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 3djk_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD 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 63.120 63.100 0.033 0.000 0.800 101 P CB 0.000 31.722 31.700 0.037 0.000 0.726 102 Q N 0.924 120.740 119.800 0.026 0.000 2.357 102 Q HA 0.622 4.959 4.340 -0.005 0.000 0.266 102 Q C -1.069 174.951 176.000 0.033 0.000 1.021 102 Q CA -0.557 55.262 55.803 0.026 0.000 0.784 102 Q CB 0.769 29.526 28.738 0.032 0.000 1.243 102 Q HN 0.370 nan 8.270 nan 0.000 0.465 103 I N 4.232 124.816 120.570 0.023 0.000 2.330 103 I HA 0.255 4.422 4.170 -0.005 0.000 0.289 103 I C 0.659 176.791 176.117 0.024 0.000 1.001 103 I CA -0.644 60.673 61.300 0.027 0.000 1.193 103 I CB 1.558 39.565 38.000 0.012 0.000 1.345 103 I HN 0.670 nan 8.210 nan 0.000 0.461 104 T N 3.696 118.284 114.554 0.056 0.000 2.788 104 T HA 0.464 4.811 4.350 -0.005 0.000 0.280 104 T C 0.440 175.117 174.700 -0.038 0.000 0.984 104 T CA -0.541 61.578 62.100 0.031 0.000 0.972 104 T CB 1.302 70.295 68.868 0.209 0.000 1.039 104 T HN 0.496 nan 8.240 nan 0.000 0.530 105 L N -0.485 120.590 121.223 -0.246 0.000 3.168 105 L HA 0.337 4.674 4.340 -0.005 0.000 0.277 105 L C 0.988 177.702 176.870 -0.260 0.000 1.245 105 L CA -0.560 54.137 54.840 -0.238 0.000 1.035 105 L CB -0.095 41.807 42.059 -0.262 0.000 1.399 105 L HN 0.757 nan 8.230 nan 0.000 0.580 106 W N 1.686 122.982 121.300 -0.006 0.000 2.425 106 W HA -0.062 4.595 4.660 -0.004 0.000 0.277 106 W C 1.313 177.828 176.519 -0.007 0.000 1.231 106 W CA 0.324 57.665 57.345 -0.007 0.000 1.248 106 W CB 0.088 29.545 29.460 -0.005 0.000 1.117 106 W HN 0.093 nan 8.180 nan 0.000 0.568 107 K N -0.006 120.500 120.400 0.176 0.000 2.352 107 K HA 0.541 4.858 4.320 -0.005 0.000 0.240 107 K C -0.145 176.480 176.600 0.042 0.000 1.017 107 K CA -1.049 55.296 56.287 0.097 0.000 0.851 107 K CB 0.999 33.553 32.500 0.090 0.000 1.261 107 K HN -0.271 nan 8.250 nan 0.000 0.451 108 R N 1.343 121.858 120.500 0.026 0.000 2.585 108 R HA 0.052 4.389 4.340 -0.005 0.000 0.275 108 R C -1.884 174.421 176.300 0.008 0.000 1.018 108 R CA -1.105 54.999 56.100 0.007 0.000 1.072 108 R CB 0.012 30.315 30.300 0.005 0.000 0.953 108 R HN 0.487 nan 8.270 nan 0.000 0.419 109 P HA 0.084 nan 4.420 nan 0.000 0.231 109 P C -0.670 176.630 177.300 0.001 0.000 1.811 109 P CA 0.133 63.233 63.100 0.000 0.000 1.051 109 P CB 0.102 31.795 31.700 -0.011 0.000 1.951 110 L N 2.837 124.064 121.223 0.007 0.000 2.326 110 L HA 0.475 4.812 4.340 -0.005 0.000 0.278 110 L C 0.932 177.808 176.870 0.009 0.000 1.092 110 L CA -0.704 54.140 54.840 0.006 0.000 0.810 110 L CB 1.438 43.501 42.059 0.007 0.000 1.153 110 L HN 0.118 nan 8.230 nan 0.000 0.439 111 V N -0.836 119.083 119.914 0.008 0.000 3.160 111 V HA 0.600 4.717 4.120 -0.005 0.000 0.310 111 V C -0.157 175.944 176.094 0.012 0.000 1.181 111 V CA -0.689 61.619 62.300 0.014 0.000 1.047 111 V CB 1.926 33.758 31.823 0.016 0.000 1.068 111 V HN 0.631 nan 8.190 nan 0.000 0.441 112 T N 3.866 118.429 114.554 0.016 0.000 2.817 112 T HA 0.664 5.011 4.350 -0.005 0.000 0.293 112 T C 0.028 174.737 174.700 0.015 0.000 0.964 112 T CA 0.101 62.208 62.100 0.012 0.000 1.085 112 T CB 0.493 69.368 68.868 0.012 0.000 0.921 112 T HN 0.924 nan 8.240 nan 0.000 0.502 113 I N -0.136 120.439 120.570 0.008 0.000 2.797 113 I HA 0.768 4.935 4.170 -0.005 0.000 0.307 113 I C -0.535 175.583 176.117 0.002 0.000 1.033 113 I CA -1.202 60.103 61.300 