0.000 0.299 171 A C -0.913 176.688 177.584 0.027 0.000 1.098 171 A CA -0.802 51.255 52.037 0.034 0.000 0.737 171 A CB 1.112 20.130 19.000 0.031 0.000 1.312 171 A HN 0.651 nan 8.150 nan 0.000 0.414 172 I N 1.244 121.830 120.570 0.027 0.000 2.497 172 I HA 0.627 4.798 4.170 0.001 0.000 0.284 172 I C 0.358 176.494 176.117 0.031 0.000 1.060 172 I CA -0.150 61.166 61.300 0.027 0.000 1.071 172 I CB 1.873 39.889 38.000 0.026 0.000 1.216 172 I HN 0.980 nan 8.210 nan 0.000 0.442 173 G N 3.309 112.131 108.800 0.036 0.000 2.494 173 G HA2 0.357 4.318 3.960 0.001 0.000 0.308 173 G HA3 0.357 4.318 3.960 0.001 0.000 0.308 173 G C -1.261 173.672 174.900 0.054 0.000 1.263 173 G CA -0.427 44.697 45.100 0.041 0.000 0.840 173 G HN 0.264 nan 8.290 nan 0.000 0.479 174 T N 0.417 115.005 114.554 0.057 0.000 2.832 174 T HA 0.525 4.876 4.350 0.001 0.000 0.296 174 T C -0.248 174.497 174.700 0.074 0.000 0.968 174 T CA 0.021 62.167 62.100 0.077 0.000 1.107 174 T CB 1.293 70.201 68.868 0.067 0.000 0.916 174 T HN 0.526 nan 8.240 nan 0.000 0.517 175 V N 5.036 125.014 119.914 0.107 0.000 2.588 175 V HA 0.434 4.555 4.120 0.001 0.000 0.304 175 V C -0.258 175.920 176.094 0.141 0.000 1.042 175 V CA -0.911 61.442 62.300 0.088 0.000 0.877 175 V CB 1.703 33.550 31.823 0.040 0.000 0.996 175 V HN 0.718 nan 8.190 nan 0.000 0.425 176 L N 5.013 126.291 121.223 0.092 0.000 2.275 176 L HA 0.649 4.989 4.340 0.001 0.000 0.288 176 L C -0.628 176.281 176.870 0.066 0.000 1.046 176 L CA -0.720 54.176 54.840 0.094 0.000 0.805 176 L CB 1.733 43.826 42.059 0.057 0.000 1.193 176 L HN 0.341 nan 8.230 nan 0.000 0.426 177 V N 2.517 122.477 119.914 0.077 0.000 2.409 177 V HA 0.920 5.041 4.120 0.001 0.000 0.291 177 V C 0.396 176.474 176.094 -0.026 0.000 1.020 177 V CA -0.207 62.103 62.300 0.017 0.000 0.848 177 V CB 1.225 33.067 31.823 0.031 0.000 0.990 177 V HN 1.011 nan 8.190 nan 0.000 0.430 178 G N 5.396 114.176 108.800 -0.033 0.000 2.340 178 G HA2 0.438 4.399 3.960 0.001 0.000 0.299 178 G HA3 0.438 4.399 3.960 0.001 0.000 0.299 178 G C -3.214 171.668 174.900 -0.030 0.000 1.291 178 G CA -0.553 44.523 45.100 -0.039 0.000 0.841 178 G HN 0.379 nan 8.290 nan 0.000 0.500 179 P HA 0.209 nan 4.420 nan 0.000 0.225 179 P C 0.120 177.409 177.300 -0.018 0.000 1.813 179 P CA 0.291 63.379 63.100 -0.020 0.000 1.013 179 P CB 0.112 31.803 31.700 -0.014 0.000 1.961 180 T N 2.471 117.013 114.554 -0.021 0.000 2.909 180 T HA 0.280 4.631 4.350 0.001 0.000 0.289 180 T C -0.971 173.716 174.700 -0.022 0.000 1.005 180 T CA -1.931 60.155 62.100 -0.023 0.000 1.084 180 T CB 0.566 69.420 68.868 -0.024 0.000 0.975 180 