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 1o6a_1_A DATA FIRST_RESID 68 DATA SEQUENCE SDKLELLLDI PLKVTVELGR TRXTLKRVLE XIHGSIIELD KLTGEPVDIL DATA SEQUENCE VNGKLIARGE VVVIDENFGV RITEIVSPKE RLELLNE 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.600 174.600 0.001 0.000 1.055 68 S CA 0.000 58.200 58.200 0.001 0.000 1.107 68 S CB 0.000 63.200 63.200 0.000 0.000 0.593 69 D N 1.845 122.245 120.400 0.001 0.000 2.144 69 D HA 0.055 4.695 4.640 -0.000 0.000 0.200 69 D C 1.703 178.003 176.300 0.001 0.000 0.978 69 D CA 1.443 55.443 54.000 0.001 0.000 0.833 69 D CB -0.199 40.601 40.800 0.000 0.000 0.961 69 D HN 0.586 nan 8.370 nan 0.000 0.470 70 K N 0.207 120.607 120.400 0.001 0.000 2.032 70 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 70 K C 2.096 178.696 176.600 0.001 0.000 1.048 70 K CA 0.765 57.052 56.287 0.001 0.000 0.927 70 K CB -0.247 32.253 32.500 0.000 0.000 0.712 70 K HN -0.002 nan 8.250 nan 0.000 0.441 71 L N 1.769 122.993 121.223 0.001 0.000 2.042 71 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 71 L C 2.092 178.963 176.870 0.001 0.000 1.076 71 L CA 2.031 56.871 54.840 0.001 0.000 0.749 71 L CB -0.663 41.397 42.059 0.001 0.000 0.893 71 L HN 0.246 nan 8.230 nan 0.000 0.432 72 E N -0.233 119.968 120.200 0.001 0.000 2.130 72 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 72 E C 2.038 178.639 176.600 0.001 0.000 0.998 72 E CA 1.747 58.147 56.400 0.001 0.000 0.806 72 E CB -0.482 29.219 29.700 0.001 0.000 0.738 72 E HN 0.627 nan 8.360 nan 0.000 0.459 73 L N -0.229 120.994 121.223 0.001 0.000 2.376 73 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 73 L C 1.833 178.703 176.870 0.001 0.000 1.133 73 L CA 0.485 55.326 54.840 0.001 0.000 0.816 73 L CB -0.193 41.866 42.059 0.001 0.000 0.933 73 L HN 0.193 nan 8.230 nan 0.000 0.449 74 L N -1.111 120.112 121.223 0.001 0.000 2.616 74 L HA 0.043 4.382 4.340 -0.000 0.000 0.229 74 L C 2.063 178.934 176.870 0.001 0.000 1.110 74 L CA -0.084 54.757 54.840 0.001 0.000 0.884 74 L CB 0.030 42.090 42.059 0.001 0.000 1.115 74 L HN 0.220 nan 8.230 nan 0.000 0.481 75 L N -0.141 121.083 121.223 0.001 0.000 2.201 75 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 75 L C 1.458 178.329 176.870 0.002 0.000 1.105 75 L CA 0.957 55.798 54.840 0.002 0.000 0.775 75 L CB -0.216 41.844 42.059 0.002 0.000 0.913 75 L HN 0.242 nan 8.230 nan 0.000 0.440 76 D N -0.332 120.069 120.400 0.002 0.000 2.349 76 D HA 0.197 4.837 4.640 -0.000 0.000 0.214 76 D C 0.666 176.967 176.300 0.002 0.000 1.063 76 D CA 0.033 54.035 54.000 0.002 0.000 0.847 76 D CB 0.263 41.064 40.800 0.002 0.000 0.933 76 D HN 0.141 nan 8.370 nan 0.000 0.513 77 I N 2.531 123.103 120.570 0.002 0.000 2.587 77 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 77 I C -1.846 174.273 176.117 0.002 0.000 1.134 77 I CA -1.345 59.956 61.300 0.002 0.000 1.410 77 I CB 0.460 38.461 38.000 0.002 