0.008 0.000 1.071 113 I CB 2.024 40.026 38.000 0.004 0.000 1.255 113 I HN 0.362 nan 8.210 nan 0.000 0.445 114 K N 5.087 125.488 120.400 0.002 0.000 2.463 114 K HA 0.673 4.990 4.320 -0.005 0.000 0.255 114 K C -1.909 174.685 176.600 -0.009 0.000 0.942 114 K CA -0.675 55.609 56.287 -0.004 0.000 0.814 114 K CB 2.228 34.727 32.500 -0.002 0.000 1.122 114 K HN 0.842 nan 8.250 nan 0.000 0.425 115 I N 2.615 123.174 120.570 -0.018 0.000 2.644 115 I HA 0.346 4.513 4.170 -0.005 0.000 0.291 115 I C 0.288 176.384 176.117 -0.035 0.000 1.180 115 I CA 0.106 61.390 61.300 -0.027 0.000 1.040 115 I CB 1.809 39.789 38.000 -0.035 0.000 1.255 115 I HN 0.885 nan 8.210 nan 0.000 0.422 116 G N 4.547 113.326 108.800 -0.036 0.000 2.225 116 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.267 116 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.267 116 G C 1.050 175.934 174.900 -0.027 0.000 1.024 116 G CA 0.474 45.551 45.100 -0.038 0.000 0.784 116 G HN 2.091 nan 8.290 nan 0.000 0.507 117 G N -1.989 106.799 108.800 -0.020 0.000 2.189 117 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.267 117 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.267 117 G C 0.225 175.116 174.900 -0.015 0.000 0.975 117 G CA 1.223 46.314 45.100 -0.015 0.000 0.644 117 G HN 1.267 nan 8.290 nan 0.000 0.537 118 Q N -0.380 119.409 119.800 -0.018 0.000 2.309 118 Q HA 0.675 5.012 4.340 -0.005 0.000 0.264 118 Q C 0.134 176.125 176.000 -0.015 0.000 1.008 118 Q CA -0.831 54.962 55.803 -0.017 0.000 0.853 118 Q CB 1.986 30.711 28.738 -0.022 0.000 1.314 118 Q HN 0.333 nan 8.270 nan 0.000 0.448 119 L N 2.357 123.573 121.223 -0.011 0.000 2.349 119 L HA 0.442 4.779 4.340 -0.005 0.000 0.275 119 L C -0.025 176.840 176.870 -0.010 0.000 1.115 119 L CA -0.031 54.804 54.840 -0.008 0.000 0.820 119 L CB 0.395 42.451 42.059 -0.005 0.000 1.135 119 L HN 0.453 nan 8.230 nan 0.000 0.445 120 K N 1.892 122.287 120.400 -0.009 0.000 2.509 120 K HA 0.412 4.729 4.320 -0.005 0.000 0.266 120 K C -1.198 175.399 176.600 -0.006 0.000 0.987 120 K CA -0.907 55.374 56.287 -0.010 0.000 0.868 120 K CB 2.656 35.147 32.500 -0.015 0.000 1.421 120 K HN 0.456 nan 8.250 nan 0.000 0.444 121 E N 0.764 120.960 120.200 -0.006 0.000 2.266 121 E HA 0.584 4.930 4.350 -0.005 0.000 0.277 121 E C -1.488 175.109 176.600 -0.005 0.000 1.018 121 E CA -0.575 55.823 56.400 -0.003 0.000 0.840 121 E CB 1.357 31.055 29.700 -0.002 0.000 1.082 121 E HN 0.617 nan 8.360 nan 0.000 0.395 122 A N 3.599 126.417 122.820 -0.003 0.000 2.587 122 A HA 0.497 4.814 4.320 -0.005 0.000 0.293 122 A C -1.837 175.744 177.584 -0.005 0.000 1.087 122 A CA -0.779 51.254 52.037 -0.005 0.000 0.692 122 A CB 1.335 20.331 19.000 -0.006 0.000 1.291 122 A HN 0.544 nan 8.150 nan 0.000 0.407 123 L N 1.446 122.664 121.223 -0.008 0.000 2.264 123 L HA 0.552 4.889 4.340 -0.005 0.000 0.289 123 L C -0.713 176.150 176.870 -0.012 0.000 1.044 123 L CA -0.263 54.571 54.840 -0.010 0.000 0.807 123 L CB 0.635 42.686 42.059 -0.013 0.000 1.192 123 L HN 0.577 nan 8.230 nan 0.000 0.425 124 L N 5.087 126.302 121.223 -0.013 0.000 2.433 124 L HA 0.247 4.584 4.340 -0.005 0.000 0.275 124 L C -0.308 176.550 176.870 -0.020 0.000 1.128 124 L CA 0.084 54.913 54.840 -0.017 0.000 0.875 124 L CB 0.202 42.249 42.059 -0.020 0.000 1.171 124 L HN 0.592 nan 8.230 nan 0.000 0.463 125 D N 1.943 122.331 120.400 -0.020 0.000 2.404 125 D HA 0.090 4.727 4.640 -0.005 0.000 0.267 125 D C 1.215 177.503 176.300 -0.020 0.000 1.194 125 D CA -0.345 53.642 54.000 -0.022 0.000 0.910 125 D CB 1.233 42.021 40.800 -0.021 0.000 1.090 125 D HN 0.593 nan 8.370 nan 0.000 0.511 126 T N -0.691 113.851 114.554 -0.021 0.000 3.007 126 T HA -0.025 4.322 4.350 -0.005 0.000 0.270 126 T C 1.765 176.455 174.700 -0.016 0.000 1.107 126 T CA 0.818 62.908 62.100 -0.016 0.000 1.118 126 T CB 0.015 68.875 68.868 -0.013 0.000 0.889 126 T HN 0.274 nan 8.240 nan 0.000 0.506 127 G N 0.706 109.493 108.800 -0.021 0.000 2.920 127 G HA2 0.466 4.423 3.960 -0.005 0.000 0.208 127 G HA3 0.466 4.423 3.960 -0.005 0.000 0.208 127 G C 0.439 175.325 174.900 -0.024 0.000 1.159 127 G CA 0.048 45.134 45.100 -0.023 0.000 0.784 127 G HN 0.836 nan 8.290 nan 0.000 0.535 128 A N 0.335 123.142 122.820 -0.021 0.000 2.271 128 A HA 0.539 4.856 4.320 -0.005 0.000 0.317 128 A C 0.606 178.183 177.584 -0.012 0.000 1.245 128 A CA -0.493 51.532 52.037 -0.020 0.000 0.857 128 A CB 0.920 19.908 19.000 -0.020 0.000 1.175 128 A HN 0.023 nan 8.150 nan 0.000 0.512 129 D N 0.882 121.277 120.400 -0.009 0.000 2.144 129 D HA -0.041 4.596 4.640 -0.005 0.000 0.200 129 D C -0.077 176.225 176.300 0.004 0.000 0.978 129 D CA 1.602 55.602 54.000 -0.000 0.000 0.833 129 D CB 0.271 41.074 40.800 0.005 0.000 0.961 129 D HN 0.606 nan 8.370 nan 0.000 0.470 130 D N -0.785 119.617 120.400 0.003 0.000 2.419 130 D HA 0.249 4.886 4.640 -0.005 0.000 0.234 130 D C -0.382 175.921 176.300 0.006 0.000 1.014 130 D CA -0.336 53.670 54.000 0.011 0.000 0.919 130 D CB 1.655 42.465 40.800 0.017 0.000 1.366 130 D HN -0.270 nan 8.370 nan 0.000 0.490 131 T N 0.600 115.162 114.554 0.013 0.000 2.780 131 T HA 0.435 4.782 4.350 -0.005 0.000 0.294 131 T C -0.064 174.643 174.700 0.013 0.000 0.949 131 T CA -0.419 61.687 62.100 0.010 0.000 1.074 131 T CB 0.735 69.611 68.868 0.014 0.000 0.910 131 T HN 0.033 nan 8.240 nan 0.000 0.501 132 V N 5.444 125.360 119.914 0.003 0.000 2.483 132 V HA 0.511 4.628 4.120 -0.005 0.000 0.297 132 V C -0.558 175.531 176.094 -0.008 0.000 1.027 132 V CA -0.939 61.361 62.300 0.000 0.000 0.855 132 V CB 1.581 33.399 31.823 -0.008 0.000 0.995 132 V HN 0.714 nan 8.190 nan 0.000 0.424 133 I N 2.577 123.141 120.570 -0.010 0.000 2.646 133 I HA 0.504 4.671 4.170 -0.005 0.000 0.299 133 I C 0.478 176.578 176.117 -0.029 0.000 1.036 133 I CA -0.831 60.456 61.300 -0.022 0.000 1.074 133 I CB 2.167 40.149 38.000 -0.030 0.000 1.258 133 I HN 0.666 nan 8.210 nan 0.000 0.430 134 E N 1.693 121.874 120.200 -0.032 0.000 2.422 134 E HA -0.011 4.336 4.350 -0.005 0.000 0.260 134 E C -0.169 176.403 176.600 -0.047 0.000 1.108 134 E CA -0.209 56.170 56.400 -0.035 0.000 0.943 134 E CB 0.453 30.135 29.700 -0.030 0.000 0.961 134 E HN 0.356 nan 8.360 nan 0.000 0.443 135 E N 2.271 122.442 120.200 -0.048 0.000 2.765 135 E HA -0.068 4.279 4.350 -0.005 0.000 0.256 135 E C -0.777 175.784 176.600 -0.065 0.000 0.935 135 E CA 0.970 57.334 56.400 -0.059 0.000 0.954 135 E CB -0.043 29.627 29.700 -0.051 0.000 0.908 135 E HN 0.437 nan 8.360 nan 0.000 0.500 136 M N 1.089 120.636 119.600 -0.088 0.000 2.833 136 M HA 0.435 4.912 4.480 -0.005 0.000 0.270 136 M C -1.113 175.107 176.300 -0.133 0.000 1.209 136 M CA -0.856 54.385 55.300 -0.097 0.000 0.826 136 M CB 1.551 34.092 32.600 -0.099 0.000 1.657 136 M HN 0.070 nan 8.290 nan 0.000 0.492 137 S N 1.821 117.450 115.700 -0.119 0.000 2.465 137 S HA 0.731 5.197 4.470 -0.005 0.000 0.279 137 S C -0.662 173.817 174.600 -0.202 0.000 1.201 