T HN 0.106 nan 8.240 nan 0.000 0.509 181 P HA 0.219 nan 4.420 nan 0.000 0.226 181 P C -0.226 177.062 177.300 -0.019 0.000 1.153 181 P CA 0.301 63.389 63.100 -0.020 0.000 0.777 181 P CB 0.174 31.861 31.700 -0.021 0.000 0.794 182 A N -0.411 122.397 122.820 -0.021 0.000 2.589 182 A HA 0.448 4.769 4.320 0.001 0.000 0.296 182 A C -0.949 176.623 177.584 -0.021 0.000 1.062 182 A CA -0.749 51.276 52.037 -0.020 0.000 0.686 182 A CB 0.663 19.652 19.000 -0.019 0.000 1.282 182 A HN -0.166 nan 8.150 nan 0.000 0.404 183 N N 1.826 120.514 118.700 -0.020 0.000 2.431 183 N HA 0.382 5.123 4.740 0.001 0.000 0.265 183 N C -0.329 175.170 175.510 -0.018 0.000 1.184 183 N CA 0.366 53.404 53.050 -0.020 0.000 0.943 183 N CB 0.418 38.893 38.487 -0.020 0.000 1.080 183 N HN 0.711 nan 8.380 nan 0.000 0.477 184 I N -0.762 119.797 120.570 -0.018 0.000 2.465 184 I HA 0.494 4.665 4.170 0.001 0.000 0.291 184 I C -0.719 175.389 176.117 -0.015 0.000 1.014 184 I CA -0.978 60.311 61.300 -0.018 0.000 1.093 184 I CB 1.674 39.661 38.000 -0.022 0.000 1.267 184 I HN 0.032 nan 8.210 nan 0.000 0.431 185 I N 5.583 126.144 120.570 -0.014 0.000 2.297 185 I HA 0.448 4.619 4.170 0.001 0.000 0.291 185 I C 0.937 177.046 176.117 -0.013 0.000 1.033 185 I CA 0.104 61.397 61.300 -0.012 0.000 1.253 185 I CB 0.459 38.452 38.000 -0.012 0.000 1.396 185 I HN 0.882 nan 8.210 nan 0.000 0.476 186 G N 5.734 114.528 108.800 -0.009 0.000 2.557 186 G HA2 0.390 4.351 3.960 0.001 0.000 0.302 186 G HA3 0.390 4.351 3.960 0.001 0.000 0.302 186 G C 0.847 175.743 174.900 -0.007 0.000 1.311 186 G CA -0.543 44.551 45.100 -0.010 0.000 1.030 186 G HN 0.560 nan 8.290 nan 0.000 0.509 187 R N 0.123 120.619 120.500 -0.006 0.000 2.152 187 R HA -0.117 4.224 4.340 0.001 0.000 0.232 187 R C 2.355 178.656 176.300 0.001 0.000 1.117 187 R CA 1.288 57.386 56.100 -0.004 0.000 0.981 187 R CB -0.141 30.157 30.300 -0.003 0.000 0.870 187 R HN 0.698 nan 8.270 nan 0.000 0.451 188 N N 1.311 120.014 118.700 0.005 0.000 2.205 188 N HA -0.192 4.549 4.740 0.001 0.000 0.186 188 N C 1.515 177.032 175.510 0.011 0.000 1.015 188 N CA 1.454 54.511 53.050 0.011 0.000 0.862 188 N CB -0.226 38.271 38.487 0.017 0.000 0.986 188 N HN 0.301 nan 8.380 nan 0.000 0.429 189 L N -0.270 120.958 121.223 0.007 0.000 2.425 189 L HA 0.217 4.558 4.340 0.001 0.000 0.215 189 L C 2.435 179.304 176.870 -0.002 0.000 1.065 189 L CA 0.013 54.857 54.840 0.007 0.000 0.842 189 L CB -0.177 41.887 42.059 0.008 0.000 1.033 189 L HN -0.022 nan 8.230 nan 0.000 0.474 190 L N 0.301 121.518 121.223 -0.009 0.000 2.083 190 L HA -0.180 4.161 4.340 0.001 0.000 0.209 190 L C 