0.000 1.392 77 I HN -0.223 nan 8.210 nan 0.000 0.545 78 P HA 0.282 nan 4.420 nan 0.000 0.271 78 P C -0.912 176.390 177.300 0.003 0.000 1.216 78 P CA -0.046 63.056 63.100 0.003 0.000 0.771 78 P CB 0.565 32.267 31.700 0.003 0.000 0.864 79 L N 2.309 123.534 121.223 0.004 0.000 2.354 79 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 79 L C 0.282 177.155 176.870 0.004 0.000 1.005 79 L CA -1.237 53.605 54.840 0.003 0.000 0.819 79 L CB 2.109 44.169 42.059 0.003 0.000 1.311 79 L HN 0.167 nan 8.230 nan 0.000 0.423 80 K N 1.730 122.133 120.400 0.004 0.000 2.276 80 K HA 0.464 4.784 4.320 -0.000 0.000 0.285 80 K C -1.142 175.460 176.600 0.004 0.000 1.062 80 K CA -0.229 56.061 56.287 0.004 0.000 0.918 80 K CB 1.045 33.547 32.500 0.004 0.000 1.055 80 K HN 0.305 nan 8.250 nan 0.000 0.477 81 V N 4.109 124.027 119.914 0.006 0.000 2.459 81 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 81 V C -0.306 175.791 176.094 0.006 0.000 1.029 81 V CA -0.705 61.598 62.300 0.006 0.000 0.874 81 V CB 1.842 33.669 31.823 0.008 0.000 0.985 81 V HN 0.859 nan 8.190 nan 0.000 0.438 82 T N 3.732 118.288 114.554 0.003 0.000 2.876 82 T HA 0.637 4.987 4.350 -0.000 0.000 0.289 82 T C -0.767 173.931 174.700 -0.004 0.000 1.014 82 T CA -0.413 61.688 62.100 0.001 0.000 0.986 82 T CB 1.972 70.839 68.868 -0.002 0.000 1.021 82 T HN 0.346 nan 8.240 nan 0.000 0.458 83 V N 3.126 123.035 119.914 -0.008 0.000 2.448 83 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 83 V C -0.246 175.831 176.094 -0.029 0.000 1.025 83 V CA -0.777 61.513 62.300 -0.017 0.000 0.859 83 V CB 1.699 33.512 31.823 -0.017 0.000 0.988 83 V HN 0.838 nan 8.190 nan 0.000 0.431 84 E N 3.734 123.917 120.200 -0.030 0.000 2.183 84 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 84 E C 0.127 176.701 176.600 -0.043 0.000 0.919 84 E CA -0.608 55.772 56.400 -0.033 0.000 0.781 84 E CB 2.556 32.242 29.700 -0.024 0.000 1.140 84 E HN 0.528 nan 8.360 nan 0.000 0.402 85 L N 1.481 122.674 121.223 -0.051 0.000 2.375 85 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 85 L C 0.985 177.831 176.870 -0.040 0.000 1.108 85 L CA 0.409 55.216 54.840 -0.056 0.000 0.830 85 L CB 0.165 42.181 42.059 -0.072 0.000 0.959 85 L HN 0.687 nan 8.230 nan 0.000 0.457 86 G N -0.496 108.284 108.800 -0.033 0.000 2.321 86 G HA2 0.307 4.267 3.960 -0.000 0.000 0.298 86 G HA3 0.307 4.267 3.960 -0.000 0.000 0.298 86 G C -1.573 173.314 174.900 -0.022 0.000 1.385 86 G CA -0.935 44.150 45.100 -0.026 0.000 0.856 86 G HN -0.086 nan 8.290 nan 0.000 0.584 87 R N -1.058 119.432 120.500 -0.018 0.000 2.837 87 R HA 0.881 5.221 4.340 -0.000 0.000 0.271 87 R C -0.654 175.638 176.300 -0.014 0.000 0.993 87 R CA -0.673 55.417 56.100 -0.016 0.000 0.931 87 R CB 2.369 32.661 30.300 -0.013 0.000 1.206 87 R HN 0.753 nan 8.270 nan 0.000 0.474 88 T N -0.395 114.152 114.554 -0.013 0.000 2.645 88 T HA 0.548 4.898 4.350 -0.000 0.000 