137 S CA -0.643 57.480 58.200 -0.128 0.000 1.053 137 S CB 0.140 63.300 63.200 -0.066 0.000 0.953 137 S HN 0.469 nan 8.310 nan 0.000 0.488 138 L N 4.538 125.565 121.223 -0.328 0.000 2.354 138 L HA 0.604 4.941 4.340 -0.005 0.000 0.264 138 L C -2.071 174.692 176.870 -0.179 0.000 1.008 138 L CA -2.216 52.387 54.840 -0.394 0.000 0.819 138 L CB 1.912 43.458 42.059 -0.854 0.000 1.339 138 L HN 0.404 nan 8.230 nan 0.000 0.420 139 P HA 0.444 nan 4.420 nan 0.000 0.276 139 P C -0.027 177.383 177.300 0.184 0.000 1.244 139 P CA 0.165 63.302 63.100 0.062 0.000 0.801 139 P CB 1.378 33.102 31.700 0.039 0.000 1.006 140 G N 0.977 109.891 108.800 0.190 0.000 2.660 140 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.215 140 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.215 140 G C -0.731 174.324 174.900 0.260 0.000 1.345 140 G CA -0.783 44.436 45.100 0.198 0.000 0.877 140 G HN 0.723 nan 8.290 nan 0.000 0.549 141 R N -0.132 120.464 120.500 0.160 0.000 2.500 141 R HA 0.554 4.891 4.340 -0.005 0.000 0.275 141 R C 0.378 176.696 176.300 0.029 0.000 1.051 141 R CA 0.088 56.225 56.100 0.062 0.000 1.088 141 R CB 0.862 31.137 30.300 -0.042 0.000 1.063 141 R HN 0.723 nan 8.270 nan 0.000 0.511 142 W N 0.804 121.930 121.300 -0.290 0.000 2.902 142 W HA 0.588 5.245 4.660 -0.006 0.000 0.346 142 W C -1.264 175.095 176.519 -0.266 0.000 1.139 142 W CA -1.042 55.994 57.345 -0.514 0.000 1.139 142 W CB 0.686 29.530 29.460 -1.027 0.000 1.439 142 W HN 0.330 nan 8.180 nan 0.000 0.558 143 K N 1.650 122.056 120.400 0.011 0.000 2.395 143 K HA 0.508 4.825 4.320 -0.005 0.000 0.247 143 K C -2.531 174.178 176.600 0.182 0.000 0.973 143 K CA -1.743 54.514 56.287 -0.050 0.000 0.828 143 K CB 2.696 35.171 32.500 -0.040 0.000 1.272 143 K HN 0.083 nan 8.250 nan 0.000 0.439 144 P HA 0.231 nan 4.420 nan 0.000 0.282 144 P C -1.459 175.919 177.300 0.130 0.000 1.249 144 P CA -0.415 62.812 63.100 0.211 0.000 0.806 144 P CB 1.143 32.914 31.700 0.118 0.000 0.984 145 K N 1.998 122.477 120.400 0.133 0.000 2.542 145 K HA 0.479 4.796 4.320 -0.005 0.000 0.259 145 K C -0.958 175.707 176.600 0.108 0.000 0.932 145 K CA -0.644 55.703 56.287 0.100 0.000 0.820 145 K CB 1.724 34.276 32.500 0.087 0.000 1.345 145 K HN 0.393 nan 8.250 nan 0.000 0.432 146 M N 5.908 125.582 119.600 0.122 0.000 2.180 146 M HA 0.421 4.898 4.480 -0.005 0.000 0.350 146 M C -0.282 176.156 176.300 0.230 0.000 1.125 146 M CA -0.848 54.562 55.300 0.183 0.000 1.031 146 M CB 0.893 33.603 32.600 0.182 0.000 1.623 146 M HN 0.541 nan 8.290 nan 0.000 0.451 147 I N -0.516 120.163 120.570 0.182 0.000 2.608 147 I HA 0.905 5.072 4.170 -0.005 0.000 0.295 147 I C -0.152 175.824 176.117 -0.234 0.000 1.049 147 I CA -0.878 60.449 61.300 0.046 0.000 1.063 147 I CB 2.211 40.207 38.000 -0.006 0.000 1.248 147 I HN 0.669 nan 8.210 nan 0.000 0.424 148 G N 3.232 111.659 108.800 -0.621 0.000 2.437 148 G HA2 0.638 4.595 3.960 -0.005 0.000 0.315 148 G HA3 0.638 4.595 3.960 -0.005 0.000 0.315 148 G C -0.248 174.299 174.900 -0.589 0.000 1.210 148 G CA -0.511 43.767 45.100 -1.369 0.000 0.943 148 G HN 1.041 nan 8.290 nan 0.000 0.471 149 G N 1.023 109.578 108.800 -0.408 0.000 2.702 149 G HA2 0.400 4.357 3.960 -0.005 0.000 0.254 149 G HA3 0.400 4.357 3.960 -0.005 0.000 0.254 149 G C 1.021 175.813 174.900 -0.179 0.000 1.380 149 G CA -0.735 44.232 45.100 -0.222 0.000 1.042 149 G HN 0.568 nan 8.290 nan 0.000 0.557 150 I N -0.219 120.284 120.570 -0.110 0.000 2.361 150 