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 1zlf_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT PTNVIGRNLL 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 0.019 0.000 1.155 101 P CA 0.000 63.116 63.100 0.027 0.000 0.800 101 P CB 0.000 31.718 31.700 0.030 0.000 0.726 102 Q N 0.728 120.543 119.800 0.026 0.000 2.278 102 Q HA 0.636 4.979 4.340 0.005 0.000 0.257 102 Q C -1.010 175.012 176.000 0.036 0.000 0.928 102 Q CA -0.518 55.303 55.803 0.029 0.000 0.932 102 Q CB 0.578 29.337 28.738 0.035 0.000 1.221 102 Q HN 0.337 nan 8.270 nan 0.000 0.434 103 I N 3.813 124.404 120.570 0.034 0.000 2.418 103 I HA 0.247 4.420 4.170 0.005 0.000 0.287 103 I C 0.446 176.592 176.117 0.049 0.000 1.008 103 I CA -0.777 60.548 61.300 0.041 0.000 1.104 103 I CB 2.050 40.064 38.000 0.024 0.000 1.264 103 I HN 0.704 nan 8.210 nan 0.000 0.438 104 T N 3.308 117.915 114.554 0.087 0.000 2.754 104 T HA 0.450 4.804 4.350 0.005 0.000 0.286 104 T C 0.450 175.160 174.700 0.017 0.000 0.997 104 T CA -0.524 61.633 62.100 0.095 0.000 0.982 104 T CB 1.122 70.161 68.868 0.284 0.000 1.027 104 T HN 0.481 nan 8.240 nan 0.000 0.529 105 L N -0.376 120.755 121.223 -0.154 0.000 2.965 105 L HA 0.331 4.674 4.340 0.005 0.000 0.254 105 L C 1.011 177.705 176.870 -0.294 0.000 1.220 105 L CA -0.541 54.173 54.840 -0.210 0.000 1.023 105 L CB -0.250 41.663 42.059 -0.243 0.000 1.355 105 L HN 0.744 nan 8.230 nan 0.000 0.545 106 W N 0.244 121.540 121.300 -0.006 0.000 2.402 106 W HA -0.061 4.602 4.660 0.006 0.000 0.286 106 W C 1.418 177.932 176.519 -0.008 0.000 1.221 106 W CA 0.281 57.622 57.345 -0.007 0.000 1.257 106 W CB 0.103 29.559 29.460 -0.005 0.000 1.120 106 W HN 0.165 nan 8.180 nan 0.000 0.551 107 Q N -0.858 119.043 119.800 0.168 0.000 2.445 107 Q HA 0.383 4.726 4.340 0.005 0.000 0.281 107 Q C -0.245 175.776 176.000 0.035 0.000 1.101 107 Q CA -0.933 54.928 55.803 0.096 0.000 0.833 107 Q CB 1.140 29.937 28.738 0.099 0.000 1.416 107 Q HN -0.141 nan 8.270 nan 0.000 0.451 108 R N 2.076 122.588 120.500 0.020 0.000 2.538 108 R HA 0.080 4.423 4.340 0.005 0.000 0.282 108 R C -1.877 174.425 176.300 0.004 0.000 1.009 108 R CA -0.858 55.242 56.100 0.001 0.000 1.063 108 R CB 0.086 30.386 30.300 -0.000 0.000 0.945 108 R HN 0.390 nan 8.270 nan 0.000 0.414 109 P HA 0.060 nan 4.420 nan 0.000 0.252 109 P C -0.754 176.544 177.300 -0.004 0.000 1.727 109 P CA 0.226 63.324 63.100 -0.003 0.000 1.134 109 P CB 0.167 31.860 31.700 -0.013 0.000 1.876 110 L N 3.718 124.942 121.223 0.002 0.000 2.307 110 L HA 0.509 4.852 4.340 0.005 0.000 0.282 110 L C 0.835 177.706 176.870 0.001 0.000 1.051 110 L CA -0.828 54.013 54.840 0.000 0.000 0.804 110 L CB 1.727 43.788 42.059 0.003 0.000 1.197 110 L HN 0.156 nan 8.230 nan 0.000 0.431 111 V N -0.733 119.180 119.914 -0.002 0.000 3.102 111 V HA 0.619 4.743 4.120 0.005 0.000 0.312 111 V C -0.190 175.905 176.094 0.001 0.000 1.135 111 V CA -0.632 61.668 62.300 -0.000 0.000 1.022 111 V CB 1.963 33.783 31.823 -0.005 0.000 1.056 111 V HN 0.631 nan 8.190 nan 0.000 0.436 112 T N 4.200 118.757 114.554 0.004 0.000 2.806 112 T HA 0.689 5.042 4.350 0.005 0.000 0.290 112 T C -0.052 174.651 174.700 0.005 0.000 0.966 112 T CA 0.021 62.123 62.100 0.004 0.000 1.060 112 T CB 0.545 69.416 68.868 0.007 0.000 0.927 112 T HN 0.964 nan 8.240 nan 0.000 0.485 113 I N -0.095 120.475 120.570 0.001 0.000 2.740 113 I HA 0.723 4.896 4.170 0.005 0.000 0.303 113 I C -0.728 175.388 176.117 -0.001 