0.300 88 T C -1.314 173.380 174.700 -0.011 0.000 1.210 88 T CA -0.650 61.443 62.100 -0.012 0.000 1.034 88 T CB 1.556 70.417 68.868 -0.012 0.000 1.537 88 T HN 0.538 nan 8.240 nan 0.000 0.492 92 L N 1.646 122.865 121.223 -0.007 0.000 2.042 92 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 92 L C 2.603 179.469 176.870 -0.007 0.000 1.076 92 L CA 2.483 57.319 54.840 -0.007 0.000 0.749 92 L CB -0.840 41.215 42.059 -0.006 0.000 0.893 92 L HN 0.911 nan 8.230 nan 0.000 0.432 93 K N -0.616 119.781 120.400 -0.006 0.000 2.044 93 K HA -0.299 4.021 4.320 -0.000 0.000 0.210 93 K C 2.376 178.972 176.600 -0.007 0.000 1.049 93 K CA 1.864 58.148 56.287 -0.006 0.000 0.927 93 K CB -0.224 32.274 32.500 -0.004 0.000 0.713 93 K HN 0.236 nan 8.250 nan 0.000 0.443 94 R N 0.719 121.214 120.500 -0.008 0.000 2.092 94 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 94 R C 1.918 178.210 176.300 -0.013 0.000 1.119 94 R CA 1.563 57.657 56.100 -0.009 0.000 0.970 94 R CB -0.705 29.589 30.300 -0.009 0.000 0.864 94 R HN 0.130 nan 8.270 nan 0.000 0.440 95 V N 0.932 120.838 119.914 -0.013 0.000 2.343 95 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 95 V C 2.265 178.348 176.094 -0.018 0.000 1.051 95 V CA 1.918 64.208 62.300 -0.017 0.000 1.036 95 V CB -0.443 31.371 31.823 -0.015 0.000 0.654 95 V HN 0.308 nan 8.190 nan 0.000 0.451 96 L N -0.872 120.343 121.223 -0.013 0.000 2.217 96 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 96 L C 1.341 178.204 176.870 -0.011 0.000 1.107 96 L CA 0.866 55.699 54.840 -0.012 0.000 0.783 96 L CB -0.331 41.724 42.059 -0.007 0.000 0.919 96 L HN 0.412 nan 8.230 nan 0.000 0.442 100 H N 1.827 120.898 119.070 0.002 0.000 3.094 100 H HA 0.406 4.962 4.556 -0.000 0.000 0.320 100 H C 1.219 176.549 175.328 0.003 0.000 1.000 100 H CA 2.239 58.289 56.048 0.003 0.000 1.413 100 H CB 0.565 30.329 29.762 0.004 0.000 1.405 100 H HN 1.087 nan 8.280 nan 0.000 0.586 101 G N 2.124 110.981 108.800 0.095 0.000 2.225 101 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 101 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 101 G C 0.533 175.447 174.900 0.023 0.000 0.988 101 G CA 0.156 45.289 45.100 0.054 0.000 0.625 101 G HN 0.664 nan 8.290 nan 0.000 0.527 102 S N 0.150 115.853 115.700 0.006 0.000 2.568 102 S HA 0.502 4.972 4.470 -0.000 0.000 0.282 102 S C 0.472 175.068 174.600 -0.006 0.000 1.338 102 S CA 0.262 58.459 58.200 -0.004 0.000 1.045 102 S CB 0.775 63.964 63.200 -0.019 0.000 0.873 102 S HN 0.398 nan 8.310 nan 0.000 0.516 103 I N 3.177 123.744 120.570 -0.005 0.000 2.378 103 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 103 I C -0.664 175.448 176.117 -0.009 0.000 0.992 103 I CA -0.330 60.967 61.300 -0.005 0.000 1.154 103 I CB 1.253 39.252 38.000 -0.002 0.000 1.315 103 I HN 0.450 nan 8.210 nan 0.000 0.448 104 I N 6.087 126.650 120.570 -0.012 0.000 2.355 104 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 