2.840 179.699 176.870 -0.018 0.000 1.083 190 L CA 1.929 56.757 54.840 -0.021 0.000 0.752 190 L CB -0.991 41.055 42.059 -0.022 0.000 0.899 190 L HN 0.446 nan 8.230 nan 0.000 0.433 191 T N -3.345 111.204 114.554 -0.008 0.000 2.788 191 T HA -0.228 4.123 4.350 0.001 0.000 0.268 191 T C 1.760 176.460 174.700 0.000 0.000 1.044 191 T CA 1.015 63.113 62.100 -0.004 0.000 1.139 191 T CB -0.300 68.569 68.868 0.002 0.000 0.867 191 T HN 0.388 nan 8.240 nan 0.000 0.454 192 Q N 0.999 120.803 119.800 0.006 0.000 2.167 192 Q HA 0.059 4.400 4.340 0.001 0.000 0.202 192 Q C 2.387 178.399 176.000 0.021 0.000 0.970 192 Q CA 1.442 57.254 55.803 0.016 0.000 0.855 192 Q CB -0.450 28.301 28.738 0.021 0.000 0.911 192 Q HN 0.852 nan 8.270 nan 0.000 0.438 193 I N -3.871 116.701 120.570 0.003 0.000 3.812 193 I HA 0.336 4.507 4.170 0.001 0.000 0.320 193 I C 0.814 176.904 176.117 -0.045 0.000 1.276 193 I CA 0.578 61.872 61.300 -0.010 0.000 1.164 193 I CB -0.050 37.907 38.000 -0.071 0.000 1.009 193 I HN 0.164 nan 8.210 nan 0.000 0.431 194 G N 1.689 110.475 108.800 -0.024 0.000 2.137 194 G HA2 -0.215 3.745 3.960 0.001 0.000 0.237 194 G HA3 -0.215 3.745 3.960 0.001 0.000 0.237 194 G C 0.349 175.225 174.900 -0.040 0.000 1.002 194 G CA 0.016 45.103 45.100 -0.021 0.000 0.702 194 G HN 0.943 nan 8.290 nan 0.000 0.515 195 A N 0.205 122.994 122.820 -0.052 0.000 2.440 195 A HA 0.794 5.115 4.320 0.001 0.000 0.251 195 A C 0.807 178.375 177.584 -0.027 0.000 1.089 195 A CA 1.147 53.153 52.037 -0.051 0.000 0.779 195 A CB 0.467 19.432 19.000 -0.058 0.000 1.022 195 A HN 1.866 nan 8.150 nan 0.000 0.492 196 T N 0.208 114.750 114.554 -0.021 0.000 2.906 196 T HA 0.662 5.012 4.350 0.001 0.000 0.295 196 T C -0.487 174.216 174.700 0.005 0.000 1.075 196 T CA -0.728 61.368 62.100 -0.006 0.000 1.005 196 T CB 0.850 69.714 68.868 -0.007 0.000 1.136 196 T HN 0.432 nan 8.240 nan 0.000 0.498 197 L N 2.265 123.504 121.223 0.026 0.000 2.334 197 L HA 0.553 4.894 4.340 0.001 0.000 0.277 197 L C 0.164 177.086 176.870 0.086 0.000 1.075 197 L CA -0.802 54.075 54.840 0.062 0.000 0.804 197 L CB 0.868 42.981 42.059 0.090 0.000 1.174 197 L HN 0.688 nan 8.230 nan 0.000 0.438 198 N N 3.241 122.007 118.700 0.111 0.000 2.260 198 N HA 0.637 5.378 4.740 0.001 0.000 0.293 198 N C -1.231 174.395 175.510 0.194 0.000 1.058 198 N CA -0.334 52.756 53.050 0.067 0.000 0.824 198 N CB 2.899 41.393 38.487 0.012 0.000 1.551 198 N HN 0.403 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.937 119.950 -0.022 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 199 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574