0.000 1.044 113 I CA -1.161 60.140 61.300 0.002 0.000 1.064 113 I CB 2.230 40.228 38.000 -0.003 0.000 1.249 113 I HN 0.363 nan 8.210 nan 0.000 0.433 114 K N 6.327 126.727 120.400 0.001 0.000 2.394 114 K HA 0.634 4.958 4.320 0.005 0.000 0.260 114 K C -1.878 174.717 176.600 -0.009 0.000 0.967 114 K CA -0.667 55.617 56.287 -0.005 0.000 0.855 114 K CB 1.972 34.471 32.500 -0.001 0.000 1.101 114 K HN 0.850 nan 8.250 nan 0.000 0.433 115 I N 2.629 123.187 120.570 -0.020 0.000 2.571 115 I HA 0.325 4.498 4.170 0.005 0.000 0.289 115 I C 0.196 176.287 176.117 -0.044 0.000 1.115 115 I CA 0.047 61.329 61.300 -0.030 0.000 1.045 115 I CB 1.692 39.671 38.000 -0.035 0.000 1.238 115 I HN 0.886 nan 8.210 nan 0.000 0.424 116 G N 4.884 113.655 108.800 -0.048 0.000 2.323 116 G HA2 -0.105 3.858 3.960 0.005 0.000 0.292 116 G HA3 -0.105 3.858 3.960 0.005 0.000 0.292 116 G C 1.020 175.895 174.900 -0.041 0.000 1.040 116 G CA 0.530 45.596 45.100 -0.057 0.000 0.942 116 G HN 2.042 nan 8.290 nan 0.000 0.506 117 G N -1.938 106.845 108.800 -0.028 0.000 2.245 117 G HA2 -0.269 3.694 3.960 0.005 0.000 0.264 117 G HA3 -0.269 3.694 3.960 0.005 0.000 0.264 117 G C 0.366 175.254 174.900 -0.020 0.000 0.985 117 G CA 1.362 46.449 45.100 -0.021 0.000 0.625 117 G HN 1.311 nan 8.290 nan 0.000 0.536 118 Q N -0.348 119.437 119.800 -0.025 0.000 2.257 118 Q HA 0.756 5.099 4.340 0.005 0.000 0.262 118 Q C -0.015 175.974 176.000 -0.018 0.000 0.997 118 Q CA -0.798 54.992 55.803 -0.022 0.000 0.873 118 Q CB 1.920 30.642 28.738 -0.028 0.000 1.312 118 Q HN 0.324 nan 8.270 nan 0.000 0.450 119 L N 1.877 123.092 121.223 -0.014 0.000 2.289 119 L HA 0.559 4.902 4.340 0.005 0.000 0.285 119 L C -0.255 176.608 176.870 -0.011 0.000 1.049 119 L CA -0.380 54.454 54.840 -0.010 0.000 0.804 119 L CB 0.817 42.873 42.059 -0.007 0.000 1.195 119 L HN 0.492 nan 8.230 nan 0.000 0.428 120 K N 2.135 122.529 120.400 -0.010 0.000 2.533 120 K HA 0.478 4.801 4.320 0.005 0.000 0.272 120 K C -1.283 175.312 176.600 -0.008 0.000 0.985 120 K CA -0.980 55.300 56.287 -0.011 0.000 0.876 120 K CB 2.646 35.137 32.500 -0.016 0.000 1.452 120 K HN 0.416 nan 8.250 nan 0.000 0.439 121 E N 0.703 120.898 120.200 -0.008 0.000 2.191 121 E HA 0.595 4.949 4.350 0.005 0.000 0.278 121 E C -1.171 175.424 176.600 -0.008 0.000 0.972 121 E CA -0.683 55.713 56.400 -0.006 0.000 0.804 121 E CB 2.054 31.752 29.700 -0.004 0.000 1.110 121 E HN 0.610 nan 8.360 nan 0.000 0.394 122 A N 2.471 125.286 122.820 -0.008 0.000 2.539 122 A HA 0.530 4.853 4.320 0.005 0.000 0.296 122 A C -1.505 176.072 177.584 -0.011 0.000 1.073 122 A CA -0.727 51.304 52.037 -0.010 0.000 0.700 122 A CB 1.301 20.294 19.000 -0.011 0.000 1.296 122 A HN 0.441 nan 8.150 nan 0.000 0.405 123 L N 1.565 122.780 121.223 -0.013 0.000 2.275 123 L HA 0.546 4.889 4.340 0.005 0.000 0.288 123 L C -0.742 176.117 176.870 -0.017 0.000 1.046 123 L CA -0.236 54.595 54.840 -0.015 0.000 0.805 123 L CB 0.626 42.675 42.059 -0.016 0.000 1.193 123 L HN 0.582 nan 8.230 nan 0.000 0.426 124 L N 5.081 126.293 121.223 -0.019 0.000 2.385 124 L HA 0.255 4.598 4.340 0.005 0.000 0.281 124 L C -0.380 176.476 176.870 -0.023 0.000 1.106 124 L CA 0.016 54.843 54.840 -0.022 0.000 0.856 124 L CB 0.283 42.328 42.059 -0.024 0.000 1.186 124 L HN 0.589 nan 8.230 nan 0.000 0.453 125 D N 1.815 122.201 120.400 -0.023 0.000 2.461 125 D HA 0.116 4.760 4.640 0.005 0.000 0.240 125 D C 1.172 177.458 176.300 -0.023 0.000 1.094 125 D CA -0.428 53.557 54.000 -0.025 0.000 0.868 125 D CB 1.444 42.229 40.800 -0.026 0.000 1.062 125 D HN 0.564 nan 8.370 nan 0.000 0.530 126 T N -0.075 114.466 114.554 -0.023 0.000 3.051 126 T HA 0.024 4.377 4.350 0.005 0.000 0.269 126 T C 1.576 176.265 174.700 -0.018 0.000 1.127 126 T CA 0.535 62.625 62.100 -0.017 0.000 1.107 126 T CB 0.074 68.935 68.868 -0.012 0.000 0.898 126 T HN 0.324 nan 8.240 nan 0.000 0.517 127 G N 0.394 109.180 108.800 -0.025 0.000 3.284 127 G HA2 0.559 4.523 3.960 0.005 0.000 0.236 127 G HA3 0.559 4.523 3.960 0.005 0.000 0.236 127 G C 0.239 175.121 174.900 -0.029 0.000 1.158 127 G CA -0.046 45.037 45.100 -0.027 0.000 0.774 127 G HN 0.789 nan 8.290 nan 0.000 0.545 128 A N 0.223 123.027 122.820 -0.026 0.000 2.318 128 A HA 0.565 4.888 4.320 0.005 0.000 0.317 128 A C 0.559 178.132 177.584 -0.018 0.000 1.159 128 A CA -0.572 51.450 52.037 -0.026 0.000 0.799 128 A CB 1.144 20.128 19.000 -0.026 0.000 1.194 128 A HN 0.065 nan 8.150 nan 0.000 0.479 129 D N 0.937 121.327 120.400 -0.016 0.000 2.194 129 D HA -0.031 4.612 4.640 0.005 0.000 0.204 129 D C -0.132 176.167 176.300 -0.003 0.000 0.964 129 D CA 1.242 55.237 54.000 -0.007 0.000 0.846 129 D CB 0.264 41.061 40.800 -0.004 0.000 0.962 129 D HN 0.633 nan 8.370 nan 0.000 0.490 130 D N 0.179 120.577 120.400 -0.005 0.000 2.392 130 D HA 0.276 4.919 4.640 0.005 0.000 0.246 130 D C -0.254 176.046 176.300 0.000 0.000 1.013 130 D CA -0.282 53.720 54.000 0.003 0.000 0.993 130 D CB 1.601 42.406 40.800 0.007 0.000 1.219 130 D HN -0.269 nan 8.370 nan 0.000 0.538 131 T N 0.511 115.070 114.554 0.008 0.000 2.758 131 T HA 0.426 4.779 4.350 0.005 0.000 0.285 131 T C -0.523 174.183 174.700 0.011 0.000 0.981 131 T CA -0.573 61.531 62.100 0.006 0.000 0.965 131 T CB 1.130 70.004 68.868 0.010 0.000 0.927 131 T HN 0.194 nan 8.240 nan 0.000 0.448 132 V N 6.283 126.198 119.914 0.002 0.000 2.638 132 V HA 0.718 4.841 4.120 0.005 0.000 0.306 132 V C -1.512 174.580 176.094 -0.003 0.000 1.052 132 V CA -0.863 61.439 62.300 0.004 0.000 0.885 132 V CB 1.214 33.036 31.823 -0.002 0.000 0.999 132 V HN 0.792 nan 8.190 nan 0.000 0.424 133 L N 4.814 126.036 121.223 -0.002 0.000 2.330 133 L HA 0.658 5.001 4.340 0.005 0.000 0.271 133 L C 0.416 177.276 176.870 -0.017 0.000 1.013 133 L CA -0.853 53.980 54.840 -0.012 0.000 0.816 133 L CB 1.724 43.773 42.059 -0.017 0.000 1.287 133 L HN 0.604 nan 8.230 nan 0.000 0.435 134 E N 0.600 120.787 120.200 -0.020 0.000 2.438 134 E HA -0.050 4.303 4.350 0.005 0.000 0.261 134 E C -0.423 176.159 176.600 -0.029 0.000 1.103 134 E CA -0.195 56.192 56.400 -0.023 0.000 0.959 134 E CB 0.468 30.155 29.700 -0.021 0.000 0.958 134 E HN 0.385 nan 8.360 nan 0.000 0.447 135 E N 1.798 121.978 120.200 -0.032 0.000 2.652 135 E HA -0.045 4.308 4.350 0.005 0.000 0.255 135 E C -0.574 176.000 176.600 -0.044 0.000 0.952 135 E CA 0.813 57.188 56.400 -0.041 0.000 0.947 135 E CB 0.074 29.750 29.700 -0.040 0.000 0.912 135 E HN 0.408 nan 8.360 nan 0.000 0.489 136 M N 1.384 120.950 119.600 -0.057 0.000 2.644 136 M HA 0.411 4.894 4.480 0.005 0.000 0.273 136 M C -0.838 175.411 176.300 -0.086 0.000 1.253 136 M CA -0.921 54.340 55.300 -0.065 0.000 0.852 136 M CB 1.897 34.454 32.600 -0.071 0.000 1.708 136 M HN 0.180 nan 8.290 nan 0.000 0.471 137 S N 1.592 117.244 115.700 -0.080 0.000 2.416 137 S HA 0.625 5.099 4.470 0.005 0.000 0.287 137 S C -1.093 173.424 174.600 -0.137 0.000 1.139 137 S CA -0.474 57.675 58.200 -0.084 