104 I C 0.022 176.131 176.117 -0.013 0.000 0.999 104 I CA -0.469 60.823 61.300 -0.013 0.000 1.163 104 I CB 1.513 39.503 38.000 -0.017 0.000 1.316 104 I HN 0.577 nan 8.210 nan 0.000 0.454 105 E N 6.942 127.135 120.200 -0.011 0.000 2.283 105 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 105 E C -1.236 175.357 176.600 -0.013 0.000 1.027 105 E CA -0.504 55.889 56.400 -0.011 0.000 0.843 105 E CB 1.184 30.878 29.700 -0.009 0.000 1.062 105 E HN 0.493 nan 8.360 nan 0.000 0.401 106 L N 2.505 123.719 121.223 -0.014 0.000 2.304 106 L HA 0.282 4.621 4.340 -0.000 0.000 0.268 106 L C 0.756 177.617 176.870 -0.014 0.000 1.010 106 L CA -0.875 53.956 54.840 -0.016 0.000 0.813 106 L CB 1.216 43.264 42.059 -0.020 0.000 1.315 106 L HN 0.663 nan 8.230 nan 0.000 0.445 107 D N -0.680 119.711 120.400 -0.014 0.000 2.363 107 D HA -0.072 4.568 4.640 -0.000 0.000 0.226 107 D C 0.319 176.612 176.300 -0.013 0.000 1.020 107 D CA 0.310 54.303 54.000 -0.012 0.000 0.892 107 D CB 0.041 40.834 40.800 -0.011 0.000 0.900 107 D HN 0.270 nan 8.370 nan 0.000 0.531 108 K N 0.578 120.968 120.400 -0.015 0.000 2.156 108 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 108 K C -0.484 176.107 176.600 -0.015 0.000 0.995 108 K CA -0.676 55.601 56.287 -0.016 0.000 0.890 108 K CB 0.958 33.446 32.500 -0.021 0.000 1.073 108 K HN 0.006 nan 8.250 nan 0.000 0.454 109 L N 2.724 123.939 121.223 -0.013 0.000 2.360 109 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 109 L C 0.516 177.379 176.870 -0.012 0.000 1.057 109 L CA -0.967 53.866 54.840 -0.011 0.000 0.803 109 L CB 1.522 43.575 42.059 -0.009 0.000 1.207 109 L HN 0.765 nan 8.230 nan 0.000 0.445 110 T N -1.348 113.199 114.554 -0.011 0.000 2.916 110 T HA 0.387 4.737 4.350 -0.000 0.000 0.303 110 T C 1.063 175.758 174.700 -0.009 0.000 1.025 110 T CA 0.148 62.242 62.100 -0.010 0.000 1.142 110 T CB 1.192 70.055 68.868 -0.008 0.000 0.947 110 T HN 1.010 nan 8.240 nan 0.000 0.544 111 G N 1.965 110.760 108.800 -0.009 0.000 2.213 111 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.236 111 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.236 111 G C -0.175 174.720 174.900 -0.008 0.000 0.991 111 G CA -0.026 45.070 45.100 -0.007 0.000 0.629 111 G HN 0.869 nan 8.290 nan 0.000 0.517 112 E N 1.665 121.858 120.200 -0.011 0.000 2.248 112 E HA 0.503 4.853 4.350 -0.000 0.000 0.272 112 E C -2.092 174.499 176.600 -0.014 0.000 1.008 112 E CA -1.647 54.746 56.400 -0.012 0.000 0.856 112 E CB 1.775 31.467 29.700 -0.012 0.000 1.120 112 E HN 0.250 nan 8.360 nan 0.000 0.397 113 P HA 0.067 nan 4.420 nan 0.000 0.278 113 P C -0.316 176.972 177.300 -0.020 0.000 1.266 113 P CA -0.465 62.626 63.100 -0.015 0.000 0.807 113 P CB 0.684 32.378 31.700 -0.011 0.000 1.094 114 V N -1.927 117.972 119.914 -0.025 0.000 2.953 114 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 114 V C -0.018 176.062 