I HA -0.034 4.133 4.170 -0.005 0.000 0.251 150 I C 2.263 178.341 176.117 -0.064 0.000 1.133 150 I CA 1.643 62.897 61.300 -0.077 0.000 1.413 150 I CB 0.068 38.036 38.000 -0.053 0.000 1.073 150 I HN 0.482 nan 8.210 nan 0.000 0.424 151 G N -0.209 108.552 108.800 -0.064 0.000 3.088 151 G HA2 0.472 4.429 3.960 -0.005 0.000 0.217 151 G HA3 0.472 4.429 3.960 -0.005 0.000 0.217 151 G C 0.513 175.397 174.900 -0.026 0.000 1.159 151 G CA 0.492 45.570 45.100 -0.037 0.000 0.760 151 G HN 0.666 nan 8.290 nan 0.000 0.550 152 G N -1.010 107.750 108.800 -0.067 0.000 2.334 152 G HA2 0.184 4.141 3.960 -0.005 0.000 0.315 152 G HA3 0.184 4.141 3.960 -0.005 0.000 0.315 152 G C -1.255 173.560 174.900 -0.142 0.000 1.284 152 G CA -1.192 43.897 45.100 -0.020 0.000 0.985 152 G HN 0.100 nan 8.290 nan 0.000 0.504 153 F N 0.751 120.703 119.950 0.004 0.000 2.385 153 F HA 0.762 5.289 4.527 -0.001 0.000 0.336 153 F C 1.150 176.954 175.800 0.007 0.000 1.100 153 F CA -0.013 57.990 58.000 0.006 0.000 1.116 153 F CB 1.548 40.553 39.000 0.008 0.000 1.166 153 F HN 0.596 nan 8.300 nan 0.000 0.511 154 I N -0.666 119.990 120.570 0.143 0.000 2.865 154 I HA 0.546 4.713 4.170 -0.005 0.000 0.302 154 I C -1.395 174.784 176.117 0.103 0.000 1.140 154 I CA -1.220 60.136 61.300 0.094 0.000 1.021 154 I CB 2.296 40.316 38.000 0.033 0.000 1.233 154 I HN 0.368 nan 8.210 nan 0.000 0.427 155 K N 3.587 124.035 120.400 0.079 0.000 2.205 155 K HA 0.627 4.944 4.320 -0.005 0.000 0.279 155 K C -0.524 176.099 176.600 0.037 0.000 1.027 155 K CA -0.638 55.693 56.287 0.073 0.000 0.932 155 K CB 1.961 34.505 32.500 0.073 0.000 1.032 155 K HN 0.591 nan 8.250 nan 0.000 0.466 156 V N -0.414 119.524 119.914 0.040 0.000 3.141 156 V HA 0.559 4.676 4.120 -0.005 0.000 0.312 156 V C -0.816 175.264 176.094 -0.023 0.000 1.157 156 V CA -1.378 60.919 62.300 -0.006 0.000 1.041 156 V CB 1.905 33.735 31.823 0.011 0.000 1.071 156 V HN 0.678 nan 8.190 nan 0.000 0.441 157 R N 1.571 121.990 120.500 -0.135 0.000 2.265 157 R HA 0.472 4.809 4.340 -0.005 0.000 0.319 157 R C -0.642 175.638 176.300 -0.033 0.000 1.006 157 R CA -0.394 55.559 56.100 -0.246 0.000 0.880 157 R CB 1.632 31.446 30.300 -0.810 0.000 1.077 157 R HN 0.884 nan 8.270 nan 0.000 0.454 158 Q N 3.472 123.298 119.800 0.044 0.000 2.331 158 Q HA 0.197 4.534 4.340 -0.005 0.000 0.257 158 Q C -1.453 174.527 176.000 -0.034 0.000 0.957 158 Q CA -0.484 55.356 55.803 0.061 0.000 0.923 158 Q CB 0.705 29.491 28.738 0.080 0.000 1.212 158 Q HN 0.504 nan 8.270 nan 0.000 0.443 159 Y N 2.579 122.947 120.300 0.113 0.000 2.331 159 Y HA 0.293 4.840 4.550 -0.004 0.000 0.338 159 Y C -0.209 175.734 175.900 0.072 0.000 0.976 159 Y CA -0.857 57.308 58.100 0.108 0.000 1.137 159 Y CB 1.320 39.826 38.460 0.077 0.000 1.172 159 Y HN 0.571 nan 8.280 nan 0.000 0.478 160 D N 2.206 122.717 120.400 0.184 0.000 2.253 160 D HA 0.135 4.772 4.640 -0.005 0.000 0.249 160 D C -0.054 176.313 176.300 0.111 0.000 1.049 160 D CA -0.308 53.764 54.000 0.120 0.000 0.929 160 D CB 1.346 42.192 40.800 0.077 0.000 1.176 160 D HN 0.627 nan 8.370 nan 0.000 0.437 161 Q N 0.166 120.013 119.800 0.080 0.000 2.470 161 Q HA -0.162 4.175 4.340 -0.005 0.000 0.294 161 Q C -1.015 175.022 176.000 0.061 0.000 1.356 161 Q CA 0.240 56.080 55.803 0.062 0.000 0.805 161 Q CB -0.627 28.144 28.738 0.054 0.000 1.157 161 Q HN 0.354 nan 8.270 nan 0.000 0.431 162 I N 1.502 122.109 120.570 0.061 0.000 2.353 162 I HA 0.284 4.451 4.170 -0.005 0.000 