0.000 1.058 137 S CB -0.066 63.104 63.200 -0.050 0.000 0.967 137 S HN 0.513 nan 8.310 nan 0.000 0.495 138 L N 6.792 127.887 121.223 -0.214 0.000 2.354 138 L HA 0.684 5.027 4.340 0.005 0.000 0.269 138 L C -1.927 174.797 176.870 -0.243 0.000 1.005 138 L CA -1.778 52.844 54.840 -0.363 0.000 0.819 138 L CB 1.515 43.076 42.059 -0.830 0.000 1.311 138 L HN 0.504 nan 8.230 nan 0.000 0.423 139 P HA 0.462 nan 4.420 nan 0.000 0.312 139 P C -0.174 177.200 177.300 0.123 0.000 1.307 139 P CA 0.114 63.209 63.100 -0.008 0.000 0.738 139 P CB -0.061 31.631 31.700 -0.012 0.000 1.422 140 G N -0.739 108.155 108.800 0.156 0.000 2.649 140 G HA2 -0.225 3.738 3.960 0.005 0.000 0.281 140 G HA3 -0.225 3.738 3.960 0.005 0.000 0.281 140 G C -0.502 174.616 174.900 0.363 0.000 1.325 140 G CA 0.018 45.256 45.100 0.230 0.000 0.916 140 G HN 0.663 nan 8.290 nan 0.000 0.562 141 R N -0.835 119.845 120.500 0.300 0.000 2.923 141 R HA 0.837 5.180 4.340 0.005 0.000 0.252 141 R C 0.156 176.549 176.300 0.154 0.000 1.130 141 R CA -0.306 55.946 56.100 0.253 0.000 1.043 141 R CB 1.242 31.557 30.300 0.024 0.000 1.205 141 R HN 0.878 nan 8.270 nan 0.000 0.495 142 W N -1.089 120.064 121.300 -0.245 0.000 3.032 142 W HA 0.611 5.274 4.660 0.005 0.000 0.341 142 W C -1.362 175.031 176.519 -0.210 0.000 1.202 142 W CA -0.974 56.135 57.345 -0.394 0.000 1.132 142 W CB 0.604 29.631 29.460 -0.721 0.000 1.465 142 W HN 0.106 nan 8.180 nan 0.000 0.576 143 K N 2.616 123.013 120.400 -0.004 0.000 2.323 143 K HA 0.411 4.734 4.320 0.005 0.000 0.259 143 K C -2.326 174.366 176.600 0.153 0.000 0.947 143 K CA -1.998 54.254 56.287 -0.058 0.000 0.819 143 K CB 2.313 34.795 32.500 -0.030 0.000 1.109 143 K HN 0.118 nan 8.250 nan 0.000 0.429 144 P HA 0.226 nan 4.420 nan 0.000 0.274 144 P C -0.683 176.708 177.300 0.151 0.000 1.237 144 P CA -0.314 62.979 63.100 0.323 0.000 0.793 144 P CB 1.245 33.154 31.700 0.348 0.000 0.977 145 K N 0.745 121.224 120.400 0.131 0.000 2.579 145 K HA 0.615 4.938 4.320 0.005 0.000 0.284 145 K C -1.664 174.986 176.600 0.083 0.000 0.990 145 K CA -0.908 55.431 56.287 0.087 0.000 0.880 145 K CB 1.879 34.422 32.500 0.071 0.000 1.488 145 K HN 0.364 nan 8.250 nan 0.000 0.425 146 M N 4.059 123.711 119.600 0.088 0.000 2.326 146 M HA 0.544 5.027 4.480 0.005 0.000 0.306 146 M C -1.427 174.952 176.300 0.132 0.000 1.054 146 M CA -0.553 54.816 55.300 0.116 0.000 0.922 146 M CB 1.429 34.107 32.600 0.130 0.000 1.632 146 M HN 0.538 nan 8.290 nan 0.000 0.436 147 I N 0.676 121.313 120.570 0.112 0.000 2.934 147 I HA 1.082 5.255 4.170 0.005 0.000 0.306 147 I C -0.372 175.699 176.117 -0.077 0.000 1.110 147 I CA -0.938 60.387 61.300 0.041 0.000 1.019 147 I CB 2.268 40.262 38.000 -0.009 0.000 1.227 147 I HN 0.701 nan 8.210 nan 0.000 0.434 148 G N 0.687 109.288 108.800 -0.332 0.000 2.680 148 G HA2 0.841 4.804 3.960 0.005 0.000 0.290 148 G HA3 0.841 4.804 3.960 0.005 0.000 0.290 148 G C -0.925 173.669 174.900 -0.509 0.000 1.355 148 G CA -0.453 44.148 45.100 -0.833 0.000 0.903 148 G HN 1.142 nan 8.290 nan 0.000 0.474 149 G N -1.081 107.430 108.800 -0.482 0.000 2.726 149 G HA2 0.437 4.400 3.960 0.005 0.000 0.198 149 G HA3 0.437 4.400 3.960 0.005 0.000 0.198 149 G C 0.770 175.545 174.900 -0.207 0.000 1.195 149 G CA 0.357 45.300 45.100 -0.262 0.000 0.951 149 G HN 0.913 nan 8.290 nan 0.000 0.532 150 I N 1.257 121.753 120.570 -0.122 0.000 2.087 150 I HA -0.049 4.124 4.170 0.005 0.000 0.240 150 I C 2.459 178.545 176.117 -0.053 0.000 1.054 150 I CA 3.208 64.462 61.300 -0.077 0.000 1.311 150 I CB -0.465 37.503 38.000 -0.053 0.000 1.024 150 I HN 0.526 nan 8.210 nan 0.000 0.402 151 G N -1.534 107.237 108.800 -0.047 0.000 2.777 151 G HA2 0.489 4.453 3.960 0.005 0.000 0.211 151 G HA3 0.489 4.453 3.960 0.005 0.000 0.211 151 G C 0.701 175.615 174.900 0.023 0.000 1.149 151 G CA 0.542 45.636 45.100 -0.010 0.000 0.785 151 G HN 0.921 nan 8.290 nan 0.000 0.536 152 G N -0.928 107.869 108.800 -0.005 0.000 2.534 152 G HA2 0.341 4.304 3.960 0.005 0.000 0.142 152 G HA3 0.341 4.304 3.960 0.005 0.000 0.142 152 G C -1.604 173.297 174.900 0.002 0.000 1.178 152 G CA -0.878 44.313 45.100 0.151 0.000 1.037 152 G HN 0.117 nan 8.290 nan 0.000 0.474 153 F N 0.807 120.758 119.950 0.001 0.000 2.588 153 F HA 0.844 5.370 4.527 -0.001 0.000 0.314 153 F C 0.519 176.320 175.800 0.002 0.000 1.069 153 F CA -0.895 57.106 58.000 0.002 0.000 0.931 153 F CB 2.100 41.102 39.000 0.004 0.000 1.260 153 F HN 0.645 nan 8.300 nan 0.000 0.465 154 I N -1.101 119.556 120.570 0.144 0.000 3.042 154 I HA 0.632 4.805 4.170 0.005 0.000 0.310 154 I C -1.312 174.855 176.117 0.083 0.000 1.117 154 I CA -1.181 60.171 61.300 0.086 0.000 1.003 154 I CB 2.460 40.480 38.000 0.033 0.000 1.228 154 I HN 0.447 nan 8.210 nan 0.000 0.443 155 K N 2.875 123.309 120.400 0.057 0.000 2.185 155 K HA 0.720 5.043 4.320 0.005 0.000 0.269 155 K C -0.983 175.628 176.600 0.018 0.000 0.987 155 K CA -0.623 55.694 56.287 0.050 0.000 0.865 155 K CB 1.691 34.220 32.500 0.048 0.000 1.090 155 K HN 0.649 nan 8.250 nan 0.000 0.450 156 V N 0.568 120.493 119.914 0.019 0.000 3.130 156 V HA 0.635 4.758 4.120 0.005 0.000 0.310 156 V C -0.947 175.126 176.094 -0.034 0.000 1.158 156 V CA -1.338 60.951 62.300 -0.018 0.000 1.029 156 V CB 1.823 33.648 31.823 0.003 0.000 1.057 156 V HN 0.718 nan 8.190 nan 0.000 0.436 157 R N 1.248 121.669 120.500 -0.131 0.000 2.474 157 R HA 0.576 4.919 4.340 0.005 0.000 0.295 157 R C -0.520 175.726 176.300 -0.091 0.000 0.980 157 R CA -0.400 55.575 56.100 -0.209 0.000 0.934 157 R CB 1.543 31.377 30.300 -0.777 0.000 1.101 157 R HN 0.883 nan 8.270 nan 0.000 0.469 158 Q N 2.884 122.669 119.800 -0.026 0.000 2.347 158 Q HA 0.251 4.594 4.340 0.005 0.000 0.262 158 Q C -1.506 174.436 176.000 -0.097 0.000 0.980 158 Q CA -0.559 55.242 55.803 -0.005 0.000 0.867 158 Q CB 0.834 29.599 28.738 0.045 0.000 1.242 158 Q HN 0.559 nan 8.270 nan 0.000 0.453 159 Y N 2.520 122.881 120.300 0.102 0.000 2.335 159 Y HA 0.325 4.878 4.550 0.005 0.000 0.338 159 Y C -0.550 175.388 175.900 0.064 0.000 0.977 159 Y CA -0.675 57.482 58.100 0.095 0.000 1.114 159 Y CB 1.597 40.095 38.460 0.062 0.000 1.182 159 Y HN 0.657 nan 8.280 nan 0.000 0.463 160 D N 1.435 121.951 120.400 0.193 0.000 2.384 160 D HA 0.291 4.934 4.640 0.005 0.000 0.250 160 D C -0.520 175.847 176.300 0.112 0.000 1.029 160 D CA -0.336 53.738 54.000 0.123 0.000 0.990 160 D CB 0.729 41.577 40.800 0.080 0.000 1.175 160 D HN 0.319 nan 8.370 nan 0.000 0.532 161 Q N -0.133 119.713 119.800 0.077 0.000 2.463 161 Q HA -0.177 4.166 4.340 0.005 0.000 0.299 161 Q C -0.857 175.179 176.000 0.060 0.000 1.353 161 Q CA 0.509 56.348 55.803 0.061 0.000 0.828 161 Q CB -1.045 27.727 28.738 0.056 0.000 1.157 161 Q HN 0.461 nan 8.270 nan 0.000 0.436 162 I N 0.795 121.400 120.570 0.059 0.000 2.392 162 I HA 0.340 4.513 4.170 0.005 0.000 0.295 162 I C -0.150 175.980 176.117 0.022 0.000 0.985 162 I CA -0.993 60.329 