176.094 -0.022 0.000 1.073 114 V CA -0.490 61.792 62.300 -0.031 0.000 1.064 114 V CB 0.331 32.127 31.823 -0.044 0.000 1.047 114 V HN 0.372 nan 8.190 nan 0.000 0.478 115 D N 2.459 122.846 120.400 -0.022 0.000 2.210 115 D HA 0.570 5.210 4.640 -0.000 0.000 0.249 115 D C -0.469 175.823 176.300 -0.014 0.000 1.062 115 D CA 0.094 54.084 54.000 -0.016 0.000 0.891 115 D CB 2.262 43.053 40.800 -0.015 0.000 1.186 115 D HN 0.560 nan 8.370 nan 0.000 0.432 116 I N 2.271 122.836 120.570 -0.009 0.000 2.411 116 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 116 I C -0.815 175.299 176.117 -0.004 0.000 1.012 116 I CA -0.638 60.658 61.300 -0.006 0.000 1.119 116 I CB 1.191 39.189 38.000 -0.003 0.000 1.261 116 I HN -0.009 nan 8.210 nan 0.000 0.448 117 L N 7.140 128.361 121.223 -0.004 0.000 2.334 117 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 117 L C -0.411 176.458 176.870 -0.001 0.000 1.014 117 L CA -0.722 54.116 54.840 -0.003 0.000 0.815 117 L CB 1.986 44.043 42.059 -0.004 0.000 1.268 117 L HN 0.211 nan 8.230 nan 0.000 0.428 118 V N 2.442 122.355 119.914 -0.001 0.000 2.444 118 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 118 V C -0.258 175.836 176.094 0.000 0.000 1.022 118 V CA -0.907 61.394 62.300 0.001 0.000 0.850 118 V CB 1.459 33.282 31.823 0.001 0.000 0.992 118 V HN 0.818 nan 8.190 nan 0.000 0.426 119 N N 4.059 122.760 118.700 0.001 0.000 2.707 119 N HA -0.230 4.510 4.740 -0.000 0.000 0.253 119 N C 1.241 176.750 175.510 -0.001 0.000 0.998 119 N CA 1.685 54.735 53.050 0.000 0.000 0.751 119 N CB -0.989 37.498 38.487 0.001 0.000 0.920 119 N HN 1.527 nan 8.380 nan 0.000 0.539 120 G N -2.125 106.674 108.800 -0.001 0.000 2.179 120 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 120 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 120 G C -0.098 174.800 174.900 -0.003 0.000 0.977 120 G CA 0.649 45.748 45.100 -0.002 0.000 0.641 120 G HN 0.386 nan 8.290 nan 0.000 0.533 121 K N 0.066 120.465 120.400 -0.002 0.000 2.206 121 K HA 0.550 4.870 4.320 -0.000 0.000 0.264 121 K C -0.164 176.435 176.600 -0.003 0.000 0.967 121 K CA -1.096 55.190 56.287 -0.002 0.000 0.844 121 K CB 2.238 34.737 32.500 -0.002 0.000 1.099 121 K HN 0.235 nan 8.250 nan 0.000 0.441 122 L N 5.132 126.353 121.223 -0.003 0.000 2.456 122 L HA 0.126 4.466 4.340 -0.000 0.000 0.277 122 L C 0.756 177.624 176.870 -0.003 0.000 1.124 122 L CA 0.503 55.340 54.840 -0.004 0.000 0.880 122 L CB -0.165 41.892 42.059 -0.005 0.000 1.192 122 L HN 0.720 nan 8.230 nan 0.000 0.463 123 I N 2.404 122.972 120.570 -0.002 0.000 4.288 123 I HA 0.735 4.905 4.170 -0.000 0.000 0.331 123 I C 0.462 176.578 176.117 -0.002 0.000 1.322 123 I CA 0.238 61.537 61.300 -0.002 0.000 1.149 123 I CB 0.260 38.260 38.000 -0.001 0.000 1.112 123 I HN 0.574 nan 8.210 nan 0.000 0.403 124 A N 0.814 123.633 122.820 -0.002 0.000 2.610 124 A HA 0.856 5.176 4.320 -0.000 0.000 0.291 124 A