0.293 162 I C 0.942 177.074 176.117 0.025 0.000 0.992 162 I CA -0.529 60.796 61.300 0.040 0.000 1.268 162 I CB 1.076 39.097 38.000 0.035 0.000 1.387 162 I HN 0.218 nan 8.210 nan 0.000 0.478 163 I N 7.085 127.665 120.570 0.015 0.000 2.517 163 I HA 0.212 4.379 4.170 -0.005 0.000 0.285 163 I C 0.167 176.287 176.117 0.006 0.000 1.106 163 I CA 0.399 61.706 61.300 0.012 0.000 1.402 163 I CB 0.562 38.567 38.000 0.009 0.000 1.399 163 I HN 0.446 nan 8.210 nan 0.000 0.535 164 I N 6.215 126.792 120.570 0.011 0.000 2.722 164 I HA 0.380 4.547 4.170 -0.005 0.000 0.295 164 I C -1.018 175.110 176.117 0.018 0.000 1.161 164 I CA -0.451 60.855 61.300 0.009 0.000 1.032 164 I CB 2.090 40.095 38.000 0.008 0.000 1.244 164 I HN 0.555 nan 8.210 nan 0.000 0.421 165 E N 6.998 127.209 120.200 0.018 0.000 2.179 165 E HA 0.548 4.895 4.350 -0.005 0.000 0.275 165 E C -1.289 175.334 176.600 0.039 0.000 0.945 165 E CA -0.660 55.758 56.400 0.030 0.000 0.792 165 E CB 2.592 32.304 29.700 0.019 0.000 1.125 165 E HN 0.425 nan 8.360 nan 0.000 0.397 166 I N 2.184 122.794 120.570 0.066 0.000 2.439 166 I HA 0.288 4.455 4.170 -0.005 0.000 0.283 166 I C 0.188 176.367 176.117 0.104 0.000 1.023 166 I CA -0.404 60.932 61.300 0.061 0.000 1.100 166 I CB 1.694 39.718 38.000 0.040 0.000 1.238 166 I HN 0.733 nan 8.210 nan 0.000 0.445 167 A N 4.727 127.596 122.820 0.082 0.000 2.783 167 A HA -0.092 4.225 4.320 -0.005 0.000 0.292 167 A C 1.533 179.220 177.584 0.171 0.000 1.495 167 A CA 1.095 53.199 52.037 0.112 0.000 0.787 167 A CB -1.837 17.228 19.000 0.107 0.000 1.017 167 A HN 1.879 nan 8.150 nan 0.000 0.516 168 G N -2.474 106.382 108.800 0.092 0.000 2.176 168 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.253 168 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.253 168 G C -0.010 174.847 174.900 -0.072 0.000 0.979 168 G CA 0.669 45.772 45.100 0.006 0.000 0.641 168 G HN 1.504 nan 8.290 nan 0.000 0.530 169 H N 0.282 119.354 119.070 0.002 0.000 2.458 169 H HA 0.420 4.973 4.556 -0.005 0.000 0.330 169 H C 0.235 175.564 175.328 0.002 0.000 1.111 169 H CA -0.341 55.709 56.048 0.003 0.000 1.245 169 H CB 1.671 31.435 29.762 0.003 0.000 1.456 169 H HN 0.214 nan 8.280 nan 0.000 0.488 170 K N 2.214 122.662 120.400 0.080 0.000 2.316 170 K HA 0.454 4.771 4.320 -0.005 0.000 0.289 170 K C -1.049 175.584 176.600 0.056 0.000 1.070 170 K CA -0.378 55.939 56.287 0.050 0.000 0.928 170 K CB 0.343 32.856 32.500 0.022 0.000 1.039 170 K HN 0.681 nan 8.250 nan 0.000 0.480 171 A N 4.864 127.711 122.820 0.045 0.000 2.423 171 A HA 0.763 5.080 4.320 -0.005 0.000 0.304 171 A C -1.102 176.499 177.584 0.029 0.000 1.104 171 A CA -0.921 51.138 52.037 0.037 0.000 0.757 171 A CB 0.927 19.949 19.000 0.036 0.000 1.313 171 A HN 0.721 nan 8.150 nan 0.000 0.423 172 I N 1.202 121.789 120.570 0.028 0.000 2.529 172 I HA 0.620 4.787 4.170 -0.005 0.000 0.284 172 I C 0.334 176.469 176.117 0.031 0.000 1.088 172 I CA -0.124 61.192 61.300 0.028 0.000 1.062 172 I CB 1.923 39.938 38.000 0.026 0.000 1.218 172 I HN 0.974 nan 8.210 nan 0.000 0.442 173 G N 3.240 112.062 108.800 0.036 0.000 2.494 173 G HA2 0.362 4.319 3.960 -0.005 0.000 0.308 173 G HA3 0.362 4.319 3.960 -0.005 0.000 0.308 173 G C -1.261 173.671 174.900 0.053 0.000 1.263 173 G CA -0.438 44.687 45.100 0.041 0.000 0.840 173 G HN 0.261 nan 8.290 nan 0.000 0.479 174 T N 0.445 115.032 114.554 0.056 0.000 2.832 174 T HA 0.514 4.861 4.350 -0.005 0.000 0.296 174 T C -0.232 