61.300 0.037 0.000 1.221 162 I CB 1.394 39.412 38.000 0.030 0.000 1.366 162 I HN 0.292 nan 8.210 nan 0.000 0.467 163 L N 8.897 130.127 121.223 0.010 0.000 2.349 163 L HA 0.504 4.847 4.340 0.005 0.000 0.275 163 L C -0.934 175.939 176.870 0.004 0.000 1.115 163 L CA 0.289 55.135 54.840 0.010 0.000 0.820 163 L CB 0.540 42.603 42.059 0.007 0.000 1.135 163 L HN 0.412 nan 8.230 nan 0.000 0.445 164 I N 4.172 124.749 120.570 0.012 0.000 2.656 164 I HA 0.321 4.494 4.170 0.005 0.000 0.292 164 I C -0.830 175.300 176.117 0.021 0.000 1.144 164 I CA -0.644 60.661 61.300 0.010 0.000 1.038 164 I CB 2.222 40.227 38.000 0.009 0.000 1.244 164 I HN 0.606 nan 8.210 nan 0.000 0.420 165 E N 6.360 126.572 120.200 0.019 0.000 2.092 165 E HA 0.523 4.876 4.350 0.005 0.000 0.271 165 E C -0.970 175.651 176.600 0.035 0.000 0.919 165 E CA -0.348 56.072 56.400 0.033 0.000 0.760 165 E CB 2.006 31.721 29.700 0.024 0.000 1.106 165 E HN 0.381 nan 8.360 nan 0.000 0.408 166 I N 2.671 123.272 120.570 0.052 0.000 2.355 166 I HA 0.138 4.311 4.170 0.005 0.000 0.288 166 I C -0.016 176.137 176.117 0.059 0.000 0.999 166 I CA -0.816 60.504 61.300 0.033 0.000 1.163 166 I CB 1.321 39.323 38.000 0.003 0.000 1.316 166 I HN 0.732 nan 8.210 nan 0.000 0.454 167 C N 5.653 124.983 119.300 0.049 0.000 4.114 167 C HA -0.183 4.280 4.460 0.005 0.000 0.300 167 C C 1.682 176.761 174.990 0.149 0.000 1.423 167 C CA 0.787 59.849 59.018 0.073 0.000 2.034 167 C CB -2.547 25.222 27.740 0.047 0.000 1.299 167 C HN 1.301 nan 8.230 nan 0.000 0.727 168 G N -1.180 107.684 108.800 0.106 0.000 2.640 168 G HA2 -0.279 3.684 3.960 0.005 0.000 0.226 168 G HA3 -0.279 3.684 3.960 0.005 0.000 0.226 168 G C -0.118 174.838 174.900 0.094 0.000 1.222 168 G CA 0.507 45.658 45.100 0.084 0.000 0.729 168 G HN 0.843 nan 8.290 nan 0.000 0.516 169 H N 2.840 121.912 119.070 0.002 0.000 3.187 169 H HA 0.423 4.982 4.556 0.006 0.000 0.286 169 H C 0.841 176.170 175.328 0.002 0.000 0.944 169 H CA 0.945 56.995 56.048 0.002 0.000 1.429 169 H CB 0.370 30.134 29.762 0.003 0.000 1.483 169 H HN 0.465 nan 8.280 nan 0.000 0.555 170 K N 3.062 123.510 120.400 0.080 0.000 2.205 170 K HA 0.428 4.751 4.320 0.005 0.000 0.279 170 K C -0.351 176.285 176.600 0.061 0.000 1.027 170 K CA -0.709 55.609 56.287 0.053 0.000 0.932 170 K CB 1.319 33.832 32.500 0.022 0.000 1.032 170 K HN 0.411 nan 8.250 nan 0.000 0.466 171 V N 0.039 119.983 119.914 0.050 0.000 3.078 171 V HA 0.649 4.772 4.120 0.005 0.000 0.311 171 V C -0.822 175.291 176.094 0.032 0.000 1.138 171 V CA -1.060 61.266 62.300 0.044 0.000 1.007 171 V CB 1.743 33.592 31.823 0.043 0.000 1.045 171 V HN 0.666 nan 8.190 nan 0.000 0.432 172 I N 1.886 122.474 120.570 0.030 0.000 2.498 172 I HA 0.909 5.082 4.170 0.005 0.000 0.290 172 I C 0.460 176.596 176.117 0.031 0.000 1.032 172 I CA -0.013 61.304 61.300 0.029 0.000 1.073 172 I CB 1.895 39.911 38.000 0.027 0.000 1.251 172 I HN 1.207 nan 8.210 nan 0.000 0.426 173 G N 3.171 111.993 108.800 0.036 0.000 2.428 173 G HA2 0.332 4.295 3.960 0.005 0.000 0.304 173 G HA3 0.332 4.295 3.960 0.005 0.000 0.304 173 G C -1.345 173.587 174.900 0.053 0.000 1.303 173 G CA -0.477 44.647 45.100 0.039 0.000 0.825 173 G HN 0.340 nan 8.290 nan 0.000 0.484 174 T N -0.025 114.562 114.554 0.055 0.000 2.897 174 T HA 0.575 4.928 4.350 0.005 0.000 0.294 174 T C -0.339 174.404 174.700 0.072 0.000 1.004 174 T CA -0.076 62.068 62.100 0.073 0.000 1.106 174 T CB 1.486 70.392 68.868 0.063 0.000 