C -1.063 176.519 177.584 -0.004 0.000 1.086 124 A CA -0.808 51.228 52.037 -0.002 0.000 0.677 124 A CB 1.420 20.420 19.000 -0.001 0.000 1.278 124 A HN 0.178 nan 8.150 nan 0.000 0.414 125 R N -0.653 119.845 120.500 -0.004 0.000 2.836 125 R HA 0.790 5.129 4.340 -0.000 0.000 0.269 125 R C -0.132 176.165 176.300 -0.005 0.000 1.010 125 R CA -0.393 55.704 56.100 -0.006 0.000 0.930 125 R CB 2.544 32.840 30.300 -0.007 0.000 1.218 125 R HN 1.378 nan 8.270 nan 0.000 0.473 126 G N 0.068 108.863 108.800 -0.007 0.000 2.619 126 G HA2 0.331 4.291 3.960 -0.000 0.000 0.305 126 G HA3 0.331 4.291 3.960 -0.000 0.000 0.305 126 G C -1.756 173.139 174.900 -0.008 0.000 1.330 126 G CA -0.740 44.357 45.100 -0.005 0.000 0.789 126 G HN 0.587 nan 8.290 nan 0.000 0.487 127 E N -0.682 119.516 120.200 -0.002 0.000 2.212 127 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 127 E C -0.894 175.709 176.600 0.004 0.000 0.902 127 E CA -0.892 55.506 56.400 -0.003 0.000 0.779 127 E CB 2.517 32.218 29.700 0.002 0.000 1.172 127 E HN 0.254 nan 8.360 nan 0.000 0.409 128 V N 2.520 122.431 119.914 -0.004 0.000 2.572 128 V HA 0.235 4.355 4.120 -0.000 0.000 0.291 128 V C 0.438 176.568 176.094 0.060 0.000 1.039 128 V CA -0.282 62.025 62.300 0.011 0.000 1.055 128 V CB 0.559 32.351 31.823 -0.052 0.000 0.969 128 V HN 0.600 nan 8.190 nan 0.000 0.482 129 V N 3.023 122.998 119.914 0.101 0.000 3.040 129 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 129 V C -0.493 175.694 176.094 0.155 0.000 1.115 129 V CA -0.916 61.447 62.300 0.105 0.000 0.998 129 V CB 2.046 33.907 31.823 0.063 0.000 1.042 129 V HN 0.413 nan 8.190 nan 0.000 0.433 130 V N 4.137 124.112 119.914 0.102 0.000 2.432 130 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 130 V C -0.238 175.865 176.094 0.015 0.000 1.043 130 V CA -0.230 62.095 62.300 0.040 0.000 0.925 130 V CB 1.095 32.917 31.823 -0.002 0.000 0.985 130 V HN 0.676 nan 8.190 nan 0.000 0.466 131 I N 4.492 125.061 120.570 -0.002 0.000 2.420 131 I HA 0.395 4.565 4.170 -0.000 0.000 0.282 131 I C 0.460 176.560 176.117 -0.029 0.000 1.019 131 I CA 0.013 61.310 61.300 -0.006 0.000 1.130 131 I CB 0.734 38.740 38.000 0.010 0.000 1.262 131 I HN 0.758 nan 8.210 nan 0.000 0.454 132 D N 5.110 125.491 120.400 -0.030 0.000 4.134 132 D HA -0.305 4.335 4.640 -0.000 0.000 0.141 132 D C 0.962 177.222 176.300 -0.066 0.000 0.779 132 D CA 2.268 56.245 54.000 -0.038 0.000 1.126 132 D CB -0.115 40.667 40.800 -0.029 0.000 0.523 132 D HN 0.673 nan 8.370 nan 0.000 0.513 133 E N 0.400 120.554 120.200 -0.076 0.000 2.474 133 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 133 E C -0.079 176.416 176.600 -0.174 0.000 1.039 133 E CA -0.078 56.256 56.400 -0.111 0.000 0.881 133 E CB 0.056 29.706 29.700 -0.082 0.000 0.970 133 E HN 0.264 nan 8.360 nan 0.000 0.486 134 N N 0.006 118.617 118.700 -0.148 0.000 2.370 134 N HA 0.259 4.999 4.740 -0.000 0.000 0.303 