174.513 174.700 0.074 0.000 0.968 174 T CA 0.035 62.180 62.100 0.075 0.000 1.107 174 T CB 1.286 70.193 68.868 0.065 0.000 0.916 174 T HN 0.518 nan 8.240 nan 0.000 0.517 175 V N 5.219 125.197 119.914 0.107 0.000 2.487 175 V HA 0.414 4.531 4.120 -0.005 0.000 0.298 175 V C -0.162 176.017 176.094 0.141 0.000 1.028 175 V CA -0.901 61.455 62.300 0.093 0.000 0.860 175 V CB 1.567 33.424 31.823 0.057 0.000 0.991 175 V HN 0.718 nan 8.190 nan 0.000 0.427 176 L N 5.115 126.394 121.223 0.093 0.000 2.289 176 L HA 0.625 4.962 4.340 -0.005 0.000 0.285 176 L C -0.468 176.441 176.870 0.066 0.000 1.049 176 L CA -0.703 54.192 54.840 0.091 0.000 0.804 176 L CB 1.632 43.723 42.059 0.054 0.000 1.195 176 L HN 0.330 nan 8.230 nan 0.000 0.428 177 V N 2.209 122.167 119.914 0.074 0.000 2.435 177 V HA 0.931 5.048 4.120 -0.005 0.000 0.290 177 V C 0.456 176.532 176.094 -0.029 0.000 1.030 177 V CA -0.178 62.130 62.300 0.014 0.000 0.881 177 V CB 1.250 33.087 31.823 0.024 0.000 0.983 177 V HN 1.019 nan 8.190 nan 0.000 0.445 178 G N 5.280 114.060 108.800 -0.034 0.000 2.320 178 G HA2 0.392 4.349 3.960 -0.005 0.000 0.296 178 G HA3 0.392 4.349 3.960 -0.005 0.000 0.296 178 G C -3.265 171.617 174.900 -0.030 0.000 1.306 178 G CA -0.593 44.483 45.100 -0.039 0.000 0.836 178 G HN 0.390 nan 8.290 nan 0.000 0.517 179 P HA 0.208 nan 4.420 nan 0.000 0.225 179 P C 0.313 177.600 177.300 -0.021 0.000 1.813 179 P CA 0.187 63.274 63.100 -0.022 0.000 1.013 179 P CB 0.041 31.730 31.700 -0.018 0.000 1.961 180 T N 2.297 116.838 114.554 -0.023 0.000 2.919 180 T HA 0.194 4.541 4.350 -0.005 0.000 0.302 180 T C -1.424 173.263 174.700 -0.021 0.000 1.031 180 T CA -1.751 60.335 62.100 -0.023 0.000 1.127 180 T CB 0.519 69.373 68.868 -0.023 0.000 0.952 180 T HN 0.028 nan 8.240 nan 0.000 0.540 181 P HA 0.064 nan 4.420 nan 0.000 0.221 181 P C 0.062 177.352 177.300 -0.017 0.000 1.150 181 P CA 0.588 63.677 63.100 -0.018 0.000 0.800 181 P CB -0.091 31.598 31.700 -0.019 0.000 0.787 182 V N -5.054 114.849 119.914 -0.018 0.000 3.130 182 V HA 0.530 4.647 4.120 -0.005 0.000 0.310 182 V C -0.628 175.456 176.094 -0.017 0.000 1.158 182 V CA -1.500 60.790 62.300 -0.016 0.000 1.029 182 V CB 1.581 33.396 31.823 -0.014 0.000 1.057 182 V HN -0.270 nan 8.190 nan 0.000 0.436 183 N N 1.491 120.182 118.700 -0.016 0.000 2.483 183 N HA 0.486 5.223 4.740 -0.005 0.000 0.264 183 N C -0.809 174.692 175.510 -0.014 0.000 1.197 183 N CA 0.318 53.359 53.050 -0.015 0.000 0.927 183 N CB 0.953 39.431 38.487 -0.015 0.000 1.065 183 N HN 0.705 nan 8.380 nan 0.000 0.461 184 I N 3.057 123.619 120.570 -0.013 0.000 2.418 184 I HA 0.258 4.425 4.170 -0.005 0.000 0.287 184 I C -0.265 175.846 176.117 -0.010 0.000 1.008 184 I CA -0.626 60.666 61.300 -0.013 0.000 1.104 184 I CB 1.545 39.535 38.000 -0.017 0.000 1.264 184 I HN 0.198 nan 8.210 nan 0.000 0.438 185 I N 5.839 126.403 120.570 -0.009 0.000 2.297 185 I HA 0.375 4.542 4.170 -0.005 0.000 0.291 185 I C 0.876 176.988 176.117 -0.009 0.000 1.033 185 I CA -0.001 61.295 61.300 -0.007 0.000 1.253 185 I CB 0.322 38.318 38.000 -0.007 0.000 1.396 185 I HN 0.615 nan 8.210 nan 0.000 0.476 186 G N 5.777 114.573 108.800 -0.005 0.000 2.557 186 G HA2 0.381 4.338 3.960 -0.005 0.000 0.302 186 G HA3 0.381 4.338 3.960 -0.005 0.000 0.302 186 G C 0.877 175.774 174.900 -0.004 0.000 1.311 186 G CA -0.536 44.561 45.100 -0.006 0.000 1.030 186 G HN 0.558 nan 8.290 nan 0.000 0.509 187 R N 0.130 120.628 120.500 -0.004 0.000 