0.949 174 T HN 0.578 nan 8.240 nan 0.000 0.520 175 V N 3.852 123.829 119.914 0.104 0.000 2.760 175 V HA 0.461 4.584 4.120 0.005 0.000 0.309 175 V C -0.571 175.602 176.094 0.131 0.000 1.077 175 V CA -0.907 61.447 62.300 0.091 0.000 0.910 175 V CB 1.973 33.838 31.823 0.071 0.000 1.008 175 V HN 0.697 nan 8.190 nan 0.000 0.424 176 L N 4.547 125.823 121.223 0.087 0.000 2.317 176 L HA 0.741 5.084 4.340 0.005 0.000 0.281 176 L C -0.771 176.141 176.870 0.069 0.000 1.024 176 L CA -0.836 54.052 54.840 0.081 0.000 0.810 176 L CB 1.894 43.978 42.059 0.043 0.000 1.240 176 L HN 0.339 nan 8.230 nan 0.000 0.427 177 V N 1.599 121.557 119.914 0.074 0.000 2.604 177 V HA 0.964 5.087 4.120 0.005 0.000 0.305 177 V C 0.331 176.412 176.094 -0.020 0.000 1.043 177 V CA -0.279 62.041 62.300 0.034 0.000 0.888 177 V CB 1.413 33.281 31.823 0.074 0.000 0.995 177 V HN 1.022 nan 8.190 nan 0.000 0.429 178 G N 4.037 112.821 108.800 -0.027 0.000 2.348 178 G HA2 0.398 4.361 3.960 0.005 0.000 0.296 178 G HA3 0.398 4.361 3.960 0.005 0.000 0.296 178 G C -2.783 172.100 174.900 -0.027 0.000 1.258 178 G CA -0.159 44.919 45.100 -0.037 0.000 0.868 178 G HN 0.394 nan 8.290 nan 0.000 0.488 179 P HA 0.080 nan 4.420 nan 0.000 0.251 179 P C 0.801 178.093 177.300 -0.013 0.000 1.251 179 P CA 0.636 63.726 63.100 -0.015 0.000 0.763 179 P CB -0.353 31.342 31.700 -0.009 0.000 1.067 180 T N 2.435 116.980 114.554 -0.016 0.000 2.946 180 T HA 0.064 4.417 4.350 0.005 0.000 0.311 180 T C -0.882 173.808 174.700 -0.016 0.000 1.063 180 T CA -1.117 60.973 62.100 -0.017 0.000 1.139 180 T CB 0.416 69.272 68.868 -0.019 0.000 0.994 180 T HN 0.059 nan 8.240 nan 0.000 0.547 181 P HA 0.028 nan 4.420 nan 0.000 0.216 181 P C 0.592 177.884 177.300 -0.014 0.000 1.153 181 P CA 0.995 64.086 63.100 -0.014 0.000 0.848 181 P CB -0.088 31.604 31.700 -0.014 0.000 0.787 182 T N -2.687 111.857 114.554 -0.016 0.000 2.916 182 T HA 0.382 4.735 4.350 0.005 0.000 0.292 182 T C -0.144 174.546 174.700 -0.016 0.000 1.055 182 T CA -1.014 61.077 62.100 -0.015 0.000 1.009 182 T CB 1.191 70.050 68.868 -0.014 0.000 1.118 182 T HN -0.204 nan 8.240 nan 0.000 0.497 183 N N 1.356 120.047 118.700 -0.015 0.000 2.497 183 N HA 0.414 5.157 4.740 0.005 0.000 0.271 183 N C -0.190 175.311 175.510 -0.015 0.000 1.142 183 N CA -0.284 52.757 53.050 -0.015 0.000 0.965 183 N CB 1.415 39.894 38.487 -0.014 0.000 1.077 183 N HN 0.781 nan 8.380 nan 0.000 0.462 184 V N 0.083 119.988 119.914 -0.015 0.000 2.588 184 V HA 0.523 4.646 4.120 0.005 0.000 0.304 184 V C -0.273 175.813 176.094 -0.013 0.000 1.042 184 V CA -0.992 61.299 62.300 -0.016 0.000 0.877 184 V CB 1.829 33.641 31.823 -0.020 0.000 0.996 184 V HN 0.297 nan 8.190 nan 0.000 0.425 185 I N 5.003 125.564 120.570 -0.014 0.000 2.301 185 I HA 0.577 4.750 4.170 0.005 0.000 0.292 185 I C 1.075 177.184 176.117 -0.014 0.000 1.046 185 I CA 0.418 61.710 61.300 -0.013 0.000 1.282 185 I CB 0.635 38.626 38.000 -0.016 0.000 1.409 185 I HN 0.943 nan 8.210 nan 0.000 0.484 186 G N 5.740 114.534 108.800 -0.010 0.000 2.537 186 G HA2 0.350 4.313 3.960 0.005 0.000 0.297 186 G HA3 0.350 4.313 3.960 0.005 0.000 0.297 186 G C 0.863 175.758 174.900 -0.009 0.000 1.310 186 G CA -0.521 44.573 45.100 -0.010 0.000 1.027 186 G HN 0.572 nan 8.290 nan 0.000 0.505 187 R N 0.104 120.600 120.500 -0.007 0.000 2.152 187 R HA -0.118 4.225 4.340 0.005 0.000 0.232 187 R C 2.385 178.684 176.300 -0.001 0.000 1.117 187 R CA 1.334 57.431 56.100 -0.005 0.000 0.981 187 R CB -0.114 30.183 30.300 -0.004 0.000 0.870 187 R HN 0.704 nan 8.270 nan 0.000 0.451 188 N N 1.017 119.719 118.700 0.003 0.000 2.223 188 N HA -0.184 4.560 4.740 0.005 0.000 0.185 188 N C 1.546 177.061 175.510 0.008 0.000 1.016 188 N CA 1.343 54.398 53.050 0.008 0.000 0.863 188 N CB -0.186 38.309 38.487 0.013 0.000 0.983 188 N HN 0.290 nan 8.380 nan 0.000 0.429 189 L N -0.041 121.185 121.223 0.004 0.000 2.357 189 L HA 0.199 4.542 4.340 0.005 0.000 0.211 189 L C 2.482 179.347 176.870 -0.009 0.000 1.075 189 L CA 0.039 54.880 54.840 0.002 0.000 0.830 189 L CB -0.177 41.883 42.059 0.002 0.000 0.996 189 L HN -0.002 nan 8.230 nan 0.000 0.467 190 L N 0.252 121.466 121.223 -0.015 0.000 2.079 190 L HA -0.206 4.137 4.340 0.005 0.000 0.210 190 L C 2.842 179.698 176.870 -0.024 0.000 1.081 190 L CA 2.057 56.881 54.840 -0.027 0.000 0.752 190 L CB -1.000 41.045 42.059 -0.023 0.000 0.896 190 L HN 0.469 nan 8.230 nan 0.000 0.433 191 T N -3.840 110.708 114.554 -0.010 0.000 2.821 191 T HA -0.189 4.164 4.350 0.005 0.000 0.267 191 T C 1.852 176.552 174.700 0.001 0.000 1.046 191 T CA 0.654 62.752 62.100 -0.004 0.000 1.139 191 T CB -0.230 68.639 68.868 0.002 0.000 0.871 191 T HN 0.224 nan 8.240 nan 0.000 0.454 192 Q N 1.555 121.358 119.800 0.005 0.000 2.152 192 Q HA -0.042 4.301 4.340 0.005 0.000 0.206 192 Q C 2.371 178.388 176.000 0.029 0.000 0.985 192 Q CA 1.570 57.385 55.803 0.019 0.000 0.863 192 Q CB -0.516 28.236 28.738 0.023 0.000 0.904 192 Q HN 0.914 nan 8.270 nan 0.000 0.422 193 I N -3.992 116.573 120.570 -0.008 0.000 3.855 193 I HA 0.386 4.559 4.170 0.005 0.000 0.327 193 I C 0.752 176.831 176.117 -0.063 0.000 1.359 193 I CA 0.464 61.736 61.300 -0.047 0.000 1.142 193 I CB -0.148 37.696 38.000 -0.261 0.000 1.041 193 I HN 0.136 nan 8.210 nan 0.000 0.403 194 G N 1.474 110.264 108.800 -0.017 0.000 2.198 194 G HA2 -0.325 3.638 3.960 0.005 0.000 0.260 194 G HA3 -0.325 3.638 3.960 0.005 0.000 0.260 194 G C 0.275 175.157 174.900 -0.030 0.000 1.025 194 G CA 0.150 45.244 45.100 -0.009 0.000 0.769 194 G HN 0.631 nan 8.290 nan 0.000 0.507 195 C N 2.017 121.289 119.300 -0.047 0.000 2.629 195 C HA 0.733 5.196 4.460 0.005 0.000 0.410 195 C C 1.250 176.227 174.990 -0.022 0.000 1.339 195 C CA 0.722 59.714 59.018 -0.044 0.000 1.810 195 C CB -0.621 27.087 27.740 -0.053 0.000 2.549 195 C HN 1.086 nan 8.230 nan 0.000 0.589 196 T N 5.004 119.549 114.554 -0.015 0.000 2.916 196 T HA 0.631 4.984 4.350 0.005 0.000 0.292 196 T C -0.725 173.979 174.700 0.007 0.000 1.055 196 T CA -0.805 61.292 62.100 -0.006 0.000 1.009 196 T CB 1.024 69.885 68.868 -0.012 0.000 1.118 196 T HN 0.626 nan 8.240 nan 0.000 0.497 197 L N 2.030 123.267 121.223 0.023 0.000 2.343 197 L HA 0.599 4.942 4.340 0.005 0.000 0.275 197 L C 0.311 177.214 176.870 0.056 0.000 1.056 197 L CA -0.873 54.007 54.840 0.067 0.000 0.804 197 L CB 1.101 43.230 42.059 0.115 0.000 1.203 197 L HN 0.739 nan 8.230 nan 0.000 0.440 198 N N 2.555 121.318 118.700 0.106 0.000 2.308 198 N HA 0.672 5.415 4.740 0.005 0.000 0.283 198 N C -1.402 174.216 175.510 0.179 0.000 1.105 198 N CA -0.384 52.680 53.050 0.024 0.000 0.840 198 N CB 2.945 41.432 38.487 0.000 0.000 1.633 198 N HN 0.456 nan 8.380 nan 0.000 0.476 199 F N 0.000 119.945 119.950 -0.008 0.000 2.286 199 F HA 0.000 4.531 4.527 0.006 0.000 0.279 199 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 199 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574