134 N C -0.742 174.666 175.510 -0.169 0.000 1.103 134 N CA -0.556 52.401 53.050 -0.155 0.000 0.848 134 N CB 0.789 39.249 38.487 -0.045 0.000 1.235 134 N HN -0.170 nan 8.380 nan 0.000 0.496 135 F N 0.550 120.501 119.950 0.001 0.000 2.553 135 F HA 0.401 4.928 4.527 0.000 0.000 0.356 135 F C 1.531 177.332 175.800 0.001 0.000 1.142 135 F CA 0.359 58.360 58.000 0.001 0.000 1.322 135 F CB 0.174 39.175 39.000 0.001 0.000 1.126 135 F HN 0.428 nan 8.300 nan 0.000 0.599 136 G N 0.654 109.599 108.800 0.241 0.000 2.866 136 G HA2 0.671 4.630 3.960 -0.000 0.000 0.289 136 G HA3 0.671 4.630 3.960 -0.000 0.000 0.289 136 G C -2.060 172.897 174.900 0.095 0.000 1.396 136 G CA -0.767 44.409 45.100 0.128 0.000 0.848 136 G HN 0.498 nan 8.290 nan 0.000 0.515 137 V N 0.096 120.043 119.914 0.054 0.000 2.709 137 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 137 V C -0.210 175.899 176.094 0.025 0.000 1.062 137 V CA -0.864 61.455 62.300 0.031 0.000 0.901 137 V CB 1.867 33.699 31.823 0.015 0.000 1.003 137 V HN 0.785 nan 8.190 nan 0.000 0.425 138 R N 4.431 124.943 120.500 0.020 0.000 2.265 138 R HA 0.492 4.832 4.340 -0.000 0.000 0.319 138 R C -0.649 175.657 176.300 0.010 0.000 1.006 138 R CA -0.751 55.358 56.100 0.016 0.000 0.880 138 R CB 0.820 31.130 30.300 0.016 0.000 1.077 138 R HN 0.590 nan 8.270 nan 0.000 0.454 139 I N 5.135 125.710 120.570 0.008 0.000 2.598 139 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 139 I C 1.562 177.681 176.117 0.004 0.000 1.140 139 I CA 0.556 61.859 61.300 0.005 0.000 1.420 139 I CB 0.704 38.707 38.000 0.004 0.000 1.387 139 I HN 0.812 nan 8.210 nan 0.000 0.553 140 T N 1.947 116.502 114.554 0.002 0.000 2.969 140 T HA 0.289 4.639 4.350 -0.000 0.000 0.250 140 T C 0.477 175.177 174.700 0.000 0.000 1.021 140 T CA -0.117 61.984 62.100 0.001 0.000 1.003 140 T CB 0.455 69.323 68.868 0.000 0.000 1.040 140 T HN 0.594 nan 8.240 nan 0.000 0.492 141 E N 0.279 120.479 120.200 -0.001 0.000 2.290 141 E HA 0.727 5.077 4.350 -0.000 0.000 0.274 141 E C -1.757 174.842 176.600 -0.001 0.000 0.889 141 E CA -0.681 55.719 56.400 -0.001 0.000 0.760 141 E CB 2.981 32.680 29.700 -0.002 0.000 1.206 141 E HN 0.317 nan 8.360 nan 0.000 0.419 142 I N 2.026 122.595 120.570 -0.000 0.000 2.841 142 I HA 0.321 4.491 4.170 -0.000 0.000 0.298 142 I C -0.806 175.311 176.117 -0.000 0.000 1.304 142 I CA -1.136 60.164 61.300 -0.000 0.000 1.019 142 I CB 1.686 39.686 38.000 0.001 0.000 1.282 142 I HN 0.465 nan 8.210 nan 0.000 0.432 143 V N 3.071 122.985 119.914 -0.000 0.000 3.133 143 V HA 0.507 4.627 4.120 -0.000 0.000 0.305 143 V C 0.560 176.654 176.094 0.000 0.000 1.084 143 V CA 0.053 62.353 62.300 -0.000 0.000 1.089 143 V CB 1.159 32.982 31.823 -0.001 0.000 1.073 143 V HN 0.877 nan 8.190 nan 0.000 0.477 144 S N 1.727 117.427 115.700 0.000 0.000 2.573 144 S HA 0.236 4.706 4.470 -0.000 0.000 0.277 144 S C -1.519 173.082 174.600 0.000 