2.152 187 R HA -0.127 4.210 4.340 -0.005 0.000 0.232 187 R C 2.402 178.703 176.300 0.001 0.000 1.117 187 R CA 1.369 57.468 56.100 -0.003 0.000 0.981 187 R CB -0.185 30.114 30.300 -0.002 0.000 0.870 187 R HN 0.705 nan 8.270 nan 0.000 0.451 188 N N 1.367 120.071 118.700 0.006 0.000 2.149 188 N HA -0.200 4.537 4.740 -0.005 0.000 0.188 188 N C 1.543 177.059 175.510 0.010 0.000 1.019 188 N CA 1.523 54.580 53.050 0.011 0.000 0.857 188 N CB -0.287 38.210 38.487 0.018 0.000 0.997 188 N HN 0.300 nan 8.380 nan 0.000 0.426 189 L N -0.238 120.990 121.223 0.007 0.000 2.408 189 L HA 0.216 4.553 4.340 -0.005 0.000 0.215 189 L C 2.433 179.301 176.870 -0.004 0.000 1.081 189 L CA -0.008 54.836 54.840 0.007 0.000 0.840 189 L CB -0.152 41.913 42.059 0.010 0.000 1.002 189 L HN -0.008 nan 8.230 nan 0.000 0.468 190 L N 0.242 121.458 121.223 -0.011 0.000 2.083 190 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 190 L C 2.834 179.689 176.870 -0.025 0.000 1.083 190 L CA 1.963 56.788 54.840 -0.025 0.000 0.752 190 L CB -0.983 41.062 42.059 -0.024 0.000 0.899 190 L HN 0.446 nan 8.230 nan 0.000 0.433 191 T N -3.488 111.058 114.554 -0.012 0.000 2.821 191 T HA -0.217 4.130 4.350 -0.005 0.000 0.267 191 T C 1.762 176.459 174.700 -0.006 0.000 1.046 191 T CA 0.943 63.038 62.100 -0.009 0.000 1.139 191 T CB -0.275 68.591 68.868 -0.002 0.000 0.871 191 T HN 0.378 nan 8.240 nan 0.000 0.454 192 Q N 0.933 120.733 119.800 0.001 0.000 2.167 192 Q HA 0.070 4.407 4.340 -0.005 0.000 0.202 192 Q C 2.375 178.383 176.000 0.013 0.000 0.970 192 Q CA 1.394 57.204 55.803 0.011 0.000 0.855 192 Q CB -0.424 28.326 28.738 0.020 0.000 0.911 192 Q HN 0.852 nan 8.270 nan 0.000 0.438 193 I N -4.000 116.562 120.570 -0.013 0.000 3.793 193 I HA 0.329 4.496 4.170 -0.005 0.000 0.315 193 I C 0.821 176.881 176.117 -0.094 0.000 1.275 193 I CA 0.595 61.866 61.300 -0.050 0.000 1.214 193 I CB 0.001 37.925 38.000 -0.126 0.000 1.018 193 I HN 0.147 nan 8.210 nan 0.000 0.439 194 G N 1.743 110.513 108.800 -0.049 0.000 2.149 194 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.235 194 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.235 194 G C 0.290 175.155 174.900 -0.057 0.000 1.018 194 G CA 0.016 45.092 45.100 -0.040 0.000 0.728 194 G HN 0.934 nan 8.290 nan 0.000 0.508 195 A N 0.006 122.787 122.820 -0.065 0.000 2.354 195 A HA 0.889 5.206 4.320 -0.005 0.000 0.269 195 A C 0.753 178.317 177.584 -0.035 0.000 1.109 195 A CA 0.981 52.983 52.037 -0.059 0.000 0.800 195 A CB 0.691 19.652 19.000 -0.063 0.000 1.045 195 A HN 1.873 nan 8.150 nan 0.000 0.489 196 T N -0.444 114.093 114.554 -0.029 0.000 2.901 196 T HA 0.612 4.959 4.350 -0.005 0.000 0.293 196 T C -0.803 173.893 174.700 -0.007 0.000 1.084 196 T CA -0.716 61.373 62.100 -0.018 0.000 1.008 196 T CB 1.037 69.892 68.868 -0.022 0.000 1.170 196 T HN 0.626 nan 8.240 nan 0.000 0.509 197 L N 1.865 123.092 121.223 0.007 0.000 2.309 197 L HA 0.617 4.954 4.340 -0.005 0.000 0.282 197 L C -0.604 176.286 176.870 0.033 0.000 1.036 197 L CA -0.377 54.486 54.840 0.039 0.000 0.806 197 L CB 1.004 43.103 42.059 0.067 0.000 1.220 197 L HN 0.770 nan 8.230 nan 0.000 0.429 198 N N 4.606 123.343 118.700 0.062 0.000 2.249 198 N HA 0.634 5.371 4.740 -0.005 0.000 0.296 198 N C -1.404 174.186 175.510 0.132 0.000 1.051 198 N CA -0.213 52.840 53.050 0.006 0.000 0.815 198 N CB 2.460 40.941 38.487 -0.009 0.000 1.487 198 N HN 0.502 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574