0.000 1.346 144 S CA -0.158 58.042 58.200 0.000 0.000 1.034 144 S CB 0.432 63.632 63.200 0.000 0.000 0.879 144 S HN 0.749 nan 8.310 nan 0.000 0.528 145 P HA -0.107 nan 4.420 nan 0.000 0.216 145 P C 1.391 178.692 177.300 0.001 0.000 1.150 145 P CA 1.264 64.364 63.100 0.001 0.000 0.837 145 P CB 0.054 31.755 31.700 0.001 0.000 0.786 146 K N 0.284 120.684 120.400 0.000 0.000 2.057 146 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 146 K C 1.916 178.516 176.600 0.000 0.000 1.049 146 K CA 1.498 57.785 56.287 0.000 0.000 0.931 146 K CB -0.220 32.280 32.500 0.000 0.000 0.714 146 K HN 0.101 nan 8.250 nan 0.000 0.440 147 E N -0.147 120.053 120.200 0.000 0.000 2.204 147 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 147 E C 2.088 178.688 176.600 -0.000 0.000 0.989 147 E CA 0.826 57.226 56.400 -0.000 0.000 0.824 147 E CB 0.092 29.792 29.700 -0.000 0.000 0.756 147 E HN 0.264 nan 8.360 nan 0.000 0.477 148 R N 0.448 120.948 120.500 0.000 0.000 2.075 148 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 148 R C 2.434 178.734 176.300 0.000 0.000 1.126 148 R CA 0.833 56.933 56.100 0.000 0.000 0.963 148 R CB -0.276 30.025 30.300 0.001 0.000 0.858 148 R HN 0.161 nan 8.270 nan 0.000 0.435 149 L N 0.817 122.040 121.223 0.000 0.000 2.042 149 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 149 L C 2.232 179.103 176.870 0.000 0.000 1.076 149 L CA 1.552 56.392 54.840 0.000 0.000 0.749 149 L CB -0.298 41.761 42.059 0.000 0.000 0.893 149 L HN 0.283 nan 8.230 nan 0.000 0.432 150 E N -0.156 120.044 120.200 -0.000 0.000 2.051 150 E HA -0.243 4.106 4.350 -0.000 0.000 0.192 150 E C 2.307 178.907 176.600 -0.000 0.000 0.991 150 E CA 1.153 57.553 56.400 -0.000 0.000 0.799 150 E CB -0.109 29.591 29.700 -0.000 0.000 0.748 150 E HN 0.428 nan 8.360 nan 0.000 0.449 151 L N 0.517 121.740 121.223 -0.000 0.000 2.056 151 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 151 L C 2.344 179.214 176.870 -0.001 0.000 1.078 151 L CA 0.806 55.645 54.840 -0.001 0.000 0.749 151 L CB -0.192 41.866 42.059 -0.001 0.000 0.901 151 L HN 0.174 nan 8.230 nan 0.000 0.433 152 L N -0.694 120.529 121.223 -0.000 0.000 2.291 152 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 152 L C 1.541 178.411 176.870 -0.000 0.000 1.120 152 L CA 0.835 55.675 54.840 -0.000 0.000 0.799 152 L CB -0.377 41.682 42.059 0.000 0.000 0.925 152 L HN 0.294 nan 8.230 nan 0.000 0.446 153 N N -0.786 117.914 118.700 -0.000 0.000 2.353 153 N HA -0.000 4.739 4.740 -0.000 0.000 0.185 153 N C 0.361 175.871 175.510 -0.000 0.000 1.098 153 N CA 0.008 53.058 53.050 -0.000 0.000 0.872 153 N CB 0.280 38.767 38.487 -0.000 0.000 0.970 153 N HN 0.310 nan 8.380 nan 0.000 0.467 154 E N 0.000 120.200 120.200 -0.000 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 154 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 154 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440